data_18703 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone, sidechain and ligand chemical shift assignments for 2-mercaptophenol-alpha3C ; _BMRB_accession_number 18703 _BMRB_flat_file_name bmr18703.str _Entry_type original _Submission_date 2012-09-06 _Accession_date 2012-09-06 _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 Tommos Cecilia . . 2 Valentine Kathleen G. . 3 Martinez-Rivera Melissa C. . 4 Liang Li . . 5 Moorman Veronica R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 430 "13C chemical shifts" 293 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5356 . stop_ _Original_release_date 2013-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Reversible phenol oxidation-reduction in the structurally well-defined 2-mercaptophenol-3C protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23373469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tommos Cecilia . . 2 Valentine Kathleen G. . 3 Martinez-Rivera Melissa C. . 4 Liang Li . . 5 Moorman Veronica R. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Reversible voltammograms and a Pourbaix diagram for a protein tyrosine radical' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22675121 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Berry Bruce W. . 2 Martinez-Rivera Melissa C. . 3 Tommos Cecilia . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 109 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 9739 _Page_last 9743 _Year 2012 _Details . save_ save_reference_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Electrochemical and structural properties of a protein system designed to generate tyrosine Pourbaix diagrams.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22011192 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Rivera Melissa C. . 2 Berry Bruce W. . 3 Valentine Kathleen G. . 4 Westerlund Kristina . . 5 Hay Sam . . 6 Tommos Cecilia . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 133 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 17786 _Page_last 17795 _Year 2011 _Details . save_ save_reference_citation_3 _Saveframe_category citation _Citation_full . _Citation_title 'Moving a phenol hydroxyl group from the surface to the interior of a protein: effects on the phenol potential and pKA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16128591 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hay Sam . . 2 Westerlund Kristina . . 3 Tommos Cecilia . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 44 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 11891 _Page_last 11902 _Year 2005 _Details . save_ save_reference_citation_4 _Saveframe_category citation _Citation_full . _Citation_title 'Structure of a de novo designed protein model of radical enzymes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12224922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dai Qing-Hong . . 2 Tommos Cecilia . . 3 Fuentes Ernesto J. . 4 Blomberg Margareta R. . 5 Dutton 'P. Leslie' . . 6 Wand 'A. Joshua' . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 124 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 10952 _Page_last 10953 _Year 2002 _Details . save_ save_reference_citation_5 _Saveframe_category citation _Citation_full . _Citation_title 'De novo proteins as models of radical enzymes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10413527 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tommos Cecilia . . 2 Skalicky Jack J. . 3 Pilloud Denis L. . 4 Wand 'A. Joshua' . . 5 Dutton 'P. Leslie' . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 38 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 9495 _Page_last 9507 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 2-mercaptophenol-alpha3C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 2-mercaptophenol-alpha3C $2-mercaptophenol-alpha3C 2-MERCAPTOPHENOL $entity_HTS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_2-mercaptophenol-alpha3C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 2-mercaptophenol-alpha3C _Molecular_mass 7479.909 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSRVKALEEKVKALEEKVKA LGGGGRIEELKKKCEELKKK IEELGGGGEVKKVEEEVKKL EEEIKKL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ARG 4 4 VAL 5 5 LYS 6 6 ALA 7 7 LEU 8 8 GLU 9 9 GLU 10 10 LYS 