data_30144 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Designed Peptide NC_cHh_DL_D1 ; _BMRB_accession_number 30144 _BMRB_flat_file_name bmr30144.str _Entry_type original _Submission_date 2016-07-19 _Accession_date 2016-07-19 _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 Harvey P. J. . 2 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 167 "13C chemical shifts" 46 "15N chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-22 update BMRB 'update entry citation' 2016-09-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30138 'Designed Peptide NC_HEE_D1' 30140 'Designed Peptide NC_EHE_D1' 30141 'Designed Peptide NC_EEH_D2' 30142 'Designed Peptide NC_EEH_D1' 30143 'Designed Peptide NC_cHH_D1' 30145 'Designed Peptide NC_cHHH_D1' 30146 'Designed Peptide NC_cEE_D1' stop_ _Original_release_date 2016-09-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Accurate de novo design of hyperstable constrained peptides. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27626386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhardwaj G. . . 2 Mulligan V. K. . 3 Bahl C. D. . 4 Gilmore J. M. . 5 Harvey P. J. . 6 Cheneval O. . . 7 Buchko G. W. . 8 Pulavarti S. V. . 9 Kaas Q. . . 10 Eletsky A. . . 11 Huang P. S. . 12 Johnsen W. A. . 13 Greisen P. J. . 14 Rocklin G. J. . 15 Song Y. . . 16 Linsky T. W. . 17 Watkins A. . . 18 Rettie S. A. . 19 Xu X. . . 20 Carter L. P. . 21 Bonneau R. . . 22 Olson J. M. . 23 Coutsias E. . . 24 Correnti C. E. . 25 Szyperski T. . . 26 Craik D. J. . 27 Baker D. . . stop_ _Journal_abbreviation Nature _Journal_volume 538 _Journal_issue 7625 _Journal_ASTM NATUAS _Journal_ISSN 1476-4687 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 329 _Page_last 335 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Designed peptide NC_cHh_DL_D1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 3166.503 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; NPELQRKCKELXTRXXXXXX XXXXSD ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 PRO 3 GLU 4 LEU 5 GLN 6 ARG 7 LYS 8 CYS 9 LYS 10 GLU 11 LEU 12 DAS 13 THR 14 ARG 15 DPR 16 DGL 17 DAL 18 DGL 19 DAR 20 DLY 21 DCY 22 DAR 23 DGL 24 DGL 25 SER 26 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ARGININE _BMRB_code DAR _PDB_code DAR _Standard_residue_derivative . _Molecular_mass 175.209 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAS _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-ASPARTIC ACID' _BMRB_code DAS _PDB_code DAS _Standard_residue_derivative . _Molecular_mass 133.103 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING CG OD2 ? ? SING OD2 HD2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DCY _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-CYSTEINE _BMRB_code DCY _PDB_code DCY _Standard_residue_derivative . _Molecular_mass 121.158 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SG HG ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DGL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-GLUTAMIC ACID' _BMRB_code DGL _PDB_code DGL _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DLY _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-LYSINE _BMRB_code DLY _PDB_code DLY _Standard_residue_derivative . _Molecular_mass 146.188 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HZ1 HZ1 H . 