data_30319 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures ; _BMRB_accession_number 30319 _BMRB_flat_file_name bmr30319.str _Entry_type original _Submission_date 2017-08-01 _Accession_date 2017-08-01 _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 Wu H. . . 2 Wu Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 210 "13C chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-22 update BMRB 'update entry citation' 2017-09-28 original author 'original release' stop_ _Original_release_date 2017-09-27 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 SER-PRO-GLU-GLU-ARG-ALA-GLN-LEU-CYS-THR-ALA-ALA-GLU-LYS-ALA-ASP-GLU-LEU-GLY _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 entity_2 $entity_B74 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 2020.178 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; SPEERAQLCTAAEKADELG ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 GLU 4 GLU 5 ARG 6 ALA 7 GLN 8 LEU 9 CYS 10 THR 11 ALA 12 ALA 13 GLU 14 LYS 15 ALA 16 ASP 17 GLU 18 LEU 19 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_B74 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_B74 ((3-methylphenyl)methanol)" _BMRB_code B74 _PDB_code B74 _Molecular_mass 122.164 _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 CB1 CB1 C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? CB2 CB2 C . 0 . ? O1 O1 O . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HG HG H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? H1 H1 H . 0 . ? H2 H2 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 CE2 CZ ? ? SING CE2 CD2 ? ? SING CZ CE1 ? ? SING CB2 CD2 ? ? DOUB CD2 CG ? ? DOUB CE1 CD1 ? ? SING CG CD1 ? ? SING CD1 CB1 ? ? SING CB1 O1 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CG HG ? ? SING CE1 HE1 ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 H1 ? ? SING O1 H2 ? ? 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 CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 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 C 13 protons ppm 4.77 internal indirect . . . 