data_16688 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the CPE1231(468-535) protein from Clostridium perfringens. Northeast Structural Genomics Consortium Target CpR82B. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Lee Dan . . 4 Ciccosanti Colleen . . 5 Hamilton Keith . . 6 Acton Thomas B. . 7 Xiao Rong . . 8 Everett John K. . 9 Montelione Gaetano T. . 10 Kennedy Michael A. . stop_ _BMRB_accession_number 16688 _BMRB_flat_file_name bmr16688.str _Entry_type new _Submission_date 2010-01-21 _Accession_date 2010-01-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution NMR structure, CPE1231(468-535), Clostridium perfringens, NESG' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 504 '13C chemical shifts' 327 '15N chemical shifts' 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly/entity name' 2010-02-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_SH3_family _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the CPE1231(468-535) protein from Clostridium perfringens. Northeast Structural Genomics Consortium Target CpR82B.' _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 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Lee Dan R. . 4 Ciccosanti Colleen . . 5 Hamilton Keith . . 6 Acton Thomas B. . 7 Xiao Rong . . 8 Everett John K. . 9 Montelione Gaetano T. . 10 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 . loop_ _Keyword 'SH3 family' 'Clostridium perfringens' Q8XL11_CLOPE(468-535) 'Solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CPE1231 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CpR82B $entity stop_ _System_molecular_weight 8305 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CpR82B _Molecular_mass 8305 _Mol_thiol_state 'not present' loop_ _Biological_function 'SH3 family' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; AEKTGIVNVSSSLNVREGAS TSSKVIGSLSGNTKVTIVGE EGAFYKIEYKGSHGYVAKEY IKDIKDEVLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 LYS 4 THR 5 GLY 6 ILE 7 VAL 8 ASN 9 VAL 10 SER 11 SER 12 SER 13 LEU 14 ASN 15 VAL 16 ARG 17 GLU 18 GLY 19 ALA 20 SER 21 THR 22 SER 23 SER 24 LYS 25 VAL 26 ILE 27 GLY 28 SER 29 LEU 30 SER 31 GLY 32 ASN 33 THR 34 LYS 35 VAL 36 THR 37 ILE 38 VAL 39 GLY 40 GLU 41 GLU 42 GLY 43 ALA 44 PHE 45 TYR 46 LYS 47 ILE 48 GLU 49 TYR 50 LYS 51 GLY 52 SER 53 HIS 54 GLY 55 TYR 56 VAL 57 ALA 58 LYS 59 GLU 60 TYR 61 ILE 62 LYS 63 ASP 64 ILE 65 LYS 66 ASP 67 GLU 68 VAL 69 LEU 70 GLU 71 HIS 72 HIS 73 HIS 74 HIS 75 HIS 76 HIS stop_ _Sequence_homology_query_date 2010-07-17 _Sequence_homology_query_revised_last_date 2010-06-12 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 PDB 2KT8 "Solution Nmr Structure Of The Cpe1231(468-535) Protein From Clostridium Perfringens, Northeast Structural Genomics Consortium Target Cpr82b" 100.00 76 100.00 100.00 5.00e-34 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 $entity 'Clostridium perfringens' 1502 Eubacteria . Clostridium perfringens CPE1231 residues(468-535) 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 'recombinant technology' . Escherichia coli 'BL21(DE3) pMGK' 'pET 21-23C' 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 $entity 1.0 mM '[U-100% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-5% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM '[U-100% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' 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_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 'water refinement' 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 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.30 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 5.1 loop_ _Vendor _Address _Electronic_address '(PdbStat)-Roberto Tejero and Gaetano T. Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_PINE_Server _Saveframe_category software _Name PINE_Server _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Bahrami, A., Assadi, A., Markley, J. L. & Eghbalnia, H.' . . stop_ loop_ _Task autoassignment stop_ _Details 'autoassignment server' save_ save_Rosetta _Saveframe_category software _Name Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'David Baker' . . stop_ loop_ _Task 'Performs de novo protein structure prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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_CT_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC_CT' _Sample_label $NC5_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_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_sample 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_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample save_ save_3D_(H)CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC_sample_in_D2O save_ save_4D_CC_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC NOESY' _Sample_label $NC_sample_in_D2O save_ save_2D_1H-15N_HSQC_swN150ppm_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC_swN150ppm' _Sample_label $NC_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 298 1 K pH 4.5 0.1 pH pressure 1 . atm 'ionic strength' 0.2 0.02 M 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' 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 CpR82B _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 ALA HA H 4.13 0.02 1 2 1 1 ALA HB H 