0 . ? HZ2 HZ2 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ HZ1 ? ? SING NZ HZ2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT 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 N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ 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 '1.0 mg/mL design peptide NC_cHh_DL_D1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mg/mL design peptide NC_cHh_DL_D1, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_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 CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_ECOSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.1 pH pressure 1 . . temperature 298 0.1 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D ECOSY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 ASN H H 8.364 0.001 1 2 1 1 ASN HA H 4.847 0.007 1 3 1 1 ASN HB2 H 2.837 0.003 2 4 1 1 ASN HB3 H 2.901 0.004 2 5 1 1 ASN HD21 H 7.945 0.001 1 6 1 1 ASN HD22 H 7.212 0.004 1 7 1 1 ASN CA C 51.840 0.000 1 8 1 1 ASN CB C 39.279 0.010 1 9 1 1 ASN N N 122.514 0.000 1 10 1 1 ASN ND2 N 113.992 0.006 1 11 2 2 PRO HA H 4.329 0.005 1 12 2 2 PRO HB2 H 2.009 0.002 2 13 2 2 PRO HB3 H 2.403 0.004 2 14 2 2 PRO HG2 H 2.080 0.004 2 15 2 2 PRO HG3 H 2.154 0.005 2 16 2 2 PRO HD2 H 3.842 0.002 2 17 2 2 PRO HD3 H 4.135 0.003 2 18 2 2 PRO CA C 65.512 0.000 1 19 2 2 PRO CB C 32.294 0.000 1 20 2 2 PRO CD C 51.210 0.001 1 21 3 3 GLU H H 7.939 0.001 1 22 3 3 GLU HA H 4.160 0.002 1 23 3 3 GLU HB2 H 2.081 0.001 2 24 3 3 GLU HB3 H 2.145 0.000 2 25 3 3 GLU HG2 H 2.428 0.006 1 26 3 3 GLU HG3 H 2.438 0.008 1 27 3 3 GLU N N 117.522 0.000 1 28 4 4 LEU H H 7.753 0.002 1 29 4 4 LEU HA H 4.139 0.004 1 30 4 4 LEU HB2 H 1.646 0.006 2 31 4 4 LEU HB3 H 1.790 0.002 2 32 4 4 LEU HD1 H 0.964 0.003 1 33 4 4 LEU HD2 H 0.869 0.004 1 34 4 4 LEU CB C 41.165 0.015 1 35 4 4 LEU CD1 C 24.688 0.000 1 36 4 4 LEU CD2 C 23.739 0.000 1 37 4 4 LEU N N 121.171 0.000 1 38 5 5 GLN H H 8.500 0.001 1 39 5 5 GLN HA H 4.011 0.002 1 40 5 5 GLN HB2 H 2.041 0.001 2 41 5 5 GLN HB3 H 2.128 0.007 2 42 5 5 GLN HG2 H 2.343 0.003 2 43 5 5 GLN HG3 H 2.489 0.006 2 44 5 5 GLN HE21 H 7.574 0.002 1 45 5 5 GLN HE22 H 6.819 0.003 1 46 5 5 GLN CA C 59.256 0.000 1 47 5 5 GLN CG C 34.188 0.000 1 48 5 5 GLN N N 119.095 0.000 1 49 5 5 GLN NE2 N 111.480 0.007 1 50 6 6 ARG H H 7.853 0.002 1 51 6 6 ARG HA H 4.059 0.004 1 52 6 6 ARG HB2 H 1.940 0.003 1 53 6 6 ARG HB3 H 1.940 0.003 1 54 6 6 ARG HG2 H 1.606 0.002 2 55 6 6 ARG HG3 H 1.784 0.003 2 56 6 6 ARG HD2 H 3.219 0.002 1 57 6 6 ARG HD3 H 3.219 0.002 1 58 6 6 