data_16556 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Streptomyces coelicolor SCO3027 modelled with Zn+2 bound. Northeast Structural Genomics Consortium Target RR58. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Garcia Maite . . 4 Yee Adelinda . . 5 Arrowmith Cheryl H. . 6 Montelione Gaetano T. . 7 Kennedy Michael A. . stop_ _BMRB_accession_number 16556 _BMRB_flat_file_name bmr16556.str _Entry_type new _Submission_date 2009-10-15 _Accession_date 2009-10-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'C4 zinc-binding protein' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 384 '13C chemical shifts' 234 '15N chemical shifts' 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-18 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of Streptomyces coelicolor SCO3027 modelled with Zn+2 bound. Northeast Structural Genomics Consortium Target RR58. ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Garcia Maite . . 4 Yee Adelinda . . 5 Arrowmith Cheryl H. . 6 Montelione Gaetano T. . 7 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $protein stop_ _System_molecular_weight 6000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass 6000 _Mol_thiol_state 'all other bound' loop_ _Biological_function unknown Zn-binding stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MPLEAGLLEILACPACHAPL EERDAELICTGQDCGLAYPV RDGIPVLLVDEARRPE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 LEU 4 GLU 5 ALA 6 GLY 7 LEU 8 LEU 9 GLU 10 ILE 11 LEU 12 ALA 13 CYS 14 PRO 15 ALA 16 CYS 17 HIS 18 ALA 19 PRO 20 LEU 21 GLU 22 GLU 23 ARG 24 ASP 25 ALA 26 GLU 27 LEU 28 ILE 29 CYS 30 THR 31 GLY 32 GLN 33 ASP 34 CYS 35 GLY 36 LEU 37 ALA 38 TYR 39 PRO 40 VAL 41 ARG 42 ASP 43 GLY 44 ILE 45 PRO 46 VAL 47 LEU 48 LEU 49 VAL 50 ASP 51 GLU 52 ALA 53 ARG 54 ARG 55 PRO 56 GLU stop_ _Sequence_homology_query_date 2009-12-26 _Sequence_homology_query_revised_last_date 2009-11-21 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 EMBL CAB88911 "hypothetical protein SCD84.08c [Streptomyces coelicolor A3(2)]" 100.00 56 100.00 100.00 8.57e-23 REF NP_627249 "hypothetical protein SCO3027 [Streptomyces coelicolor A3(2)]" 100.00 56 100.00 100.00 8.57e-23 REF ZP_05525776 "hypothetical protein SlivT_22879 [Streptomyces lividans TK24]" 100.00 56 100.00 100.00 8.57e-23 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $protein 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor SCO3027 'uncharacterized protein' 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 $protein 'recombinant technology' . Escherichia coli 'BL21(DE3) gold pMGK' p15Tv stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Tris 10 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'zinc chloride' 10 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $protein 0.9 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Tris 10 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'zinc chloride' 10 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $protein 0.9 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_NC7_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Tris 10 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'zinc chloride' 10 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $protein 0.9 mM '[U-7% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2008 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.20 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 5.0 loop_ _Vendor _Address _Electronic_address '(PDBStat) R. Tejero, G.T. Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ save_spectrometer_500 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_aliph_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliph' _Sample_label $NC_sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC_sample save_ save_4D_HCCH_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_sample save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC7_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 0.5 K pH 7.0 0.1 pH pressure 1 . atm 'ionic strength' 200 10 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 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliph' '3D HNCO' stop_ loop_ _Sample_label $NC_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 MET HA H 4.81 0.02 1 2 1 1 MET CA C 53.5 0.2 1 3 2 2 PRO HA H 4.46 0.02 1 4 2 2 PRO HB2 H 1.92 0.02 2 5 2 2 PRO HB3 H 2.29 0.02 2 6 2 2 PRO HD2 H 3.68 0.02 2 7 2 2 PRO HD3 H 3.86 0.02 2 8 2 2 PRO HG2 H 2.06 0.02 2 9 2 2 PRO HG3 H 2.06 0.02 2 10 2 2 PRO C C 176.8 0.2 1 11 2 2 PRO CA C 63.1 0.2 1 12 2 2 PRO CB C 32.1 0.2 1 13 2 2 PRO CD C 50.7 0.2 1 14 2 2 PRO CG C 27.5 0.2 1 15 3 3 LEU H H 8.52 0.02 1 16 3 3 LEU HA H 4.26 0.02 1 17 3 3 LEU HB2 H 1.54 0.02 2 18 3 3 LEU HB3 H 1.61 0.02 2 19 3 3 LEU HD1 H 0.93 0.02 2 20 3 3 LEU HD2 H 0.85 0.02 2 21 3 3 LEU HG H 1.71 0.02 1 22 3 3 LEU C C 177.7 0.2 1 23 3 3 LEU CA C 55.4 0.2 1 24 3 3 LEU CB C 42.5 0.2 1 25 3 3 LEU CD1 C 24.8 0.2 2 26 3 3 LEU CD2 C 24.1 0.2 2 27 3 3 LEU CG C 27.4 0.2 1 28 3 3 LEU N N 122.4 0.2 1 29 4 4 GLU H H 8.43 0.02 1 30 4 4 GLU HA H 4.20 0.02 1 31 4 4 GLU HB2 H 1.97 0.02 2 32 4 4 GLU HB3 H 2.02 0.02 2 33 4 4 GLU HG2 H 2.31 0.02 2 34 4 4 GLU HG3 H 2.31 0.02 2 35 4 4 GLU C C 176.4 0.2 1 36 4 4 GLU CA C 56.6 0.2 1 37 4 4 GLU CB C 30.2 0.2 1 38 4 4 GLU CG C 36.0 0.2 1 39 4 4 GLU N N 122.1 0.2 1 40 5 5 ALA H H 8.42 0.02 1 41 5 5 ALA HA H 4.21 0.02 1 42 5 5 ALA HB H 1.42 0.02 1 43 5 5 ALA C C 178.7 0.2 1 44 5 5 ALA CA C 53.5 0.2 1 45 5 5 ALA CB C 19.0 0.2 1 46 5 5 ALA N N 125.9 0.2 1 47 6 6 GLY H H 8.53 0.02 1 48 6 6 GLY HA2 H 3.91 0.02 2 49 6 6 GLY HA3 H 3.95 0.02 2 50 6 6 GLY C C 174.7 0.2 1 51 6 6 GLY CA C 45.6 0.2 1 52 6 6 GLY N N 108.1 0.2 1 53 7 7 LEU H H 7.85 0.02 1 54 7 7 LEU HA H 4.30 0.02 1 55 7 7 LEU HB2 H 1.63 0.02 2 56 7 7 LEU HB3 H 1.63 0.02 2 57 7 7 LEU HD1 H 0.93 0.02 2 58 7 7 LEU HD2 H 0.89 0.02 2 59 7 7 LEU HG H 1.61 0.02 1 60 7 7 LEU C C 177.7 0.2 1 61 7 7 LEU CA C 55.8 0.2 1 62 7 7 LEU CB C 42.5 0.2 1 63 7 7 LEU CD1 C 24.7 0.2 2 64 7 7 LEU CD2 C 24.2 0.2 2 65 7 7 LEU CG C 26.9 0.2 1 66 7 7 LEU N N 121.3 0.2 1 67 8 8 LEU H H 8.19 0.02 1 68 8 8 LEU HA H 4.16 0.02 1 69 8 8 LEU HB2 H 1.63 0.02 2 70 8 8 LEU HB3 H 1.63 0.02 2 71 8 8 LEU HD1 H 0.88 0.02 2 72 8 8 LEU HD2 H 0.86 0.02 2 73 8 8 LEU HG H 1.62 0.02 1 74 8 8 LEU C C 177.7 0.2 1 75 8 8 LEU CA C 56.1 0.2 1 76 8 8 LEU CB C 42.1 0.2 1 77 8 8 LEU CD1 C 25.1 0.2 2 78 8 8 LEU CD2 C 24.2 0.2 2 79 8 8 LEU CG C 26.9 0.2 1 80 8 8 LEU N N 120.6 0.2 1 81 9 9 GLU H H 8.15 0.02 1 82 9 9 GLU HA H 4.24 0.02 1 83 9 9 GLU HB2 H 1.97 0.02 2 84 9 9 GLU HB3 H 2.01 0.02 2 85 9 9 GLU HG2 H 2.25 0.02 2 86 9 9 GLU HG3 H 2.25 0.02 2 87 9 9 GLU C C 176.4 0.2 1 88 9 9 GLU CA C 57.0 0.2 1 89 9 9 GLU CB C 30.2 0.2 1 90 9 9 GLU CG C 36.1 0.2 1 91 9 9 GLU N N 118.8 0.2 1 92 10 10 ILE H H 7.86 0.02 1 93 10 10 ILE HA H 4.28 0.02 1 94 10 10 ILE HB H 1.93 0.02 1 95 10 10 ILE HD1 H 0.86 0.02 1 96 10 10 ILE HG12 H 1.26 0.02 2 97 10 10 ILE HG13 H 1.44 0.02 2 98 10 10 ILE HG2 H 0.91 0.02 1 99 10 10 ILE C C 176.1 0.2 1 100 10 10 ILE CA C 60.8 0.2 1 101 10 10 ILE CB C 38.9 0.2 1 102 10 10 ILE CD1 C 13.3 0.2 1 103 10 10 ILE CG1 C 27.2 0.2 1 104 10 10 ILE CG2 C 17.8 0.2 1 105 10 10 ILE N N 118.6 0.2 1 106 11 11 LEU H H 8.25 0.02 1 107 11 11 LEU HA H 4.38 0.02 1 108 11 11 LEU HB2 H 1.22 0.02 2 109 11 11 LEU HB3 H 1.69 0.02 2 110 11 11 LEU HD1 H 0.78 0.02 2 111 11 11 LEU HD2 H 0.76 0.02 2 112 11 11 LEU HG H 1.74 0.02 1 113 11 11 LEU C C 175.2 0.2 1 114 11 11 LEU CA C 54.4 0.2 1 115 11 11 LEU CB C 43.4 