11 11 VAL 12 12 LYS 13 13 ALA 14 14 LEU 15 15 GLU 16 16 GLU 17 17 LYS 18 18 VAL 19 19 LYS 20 20 ALA 21 21 LEU 22 22 GLY 23 23 GLY 24 24 GLY 25 25 GLY 26 26 ARG 27 27 ILE 28 28 GLU 29 29 GLU 30 30 LEU 31 31 LYS 32 32 LYS 33 33 LYS 34 34 CYS 35 35 GLU 36 36 GLU 37 37 LEU 38 38 LYS 39 39 LYS 40 40 LYS 41 41 ILE 42 42 GLU 43 43 GLU 44 44 LEU 45 45 GLY 46 46 GLY 47 47 GLY 48 48 GLY 49 49 GLU 50 50 VAL 51 51 LYS 52 52 LYS 53 53 VAL 54 54 GLU 55 55 GLU 56 56 GLU 57 57 VAL 58 58 LYS 59 59 LYS 60 60 LEU 61 61 GLU 62 62 GLU 63 63 GLU 64 64 ILE 65 65 LYS 66 66 LYS 67 67 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19668 a3Y 100.00 67 98.51 98.51 2.54e-27 PDB 1LQ7 "De Novo Designed Protein Model Of Radical Enzymes" 98.51 67 98.48 98.48 1.25e-26 PDB 2LXY "Nmr Structure Of 2-mercaptophenol-alpha3c" 100.00 67 100.00 100.00 1.66e-28 PDB 2MI7 "Solution Nmr Structure Of Alpha3y" 100.00 67 98.51 98.51 2.54e-27 stop_ save_ ############# # Ligands # ############# save_HTS _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 2-MERCAPTOPHENOL _BMRB_code HTS _PDB_code HTS _Molecular_mass 126.176 _Mol_charge 0 _Mol_paramagnetic no _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 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? HO1 HO1 H . 0 . ? HS1 HS1 H . 0 . ? O1 O1 O . 0 . ? S1 S1 S . 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 C6 C1 ? ? SING C6 C5 ? ? SING C6 H6 ? ? SING C1 C2 ? ? SING C1 O1 ? ? DOUB C2 C3 ? ? SING C2 S1 ? ? SING C3 C4 ? ? SING C3 H3 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING O1 HO1 ? ? SING S1 HS1 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 2-mercaptophenol-alpha3C 34 CYS SG 2-MERCAPTOPHENOL 1 HTS S1 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $2-mercaptophenol-alpha3C . . . . . . 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 $2-mercaptophenol-alpha3C 'recombinant technology' . . . . mPET32 $entity_HTS 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2-mercaptophenol-alpha3C 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 30 mM '[U-100% 2H]' 'potassium chloride' 30 mM 'natural abundance' DSS 0.25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2-mercaptophenol-alpha3C 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 30 mM '[U-100% 2H]' 'potassium chloride' 30 mM 'natural abundance' DSS 0.25 mM 'natural abundance' D2O 99.99 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2-mercaptophenol-alpha3C 0.8 mM '[U-10% 13C; U-100% 15N]' 'sodium acetate' 30 mM '[U-100% 2H]' 'potassium chloride' 30 mM 'natural abundance' DSS 0.25 mM 'natural abundance' D2O 99.99 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2-mercaptophenol-alpha3C 0.8 mM 'natural abundance' 'sodium acetate' 30 mM '[U-100% 2H]' 'potassium chloride' 30 mM 'natural abundance' DSS 0.25 mM 'natural abundance' D2O 99.99 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 'NOE integration' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'secondary structure analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH TOCSY' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_4D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 5.5 . pH pressure 1 . atm 'ionic strength' 60 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D H(CC)(CO)NH TOCSY' '3D CC(CO)NH TOCSY' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 2-mercaptophenol-alpha3C _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 3 3 ARG H H 7.905 0.000 1 2 3 3 ARG HA H 4.246 0.000 1 3 3 3 ARG HB2 H 1.891 0.000 2 4 3 3 ARG HB3 H 1.937 0.000 2 5 3 3 ARG HG2 H 1.695 0.000 2 6 3 3 ARG HG3 H 1.818 0.000 2 7 3 3 ARG HD2 H 3.204 0.000 2 8 3 3 ARG HD3 H 3.283 0.000 2 9 3 3 ARG C C 178.379 0.000 1 10 3 3 ARG CA C 58.367 0.000 1 11 3 3 ARG CB C 30.691 0.000 1 12 3 3 ARG CG C 27.102 0.000 1 13 3 3 ARG CD C 43.329 0.000 1 14 4 4 VAL H H 8.070 0.000 1 15 4 4 VAL HA H 3.803 0.000 1 16 4 4 VAL HB H 2.066 0.000 1 17 4 4 VAL HG1 H 0.968 0.000 1 18 4 4 VAL HG2 H 0.996 0.000 1 19 4 4 VAL C C 176.968 0.000 1 20 4 4 VAL CA C 65.441 0.000 1 21 4 4 VAL CB C 31.710 0.000 1 22 4 4 VAL CG1 C 21.785 0.000 1 23 4 4 VAL CG2 C 22.753 0.000 1 24 4 4 VAL N N 118.966 0.000 1 25 5 5 LYS H H 7.798 0.000 1 26 5 5 LYS HA H 4.154 0.000 1 27 5 5 LYS HB2 H 1.881 0.000 2 28 5 5 LYS HB3 H 1.881 0.000 2 29 5 5 LYS