ARG HE H 7.327 0.002 1 59 6 6 ARG CA C 59.485 0.000 1 60 6 6 ARG CD C 43.283 0.000 1 61 7 7 LYS H H 7.738 0.003 1 62 7 7 LYS HA H 4.081 0.007 1 63 7 7 LYS HB2 H 1.902 0.000 2 64 7 7 LYS HB3 H 1.904 0.005 2 65 7 7 LYS HG2 H 1.457 0.002 1 66 7 7 LYS HG3 H 1.457 0.001 1 67 7 7 LYS HE2 H 2.961 0.000 1 68 7 7 LYS HE3 H 2.961 0.000 1 69 7 7 LYS CA C 58.747 0.000 1 70 7 7 LYS CB C 32.173 0.000 1 71 7 7 LYS CG C 25.212 0.000 1 72 7 7 LYS N N 119.007 0.000 1 73 8 8 CYS H H 8.445 0.003 1 74 8 8 CYS HA H 4.437 0.002 1 75 8 8 CYS HB2 H 3.168 0.003 2 76 8 8 CYS HB3 H 3.301 0.004 2 77 8 8 CYS CA C 56.920 0.000 1 78 8 8 CYS CB C 36.067 0.002 1 79 8 8 CYS N N 118.244 0.000 1 80 9 9 LYS H H 7.979 0.003 1 81 9 9 LYS HA H 4.161 0.004 1 82 9 9 LYS HB2 H 1.949 0.003 1 83 9 9 LYS HB3 H 1.949 0.003 1 84 9 9 LYS HG2 H 1.517 0.001 1 85 9 9 LYS HG3 H 1.517 0.001 1 86 9 9 LYS HD2 H 1.703 0.000 1 87 9 9 LYS HD3 H 1.703 0.000 1 88 9 9 LYS HE2 H 2.990 0.001 1 89 9 9 LYS HE3 H 2.990 0.001 1 90 9 9 LYS HZ H 7.554 0.001 1 91 9 9 LYS CG C 24.995 0.000 1 92 10 10 GLU H H 7.603 0.002 1 93 10 10 GLU HA H 4.155 0.005 1 94 10 10 GLU HB2 H 2.172 0.003 1 95 10 10 GLU HB3 H 2.172 0.003 1 96 10 10 GLU HG2 H 2.489 0.002 2 97 10 10 GLU HG3 H 2.591 0.001 2 98 10 10 GLU N N 116.303 0.000 1 99 11 11 LEU H H 7.695 0.002 1 100 11 11 LEU HA H 4.150 0.004 1 101 11 11 LEU HB2 H 1.552 0.007 2 102 11 11 LEU HB3 H 1.818 0.002 2 103 11 11 LEU HD1 H 0.846 0.007 1 104 11 11 LEU HD2 H 0.827 0.008 1 105 11 11 LEU CB C 43.030 0.004 1 106 11 11 LEU CD1 C 25.336 0.000 1 107 11 11 LEU CD2 C 23.549 0.000 1 108 11 11 LEU N N 119.093 0.000 1 109 12 12 DAS H H 7.316 0.002 1 110 12 12 DAS N N 117.569 0.000 1 111 12 12 DAS CA C 54.421 0.000 1 112 12 12 DAS HA H 4.651 0.006 1 113 12 12 DAS HB2 H 2.936 0.003 1 114 12 12 DAS HB3 H 2.936 0.003 1 115 13 13 THR H H 8.842 0.003 1 116 13 13 THR HA H 4.451 0.003 1 117 13 13 THR HB H 4.589 0.003 1 118 13 13 THR HG2 H 1.168 0.001 1 119 13 13 THR CA C 61.037 0.000 1 120 13 13 THR CB C 69.447 0.000 1 121 13 13 THR CG2 C 21.193 0.000 1 122 13 13 THR N N 116.759 0.000 1 123 14 14 ARG H H 8.011 0.002 1 124 14 14 ARG HA H 4.513 0.002 1 125 14 14 ARG HB2 H 1.917 0.003 2 126 14 14 ARG HB3 H 2.000 0.004 2 127 14 14 ARG HG2 H 1.799 0.005 1 128 14 14 ARG HG3 H 1.799 0.005 1 129 14 14 ARG HD2 H 3.276 0.003 2 130 14 14 ARG HD3 H 3.334 0.005 2 131 14 14 ARG HE H 7.260 0.001 1 132 14 14 ARG CA C 56.168 0.000 1 133 14 14 ARG CB C 29.341 0.000 1 134 14 14 ARG CG C 27.706 0.000 1 135 14 14 ARG CD C 43.613 0.013 1 136 14 14 ARG N N 124.904 0.000 1 137 15 15 DPR CA C 65.124 0.000 1 138 15 15 DPR CB C 31.885 0.000 1 139 15 15 DPR CD C 50.709 0.011 1 140 15 15 DPR HA H 4.381 0.003 1 141 15 15 DPR HB2 H 2.404 0.003 2 142 15 15 DPR HB3 H 2.052 0.007 2 143 15 15 DPR HD2 H 4.101 0.002 2 144 15 15 DPR HD3 H 3.743 0.003 2 145 15 15 DPR HG2 H 2.109 0.001 1 146 15 15 DPR HG3 H 2.109 0.001 1 147 16 16 DGL H H 8.309 0.001 1 148 16 16 