0.2 1 116 11 11 LEU CD1 C 26.0 0.2 2 117 11 11 LEU CD2 C 22.8 0.2 2 118 11 11 LEU CG C 26.4 0.2 1 119 11 11 LEU N N 125.9 0.2 1 120 12 12 ALA H H 7.92 0.02 1 121 12 12 ALA HA H 4.62 0.02 1 122 12 12 ALA HB H 1.03 0.02 1 123 12 12 ALA C C 175.7 0.2 1 124 12 12 ALA CA C 50.1 0.2 1 125 12 12 ALA CB C 22.0 0.2 1 126 12 12 ALA N N 123.7 0.2 1 127 13 13 CYS H H 9.31 0.02 1 128 13 13 CYS HA H 4.13 0.02 1 129 13 13 CYS HB2 H 3.13 0.02 2 130 13 13 CYS HB3 H 3.23 0.02 2 131 13 13 CYS CA C 56.9 0.2 1 132 13 13 CYS CB C 31.6 0.2 1 133 13 13 CYS N N 124.4 0.2 1 134 14 14 PRO HA H 4.34 0.02 1 135 14 14 PRO HB2 H 1.94 0.02 2 136 14 14 PRO HB3 H 2.27 0.02 2 137 14 14 PRO HD2 H 3.38 0.02 2 138 14 14 PRO HD3 H 3.65 0.02 2 139 14 14 PRO HG2 H 1.62 0.02 2 140 14 14 PRO HG3 H 1.93 0.02 2 141 14 14 PRO C C 176.3 0.2 1 142 14 14 PRO CA C 64.2 0.2 1 143 14 14 PRO CB C 31.8 0.2 1 144 14 14 PRO CD C 50.7 0.2 1 145 14 14 PRO CG C 26.8 0.2 1 146 15 15 ALA H H 8.69 0.02 1 147 15 15 ALA HA H 4.34 0.02 1 148 15 15 ALA HB H 1.40 0.02 1 149 15 15 ALA C C 178.3 0.2 1 150 15 15 ALA CA C 54.3 0.2 1 151 15 15 ALA CB C 20.1 0.2 1 152 15 15 ALA N N 123.4 0.2 1 153 16 16 CYS H H 8.29 0.02 1 154 16 16 CYS HA H 4.86 0.02 1 155 16 16 CYS HB2 H 2.53 0.02 2 156 16 16 CYS HB3 H 3.12 0.02 2 157 16 16 CYS C C 176.7 0.2 1 158 16 16 CYS CA C 58.8 0.2 1 159 16 16 CYS CB C 32.6 0.2 1 160 16 16 CYS N N 117.0 0.2 1 161 17 17 HIS H H 8.30 0.02 1 162 17 17 HIS HA H 4.44 0.02 1 163 17 17 HIS HB2 H 3.46 0.02 2 164 17 17 HIS HB3 H 3.60 0.02 2 165 17 17 HIS HD2 H 7.15 0.02 1 166 17 17 HIS HE1 H 8.50 0.02 1 167 17 17 HIS C C 173.0 0.2 1 168 17 17 HIS CA C 57.7 0.2 1 169 17 17 HIS CB C 26.5 0.2 1 170 17 17 HIS CD2 C 119.6 0.2 1 171 17 17 HIS CE1 C 135.9 0.2 1 172 17 17 HIS N N 117.8 0.2 1 173 18 18 ALA H H 9.08 0.02 1 174 18 18 ALA HA H 4.64 0.02 1 175 18 18 ALA HB H 1.58 0.02 1 176 18 18 ALA CA C 52.1 0.2 1 177 18 18 ALA CB C 19.0 0.2 1 178 18 18 ALA N N 127.6 0.2 1 179 19 19 PRO HA H 4.54 0.02 1 180 19 19 PRO HB2 H 1.74 0.02 2 181 19 19 PRO HB3 H 2.43 0.02 2 182 19 19 PRO HD2 H 3.43 0.02 2 183 19 19 PRO HD3 H 3.86 0.02 2 184 19 19 PRO HG2 H 2.00 0.02 2 185 19 19 PRO HG3 H 2.08 0.02 2 186 19 19 PRO C C 177.0 0.2 1 187 19 19 PRO CA C 63.3 0.2 1 188 19 19 PRO CB C 32.5 0.2 1 189 19 19 PRO CD C 50.3 0.2 1 190 19 19 PRO CG C 28.0 0.2 1 191 20 20 LEU H H 8.45 0.02 1 192 20 20 LEU HA H 5.05 0.02 1 193 20 20 LEU HB2 H 1.09 0.02 2 194 20 20 LEU HB3 H 1.58 0.02 2 195 20 20 LEU HD1 H 0.52 0.02 2 196 20 20 LEU HD2 H 0.79 0.02 2 197 20 20 LEU HG H 1.44 0.02 1 198 20 20 LEU C C 176.7 0.2 1 199 20 20 LEU CA C 53.3 0.2 1 200 20 20 LEU CB C 44.8 0.2 1 201 20 20 LEU CD1 C 27.5 0.2 2 202 20 20 LEU CD2 C 23.1 0.2 2 203 20 20 LEU CG C 27.0 0.2 1 204 20 20 LEU N N 121.4 0.2 1 205 21 21 GLU H H 9.03 0.02 1 206 21 21 GLU HA H 4.66 0.02 1 207 21 21 GLU HB2 H 1.83 0.02 2 208 21 21 GLU HB3 H 1.88 0.02 2 209 21 21 GLU HG2 H 2.16 0.02 2 210 21 21 GLU HG3 H 2.16 0.02 2 211 21 21 GLU C C 175.1 0.2 1 212 21 21 GLU CA C 54.1 0.2 1 213 21 21 GLU CB C 33.0 0.2 1 214 21 21 GLU CG C 35.8 0.2 1 215 21 21 GLU N N 120.7 0.2 1 216 22 22 GLU H H 8.95 0.02 1 217 22 22 GLU HA H 4.63 0.02 1 218 22 22 GLU HB2 H 1.83 0.02 2 219 22 22 GLU HB3 H 2.06 0.02 2 220 22 22 GLU HG2 H 2.17 0.02 2 221 22 22 GLU HG3 H 2.17 0.02 2 222 22 22 GLU C C 176.0 0.2 1 223 22 22 GLU CA C 56.8 0.2 1 224 22 22 GLU CB C 30.2 0.2 1 225 22 22 GLU CG C 35.8 0.2 1 226 22 22 GLU N N 125.9 0.2 1 227 23 23 ARG H H 8.83 0.02 1 228 23 23 ARG HA H 4.50 0.02 1 229 23 23 ARG HB2 H 1.65 0.02 2 230 23 23 ARG HB3 H 1.78 0.02 2 231 23 23 ARG HD2 H 3.11 0.02 2 232 23 23 ARG HD3 H 3.20 0.02 2 233 23 23 ARG HG2 H 1.47 0.02 2 234 23 23 ARG HG3 H 1.56 0.02 2 235 23 23 ARG C C 175.0 0.2 1 236 23 23 ARG CA C 55.6 0.2 1 