1.52 0.02 1 3 1 1 ALA C C 173.4 0.2 1 4 1 1 ALA CA C 52 0.2 1 5 1 1 ALA CB C 19.4 0.2 1 6 2 2 GLU H H 8.73 0.02 1 7 2 2 GLU HA H 4.62 0.02 1 8 2 2 GLU HB2 H 2.04 0.02 2 9 2 2 GLU HB3 H 1.97 0.02 2 10 2 2 GLU HG2 H 2.3 0.02 2 11 2 2 GLU HG3 H 2.3 0.02 2 12 2 2 GLU C C 174.8 0.2 1 13 2 2 GLU CA C 56.3 0.2 1 14 2 2 GLU CB C 30.7 0.2 1 15 2 2 GLU CG C 35.5 0.2 1 16 2 2 GLU N N 120.2 0.2 1 17 3 3 LYS H H 8.53 0.02 1 18 3 3 LYS HA H 5.12 0.02 1 19 3 3 LYS HB2 H 1.86 0.02 2 20 3 3 LYS HB3 H 1.5 0.02 2 21 3 3 LYS HD2 H 1.41 0.02 2 22 3 3 LYS HD3 H 1.41 0.02 2 23 3 3 LYS HE2 H 2.86 0.02 2 24 3 3 LYS HE3 H 2.86 0.02 2 25 3 3 LYS HG2 H 1.33 0.02 2 26 3 3 LYS HG3 H 1.33 0.02 2 27 3 3 LYS C C 175.2 0.2 1 28 3 3 LYS CA C 55.1 0.2 1 29 3 3 LYS CB C 36.2 0.2 1 30 3 3 LYS CD C 29.6 0.2 1 31 3 3 LYS CE C 42.1 0.2 1 32 3 3 LYS CG C 25.2 0.2 1 33 3 3 LYS N N 122.6 0.2 1 34 4 4 THR H H 8.93 0.02 1 35 4 4 THR HA H 5.51 0.02 1 36 4 4 THR HB H 4.19 0.02 1 37 4 4 THR HG2 H 1.18 0.02 1 38 4 4 THR C C 173.7 0.2 1 39 4 4 THR CA C 59.7 0.2 1 40 4 4 THR CB C 72.2 0.2 1 41 4 4 THR CG2 C 21.6 0.2 1 42 4 4 THR N N 113.9 0.2 1 43 5 5 GLY H H 8.39 0.02 1 44 5 5 GLY HA2 H 4.59 0.02 2 45 5 5 GLY HA3 H 3.28 0.02 2 46 5 5 GLY C C 171.3 0.2 1 47 5 5 GLY CA C 44.6 0.2 1 48 5 5 GLY N N 105.8 0.2 1 49 6 6 ILE H H 9 0.02 1 50 6 6 ILE HA H 4.9 0.02 1 51 6 6 ILE HB H 1.71 0.02 1 52 6 6 ILE HD1 H 0.94 0.02 1 53 6 6 ILE HG12 H 1.70 0.02 2 54 6 6 ILE HG13 H 1.70 0.02 2 55 6 6 ILE HG2 H 0.85 0.02 1 56 6 6 ILE C C 175.8 0.2 1 57 6 6 ILE CA C 60.9 0.2 1 58 6 6 ILE CB C 35.3 0.2 1 59 6 6 ILE CD1 C 21.8 0.2 1 60 6 6 ILE CG1 C 25.5 0.2 1 61 6 6 ILE CG2 C 21.4 0.2 1 62 6 6 ILE N N 119.3 0.2 1 63 7 7 VAL H H 8.8 0.02 1 64 7 7 VAL HA H 4.01 0.02 1 65 7 7 VAL HB H 2.26 0.02 1 66 7 7 VAL HG1 H 0.96 0.02 2 67 7 7 VAL HG2 H 0.99 0.02 2 68 7 7 VAL C C 176 0.2 1 69 7 7 VAL CA C 64.5 0.2 1 70 7 7 VAL CB C 32.4 0.2 1 71 7 7 VAL CG1 C 23.9 0.2 2 72 7 7 VAL CG2 C 22.9 0.2 2 73 7 7 VAL N N 126.8 0.2 1 74 8 8 ASN H H 9.44 0.02 1 75 8 8 ASN HA H 5.16 0.02 1 76 8 8 ASN HB2 H 2.88 0.02 2 77 8 8 ASN HB3 H 2.32 0.02 2 78 8 8 ASN HD21 H 7.74 0.02 2 79 8 8 ASN HD22 H 7.01 0.02 2 80 8 8 ASN C C 173.8 0.2 1 81 8 8 ASN CA C 52.1 0.2 1 82 8 8 ASN CB C 39.3 0.2 1 83 8 8 ASN CG C 176.7 0.2 1 84 8 8 ASN N N 131.4 0.2 1 85 8 8 ASN ND2 N 112.2 0.2 1 86 9 9 VAL H H 7.29 0.02 1 87 9 9 VAL HA H 4.61 0.02 1 88 9 9 VAL HB H 2.14 0.02 1 89 9 9 VAL HG1 H 0.79 0.02 2 90 9 9 VAL HG2 H 0.55 0.02 2 91 9 9 VAL C C 174.9 0.2 1 92 9 9 VAL CA C 59.9 0.2 1 93 9 9 VAL CB C 35.2 0.2 1 94 9 9 VAL CG1 C 22.3 0.2 2 95 9 9 VAL CG2 C 19.2 0.2 2 96 9 9 VAL N N 113.1 0.2 1 97 10 10 SER H H 8.6 