HG2 H 1.503 0.000 2 30 5 5 LYS HG3 H 1.503 0.000 2 31 5 5 LYS HD2 H 1.723 0.000 2 32 5 5 LYS HD3 H 1.723 0.000 2 33 5 5 LYS HE2 H 2.976 0.000 2 34 5 5 LYS HE3 H 2.976 0.000 2 35 5 5 LYS C C 178.553 0.000 1 36 5 5 LYS CA C 58.712 0.000 1 37 5 5 LYS CB C 31.788 0.000 1 38 5 5 LYS CG C 24.160 0.000 1 39 5 5 LYS CD C 28.396 0.000 1 40 5 5 LYS N N 122.058 0.000 1 41 6 6 ALA H H 7.928 0.000 1 42 6 6 ALA HA H 4.198 0.000 1 43 6 6 ALA HB H 1.481 0.000 1 44 6 6 ALA C C 180.974 0.000 1 45 6 6 ALA CA C 54.850 0.000 1 46 6 6 ALA CB C 17.995 0.000 1 47 6 6 ALA N N 119.955 0.000 1 48 7 7 LEU H H 7.594 0.000 1 49 7 7 LEU HA H 4.124 0.000 1 50 7 7 LEU HB2 H 1.498 0.000 2 51 7 7 LEU HB3 H 2.106 0.000 2 52 7 7 LEU HG H 1.923 0.000 1 53 7 7 LEU HD1 H 0.916 0.000 1 54 7 7 LEU HD2 H 0.899 0.000 1 55 7 7 LEU C C 178.353 0.000 1 56 7 7 LEU CA C 57.658 0.000 1 57 7 7 LEU CB C 41.971 0.000 1 58 7 7 LEU CG C 26.528 0.000 1 59 7 7 LEU CD1 C 25.564 0.000 1 60 7 7 LEU CD2 C 24.239 0.000 1 61 7 7 LEU N N 119.211 0.000 1 62 8 8 GLU H H 8.382 0.000 1 63 8 8 GLU HA H 3.846 0.000 1 64 8 8 GLU HB2 H 2.061 0.000 2 65 8 8 GLU HB3 H 2.358 0.000 2 66 8 8 GLU HG2 H 2.215 0.000 2 67 8 8 GLU HG3 H 2.428 0.000 2 68 8 8 GLU C C 179.546 0.000 1 69 8 8 GLU CA C 60.006 0.000 1 70 8 8 GLU CB C 29.683 0.000 1 71 8 8 GLU CG C 37.253 0.000 1 72 8 8 GLU N N 120.258 0.000 1 73 9 9 GLU H H 7.908 0.000 1 74 9 9 GLU HA H 4.039 0.000 1 75 9 9 GLU HB2 H 2.158 0.000 2 76 9 9 GLU HB3 H 2.158 0.000 2 77 9 9 GLU HG2 H 2.317 0.000 2 78 9 9 GLU HG3 H 2.483 0.000 2 79 9 9 GLU C C 179.635 0.000 1 80 9 9 GLU CA C 59.235 0.000 1 81 9 9 GLU CB C 29.358 0.000 1 82 9 9 GLU CG C 36.459 0.000 1 83 9 9 GLU N N 118.584 0.000 1 84 10 10 LYS H H 8.009 0.000 1 85 10 10 LYS HA H 4.190 0.000 1 86 10 10 LYS HB2 H 1.857 0.000 2 87 10 10 LYS HB3 H 2.074 0.000 2 88 10 10 LYS HG2 H 1.587 0.000 2 89 10 10 LYS HG3 H 1.587 0.000 2 90 10 10 LYS HD2 H 1.733 0.000 2 91 10 10 LYS HD3 H 1.733 0.000 2 92 10 10 LYS HE2 H 3.018 0.000 2 93 10 10 LYS HE3 H 3.018 0.000 2 94 10 10 LYS C C 179.395 0.000 1 95 10 10 LYS CA C 59.231 0.000 1 96 10 10 LYS CB C 32.211 0.000 1 97 10 10 LYS CG C 25.485 0.000 1 98 10 10 LYS CD C 28.546 0.000 1 99 10 10 LYS N N 120.956 0.000 1 100 11 11 VAL H H 8.488 0.000 1 101 11 11 VAL HA H 3.844 0.000 1 102 11 11 VAL HB H 2.100 0.000 1 103 11 11 VAL HG1 H 1.077 0.000 1 104 11 11 VAL HG2 H 1.064 0.000 1 105 11 11 VAL C C 177.078 0.000 1 106 11 11 VAL CA C 66.407 0.000 1 107 11 11 VAL CB C 31.252 0.000 1 108 11 11 VAL CG1 C 21.735 0.000 1 109 11 11 VAL CG2 C 24.768 0.000 1 110 11 11 VAL N N 119.577 0.000 1 111 12 12 LYS H H 7.944 0.000 1 112 12 12 LYS HA H 4.189 0.000 1 113 12 12 LYS HB2 H 1.919 0.000 2 114 12 12 LYS HB3 H 1.919 0.000 2 115 12 12 LYS HG2 H 1.423 0.000 2 116 12 12 LYS HG3 H 1.423 0.000 2 117 12 12 LYS HD2 H 1.671 0.000 2 118 12 12 LYS HD3 H 1.671 0.000 2 119 12 12 LYS HE2 H 2.932 0.000 2 120 12 12 LYS HE3 H 2.932 0.000 2 121 12 12 LYS C C 178.755 0.000 1 122 12 12 LYS CA C 59.375 0.000 1 123 12 12 LYS CB C 31.991 0.000 1 124 12 12 LYS CG C 25.390 0.000 1 125 12 12 LYS CE C 41.952 0.000 1 126 12 12 LYS N N 122.864 0.000 1 127 13 13 ALA H H 7.563 0.000 1 128 13 13 ALA HA H 4.209 0.000 1 129 13 13 ALA HB H 1.527 0.000 1 130 13 13 ALA C C 181.060 0.000 1 131 13 13 ALA CA C 54.710 0.000 1 132 13 13 ALA CB C 17.861 0.000 1 133 13 13 ALA N N 121.202 0.000 1 134 14 14 LEU H H 8.087 0.000 1 135 14 14 LEU HA H 4.072 0.000 1 136 14 14 LEU HB2 H 1.446 0.000 2 137 14 14 LEU HB3 H 2.107 0.000 2 138 14 14 LEU HG H 1.919 0.000 1 139 14 14 LEU HD1 H 0.913 0.000 1 140 14 14 LEU HD2 H 0.895 0.000 1 141 14 14 LEU C C 177.862 0.000 1 142 14 14 LEU CA C 57.864 0.000 1 143 14 14 LEU CB C 41.539 0.000 1 144 14 14 LEU CG C 26.726 0.000 1 145 14 14 LEU CD1 C 25.765 0.000 1 146 14 14 LEU CD2 C 23.505 0.000 1 147 14 14 LEU N N 120.014 0.000 1 148 15 15 GLU H H 8.542 0.000 1 149 15 15 GLU HA H 3.692 0.000 1 150 15 15 GLU HB2 H 1.891 0.000 2 151 15 15 GLU HB3 H 2.034 0.000 2 152 15 15 GLU HG2 H 0.804 0.000 2 153 15 15 GLU HG3 H 1.448 0.000 2 154 15 15 GLU C C 177.819 0.000 1 155 15 15 GLU CA C 59.239 0.000 1 156 15 15 GLU CB C 28.865 0.000 1 157 15 15 GLU CG C 34.225 0.000 1 158 15 15 GLU N N 121.644 0.000 1 159 16 16 GLU H H 7.492 0.000 1 160 16 16 GLU HA H 3.955 0.000 1 161 16 16 GLU