237 23 23 ARG CB C 32.1 0.2 1 238 23 23 ARG CD C 43.4 0.2 1 239 23 23 ARG CG C 26.9 0.2 1 240 23 23 ARG N N 128.0 0.2 1 241 24 24 ASP H H 9.15 0.02 1 242 24 24 ASP HA H 4.18 0.02 1 243 24 24 ASP HB2 H 2.75 0.02 2 244 24 24 ASP HB3 H 2.86 0.02 2 245 24 24 ASP C C 174.9 0.2 1 246 24 24 ASP CA C 56.6 0.2 1 247 24 24 ASP CB C 39.6 0.2 1 248 24 24 ASP N N 126.0 0.2 1 249 25 25 ALA H H 8.48 0.02 1 250 25 25 ALA HA H 4.37 0.02 1 251 25 25 ALA HB H 1.50 0.02 1 252 25 25 ALA C C 175.7 0.2 1 253 25 25 ALA CA C 52.6 0.2 1 254 25 25 ALA CB C 18.1 0.2 1 255 25 25 ALA N N 122.8 0.2 1 256 26 26 GLU H H 7.77 0.02 1 257 26 26 GLU HA H 5.10 0.02 1 258 26 26 GLU HB2 H 1.85 0.02 2 259 26 26 GLU HB3 H 1.85 0.02 2 260 26 26 GLU HG2 H 2.10 0.02 2 261 26 26 GLU HG3 H 2.20 0.02 2 262 26 26 GLU C C 174.6 0.2 1 263 26 26 GLU CA C 54.7 0.2 1 264 26 26 GLU CB C 35.1 0.2 1 265 26 26 GLU CG C 36.7 0.2 1 266 26 26 GLU N N 116.6 0.2 1 267 27 27 LEU H H 9.19 0.02 1 268 27 27 LEU HA H 5.01 0.02 1 269 27 27 LEU HB2 H 1.29 0.02 2 270 27 27 LEU HB3 H 1.67 0.02 2 271 27 27 LEU HD1 H 0.72 0.02 2 272 27 27 LEU HD2 H 0.72 0.02 2 273 27 27 LEU HG H 1.43 0.02 1 274 27 27 LEU C C 175.5 0.2 1 275 27 27 LEU CA C 53.2 0.2 1 276 27 27 LEU CB C 44.4 0.2 1 277 27 27 LEU CD1 C 27.1 0.2 2 278 27 27 LEU CD2 C 23.9 0.2 2 279 27 27 LEU CG C 27.1 0.2 1 280 27 27 LEU N N 120.9 0.2 1 281 28 28 ILE H H 9.48 0.02 1 282 28 28 ILE HA H 4.77 0.02 1 283 28 28 ILE HB H 1.77 0.02 1 284 28 28 ILE HD1 H 0.80 0.02 1 285 28 28 ILE HG12 H 1.08 0.02 2 286 28 28 ILE HG13 H 1.42 0.02 2 287 28 28 ILE HG2 H 0.83 0.02 1 288 28 28 ILE C C 175.3 0.2 1 289 28 28 ILE CA C 60.0 0.2 1 290 28 28 ILE CB C 39.7 0.2 1 291 28 28 ILE CD1 C 13.2 0.2 1 292 28 28 ILE CG1 C 28.1 0.2 1 293 28 28 ILE CG2 C 17.5 0.2 1 294 28 28 ILE N N 123.3 0.2 1 295 29 29 CYS H H 9.16 0.02 1 296 29 29 CYS HA H 4.25 0.02 1 297 29 29 CYS HB2 H 3.00 0.02 2 298 29 29 CYS HB3 H 3.11 0.02 2 299 29 29 CYS C C 176.7 0.2 1 300 29 29 CYS CA C 62.0 0.2 1 301 29 29 CYS CB C 30.4 0.2 1 302 29 29 CYS N N 130.8 0.2 1 303 30 30 THR H H 7.84 0.02 1 304 30 30 THR HA H 4.28 0.02 1 305 30 30 THR HB H 4.46 0.02 1 306 30 30 THR HG2 H 1.28 0.02 1 307 30 30 THR C C 175.3 0.2 1 308 30 30 THR CA C 62.4 0.2 1 309 30 30 THR CB C 70.5 0.2 1 310 30 30 THR CG2 C 21.4 0.2 1 311 30 30 THR N N 118.8 0.2 1 312 31 31 GLY H H 10.31 0.02 1 313 31 31 GLY HA2 H 3.71 0.02 2 314 31 31 GLY HA3 H 3.96 0.02 2 315 31 31 GLY C C 175.9 0.2 1 316 31 31 GLY CA C 45.3 0.2 1 317 31 31 GLY N N 120.1 0.2 1 318 32 32 GLN H H 8.94 0.02 1 319 32 32 GLN HA H 3.99 0.02 1 320 32 32 GLN HB2 H 2.03 0.02 2 321 32 32 GLN HB3 H 2.07 0.02 2 322 32 32 GLN HE21 H 7.63 0.02 2 323 32 32 GLN HE22 H 6.86 0.02 2 324 32 32 GLN HG2 H 2.40 0.02 2 325 32 32 GLN HG3 H 2.40 0.02 2 326 32 32 GLN C C 176.4 0.2 1 327 32 32 GLN CA C 58.2 0.2 1 328 32 32 GLN CB C 28.8 0.2 1 329 32 32 GLN CD C 180.4 0.2 1 330 32 32 GLN CG C 33.8 0.2 1 331 32 32 GLN N N 127.2 0.2 1 332 32 32 GLN NE2 N 112.9 0.2 1 333 33 33 ASP H H 8.56 0.02 1 334 33 33 ASP HA H 4.61 0.02 1 335 33 33 ASP HB2 H 2.65 0.02 2 336 33 33 ASP HB3 H 2.81 0.02 2 337 33 33 ASP C C 174.5 0.2 1 338 33 33 ASP CA C 54.0 0.2 1 339 33 33 ASP CB C 40.4 0.2 1 340 33 33 ASP N N 117.2 0.2 1 341 34 34 CYS H H 7.33 0.02 1 342 34 34 CYS HA H 4.48 0.02 1 343 34 34 CYS HB2 H 2.61 0.02 2 344 34 34 CYS HB3 H 2.83 0.02 2 345 34 34 CYS C C 175.5 0.2 1 346 34 34 CYS CA C 60.1 0.2 1 347 34 34 CYS CB C 31.2 0.2 1 348 34 34 CYS N N 123.8 0.2 1 349 35 35 GLY H H 8.02 0.02 1 350 35 35 GLY HA2 H 3.94 0.02 2 351 35 35 GLY HA3 H 4.24 0.02 2 352 35 35 GLY C C 173.9 0.2 1 353 35 35 GLY CA C 46.9 0.2 1 354 35 35 GLY N N 108.7 0.2 1 355 36 36 LEU H H 7.43 0.02 1 356 36 36 LEU HA H 3.93 0.02 1 357 36 36 LEU HB2 H 0.75 0.02 2 358 36 36 