0.02 1 98 10 10 SER HA H 4.43 0.02 1 99 10 10 SER HB2 H 3.96 0.02 2 100 10 10 SER HB3 H 3.9 0.02 2 101 10 10 SER C C 175.1 0.2 1 102 10 10 SER CA C 59.9 0.2 1 103 10 10 SER CB C 63.4 0.2 1 104 10 10 SER N N 115.9 0.2 1 105 11 11 SER H H 7.56 0.02 1 106 11 11 SER HA H 4.64 0.02 1 107 11 11 SER HB2 H 3.98 0.02 2 108 11 11 SER HB3 H 3.83 0.02 2 109 11 11 SER C C 173.2 0.2 1 110 11 11 SER CA C 57.2 0.2 1 111 11 11 SER CB C 63.3 0.2 1 112 11 11 SER N N 115.3 0.2 1 113 12 12 SER H H 8.37 0.02 1 114 12 12 SER HA H 4.83 0.02 1 115 12 12 SER HB2 H 3.65 0.02 2 116 12 12 SER HB3 H 3.57 0.02 2 117 12 12 SER C C 171.9 0.2 1 118 12 12 SER CA C 57.7 0.2 1 119 12 12 SER CB C 65.6 0.2 1 120 12 12 SER N N 116.2 0.2 1 121 13 13 LEU H H 9.13 0.02 1 122 13 13 LEU HA H 4.6 0.02 1 123 13 13 LEU HB2 H 1.72 0.02 2 124 13 13 LEU HB3 H 1.16 0.02 2 125 13 13 LEU HD1 H 0.93 0.02 2 126 13 13 LEU HD2 H 0.92 0.02 2 127 13 13 LEU HG H 1.68 0.02 1 128 13 13 LEU C C 175.4 0.2 1 129 13 13 LEU CA C 52.8 0.2 1 130 13 13 LEU CB C 46.3 0.2 1 131 13 13 LEU CD1 C 24.9 0.2 2 132 13 13 LEU CD2 C 28.2 0.2 2 133 13 13 LEU CG C 26.8 0.2 1 134 13 13 LEU N N 124.1 0.2 1 135 14 14 ASN H H 8.74 0.02 1 136 14 14 ASN HA H 4.89 0.02 1 137 14 14 ASN HB2 H 2.86 0.02 2 138 14 14 ASN HB3 H 2.45 0.02 2 139 14 14 ASN HD21 H 7.26 0.02 2 140 14 14 ASN HD22 H 7.19 0.02 2 141 14 14 ASN C C 173.4 0.2 1 142 14 14 ASN CA C 53.7 0.2 1 143 14 14 ASN CB C 39.4 0.2 1 144 14 14 ASN CG C 175 0.2 1 145 14 14 ASN N N 123.7 0.2 1 146 14 14 ASN ND2 N 112.9 0.2 1 147 15 15 VAL H H 8.46 0.02 1 148 15 15 VAL HA H 4.21 0.02 1 149 15 15 VAL HB H 1.04 0.02 1 150 15 15 VAL HG1 H 0.24 0.02 2 151 15 15 VAL HG2 H 0.28 0.02 2 152 15 15 VAL C C 175.9 0.2 1 153 15 15 VAL CA C 61 0.2 1 154 15 15 VAL CB C 32.6 0.2 1 155 15 15 VAL CG1 C 21.2 0.2 2 156 15 15 VAL CG2 C 20.4 0.2 2 157 15 15 VAL N N 122.2 0.2 1 158 16 16 ARG H H 9.44 0.02 1 159 16 16 ARG HA H 5.39 0.02 1 160 16 16 ARG HB2 H 2.09 0.02 2 161 16 16 ARG HB3 H 1.79 0.02 2 162 16 16 ARG HD2 H 3.21 0.02 2 163 16 16 ARG HD3 H 3.12 0.02 2 164 16 16 ARG HE H 7.63 0.02 1 165 16 16 ARG HG2 H 1.67 0.02 2 166 16 16 ARG HG3 H 1.45 0.02 2 167 16 16 ARG C C 177.3 0.2 1 168 16 16 ARG CA C 54.5 0.2 1 169 16 16 ARG CB C 33.4 0.2 1 170 16 16 ARG CD C 43.6 0.2 1 171 16 16 ARG CG C 29 0.2 1 172 16 16 ARG CZ C 159.5 0.2 1 173 16 16 ARG N N 125.6 0.2 1 174 16 16 ARG NE N 85.2 0.2 1 175 17 17 GLU H H 8.95 0.02 1 176 17 17 GLU HA H 4.32 0.02 1 177 17 17 GLU HB2 H 2.19 0.02 2 178 17 17 GLU HB3 H 2.07 0.02 2 179 17 17 GLU HG2 H 2.5 0.02 2 180 17 17 GLU HG3 H 2.35 0.02 2 181 17 17 GLU C C 175.5 0.2 1 182 17 17 GLU CA C 57.6 0.2 1 183 17 17 