HB2 H 2.065 0.000 2 162 16 16 GLU HB3 H 2.065 0.000 2 163 16 16 GLU HG2 H 2.255 0.000 2 164 16 16 GLU HG3 H 2.374 0.000 2 165 16 16 GLU C C 179.159 0.000 1 166 16 16 GLU CA C 59.324 0.000 1 167 16 16 GLU CB C 29.060 0.000 1 168 16 16 GLU CG C 36.119 0.000 1 169 16 16 GLU N N 116.016 0.000 1 170 17 17 LYS H H 7.720 0.000 1 171 17 17 LYS HA H 4.117 0.000 1 172 17 17 LYS HB2 H 1.912 0.000 2 173 17 17 LYS HB3 H 2.041 0.000 2 174 17 17 LYS HG2 H 1.462 0.000 2 175 17 17 LYS HG3 H 1.577 0.000 2 176 17 17 LYS HD2 H 1.674 0.000 2 177 17 17 LYS HD3 H 1.674 0.000 2 178 17 17 LYS HE2 H 2.943 0.000 2 179 17 17 LYS HE3 H 2.943 0.000 2 180 17 17 LYS C C 178.976 0.000 1 181 17 17 LYS CA C 58.837 0.000 1 182 17 17 LYS CB C 32.538 0.000 1 183 17 17 LYS CG C 25.037 0.000 1 184 17 17 LYS CD C 28.952 0.000 1 185 17 17 LYS CE C 42.217 0.000 1 186 17 17 LYS N N 118.546 0.000 1 187 18 18 VAL H H 8.754 0.000 1 188 18 18 VAL HA H 3.711 0.000 1 189 18 18 VAL HB H 2.426 0.000 1 190 18 18 VAL HG1 H 1.069 0.000 1 191 18 18 VAL HG2 H 1.144 0.000 1 192 18 18 VAL C C 178.765 0.000 1 193 18 18 VAL CA C 66.237 0.000 1 194 18 18 VAL CB C 31.682 0.000 1 195 18 18 VAL CG1 C 22.682 0.000 1 196 18 18 VAL CG2 C 23.869 0.000 1 197 18 18 VAL N N 118.376 0.000 1 198 19 19 LYS H H 8.299 0.000 1 199 19 19 LYS HA H 4.078 0.000 1 200 19 19 LYS HB2 H 1.834 0.000 2 201 19 19 LYS HB3 H 2.046 0.000 2 202 19 19 LYS HG2 H 1.468 0.000 2 203 19 19 LYS HG3 H 1.650 0.000 2 204 19 19 LYS HD2 H 1.542 0.000 2 205 19 19 LYS HD3 H 1.542 0.000 2 206 19 19 LYS HE2 H 2.715 0.000 2 207 19 19 LYS HE3 H 2.715 0.000 2 208 19 19 LYS C C 178.049 0.000 1 209 19 19 LYS CA C 59.731 0.000 1 210 19 19 LYS CB C 32.523 0.000 1 211 19 19 LYS CG C 26.508 0.000 1 212 19 19 LYS CD C 29.554 0.000 1 213 19 19 LYS CE C 41.581 0.000 1 214 19 19 LYS N N 118.817 0.000 1 215 20 20 ALA H H 7.425 0.000 1 216 20 20 ALA HA H 4.347 0.000 1 217 20 20 ALA HB H 1.519 0.000 1 218 20 20 ALA C C 178.532 0.000 1 219 20 20 ALA CA C 52.853 0.000 1 220 20 20 ALA CB C 18.832 0.000 1 221 20 20 ALA N N 119.656 0.000 1 222 21 21 LEU H H 7.508 0.000 1 223 21 21 LEU HA H 4.297 0.000 1 224 21 21 LEU HB2 H 1.612 0.000 2 225 21 21 LEU HB3 H 2.036 0.000 2 226 21 21 LEU HG H 2.065 0.000 1 227 21 21 LEU HD1 H 0.939 0.000 1 228 21 21 LEU HD2 H 0.905 0.000 1 229 21 21 LEU C C 177.784 0.000 1 230 21 21 LEU CA C 55.750 0.000 1 231 21 21 LEU CB C 42.898 0.000 1 232 21 21 LEU CG C 26.349 0.000 1 233 21 21 LEU CD1 C 26.485 0.000 1 234 21 21 LEU CD2 C 22.564 0.000 1 235 21 21 LEU N N 118.594 0.000 1 236 22 22 GLY H H 7.814 0.000 1 237 22 22 GLY HA2 H 3.892 0.000 2 238 22 22 GLY HA3 H 4.144 0.000 2 239 22 22 GLY C C 173.605 0.000 1 240 22 22 GLY CA C 45.330 0.000 1 241 22 22 GLY N N 106.650 0.000 1 242 23 23 GLY H H 8.139 0.000 1 243 23 23 GLY HA2 H 3.964 0.000 2 244 23 23 GLY HA3 H 4.175 0.000 2 245 23 23 GLY C C 174.061 0.000 1 246 23 23 GLY CA C 44.772 0.000 1 247 23 23 GLY N N 108.011 0.000 1 248 24 24 GLY H H 8.497 0.000 1 249 24 24 GLY HA2 H 3.948 0.000 2 250 24 24 GLY HA3 H 4.342 0.000 2 251 24 24 GLY C C 175.046 0.000 1 252 24 24 GLY CA C 44.422 0.000 1 253 24 24 GLY N N 107.826 0.000 1 254 25 25 GLY H H 8.616 0.000 1 255 25 25 GLY HA2 H 3.853 0.000 2 256 25 25 GLY HA3 H 4.008 0.000 2 257 25 25 GLY C C 176.272 0.000 1 258 25 25 GLY CA C 47.101 0.000 1 259 25 25 GLY N N 108.830 0.000 1 260 26 26 ARG H H 8.770 0.000 1 261 26 26 ARG HA H 4.283 0.000 1 262 26 26 ARG HB2 H 1.913 0.000 2 263 26 26 ARG HB3 H 1.913 0.000 2 264 26 26 ARG HG2 H 1.701 0.000 2 265 26 26 ARG HG3 H 1.826 0.000 2 266 26 26 ARG HD2 H 3.187 0.000 2 267 26 26 ARG HD3 H 3.314 0.000 2 268 26 26 ARG C C 177.848 0.000 1 269 26 26 ARG CA C 57.663 0.000 1 270 26 26 ARG CB C 29.811 0.000 1 271 26 26 ARG CG C 27.045 0.000 1 272 26 26 ARG CD C 43.136 0.000 1 273 26 26 ARG N N 123.109 0.000 1 274 27 27 ILE H H 7.708 0.000 1 275 27 27 ILE HA H 3.787 0.000 1 276 27 27 ILE HB H 2.012 0.000 1 277 27 27 ILE HG12 H 1.353 0.000 2 278 27 27 ILE HG13 H 1.459 0.000 2 279 27 27 ILE HG2 H 0.955 0.000 1 280 27 27 ILE HD1 H 0.851 0.000 1 281 27 27 ILE C C 177.473 0.000 1 282 27 27 ILE CA C 63.036 0.000 1 283 27 27 ILE CB C 36.664 0.000 1 284 27 27 ILE CG1 C 28.644 0.000 1 285 27 27 ILE CG2 C 18.762 0.000 1 286 27 27 ILE CD1 C 12.676 0.000 1 287 27 27 ILE N N 118.104 