LEU HB3 H 1.54 0.02 2 359 36 36 LEU HD1 H 0.78 0.02 2 360 36 36 LEU HD2 H 0.69 0.02 2 361 36 36 LEU HG H 1.89 0.02 1 362 36 36 LEU C C 173.8 0.2 1 363 36 36 LEU CA C 56.4 0.2 1 364 36 36 LEU CB C 43.3 0.2 1 365 36 36 LEU CD1 C 26.0 0.2 2 366 36 36 LEU CD2 C 23.0 0.2 2 367 36 36 LEU CG C 27.8 0.2 1 368 36 36 LEU N N 121.1 0.2 1 369 37 37 ALA H H 7.99 0.02 1 370 37 37 ALA HA H 5.24 0.02 1 371 37 37 ALA HB H 1.19 0.02 1 372 37 37 ALA C C 176.7 0.2 1 373 37 37 ALA CA C 49.8 0.2 1 374 37 37 ALA CB C 22.2 0.2 1 375 37 37 ALA N N 119.9 0.2 1 376 38 38 TYR H H 9.74 0.02 1 377 38 38 TYR HA H 4.73 0.02 1 378 38 38 TYR HB2 H 2.59 0.02 2 379 38 38 TYR HB3 H 3.33 0.02 2 380 38 38 TYR HD1 H 7.25 0.02 3 381 38 38 TYR HD2 H 7.25 0.02 3 382 38 38 TYR HE1 H 6.57 0.02 3 383 38 38 TYR HE2 H 6.57 0.02 3 384 38 38 TYR CA C 55.9 0.2 1 385 38 38 TYR CB C 38.8 0.2 1 386 38 38 TYR CD1 C 134.0 0.2 3 387 38 38 TYR CD2 C 134.0 0.2 3 388 38 38 TYR CE1 C 117.5 0.2 3 389 38 38 TYR CE2 C 117.5 0.2 3 390 38 38 TYR N N 125.3 0.2 1 391 39 39 PRO HA H 4.70 0.02 1 392 39 39 PRO HB2 H 1.84 0.02 2 393 39 39 PRO HB3 H 2.47 0.02 2 394 39 39 PRO HD2 H 3.95 0.02 2 395 39 39 PRO HD3 H 4.24 0.02 2 396 39 39 PRO HG2 H 2.18 0.02 2 397 39 39 PRO HG3 H 2.29 0.02 2 398 39 39 PRO C C 175.1 0.2 1 399 39 39 PRO CA C 63.1 0.2 1 400 39 39 PRO CB C 32.9 0.2 1 401 39 39 PRO CD C 50.1 0.2 1 402 39 39 PRO CG C 27.0 0.2 1 403 40 40 VAL H H 7.83 0.02 1 404 40 40 VAL HA H 4.19 0.02 1 405 40 40 VAL HB H 1.74 0.02 1 406 40 40 VAL HG1 H 0.52 0.02 2 407 40 40 VAL HG2 H 0.68 0.02 2 408 40 40 VAL C C 176.3 0.2 1 409 40 40 VAL CA C 62.1 0.2 1 410 40 40 VAL CB C 32.3 0.2 1 411 40 40 VAL CG1 C 21.1 0.2 2 412 40 40 VAL CG2 C 21.0 0.2 2 413 40 40 VAL N N 119.3 0.2 1 414 41 41 ARG H H 8.41 0.02 1 415 41 41 ARG HA H 4.68 0.02 1 416 41 41 ARG HB2 H 1.64 0.02 2 417 41 41 ARG HB3 H 1.74 0.02 2 418 41 41 ARG HD2 H 3.18 0.02 2 419 41 41 ARG HD3 H 3.23 0.02 2 420 41 41 ARG HG2 H 1.49 0.02 2 421 41 41 ARG HG3 H 1.59 0.02 2 422 41 41 ARG C C 175.9 0.2 1 423 41 41 ARG CA C 55.1 0.2 1 424 41 41 ARG CB C 32.2 0.2 1 425 41 41 ARG CD C 43.7 0.2 1 426 41 41 ARG CG C 27.8 0.2 1 427 41 41 ARG N N 127.4 0.2 1 428 42 42 ASP H H 9.44 0.02 1 429 42 42 ASP HA H 4.27 0.02 1 430 42 42 ASP HB2 H 2.63 0.02 2 431 42 42 ASP HB3 H 2.92 0.02 2 432 42 42 ASP C C 175.8 0.2 1 433 42 42 ASP CA C 55.4 0.2 1 434 42 42 ASP CB C 39.7 0.2 1 435 42 42 ASP N N 127.2 0.2 1 436 43 43 GLY H H 8.39 0.02 1 437 43 43 GLY HA2 H 3.42 0.02 2 438 43 43 GLY HA3 H 4.10 0.02 2 439 43 43 GLY C C 173.4 0.2 1 440 43 43 GLY CA C 45.2 0.2 1 441 43 43 GLY N N 102.3 0.2 1 442 44 44 ILE H H 7.76 0.02 1 443 44 44 ILE HA H 4.61 0.02 1 444 44 44 ILE HB H 2.02 0.02 1 445 44 44 ILE HD1 H 0.82 0.02 1 446 44 44 ILE HG12 H 1.45 0.02 2 447 44 44 ILE HG13 H 1.15 0.02 2 448 44 44 ILE HG2 H 0.92 0.02 1 449 44 44 ILE CA C 57.3 0.2 1 450 44 44 ILE CB C 39.5 0.2 1 451 44 44 ILE CD1 C 11.9 0.2 1 452 44 44 ILE CG1 C 26.7 0.2 1 453 44 44 ILE CG2 C 16.9 0.2 1 454 44 44 ILE N N 121.9 0.2 1 455 45 45 PRO HA H 4.57 0.02 1 456 45 45 PRO HB2 H 1.71 0.02 2 457 45 45 PRO HB3 H 1.90 0.02 2 458 45 45 PRO HD2 H 3.72 0.02 2 459 45 45 PRO HD3 H 3.93 0.02 2 460 45 45 PRO HG2 H 1.78 0.02 2 461 45 45 PRO HG3 H 2.04 0.02 2 462 45 45 PRO C C 175.9 0.2 1 463 45 45 PRO CA C 62.6 0.2 1 464 45 45 PRO CB C 32.4 0.2 1 465 45 45 PRO CD C 51.1 0.2 1 466 45 45 PRO CG C 27.7 0.2 1 467 46 46 VAL H H 8.79 0.02 1 468 46 46 VAL HA H 4.05 0.02 1 469 46 46 VAL HB H 2.30 0.02 1 470 46 46 VAL HG1 H 0.95 0.02 2 471 46 46 VAL HG2 H 0.94 0.02 2 472 46 46 VAL C C 175.2 0.2 1 473 46 46 VAL CA C 61.7 0.2 1 474 46 46 VAL CB C 30.8 0.2 1 475 46 46 VAL CG1 C 21.7 0.2 2 476 46 46 VAL CG2 C 20.3 0.2 2 477 46 46 VAL N N 127.2 0.2 1 478 47 47 LEU H H 8.10 0.02 1 479 47 