DGL N N 117.123 0.000 1 149 16 16 DGL CA C 57.904 0.000 1 150 16 16 DGL HA H 4.215 0.002 1 151 16 16 DGL HB2 H 2.171 0.002 1 152 16 16 DGL HB3 H 2.171 0.002 1 153 16 16 DGL HG2 H 2.527 0.003 1 154 16 16 DGL HG3 H 2.527 0.003 1 155 17 17 DAL H H 7.487 0.002 1 156 17 17 DAL N N 121.796 0.000 1 157 17 17 DAL CB C 19.431 0.000 1 158 17 17 DAL HA H 4.167 0.003 1 159 17 17 DAL HB1 H 1.459 0.002 1 160 17 17 DAL HB2 H 1.459 0.002 1 161 17 17 DAL HB3 H 1.459 0.002 1 162 18 18 DGL H H 7.854 0.003 1 163 18 18 DGL CA C 59.592 0.000 1 164 18 18 DGL HA H 3.766 0.004 1 165 18 18 DGL HB2 H 2.101 0.002 1 166 18 18 DGL HB3 H 2.101 0.002 1 167 18 18 DGL HG2 H 2.418 0.004 2 168 18 18 DGL HG3 H 2.392 0.004 2 169 19 19 DAR H H 7.903 0.001 1 170 19 19 DAR N N 117.996 0.000 1 171 19 19 DAR CA C 59.323 0.000 1 172 19 19 DAR CG C 27.259 0.008 1 173 19 19 DAR HA H 4.000 0.003 1 174 19 19 DAR HB2 H 1.882 0.003 1 175 19 19 DAR HB3 H 1.882 0.003 1 176 19 19 DAR HD2 H 3.222 0.000 1 177 19 19 DAR HD3 H 3.222 0.000 1 178 19 19 DAR HE H 7.288 0.002 1 179 19 19 DAR HG2 H 1.708 0.007 2 180 19 19 DAR HG3 H 1.572 0.006 2 181 20 20 DLY H H 7.796 0.003 1 182 20 20 DLY N N 119.732 0.000 1 183 20 20 DLY CA C 58.875 0.000 1 184 20 20 DLY CG C 24.910 0.000 1 185 20 20 DLY HA H 4.099 0.004 1 186 20 20 DLY HB2 H 1.888 0.005 1 187 20 20 DLY HB3 H 1.888 0.005 1 188 20 20 DLY HD2 H 1.676 0.000 1 189 20 20 DLY HD3 H 1.676 0.000 1 190 20 20 DLY HG2 H 1.515 0.004 1 191 20 20 DLY HG3 H 1.396 0.005 1 192 21 21 DCY H H 8.436 0.002 1 193 21 21 DCY N N 117.019 0.000 1 194 21 21 DCY CA C 57.600 0.000 1 195 21 21 DCY CB C 37.240 0.009 1 196 21 21 DCY HA H 4.356 0.004 1 197 21 21 DCY HB2 H 3.051 0.013 1 198 21 21 DCY HB3 H 3.023 0.017 1 199 22 22 DAR H H 7.969 0.002 1 200 22 22 DAR CA C 59.449 0.000 1 201 22 22 DAR CB C 29.980 0.000 1 202 22 22 DAR CG C 27.706 0.000 1 203 22 22 DAR HA H 4.057 0.003 1 204 22 22 DAR HB2 H 1.937 0.000 1 205 22 22 DAR HB3 H 1.937 0.000 1 206 22 22 DAR HD2 H 3.221 0.003 1 207 22 22 DAR HD3 H 3.221 0.003 1 208 22 22 DAR HG2 H 1.792 0.002 1 209 22 22 DAR HG3 H 1.654 0.000 1 210 23 23 DGL H H 7.921 0.002 1 211 23 23 DGL N N 118.349 0.000 1 212 23 23 DGL HA H 4.146 0.003 1 213 23 23 DGL HB2 H 2.175 0.002 1 214 23 23 DGL HB3 H 2.175 0.002 1 215 23 23 DGL HG2 H 2.577 0.008 1 216 23 23 DGL HG3 H 2.473 0.000 1 217 24 24 DGL H H 7.976 0.003 1 218 24 24 DGL HA H 4.150 0.002 1 219 24 24 DGL HB2 H 2.144 0.005 1 220 24 24 DGL HB3 H 2.144 0.005 1 221 24 24 DGL HG2 H 2.632 0.009 1 222 24 24 DGL HG3 H 2.530 0.006 1 223 25 25 SER H H 7.262 0.004 1 224 25 25 SER HA H 4.200 0.001 1 225 25 25 SER HB2 H 3.676 0.005 1 226 25 25 SER HB3 H 4.132 0.003 1 227 25 25 SER CB C 63.723 0.008 1 228 25 25 SER N N 111.259 0.000 1 229 26 26 ASP H H 8.567 0.002 1 230 26 26 ASP HA H 4.768 0.006 1 231 26 26 ASP HB2 H 2.925 0.003 1 232 26 26 ASP HB3 H 2.925 0.003 1 233 26 26 ASP CB C 41.871 0.000 1 234 26 26 ASP N N 123.307 0.000 1 stop_ save_