0.000 1 288 28 28 GLU H H 7.872 0.000 1 289 28 28 GLU HA H 3.954 0.000 1 290 28 28 GLU HB2 H 2.160 0.000 2 291 28 28 GLU HB3 H 2.160 0.000 2 292 28 28 GLU HG2 H 2.415 0.000 2 293 28 28 GLU HG3 H 2.415 0.000 2 294 28 28 GLU C C 179.514 0.000 1 295 28 28 GLU CA C 59.450 0.000 1 296 28 28 GLU CB C 29.600 0.000 1 297 28 28 GLU CG C 36.448 0.000 1 298 28 28 GLU N N 119.934 0.000 1 299 29 29 GLU H H 8.166 0.000 1 300 29 29 GLU HA H 4.028 0.000 1 301 29 29 GLU HB2 H 2.182 0.000 2 302 29 29 GLU HB3 H 2.182 0.000 2 303 29 29 GLU HG2 H 2.450 0.000 2 304 29 29 GLU HG3 H 2.450 0.000 2 305 29 29 GLU C C 179.182 0.000 1 306 29 29 GLU CA C 59.173 0.000 1 307 29 29 GLU CB C 29.503 0.000 1 308 29 29 GLU CG C 36.320 0.000 1 309 29 29 GLU N N 118.134 0.000 1 310 30 30 LEU H H 7.695 0.000 1 311 30 30 LEU HA H 4.028 0.000 1 312 30 30 LEU HB2 H 1.328 0.000 2 313 30 30 LEU HB3 H 2.022 0.000 2 314 30 30 LEU HG H 1.882 0.000 1 315 30 30 LEU HD1 H 0.867 0.000 1 316 30 30 LEU HD2 H 0.801 0.000 1 317 30 30 LEU C C 178.796 0.000 1 318 30 30 LEU CA C 57.654 0.000 1 319 30 30 LEU CB C 41.629 0.000 1 320 30 30 LEU CG C 26.685 0.000 1 321 30 30 LEU CD1 C 26.330 0.000 1 322 30 30 LEU CD2 C 22.980 0.000 1 323 30 30 LEU N N 120.242 0.000 1 324 31 31 LYS H H 8.561 0.000 1 325 31 31 LYS HA H 3.532 0.000 1 326 31 31 LYS HB2 H 1.645 0.000 2 327 31 31 LYS HB3 H 1.773 0.000 2 328 31 31 LYS HG2 H 0.929 0.000 2 329 31 31 LYS HG3 H 0.929 0.000 2 330 31 31 LYS HD2 H 1.562 0.000 1 331 31 31 LYS HD3 H 1.562 0.000 2 332 31 31 LYS HE2 H 2.803 0.000 2 333 31 31 LYS HE3 H 2.803 0.000 2 334 31 31 LYS C C 178.919 0.000 1 335 31 31 LYS CA C 60.240 0.000 1 336 31 31 LYS CB C 32.015 0.000 1 337 31 31 LYS CG C 24.759 0.000 1 338 31 31 LYS CD C 29.610 0.000 1 339 31 31 LYS CE C 41.754 0.000 1 340 31 31 LYS N N 120.506 0.000 1 341 32 32 LYS H H 7.699 0.000 1 342 32 32 LYS HB2 H 1.878 0.000 2 343 32 32 LYS HB3 H 1.878 0.000 2 344 32 32 LYS HG3 H 1.412 0.000 2 345 32 32 LYS HD2 H 1.679 0.000 2 346 32 32 LYS HD3 H 1.679 0.000 2 347 32 32 LYS HE2 H 2.759 0.000 2 348 32 32 LYS HE3 H 2.759 0.000 2 349 32 32 LYS C C 179.392 0.000 1 350 32 32 LYS CA C 59.356 0.000 1 351 32 32 LYS CB C 32.117 0.000 1 352 32 32 LYS CG C 24.618 0.000 1 353 32 32 LYS CD C 29.111 0.000 1 354 32 32 LYS CE C 43.754 0.000 1 355 32 32 LYS N N 118.566 0.000 1 356 33 33 LYS H H 7.752 0.000 1 357 33 33 LYS HA H 4.117 0.000 1 358 33 33 LYS HB2 H 1.919 0.000 2 359 33 33 LYS HB3 H 1.919 0.000 2 360 33 33 LYS HG2 H 1.581 0.000 2 361 33 33 LYS HG3 H 1.581 0.000 2 362 33 33 LYS HD2 H 1.722 0.000 2 363 33 33 LYS HD3 H 1.722 0.000 2 364 33 33 LYS HE2 H 2.934 0.000 2 365 33 33 LYS HE3 H 2.934 0.000 2 366 33 33 LYS C C 178.355 0.000 1 367 33 33 LYS CA C 58.633 0.000 1 368 33 33 LYS CB C 31.904 0.000 1 369 33 33 LYS CD C 28.520 0.000 1 370 33 33 LYS CE C 41.721 0.000 1 371 33 33 LYS N N 118.964 0.000 1 372 34 34 CYS H H 8.393 0.000 1 373 34 34 CYS HA H 3.967 0.000 1 374 34 34 CYS HB2 H 2.803 0.000 2 375 34 34 CYS HB3 H 3.557 0.000 2 376 34 34 CYS C C 175.521 0.000 1 377 34 34 CYS CA C 60.987 0.000 1 378 34 34 CYS CB C 36.600 0.000 1 379 34 34 CYS N N 119.956 0.000 1 380 35 35 GLU H H 8.558 0.000 1 381 35 35 GLU HA H 3.891 0.000 1 382 35 35 GLU HB2 H 1.889 0.000 2 383 35 35 GLU HB3 H 2.055 0.000 2 384 35 35 GLU HG2 H 2.052 0.000 2 385 35 35 GLU HG3 H 2.136 0.000 2 386 35 35 GLU C C 179.684 0.000 1 387 35 35 GLU CA C 60.059 0.000 1 388 35 35 GLU CB C 29.718 0.000 1 389 35 35 GLU CG C 36.764 0.000 1 390 35 35 GLU N N 120.327 0.000 1 391 36 36 GLU H H 8.038 0.000 1 392 36 36 GLU HA H 4.051 0.000 1 393 36 36 GLU HB2 H 2.075 0.000 2 394 36 36 GLU HB3 H 2.184 0.000 2 395 36 36 GLU HG2 H 2.259 0.000 2 396 36 36 GLU HG3 H 2.372 0.000 2 397 36 36 GLU C C 179.408 0.000 1 398 36 36 GLU CA C 59.148 0.000 1 399 36 36 GLU CB C 29.766 0.000 1 400 36 36 GLU CG C 36.046 0.000 1 401 36 36 GLU N N 120.190 0.000 1 402 37 37 LEU H H 8.065 0.000 1 403 37 37 LEU HA H 4.079 0.000 1 404 37 37 LEU HB2 H 1.418 0.000 2 405 37 37 LEU HB3 H 2.097 0.000 2 406 37 37 LEU HG H 1.922 0.000 1 407 37 37 LEU HD1 H 0.893 0.000 1 408 37 37 LEU HD2 H 0.916 0.000 1 409 37 37 LEU C C 178.279 0.000 1 410 37 37 LEU CA C 57.803 0.000 1 411 37 37 LEU CB C 41.502 0.000 1 412 37 37 LEU CG C 26.774 0.000 1 413 37 37 LEU CD1 C 26.074 0.000 1 414 37 37 LEU