47 LEU HA H 4.21 0.02 1 480 47 47 LEU HB2 H 0.93 0.02 2 481 47 47 LEU HB3 H 1.62 0.02 2 482 47 47 LEU HD1 H 0.72 0.02 2 483 47 47 LEU HD2 H 0.24 0.02 2 484 47 47 LEU HG H 1.23 0.02 1 485 47 47 LEU C C 175.6 0.2 1 486 47 47 LEU CA C 52.7 0.2 1 487 47 47 LEU CB C 39.4 0.2 1 488 47 47 LEU CD1 C 26.0 0.2 2 489 47 47 LEU CD2 C 23.2 0.2 2 490 47 47 LEU CG C 26.1 0.2 1 491 47 47 LEU N N 127.1 0.2 1 492 48 48 LEU H H 7.37 0.02 1 493 48 48 LEU HA H 4.83 0.02 1 494 48 48 LEU HB2 H 1.46 0.02 2 495 48 48 LEU HB3 H 1.61 0.02 2 496 48 48 LEU HD1 H 0.90 0.02 2 497 48 48 LEU HD2 H 0.95 0.02 2 498 48 48 LEU HG H 1.51 0.02 1 499 48 48 LEU C C 177.9 0.2 1 500 48 48 LEU CA C 52.8 0.2 1 501 48 48 LEU CB C 44.2 0.2 1 502 48 48 LEU CD1 C 25.4 0.2 2 503 48 48 LEU CD2 C 23.5 0.2 2 504 48 48 LEU CG C 26.8 0.2 1 505 48 48 LEU N N 121.2 0.2 1 506 49 49 VAL H H 9.02 0.02 1 507 49 49 VAL HA H 3.79 0.02 1 508 49 49 VAL HB H 2.07 0.02 1 509 49 49 VAL HG1 H 0.99 0.02 2 510 49 49 VAL HG2 H 1.11 0.02 2 511 49 49 VAL C C 178.1 0.2 1 512 49 49 VAL CA C 66.7 0.2 1 513 49 49 VAL CB C 31.9 0.2 1 514 49 49 VAL CG1 C 21.4 0.2 2 515 49 49 VAL CG2 C 22.2 0.2 2 516 49 49 VAL N N 124.6 0.2 1 517 50 50 ASP H H 8.75 0.02 1 518 50 50 ASP HA H 4.49 0.02 1 519 50 50 ASP HB2 H 2.59 0.02 2 520 50 50 ASP HB3 H 2.76 0.02 2 521 50 50 ASP C C 176.9 0.2 1 522 50 50 ASP CA C 56.2 0.2 1 523 50 50 ASP CB C 40.4 0.2 1 524 50 50 ASP N N 117.3 0.2 1 525 51 51 GLU H H 7.50 0.02 1 526 51 51 GLU HA H 4.47 0.02 1 527 51 51 GLU HB2 H 1.83 0.02 2 528 51 51 GLU HB3 H 2.45 0.02 2 529 51 51 GLU HG2 H 2.15 0.02 2 530 51 51 GLU HG3 H 2.28 0.02 2 531 51 51 GLU C C 175.3 0.2 1 532 51 51 GLU CA C 55.6 0.2 1 533 51 51 GLU CB C 30.3 0.2 1 534 51 51 GLU CG C 36.0 0.2 1 535 51 51 GLU N N 116.1 0.2 1 536 52 52 ALA H H 7.37 0.02 1 537 52 52 ALA HA H 4.36 0.02 1 538 52 52 ALA HB H 1.03 0.02 1 539 52 52 ALA C C 177.1 0.2 1 540 52 52 ALA CA C 51.9 0.2 1 541 52 52 ALA CB C 20.9 0.2 1 542 52 52 ALA N N 122.0 0.2 1 543 53 53 ARG H H 8.88 0.02 1 544 53 53 ARG HA H 4.56 0.02 1 545 53 53 ARG HB2 H 1.73 0.02 2 546 53 53 ARG HB3 H 1.84 0.02 2 547 53 53 ARG HD2 H 3.09 0.02 2 548 53 53 ARG HD3 H 3.31 0.02 2 549 53 53 ARG HE H 8.38 0.02 1 550 53 53 ARG HG2 H 1.46 0.02 2 551 53 53 ARG HG3 H 1.52 0.02 2 552 53 53 ARG C C 175.8 0.2 1 553 53 53 ARG CA C 54.9 0.2 1 554 53 53 ARG CB C 32.5 0.2 1 555 53 53 ARG CD C 43.2 0.2 1 556 53 53 ARG CG C 27.8 0.2 1 557 53 53 ARG N N 121.5 0.2 1 558 53 53 ARG NE N 84.0 0.2 1 559 54 54 ARG H H 8.78 0.02 1 560 54 54 ARG HA H 4.56 0.02 1 561 54 54 ARG HB2 H 1.67 0.02 2 562 54 54 ARG HB3 H 1.86 0.02 2 563 54 54 ARG HD2 H 3.16 0.02 2 564 54 54 ARG HD3 H 3.16 0.02 2 565 54 54 ARG HG2 H 1.58 0.02 2 566 54 54 ARG HG3 H 1.66 0.02 2 567 54 54 ARG CA C 54.0 0.2 1 568 54 54 ARG CB C 30.1 0.2 1 569 54 54 ARG CD C 43.3 0.2 1 570 54 54 ARG CG C 27.9 0.2 1 571 54 54 ARG N N 127.2 0.2 1 572 55 55 PRO HA H 4.38 0.02 1 573 55 55 PRO HB2 H 1.95 0.02 2 574 55 55 PRO HB3 H 2.26 0.02 2 575 55 55 PRO HD2 H 3.71 0.02 2 576 55 55 PRO HD3 H 3.71 0.02 2 577 55 55 PRO HG2 H 2.02 0.02 2 578 55 55 PRO HG3 H 2.02 0.02 2 579 55 55 PRO C C 176.0 0.2 1 580 55 55 PRO CA C 63.5 0.2 1 581 55 55 PRO CB C 32.0 0.2 1 582 55 55 PRO CD C 51.0 0.2 1 583 55 55 PRO CG C 27.5 0.2 1 584 56 56 GLU H H 8.06 0.02 1 585 56 56 GLU HA H 4.09 0.02 1 586 56 56 GLU HB2 H 1.86 0.02 2 587 56 56 GLU HB3 H 2.03 0.02 2 588 56 56 GLU HG2 H 2.22 0.02 2 589 56 56 GLU HG3 H 2.22 0.02 2 590 56 56 GLU CA C 58.0 0.2 1 591 56 56 GLU CB C 31.2 0.2 1 592 56 56 GLU CG C 36.4 0.2 1 593 56 56 GLU N N 126.3 0.2 1 stop_ save_ save_Nnoesy_peak_list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H H 3 H HN stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 84.038 3.091 8.390 71415 102.226 4.088 