0.25144953 water H 1 protons ppm 4.77 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_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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, 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 SER H H 8.38 0.05 1 2 1 1 SER HA H 4.31 0.05 1 3 1 1 SER HB2 H 4.01 0.05 1 4 1 1 SER HB3 H 4.01 0.05 1 5 1 1 SER HG H 4.87 0.05 1 6 1 1 SER CB C 63.13 0.20 1 7 2 2 PRO HA H 4.27 0.05 1 8 2 2 PRO HB2 H 2.00 0.05 1 9 2 2 PRO HB3 H 2.42 0.05 1 10 2 2 PRO HG2 H 2.09 0.05 1 11 2 2 PRO HG3 H 2.24 0.05 1 12 2 2 PRO HD2 H 3.96 0.05 1 13 2 2 PRO HD3 H 3.96 0.05 1 14 2 2 PRO CA C 65.77 0.20 1 15 2 2 PRO CB C 31.83 0.20 1 16 2 2 PRO CG C 28.03 0.20 1 17 2 2 PRO CD C 50.36 0.20 1 18 3 3 GLU H H 8.65 0.05 1 19 3 3 GLU HA H 4.18 0.05 1 20 3 3 GLU HB2 H 2.02 0.05 1 21 3 3 GLU HB3 H 2.11 0.05 1 22 3 3 GLU HG2 H 2.43 0.05 1 23 3 3 GLU HG3 H 2.51 0.05 1 24 3 3 GLU CA C 59.15 0.20 1 25 3 3 GLU CB C 28.18 0.20 1 26 4 4 GLU H H 7.94 0.05 1 27 4 4 GLU HA H 4.15 0.05 1 28 4 4 GLU HB2 H 2.20 0.05 1 29 4 4 GLU HB3 H 2.20 0.05 1 30 4 4 GLU HG2 H 2.48 0.05 1 31 4 4 GLU HG3 H 2.48 0.05 1 32 4 4 GLU CA C 57.98 0.20 1 33 4 4 GLU CB C 28.54 0.20 1 34 5 5 ARG H H 8.43 0.05 1 35 5 5 ARG HA H 4.07 0.05 1 36 5 5 ARG HB2 H 1.88 0.05 1 37 5 5 ARG HB3 H 1.95 0.05 1 38 5 5 ARG HG2 H 1.65 0.05 1 39 5 5 ARG HG3 H 1.79 0.05 1 40 5 5 ARG HD2 H 3.18 0.05 1 41 5 5 ARG HD3 H 3.21 0.05 1 42 5 5 ARG HE H 7.11 0.05 1 43 5 5 ARG CA C 59.48 0.20 1 44 5 5 ARG CB C 30.29 0.20 1 45 5 5 ARG CG C 28.26 0.20 1 46 5 5 ARG CD C 43.85 0.20 1 47 6 6 ALA H H 8.12 0.05 1 48 6 6 ALA HA H 4.17 0.05 1 49 6 6 ALA HB H 1.49 0.05 1 50 6 6 ALA CA C 54.83 0.20 1 51 6 6 ALA CB C 18.09 0.20 1 52 7 7 GLN H H 7.93 0.05 1 53 7 7 GLN HA H 4.12 0.05 1 54 7 7 GLN HB2 H 2.19 0.05 1 55 7 7 GLN HB3 H 2.19 0.05 1 56 7 7 GLN HG2 H 2.45 0.05 1 57 7 7 GLN HG3 H 2.55 0.05 1 58 7 7 GLN HE21 H 7.54 0.05 1 59 7 7 GLN HE22 H 6.91 0.05 1 60 7 7 GLN CA C 58.35 0.20 1 61 8 8 LEU H H 8.09 0.05 1 62 8 8 LEU HA H 4.17 0.05 1 63 8 8 LEU HB2 H 1.90 0.05 1 64 8 8 LEU HB3 H 1.90 0.05 1 65 8 8 LEU HG H 1.80 0.05 1 66 8 8 LEU HD1 H 0.94 0.05 2 67 8 8 LEU HD2 H 0.96 0.05 2 68 8 8 LEU CA C 54.49 0.20 1 69 8 8 LEU CB C 41.99 0.20 1 70 8 8 LEU CG C 27.08 0.20 1 71 8 8 LEU CD1 C 23.50 0.20 1 72 8 8 LEU CD2 C 25.34 0.20 1 73 9 9 CYS H H 8.25 0.05 1 74 9 9 CYS HA H 3.98 0.05 1 75 9 9 CYS HB2 H 2.91 0.05 1 76 9 9 CYS HB3 H 2.97 0.05 1 77 9 9 CYS CA C 50.36 0.20 1 78 9 9 CYS CB C 33.11 0.20 