CD2 C 24.080 0.000 1 415 37 37 LEU N N 121.102 0.000 1 416 38 38 LYS H H 8.741 0.000 1 417 38 38 LYS HA H 3.851 0.000 1 418 38 38 LYS HB2 H 2.027 0.000 2 419 38 38 LYS HB3 H 2.027 0.000 2 420 38 38 LYS HG2 H 1.400 0.000 2 421 38 38 LYS HG3 H 1.583 0.000 2 422 38 38 LYS HD2 H 1.746 0.000 2 423 38 38 LYS HD3 H 1.869 0.000 2 424 38 38 LYS HE2 H 2.711 0.000 2 425 38 38 LYS HE3 H 2.832 0.000 2 426 38 38 LYS C C 178.919 0.000 1 427 38 38 LYS CA C 60.794 0.000 1 428 38 38 LYS CB C 32.863 0.000 1 429 38 38 LYS CG C 25.504 0.000 1 430 38 38 LYS CD C 30.168 0.000 1 431 38 38 LYS N N 119.980 0.000 1 432 39 39 LYS H H 7.584 0.000 1 433 39 39 LYS HA H 4.125 0.000 1 434 39 39 LYS HB2 H 1.965 0.000 2 435 39 39 LYS HB3 H 1.965 0.000 2 436 39 39 LYS HG2 H 1.444 0.000 2 437 39 39 LYS HG3 H 1.535 0.000 2 438 39 39 LYS HD2 H 1.704 0.000 2 439 39 39 LYS HD3 H 1.704 0.000 2 440 39 39 LYS C C 178.622 0.000 1 441 39 39 LYS CA C 58.993 0.000 1 442 39 39 LYS CB C 32.097 0.000 1 443 39 39 LYS CG C 24.348 0.000 1 444 39 39 LYS CD C 29.023 0.000 1 445 39 39 LYS N N 118.307 0.000 1 446 40 40 LYS H H 7.945 0.000 1 447 40 40 LYS HA H 4.069 0.000 1 448 40 40 LYS HB2 H 2.063 0.000 2 449 40 40 LYS HB3 H 1.845 0.000 2 450 40 40 LYS HG2 H 1.491 0.000 2 451 40 40 LYS HG3 H 1.653 0.000 2 452 40 40 LYS HD2 H 1.862 0.000 2 453 40 40 LYS HD3 H 1.862 0.000 2 454 40 40 LYS C C 179.802 0.000 1 455 40 40 LYS CA C 59.322 0.000 1 456 40 40 LYS CB C 32.505 0.000 1 457 40 40 LYS CG C 25.344 0.000 1 458 40 40 LYS CE C 42.034 0.000 1 459 40 40 LYS N N 118.826 0.000 1 460 41 41 ILE H H 8.369 0.000 1 461 41 41 ILE HA H 3.659 0.000 1 462 41 41 ILE HB H 1.990 0.000 1 463 41 41 ILE HG12 H 0.942 0.000 2 464 41 41 ILE HG13 H 1.834 0.000 2 465 41 41 ILE HG2 H 0.904 0.000 1 466 41 41 ILE HD1 H 0.756 0.000 1 467 41 41 ILE C C 178.146 0.000 1 468 41 41 ILE CA C 65.037 0.000 1 469 41 41 ILE CB C 37.950 0.000 1 470 41 41 ILE CG1 C 30.933 0.000 1 471 41 41 ILE CG2 C 17.946 0.000 1 472 41 41 ILE CD1 C 14.860 0.000 1 473 41 41 ILE N N 118.958 0.000 1 474 42 42 GLU H H 7.805 0.000 1 475 42 42 GLU HA H 4.094 0.000 1 476 42 42 GLU HB2 H 2.196 0.000 2 477 42 42 GLU HB3 H 2.196 0.000 2 478 42 42 GLU HG2 H 2.325 0.000 2 479 42 42 GLU HG3 H 2.533 0.000 2 480 42 42 GLU C C 178.697 0.000 1 481 42 42 GLU CA C 58.927 0.000 1 482 42 42 GLU CB C 29.399 0.000 1 483 42 42 GLU CG C 36.156 0.000 1 484 42 42 GLU N N 120.331 0.000 1 485 43 43 GLU H H 7.701 0.000 1 486 43 43 GLU HA H 4.291 0.000 1 487 43 43 GLU HB2 H 2.060 0.000 2 488 43 43 GLU HB3 H 2.209 0.000 2 489 43 43 GLU HG2 H 2.504 0.000 2 490 43 43 GLU HG3 H 2.297 0.000 2 491 43 43 GLU C C 177.551 0.000 1 492 43 43 GLU CA C 56.800 0.000 1 493 43 43 GLU CB C 29.931 0.000 1 494 43 43 GLU CG C 36.266 0.000 1 495 43 43 GLU N N 117.120 0.000 1 496 44 44 LEU H H 7.581 0.000 1 497 44 44 LEU HA H 4.251 0.000 1 498 44 44 LEU HB2 H 1.568 0.000 2 499 44 44 LEU HB3 H 2.001 0.000 2 500 44 44 LEU HG H 2.072 0.000 1 501 44 44 LEU HD1 H 0.928 0.000 1 502 44 44 LEU HD2 H 0.827 0.000 1 503 44 44 LEU C C 178.596 0.000 1 504 44 44 LEU CA C 56.448 0.000 1 505 44 44 LEU CB C 42.519 0.000 1 506 44 44 LEU CG C 26.278 0.000 1 507 44 44 LEU CD1 C 26.234 0.000 1 508 44 44 LEU CD2 C 23.653 0.000 1 509 44 44 LEU N N 120.940 0.000 1 510 45 45 GLY H H 8.232 0.000 1 511 45 45 GLY HA2 H 3.933 0.000 2 512 45 45 GLY HA3 H 4.013 0.000 2 513 45 45 GLY C C 174.853 0.000 1 514 45 45 GLY CA C 46.233 0.000 1 515 45 45 GLY N N 108.689 0.000 1 516 46 46 GLY H H 8.176 0.000 1 517 46 46 GLY HA2 H 3.991 0.000 2 518 46 46 GLY HA3 H 4.188 0.000 2 519 46 46 GLY C C 174.351 0.000 1 520 46 46 GLY CA C 45.105 0.000 1 521 46 46 GLY N N 108.029 0.000 1 522 47 47 GLY H H 8.290 0.000 1 523 47 47 GLY HA2 H 3.894 0.000 2 524 47 47 GLY HA3 H 4.200 0.000 2 525 47 47 GLY C C 174.671 0.000 1 526 47 47 GLY CA C 45.254 0.000 1 527 47 47 GLY N N 108.183 0.000 1 528 48 48 GLY H H 8.027 0.000 1 529 48 48 GLY HA2 H 3.976 0.000 2 530 48 48 GLY HA3 H 4.073 0.000 2 531 48 48 GLY C C 174.321 0.000 1 532 48 48 GLY CA C 45.192 0.000 1 533 48 48 GLY N N 108.616 0.000 1 534 49 49 GLU H H 8.486 0.000 1 535 49 49 GLU HA H 4.425 0.000 1 536 49 49 GLU HB2 H 2.016 0.000 2 537 49 49 GLU HB3 H 2.134 0.000 2 538 49 49 GLU HG2 H 2.324 0.000 2 539 49 49 GLU HG3 H 2.324 0.000 2 540 49 49 GLU C C 177.072 0.000 