8.386 92462 102.233 7.759 8.388 59564 102.272 3.420 8.385 169740 102.275 4.285 8.387 97674 102.279 0.536 8.388 62083 102.295 9.436 8.386 62882 108.054 4.221 8.532 139195 108.091 3.946 8.534 163756 108.121 1.424 8.537 36144 108.134 7.840 8.536 55965 108.627 4.491 8.009 23753 108.651 3.129 8.012 65813 108.685 3.954 8.025 90846 108.725 2.620 8.021 62508 108.725 7.332 8.013 48792 108.735 2.837 8.017 217367 108.745 7.421 8.017 62506 108.750 4.243 8.015 141256 112.914 6.867 6.872 3360186 112.916 7.628 7.635 3452664 112.917 7.628 6.872 675389 112.920 6.867 7.634 739320 114.925 1.506 8.383 15432 114.975 3.312 8.380 48325 114.997 1.765 8.377 23622 116.116 2.456 7.511 26540 116.125 1.838 7.493 97775 116.136 7.490 7.496 2424395 116.137 2.144 7.500 27025 116.143 7.379 7.493 263334 116.152 4.494 7.496 75076 116.176 1.457 7.501 37826 116.189 1.603 7.500 21324 116.191 8.739 7.498 66766 116.193 2.294 7.497 17807 116.430 4.188 7.767 20309 116.540 8.820 7.774 20329 116.542 7.770 7.774 3225980 116.550 1.516 7.767 26078 116.559 5.109 7.771 56394 116.582 1.866 7.774 101246 116.582 2.198 7.776 38663 116.584 4.387 7.772 52244 116.595 8.476 7.769 92378 116.670 2.105 7.774 20942 116.947 2.511 8.279 39593 117.004 8.690 8.279 102823 117.026 1.411 8.286 112316 117.034 4.861 8.281 44049 117.035 8.278 8.279 2236019 117.065 3.122 8.287 28663 117.160 2.637 8.558 50953 117.163 7.325 8.558 82625 117.197 2.051 8.555 41236 117.198 3.995 8.560 134238 117.209 8.917 8.559 35268 117.209 0.989 8.751 24477 117.213 4.622 8.555 109271 117.252 2.764 8.753 39043 117.253 7.491 8.753 80258 117.254 9.003 8.751 113147 117.258 2.593 8.752 117418 117.260 3.799 8.751 20097 117.263 8.749 8.753 3453613 117.271 4.495 8.753 83974 117.280 7.341 8.751 20549 117.286 2.087 8.751 75247 117.304 1.132 8.755 35725 117.324 2.823 8.553 34603 117.327 1.604 8.753 34827 117.645 3.467 8.292 15877 117.749 3.239 8.290 68988 117.756 3.129 8.289 31672 117.759 4.452 8.290 330126 117.772 8.284 8.289 2227974 117.843 9.080 8.286 58587 118.578 1.456 7.855 26059 118.654 4.235 7.832 266200 118.658 7.848 7.853 4459317 118.693 1.947 7.857 73059 118.729 4.298 7.851 223611 118.729 4.246 7.851 380478 118.729 1.251 7.849 99525 118.729 0.864 7.854 48886 118.731 0.812 7.849 58893 118.746 1.283 7.851 133169 118.762 1.993 8.155 109231 118.781 4.248 8.152 93257 118.797 8.151 8.154 4316154 118.804 1.637 8.154 60653 118.813 4.183 8.153 124461 118.822 10.299 7.847 81601 118.822 7.841 8.154 84009 118.859 5.050 7.848 22401 118.896 2.260 8.153 43237 119.276 4.198 7.820 44080 119.324 5.105 7.819 33042 119.336 1.755 7.819 122077 119.341 0.685 7.817 68033 119.341 4.710 7.821 285010 119.356 7.812 7.818 2042676 119.400 4.255 7.851 31497 119.861 5.255 7.993 38223 119.902 1.055 7.991 45100 119.911 1.189 7.994 133599 119.911 3.934 7.993 296674 119.918 8.872 7.994 51183 119.960 0.745 7.997 70016 120.039 1.587 10.313 94501 120.049 3.704 10.311 217213 120.051 10.303 10.311 2559181 120.069 7.847 10.312 111809 120.095 3.967 10.313 80925 120.132 4.271 10.310 64007 120.622 4.304 8.191 96460 120.628 0.894 8.195 29951 120.628 8.187 8.190 4473677 120.636 1.634 8.190 269795 120.639 7.834 8.191 67113 120.654 9.471 9.017 33431 120.661 4.177 8.195 57631 120.714 1.870 9.030 68238 120.716 1.839 9.030 47160 120.716 4.257 9.031 5299 120.717 9.751 9.194 24798 120.723 4.677 9.035 54235 120.731 1.105 9.019 62660 120.734 5.049 9.027 200225 120.735 9.023 9.027 2271169 120.741 1.289 9.029 36943 120.830 0.813 9.019 27801 120.856 5.014 9.191 84310 120.861 1.856 9.188 113598 120.861 9.182 9.189 2196900 120.862 0.713 9.190 46902 120.863 1.684 9.189 97944 120.863 5.103 9.189 176814 120.871 1.457 9.187 39134 121.064 8.015 7.427 65259 121.086 1.548 7.425 165442 121.091 1.889 7.426 157794 121.094 0.772 