1 79 10 10 THR H H 8.19 0.05 1 80 10 10 THR HA H 4.26 0.05 1 81 10 10 THR HB H 3.96 0.05 1 82 10 10 THR HG2 H 1.25 0.05 1 83 10 10 THR CA C 65.16 0.20 1 84 10 10 THR CB C 69.48 0.20 1 85 10 10 THR CG2 C 21.77 0.20 1 86 11 11 ALA H H 8.07 0.05 1 87 11 11 ALA HA H 4.10 0.05 1 88 11 11 ALA HB H 1.47 0.05 1 89 11 11 ALA CA C 54.99 0.20 1 90 12 12 ALA H H 8.08 0.05 1 91 12 12 ALA HA H 4.18 0.05 1 92 12 12 ALA HB H 1.41 0.05 1 93 12 12 ALA CA C 57.49 0.20 1 94 12 12 ALA CB C 18.75 0.20 1 95 13 13 GLU H H 8.12 0.05 1 96 13 13 GLU HA H 4.08 0.05 1 97 13 13 GLU HB2 H 2.06 0.05 1 98 13 13 GLU HB3 H 2.20 0.05 1 99 13 13 GLU HG2 H 2.43 0.05 1 100 13 13 GLU HG3 H 2.50 0.05 1 101 13 13 GLU CA C 58.22 0.20 1 102 13 13 GLU CB C 25.65 0.20 1 103 14 14 LYS H H 7.86 0.05 1 104 14 14 LYS HA H 4.17 0.05 1 105 14 14 LYS HB2 H 1.85 0.05 1 106 14 14 LYS HB3 H 1.90 0.05 1 107 14 14 LYS HG2 H 1.44 0.05 1 108 14 14 LYS HG3 H 1.54 0.05 1 109 14 14 LYS HD2 H 1.66 0.05 1 110 14 14 LYS HD3 H 1.66 0.05 1 111 14 14 LYS HE2 H 2.95 0.05 1 112 14 14 LYS HE3 H 2.95 0.05 1 113 14 14 LYS HZ H 7.61 0.05 1 114 14 14 LYS CB C 32.56 0.20 1 115 14 14 LYS CG C 25.13 0.20 1 116 14 14 LYS CD C 24.52 0.20 1 117 15 15 ALA H H 7.75 0.05 1 118 15 15 ALA HA H 4.27 0.05 1 119 15 15 ALA HB H 1.48 0.05 1 120 15 15 ALA CA C 53.55 0.20 1 121 15 15 ALA CB C 18.72 0.20 1 122 16 16 ASP H H 8.09 0.05 1 123 16 16 ASP HA H 4.72 0.05 1 124 16 16 ASP HB2 H 2.84 0.05 1 125 16 16 ASP HB3 H 2.96 0.05 1 126 16 16 ASP CB C 38.50 0.20 1 127 17 17 GLU H H 8.11 0.05 1 128 17 17 GLU HA H 4.21 0.05 1 129 17 17 GLU HB2 H 2.10 0.05 1 130 17 17 GLU HB3 H 2.19 0.05 1 131 17 17 GLU HG2 H 2.49 0.05 1 132 17 17 GLU HG3 H 2.56 0.05 1 133 17 17 GLU CA C 57.44 0.20 1 134 17 17 GLU CB C 28.76 0.20 1 135 17 17 GLU CG C 33.54 0.20 1 136 18 18 LEU H H 8.18 0.05 1 137 18 18 LEU HA H 4.45 0.05 1 138 18 18 LEU HB2 H 1.74 0.05 1 139 18 18 LEU HB3 H 1.74 0.05 1 140 18 18 LEU HG H 1.66 0.05 1 141 18 18 LEU HD1 H 0.89 0.05 2 142 18 18 LEU HD2 H 0.95 0.05 2 143 18 18 LEU CA C 54.94 0.20 1 144 18 18 LEU CB C 42.01 0.20 1 145 18 18 LEU CD1 C 22.97 0.20 1 146 19 19 GLY H H 8.12 0.05 1 147 19 19 GLY HA2 H 3.96 0.05 1 148 19 19 GLY HA3 H 4.08 0.05 1 149 19 19 GLY CA C 45.06 0.20 