1 541 49 49 GLU CA C 56.330 0.000 1 542 49 49 GLU CB C 29.602 0.000 1 543 49 49 GLU CG C 36.461 0.000 1 544 49 49 GLU N N 121.057 0.000 1 545 50 50 VAL H H 8.095 0.000 1 546 50 50 VAL HA H 3.792 0.000 1 547 50 50 VAL HB H 2.129 0.000 1 548 50 50 VAL HG1 H 0.911 0.000 1 549 50 50 VAL HG2 H 0.974 0.000 1 550 50 50 VAL C C 176.774 0.000 1 551 50 50 VAL CA C 64.864 0.000 1 552 50 50 VAL CB C 32.179 0.000 1 553 50 50 VAL CG1 C 20.976 0.000 1 554 50 50 VAL CG2 C 21.877 0.000 1 555 50 50 VAL N N 122.122 0.000 1 556 51 51 LYS H H 8.268 0.000 1 557 51 51 LYS HA H 4.195 0.000 1 558 51 51 LYS HB2 H 1.869 0.000 2 559 51 51 LYS HB3 H 1.869 0.000 2 560 51 51 LYS HG2 H 1.496 0.000 2 561 51 51 LYS HG3 H 1.496 0.000 2 562 51 51 LYS HD2 H 1.722 0.000 2 563 51 51 LYS HD3 H 1.722 0.000 2 564 51 51 LYS HE2 H 2.993 0.000 2 565 51 51 LYS HE3 H 2.993 0.000 2 566 51 51 LYS C C 178.530 0.000 1 567 51 51 LYS CA C 59.348 0.000 1 568 51 51 LYS CB C 32.265 0.000 1 569 51 51 LYS CG C 24.344 0.000 1 570 51 51 LYS CE C 41.986 0.000 1 571 51 51 LYS N N 120.602 0.000 1 572 52 52 LYS H H 7.595 0.000 1 573 52 52 LYS HA H 4.162 0.000 1 574 52 52 LYS HB2 H 1.925 0.000 2 575 52 52 LYS HB3 H 1.925 0.000 2 576 52 52 LYS HG2 H 1.494 0.000 2 577 52 52 LYS HG3 H 1.494 0.000 2 578 52 52 LYS HD2 H 1.706 0.000 2 579 52 52 LYS HD3 H 1.706 0.000 2 580 52 52 LYS HE2 H 2.970 0.000 2 581 52 52 LYS HE3 H 2.970 0.000 2 582 52 52 LYS C C 179.132 0.000 1 583 52 52 LYS CA C 58.811 0.000 1 584 52 52 LYS CB C 32.054 0.000 1 585 52 52 LYS CG C 24.663 0.000 1 586 52 52 LYS CD C 28.805 0.000 1 587 52 52 LYS CE C 42.076 0.000 1 588 52 52 LYS N N 117.547 0.000 1 589 53 53 VAL H H 7.597 0.000 1 590 53 53 VAL HA H 3.767 0.000 1 591 53 53 VAL HB H 2.108 0.000 1 592 53 53 VAL HG1 H 0.951 0.000 1 593 53 53 VAL HG2 H 1.030 0.000 1 594 53 53 VAL C C 177.933 0.000 1 595 53 53 VAL CA C 66.065 0.000 1 596 53 53 VAL CB C 31.248 0.000 1 597 53 53 VAL CG1 C 22.812 0.000 1 598 53 53 VAL CG2 C 23.551 0.000 1 599 53 53 VAL N N 119.190 0.000 1 600 54 54 GLU H H 8.609 0.000 1 601 54 54 GLU HA H 3.833 0.000 1 602 54 54 GLU HB2 H 2.065 0.000 2 603 54 54 GLU HB3 H 2.065 0.000 2 604 54 54 GLU HG2 H 2.249 0.000 2 605 54 54 GLU HG3 H 2.390 0.000 2 606 54 54 GLU C C 179.352 0.000 1 607 54 54 GLU CA C 59.153 0.000 1 608 54 54 GLU CB C 29.224 0.000 1 609 54 54 GLU CG C 36.106 0.000 1 610 54 54 GLU N N 120.226 0.000 1 611 55 55 GLU H H 7.713 0.000 1 612 55 55 GLU HA H 4.084 0.000 1 613 55 55 GLU HB2 H 2.132 0.000 2 614 55 55 GLU HB3 H 2.250 0.000 2 615 55 55 GLU HG2 H 2.329 0.000 2 616 55 55 GLU HG3 H 2.487 0.000 2 617 55 55 GLU C C 179.084 0.000 1 618 55 55 GLU CA C 59.295 0.000 1 619 55 55 GLU CB C 29.361 0.000 1 620 55 55 GLU CG C 36.282 0.000 1 621 55 55 GLU N N 119.148 0.000 1 622 56 56 GLU H H 7.899 0.000 1 623 56 56 GLU HA H 4.079 0.000 1 624 56 56 GLU HB2 H 2.166 0.000 2 625 56 56 GLU HB3 H 2.266 0.000 2 626 56 56 GLU HG2 H 2.310 0.000 2 627 56 56 GLU HG3 H 2.531 0.000 2 628 56 56 GLU C C 179.773 0.000 1 629 56 56 GLU CA C 59.528 0.000 1 630 56 56 GLU CB C 30.162 0.000 1 631 56 56 GLU CG C 36.808 0.000 1 632 56 56 GLU N N 120.301 0.000 1 633 57 57 VAL H H 8.652 0.000 1 634 57 57 VAL HA H 3.540 0.000 1 635 57 57 VAL HB H 2.230 0.000 1 636 57 57 VAL HG1 H 0.890 0.000 1 637 57 57 VAL HG2 H 1.062 0.000 1 638 57 57 VAL C C 176.984 0.000 1 639 57 57 VAL CA C 66.734 0.000 1 640 57 57 VAL CB C 31.425 0.000 1 641 57 57 VAL CG1 C 22.017 0.000 1 642 57 57 VAL CG2 C 24.727 0.000 1 643 57 57 VAL N N 121.536 0.000 1 644 58 58 LYS H H 7.791 0.000 1 645 58 58 LYS HA H 4.199 0.000 1 646 58 58 LYS HB2 H 1.954 0.000 2 647 58 58 LYS HB3 H 1.954 0.000 2 648 58 58 LYS HG2 H 1.598 0.000 2 649 58 58 LYS HG3 H 1.598 0.000 2 650 58 58 LYS HD2 H 1.725 0.000 2 651 58 58 LYS HD3 H 1.725 0.000 2 652 58 58 LYS HE2 H 2.934 0.000 2 653 58 58 LYS HE3 H 2.934 0.000 2 654 58 58 LYS C C 178.972 0.000 1 655 58 58 LYS CA C 59.357 0.000 1 656 58 58 LYS CB C 32.186 0.000 1 657 58 58 LYS CG C 24.633 0.000 1 658 58 58 LYS CE C 42.154 0.000 1 659 58 58 LYS N N 120.219 0.000 1 660 59 59 LYS H H 7.849 0.000 1 661 59 59 LYS HA H 4.069 0.000 1 662 59 59 LYS HB2 H 1.939 0.000 2 663 59 59 LYS HB3 H 1.939 0.000 2 664 59 59 LYS HG2 H 1.483 0.000 2 665 59 59 LYS HG3 H 1.483 0.000 2 666 59 59 LYS HD2 H 1.698 0.000 2 667 59 59 LYS HD3 