7.424 78245 121.099 3.004 7.424 33243 121.107 3.120 7.425 83792 121.108 3.942 7.427 86000 121.108 4.228 7.424 44218 121.164 0.940 7.366 50875 121.185 4.811 7.365 41718 121.189 1.478 7.365 107736 121.189 4.219 7.369 173430 121.190 7.362 7.369 2378929 121.269 8.447 8.447 2101120 121.323 5.047 8.441 33888 121.346 1.629 7.846 183293 121.348 4.306 7.845 65176 121.351 7.841 7.847 5260065 121.361 1.587 8.450 89305 121.364 8.184 7.847 69586 121.367 4.553 8.445 239607 121.378 8.540 7.845 46136 121.379 1.457 8.442 77952 121.388 3.934 7.848 87593 121.394 2.418 8.449 26759 121.427 0.801 8.455 32845 121.442 4.558 8.884 47529 121.469 4.366 8.881 239105 121.474 4.725 8.880 20716 121.482 7.980 8.881 42150 121.485 1.838 8.884 74448 121.519 1.039 8.882 85786 121.542 1.751 8.889 68857 121.795 4.618 7.753 57177 121.826 3.426 7.750 30110 121.872 0.532 7.750 43264 121.930 1.473 7.758 35817 121.930 4.485 7.368 47551 121.941 2.030 7.762 126942 121.957 8.397 7.760 101576 121.962 8.758 7.375 16834 121.964 4.375 7.371 68084 121.979 7.361 7.370 2854994 121.988 1.030 7.371 179491 121.997 7.498 7.371 150423 122.018 1.158 7.763 47748 122.032 3.811 7.375 26558 122.060 2.301 8.433 28276 122.073 4.099 7.756 22536 122.101 8.424 8.430 5333088 122.101 4.195 8.433 77741 122.101 2.029 8.434 55560 122.101 1.539 8.433 26603 122.101 1.602 8.433 24353 122.102 4.259 8.431 224709 122.118 1.963 8.435 71762 122.340 4.278 8.522 54969 122.406 1.619 8.518 98144 122.416 1.546 8.517 60403 122.416 1.701 8.519 57824 122.421 8.513 8.519 5226185 122.424 4.464 8.517 186550 122.522 1.925 8.518 17258 122.758 1.509 8.482 115869 122.803 2.861 8.483 130912 122.819 4.188 8.484 67589 122.829 7.768 8.482 79644 122.837 2.765 8.480 111976 122.860 4.379 8.483 137024 123.195 0.793 9.487 36385 123.243 9.025 9.477 84504 123.249 1.774 9.480 96864 123.253 1.431 9.484 49293 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8.053 43687 126.255 8.051 8.052 5445112 126.257 4.381 8.053 272453 126.273 1.887 8.051 76383 126.351 2.248 8.044 24655 126.976 0.724 8.101 16656 126.995 4.211 8.095 48561 127.028 1.619 8.100 121435 127.041 1.237 8.101 75404 127.047 4.053 8.100 312573 127.050 0.941 8.099 93472 127.051 0.258 8.113 19704 127.157 0.947 8.816 95266 127.165 8.777 8.783 3907674 127.166 0.678 8.813 26907 127.167 8.539 8.935 72014 127.168 1.532 8.778 47317 127.168 4.558 8.785 435086 127.174 1.666 8.778 161260 127.175 2.310 8.810 86675 127.178 4.066 8.812 46140 127.182 3.970 8.935 328139 127.197 1.848 8.782 59900 127.230 4.210 8.816 36487 127.233 2.058 8.936 176640 127.236 4.689 9.443 194453 127.254 2.401 8.938 45776 127.261 3.723 8.935 65975 127.265 4.282 9.443 225946 127.267 8.384 9.445 51578 127.280 2.929 9.456 24794 127.313 7.755 8.408 52526 127.388 4.200 8.405 228540 127.391 1.733 8.403 47207 127.391 4.579 8.417 23349 127.402 4.678 8.417 62099 127.421 0.526 8.404 47313 127.422 1.652 8.402 70938 127.557 1.589 9.082 195722 127.559 9.320 9.082 46127 127.591 8.280 9.082 79574 127.618 3.237 9.082 124163 127.647 4.642 9.080 57373 127.704 4.459 9.082 44747 128.015 1.667 8.827 47391 128.019 7.783 8.824 41411 128.024 2.162 8.828 46693 128.027 4.635 8.827 294425 128.032 5.007 8.819 30457 128.052 1.788 8.823 48966 128.070 4.508 8.831 73767 130.723 0.809 9.167 89783 130.750 3.115 9.160 144030 130.755 3.021 9.160 121308 130.755 4.771 9.161 262933 130.764 9.160 9.161 1841022 130.770 5.247 9.154 33594 130.793 4.264 9.162 53018 ; save_ save_Cnoesy_aliph_peak_list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY aliph' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H H stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 11.809 3.734 0.827 3987736 11.858 7.734 0.820 3937317 11.888 4.596 0.825 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