GLU CB C 30.8 0.2 1 184 17 17 GLU CG C 35.8 0.2 1 185 17 17 GLU N N 119 0.2 1 186 18 18 GLY H H 7.7 0.02 1 187 18 18 GLY HA2 H 4.02 0.02 2 188 18 18 GLY HA3 H 3.27 0.02 2 189 18 18 GLY C C 171.2 0.2 1 190 18 18 GLY CA C 43.3 0.2 1 191 18 18 GLY N N 105 0.2 1 192 19 19 ALA H H 7.31 0.02 1 193 19 19 ALA HA H 2.69 0.02 1 194 19 19 ALA HB H 0.62 0.02 1 195 19 19 ALA C C 176.2 0.2 1 196 19 19 ALA CA C 49.5 0.2 1 197 19 19 ALA CB C 16.3 0.2 1 198 19 19 ALA N N 121.8 0.2 1 199 20 20 SER H H 7.33 0.02 1 200 20 20 SER HA H 4.57 0.02 1 201 20 20 SER HB2 H 3.87 0.02 2 202 20 20 SER HB3 H 3.34 0.02 2 203 20 20 SER C C 175.7 0.2 1 204 20 20 SER CA C 56.9 0.2 1 205 20 20 SER CB C 64.6 0.2 1 206 20 20 SER N N 114 0.2 1 207 21 21 THR H H 9.17 0.02 1 208 21 21 THR HA H 4.07 0.02 1 209 21 21 THR HB H 4.54 0.02 1 210 21 21 THR HG2 H 1.51 0.02 1 211 21 21 THR C C 174.3 0.2 1 212 21 21 THR CA C 64.3 0.2 1 213 21 21 THR CB C 68.5 0.2 1 214 21 21 THR CG2 C 22.8 0.2 1 215 21 21 THR N N 118.1 0.2 1 216 22 22 SER H H 8.03 0.02 1 217 22 22 SER HA H 4.59 0.02 1 218 22 22 SER HB2 H 3.9 0.02 2 219 22 22 SER HB3 H 3.83 0.02 2 220 22 22 SER C C 174.7 0.2 1 221 22 22 SER CA C 58.1 0.2 1 222 22 22 SER CB C 63.7 0.2 1 223 22 22 SER N N 113.4 0.2 1 224 23 23 SER H H 7.25 0.02 1 225 23 23 SER HA H 4.33 0.02 1 226 23 23 SER HB2 H 3.95 0.02 2 227 23 23 SER HB3 H 3.76 0.02 2 228 23 23 SER C C 173.3 0.2 1 229 23 23 SER CA C 58.7 0.2 1 230 23 23 SER CB C 64.8 0.2 1 231 23 23 SER N N 118 0.2 1 232 24 24 LYS H H 8.58 0.02 1 233 24 24 LYS HA H 4.08 0.02 1 234 24 24 LYS HB2 H 1.78 0.02 2 235 24 24 LYS HB3 H 1.7 0.02 2 236 24 24 LYS HD2 H 1.69 0.02 2 237 24 24 LYS HD3 H 1.69 0.02 2 238 24 24 LYS HE2 H 2.98 0.02 2 239 24 24 LYS HE3 H 2.98 0.02 2 240 24 24 LYS HG2 H 1.46 0.02 2 241 24 24 LYS HG3 H 1.39 0.02 2 242 24 24 LYS C C 176 0.2 1 243 24 24 LYS CA C 57.4 0.2 1 244 24 24 LYS CB C 33.8 0.2 1 245 24 24 LYS CD C 29.5 0.2 1 246 24 24 LYS CE C 42.1 0.2 1 247 24 24 LYS CG C 24.8 0.2 1 248 24 24 LYS N N 122.6 0.2 1 249 25 25 VAL H H 8.56 0.02 1 250 25 25 VAL HA H 4.26 0.02 1 251 25 25 VAL HB H 2.02 0.02 1 252 25 25 VAL HG1 H 1.04 0.02 2 253 25 25 VAL HG2 H 1.01 0.02 2 254 25 25 VAL C C 177.4 0.2 1 255 25 25 VAL CA C 63.6 0.2 1 256 25 25 VAL CB C 32.1 0.2 1 257 25 25 VAL CG1 C 21.9 0.2 2 258 25 25 VAL CG2 C 22.3 0.2 2 259 25 25 VAL N N 123.8 0.2 1 260 26 26 ILE H H 9.04 0.02 1 261 26 26 ILE HA H 4.66 0.02 1 262 26 26 ILE HB H 2.25 0.02 1 263 26 26 ILE HD1 H 0.89 0.02 1 264 26 26 ILE HG12 H 0.9 0.02 2 265 26 26 ILE HG13 H 0.65 0.02 2 266 26 26 ILE HG2 H 0.94 0.02 1 267 26 26 ILE C C 175.2 0.2 1 268 26 26 ILE CA C 61 0.2 1 269 26 26 ILE CB