H 1.698 0.000 2 668 59 59 LYS HE2 H 2.963 0.000 2 669 59 59 LYS HE3 H 2.963 0.000 2 670 59 59 LYS C C 179.180 0.000 1 671 59 59 LYS CA C 59.285 0.000 1 672 59 59 LYS CB C 32.345 0.000 1 673 59 59 LYS CD C 29.070 0.000 1 674 59 59 LYS CE C 42.239 0.000 1 675 59 59 LYS N N 118.252 0.000 1 676 60 60 LEU H H 7.825 0.000 1 677 60 60 LEU HA H 4.242 0.000 1 678 60 60 LEU HB2 H 1.604 0.000 2 679 60 60 LEU HB3 H 1.914 0.000 2 680 60 60 LEU HG H 1.705 0.000 1 681 60 60 LEU HD1 H 1.002 0.000 1 682 60 60 LEU HD2 H 0.867 0.000 1 683 60 60 LEU C C 178.413 0.000 1 684 60 60 LEU CA C 57.798 0.000 1 685 60 60 LEU CB C 41.150 0.000 1 686 60 60 LEU CG C 27.316 0.000 1 687 60 60 LEU CD1 C 24.431 0.000 1 688 60 60 LEU CD2 C 26.219 0.000 1 689 60 60 LEU N N 121.243 0.000 1 690 61 61 GLU H H 8.582 0.000 1 691 61 61 GLU HA H 3.800 0.000 1 692 61 61 GLU HB2 H 2.130 0.000 2 693 61 61 GLU HB3 H 2.319 0.000 2 694 61 61 GLU HG2 H 2.152 0.000 2 695 61 61 GLU HG3 H 2.411 0.000 2 696 61 61 GLU C C 179.078 0.000 1 697 61 61 GLU CA C 60.104 0.000 1 698 61 61 GLU CB C 29.864 0.000 1 699 61 61 GLU CG C 37.132 0.000 1 700 61 61 GLU N N 118.844 0.000 1 701 62 62 GLU H H 8.032 0.000 1 702 62 62 GLU HA H 3.990 0.000 1 703 62 62 GLU HB2 H 2.099 0.000 2 704 62 62 GLU HB3 H 2.186 0.000 2 705 62 62 GLU HG2 H 2.340 0.000 2 706 62 62 GLU HG3 H 2.447 0.000 2 707 62 62 GLU C C 178.847 0.000 1 708 62 62 GLU CA C 59.067 0.000 1 709 62 62 GLU CB C 29.440 0.000 1 710 62 62 GLU CG C 36.308 0.000 1 711 62 62 GLU N N 117.659 0.000 1 712 63 63 GLU H H 7.958 0.000 1 713 63 63 GLU HA H 4.012 0.000 1 714 63 63 GLU HB2 H 2.080 0.000 2 715 63 63 GLU HB3 H 2.229 0.000 2 716 63 63 GLU HG2 H 2.306 0.000 2 717 63 63 GLU HG3 H 2.306 0.000 2 718 63 63 GLU C C 179.784 0.000 1 719 63 63 GLU CA C 59.300 0.000 1 720 63 63 GLU CB C 29.728 0.000 1 721 63 63 GLU CG C 36.303 0.000 1 722 63 63 GLU N N 119.290 0.000 1 723 64 64 ILE H H 8.160 0.000 1 724 64 64 ILE HA H 3.711 0.000 1 725 64 64 ILE HB H 1.942 0.000 1 726 64 64 ILE HG12 H 1.082 0.000 2 727 64 64 ILE HG13 H 1.790 0.000 2 728 64 64 ILE HG2 H 0.910 0.000 1 729 64 64 ILE HD1 H 0.833 0.000 1 730 64 64 ILE C C 177.655 0.000 1 731 64 64 ILE CA C 64.256 0.000 1 732 64 64 ILE CB C 38.002 0.000 1 733 64 64 ILE CG1 C 30.344 0.000 1 734 64 64 ILE CG2 C 17.630 0.000 1 735 64 64 ILE CD1 C 15.146 0.000 1 736 64 64 ILE N N 118.453 0.000 1 737 65 65 LYS H H 7.664 0.000 1 738 65 65 LYS HA H 4.111 0.000 1 739 65 65 LYS HB2 H 1.936 0.000 2 740 65 65 LYS HB3 H 1.936 0.000 2 741 65 65 LYS HG2 H 1.503 0.000 2 742 65 65 LYS HG3 H 1.503 0.000 2 743 65 65 LYS HD2 H 1.680 0.000 2 744 65 65 LYS HD3 H 1.680 0.000 2 745 65 65 LYS HE2 H 2.952 0.000 2 746 65 65 LYS HE3 H 2.952 0.000 2 747 65 65 LYS C C 177.076 0.000 1 748 65 65 LYS CA C 58.421 0.000 1 749 65 65 LYS CB C 32.639 0.000 1 750 65 65 LYS CG C 25.180 0.000 1 751 65 65 LYS CD C 29.475 0.000 1 752 65 65 LYS CE C 41.907 0.000 1 753 65 65 LYS N N 118.871 0.000 1 754 66 66 LYS H H 7.246 0.000 1 755 66 66 LYS HA H 4.320 0.000 1 756 66 66 LYS HB2 H 1.804 0.000 2 757 66 66 LYS HB3 H 2.028 0.000 2 758 66 66 LYS HG2 H 1.467 0.000 2 759 66 66 LYS HG3 H 1.629 0.000 2 760 66 66 LYS HD2 H 1.701 0.000 2 761 66 66 LYS HD3 H 1.701 0.000 2 762 66 66 LYS HE2 H 2.991 0.000 2 763 66 66 LYS HE3 H 2.991 0.000 2 764 66 66 LYS C C 175.897 0.000 1 765 66 66 LYS CA C 56.352 0.000 1 766 66 66 LYS CB C 33.024 0.000 1 767 66 66 LYS CG C 25.085 0.000 1 768 66 66 LYS CD C 29.180 0.000 1 769 66 66 LYS CE C 42.428 0.000 1 770 66 66 LYS N N 116.944 0.000 1 771 67 67 LEU H H 7.220 0.000 1 772 67 67 LEU HA H 4.082 0.000 1 773 67 67 LEU HB2 H 1.594 0.000 2 774 67 67 LEU HB3 H 1.764 0.000 2 775 67 67 LEU HG H 1.827 0.000 1 776 67 67 LEU HD1 H 0.912 0.000 1 777 67 67 LEU HD2 H 0.850 0.000 1 778 67 67 LEU CA C 57.117 0.000 1 779 67 67 LEU CB C 42.999 0.000 1 780 67 67 LEU CG C 26.912 0.000 1 781 67 67 LEU CD1 C 26.448 0.000 1 782 67 67 LEU CD2 C 23.228 0.000 1 783 67 67 LEU N N 126.471 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D H(CC)(CO)NH TOCSY' '3D CC(CO)NH TOCSY' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 2-MERCAPTOPHENOL _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 HTS H4 H 6.817 0.000 1 2 1 1 HTS H6 H 6.937 0.000 1 3 1 1 HTS H5 H 7.162 0.000 1 4 1 1 HTS H3 H 7.514 0.000 1 stop_ save_