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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, 2' _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 SER H H 8.38 0.05 1 2 1 1 SER HA H 4.31 0.05 1 3 1 1 SER HB2 H 4.01 0.05 1 4 1 1 SER HB3 H 4.01 0.05 1 5 1 1 SER HG H 4.87 0.05 1 6 1 1 SER CB C 63.13 0.20 1 7 2 2 PRO HA H 4.27 0.05 1 8 2 2 PRO HB2 H 2.00 0.05 1 9 2 2 PRO HB3 H 2.42 0.05 1 10 2 2 PRO HG2 H 2.09 0.05 1 11 2 2 PRO HG3 H 2.24 0.05 1 12 2 2 PRO HD2 H 3.96 0.05 1 13 2 2 PRO HD3 H 3.96 0.05 1 14 2 2 PRO CA C 65.77 0.20 1 15 2 2 PRO CB C 31.83 0.20 1 16 2 2 PRO CG C 28.03 0.20 1 17 2 2 PRO CD C 50.36 0.20 1 18 3 3 GLU H H 8.65 0.05 1 19 3 3 GLU HA H 4.18 0.05 1 20 3 3 GLU HB2 H 2.02 0.05 1 21 3 3 GLU HB3 H 2.11 0.05 1 22 3 3 GLU HG2 H 2.43 0.05 1 23 3 3 GLU HG3 H 2.51 0.05 1 24 3 3 GLU CA C 59.15 0.20 1 25 3 3 GLU CB C 28.18 0.20 1 26 4 4 GLU H H 7.94 0.05 1 27 4 4 GLU HA H 4.15 0.05 1 28 4 4 GLU HB2 H 2.20 0.05 1 29 4 4 GLU HB3 H 2.20 0.05 1 30 4 4 GLU HG2 H 2.48 0.05 1 31 4 4 GLU HG3 H 2.48 0.05 1 32 4 4 GLU CA C 57.98 0.20 1 33 4 4 GLU CB C 28.54 0.20 1 34 5 5 ARG H H 8.43 0.05 1 35 5 5 ARG HA H 4.07 0.05 1 36 5 5 ARG HB2 H 1.88 0.05 1 37 5 5 ARG HB3 H 1.95 0.05 1 38 5 5 ARG HG2 H 1.65 0.05 1 39 5 5 ARG HG3 H 1.79 0.05 1 40 5 5 ARG HD2 H 3.18 0.05 1 41 5 5 ARG HD3 H 3.21 0.05 1 42 5 5 ARG HE H 7.11 0.05 1 43 5 5 ARG CA C 59.48 0.20 1 44 5 5 ARG CB C 30.29 0.20 1 45 5 5 ARG CG C 28.26 0.20 1 46 5 5 ARG CD C 43.85 0.20 1 47 6 6 ALA H H 8.12 0.05 1 48 6 6 ALA HA H 4.17 0.05 1 49 6 6 ALA HB H 1.49 0.05 1 50 6 6 ALA CA C 54.83 0.20 1 51 6 6 ALA CB C 18.09 0.20 1 52 7 7 GLN H H 7.93 0.05 1 53 7 7 GLN HA H 4.12 0.05 1 54 7 7 GLN HB2 H 2.19 0.05 1 55 7 7 GLN HB3 H 2.19 0.05 1 56 7 7 GLN HG2 H 2.45 0.05 1 57 7 7 GLN HG3 H 2.55 0.05 1 58 7 7 GLN HE21 H 7.54 0.05 1 59 7 7 GLN HE22 H 6.91 0.05 1 60 7 7 GLN CA C 58.35 0.20 1 61 8 8 LEU H H 8.09 0.05 1 62 8 8 LEU HA H 4.17 0.05 1 63 8 8 LEU HB2 H 1.90 0.05 1 64 8 8 LEU HB3 H 1.90 0.05 1 65 8 8 LEU HG H 1.80 0.05 1 66 8 8 LEU HD1 H 0.94 0.05 2 67 8 8 LEU HD2 H 0.96 0.05 2 68 8 8 LEU CA C 54.49 0.20 1 69 8 8 LEU CB C 41.99 0.20 1 70 8 8 LEU CG C 27.08 0.20 1 71 8 8 LEU CD1 C 23.50 0.20 1 72 8 8 LEU CD2 C 25.34 0.20 1 73 9 9 CYS H H 8.25 0.05 1 74 9 9 CYS HA H 3.98 0.05 1 75 9 9 CYS HB2 H 2.91 0.05 1 76 9 9 CYS HB3 H 2.97 0.05 1 77 9 9 CYS CA C 50.36 0.20 1 78 9 9 CYS CB C 33.11 0.20 1 79 10 10 THR H H 8.19 0.05 1 80 10 10 THR HA H 4.26 0.05 1 81 10 10 THR HB H 3.96 0.05 1 82 10 10 THR HG2 H 1.25 0.05 1 83 10 10 THR CA C 65.16 0.20 1 84 10 10 THR CB C 69.48 0.20 1 85 10 10 THR CG2 C 21.77 0.20 1 86 11 11 ALA H H 8.07 0.05 1 87 11 11 ALA HA H 4.10 0.05 1 88 11 11 ALA HB H 1.47 0.05 1 89 11 11 ALA CA C 54.99 0.20 1 90 12 12 ALA H H 8.08 0.05 1 91 12 12 ALA HA H 4.18 0.05 1 92 12 12 ALA HB H 1.41 0.05 1 93 12 12 ALA CA C 57.49 0.20 1 94 12 12 ALA CB C 18.75 0.20 1 95 13 13 GLU H H 8.12 0.05 1 96 13 13 GLU HA H 4.08 0.05 1 97 13 13 GLU HB2 H 2.06 0.05 1 98 13 13 GLU HB3 H 2.20 0.05 1 99 13 13 GLU HG2 H 2.43 0.05 1 100 13 13 GLU HG3 H 2.50 0.05 1 101 13 13 GLU CA C 58.22 0.20 1 102 13 13 GLU CB C 25.65 0.20 1 103 14 14 LYS H H 7.86 0.05 1 104 14 14 LYS HA H 4.17 0.05 1 105 14 14 LYS HB2 H 1.85 0.05 1 106 14 14 LYS HB3 H 1.90 0.05 1 107 14 14 LYS HG2 H 1.44 0.05 1 108 14 14 LYS HG3 H 1.54 0.05 1 109 14 14 LYS HD2 H 1.66 0.05 1 110 14 14 LYS HD3 H 1.66 0.05 1 111 14 14 LYS HE2 H 2.95 0.05 1 112 14 14 LYS HE3 H 2.95 0.05 1 113 14 14 LYS HZ H 7.61 0.05 1 114 14 14 LYS CB C 32.56 0.20 1 115 14 14 LYS CG C 25.13 0.20 1 116 14 14 LYS CD C 24.52 0.20 1 117 15 15 ALA H H 7.75 0.05 1 118 15 15 ALA HA H 4.27 0.05 1 119 15 15 ALA HB H 1.48 0.05 1 120 15 15 ALA CA C 53.55 0.20 1 121 15 15 ALA CB C 18.72 0.20 1 122 16 16 ASP H H 8.09 0.05 1 123 16 16 ASP HA H 4.72 0.05 1 124 16 16 ASP HB2 H 2.84 0.05 1 125 16 16 ASP HB3 H 2.96 0.05 1 126 16 16 ASP CB C 38.50 0.20 1 127 17 17 GLU H H 8.11 0.05 1 128 17 17 GLU HA H 4.21 0.05 1 129 17 17 GLU HB2 H 2.10 0.05 1 130 17 17 GLU HB3 H 2.19 0.05 1 131 17 17 GLU HG2 H 2.49 0.05 1 132 17 17 GLU HG3 H 2.56 0.05 1 133 17 17 GLU CA C 57.44 0.20 1 134 17 17 GLU CB C 28.76 0.20 1 135 17 17 GLU CG C 33.54 0.20 1 136 18 18 LEU H H 8.18 0.05 1 137 18 18 LEU HA H 4.45 0.05 1 138 18 18 LEU HB2 H 1.74 0.05 1 139 18 18 LEU HB3 H 1.74 0.05 1 140 18 18 LEU HG H 1.66 0.05 1 141 18 18 LEU HD1 H 0.89 0.05 2 142 18 18 LEU HD2 H 0.95 0.05 2 143 18 18 LEU CA C 54.94 0.20 1 144 18 18 LEU CB C 42.01 0.20 1 145 18 18 LEU CD1 C 22.97 0.20 1 146 19 19 GLY H H 8.12 0.05 1 147 19 19 GLY HA2 H 3.96 0.05 1 148 19 19 GLY HA3 H 4.08 0.05 1 stop_ save_