C 39.2 0.2 1 270 26 26 ILE CD1 C 14.9 0.2 1 271 26 26 ILE CG1 C 26.3 0.2 1 272 26 26 ILE CG2 C 18.6 0.2 1 273 26 26 ILE N N 120.9 0.2 1 274 27 27 GLY H H 7.62 0.02 1 275 27 27 GLY HA2 H 4.43 0.02 2 276 27 27 GLY HA3 H 4.12 0.02 2 277 27 27 GLY C C 170.8 0.2 1 278 27 27 GLY CA C 45.2 0.2 1 279 27 27 GLY N N 109.5 0.2 1 280 28 28 SER H H 8.09 0.02 1 281 28 28 SER HA H 5.41 0.02 1 282 28 28 SER HB2 H 3.76 0.02 2 283 28 28 SER HB3 H 3.59 0.02 2 284 28 28 SER C C 173.2 0.2 1 285 28 28 SER CA C 57.2 0.2 1 286 28 28 SER CB C 66.1 0.2 1 287 28 28 SER N N 112.5 0.2 1 288 29 29 LEU H H 8.97 0.02 1 289 29 29 LEU HA H 4.95 0.02 1 290 29 29 LEU HB2 H 1.6 0.02 2 291 29 29 LEU HB3 H 1.42 0.02 2 292 29 29 LEU HD1 H 0.69 0.02 2 293 29 29 LEU HD2 H 1.10 0.02 2 294 29 29 LEU HG H 1.43 0.02 1 295 29 29 LEU C C 176.2 0.2 1 296 29 29 LEU CA C 53 0.2 1 297 29 29 LEU CB C 46.8 0.2 1 298 29 29 LEU CD1 C 27.1 0.2 2 299 29 29 LEU CD2 C 23.9 0.2 2 300 29 29 LEU CG C 26.5 0.2 1 301 29 29 LEU N N 122.6 0.2 1 302 30 30 SER H H 8.57 0.02 1 303 30 30 SER HA H 4.57 0.02 1 304 30 30 SER HB2 H 3.96 0.02 2 305 30 30 SER HB3 H 3.89 0.02 2 306 30 30 SER C C 175.8 0.2 1 307 30 30 SER CA C 57.9 0.2 1 308 30 30 SER CB C 64.5 0.2 1 309 30 30 SER N N 116.3 0.2 1 310 31 31 GLY H H 8.46 0.02 1 311 31 31 GLY HA2 H 3.98 0.02 2 312 31 31 GLY HA3 H 3.68 0.02 2 313 31 31 GLY C C 173.9 0.2 1 314 31 31 GLY CA C 47.3 0.2 1 315 31 31 GLY N N 109.9 0.2 1 316 32 32 ASN H H 8.93 0.02 1 317 32 32 ASN HA H 4.38 0.02 1 318 32 32 ASN HB2 H 3.12 0.02 2 319 32 32 ASN HB3 H 3.07 0.02 2 320 32 32 ASN HD21 H 7.59 0.02 2 321 32 32 ASN HD22 H 6.9 0.02 2 322 32 32 ASN C C 174.7 0.2 1 323 32 32 ASN CA C 55.2 0.2 1 324 32 32 ASN CB C 37.8 0.2 1 325 32 32 ASN CG C 178.1 0.2 1 326 32 32 ASN N N 116.7 0.2 1 327 32 32 ASN ND2 N 112.8 0.2 1 328 33 33 THR H H 7.41 0.02 1 329 33 33 THR HA H 4.24 0.02 1 330 33 33 THR HB H 4.05 0.02 1 331 33 33 THR HG2 H 1.36 0.02 1 332 33 33 THR C C 173 0.2 1 333 33 33 THR CA C 64 0.2 1 334 33 33 THR CB C 70 0.2 1 335 33 33 THR CG2 C 22 0.2 1 336 33 33 THR N N 115.4 0.2 1 337 34 34 LYS H H 8.76 0.02 1 338 34 34 LYS HA H 5.16 0.02 1 339 34 34 LYS HB2 H 1.82 0.02 2 340 34 34 LYS HB3 H 1.82 0.02 2 341 34 34 LYS HD2 H 1.69 0.02 2 342 34 34 LYS HD3 H 1.69 0.02 2 343 34 34 LYS HE2 H 2.96 0.02 2 344 34 34 LYS HE3 H 2.96 0.02 2 345 34 34 LYS HG2 H 1.59 0.02 2 346 34 34 LYS HG3 H 1.41 0.02 2 347 34 34 LYS C C 176.6 0.2 1 348 34 34 LYS CA C 56.1 0.2 1 349 34 34 LYS CB C 33.4 0.2 1 350 34 34 LYS CD C 29.5 0.2 1 351 34 34 LYS CE C 42 0.2 1 352 34 34 LYS CG C 25.3 0.2 1 353 34 34 LYS N N 127.4 0.2 1 354 35 35 VAL H H 9.06 0.02 1 355 35 35 VAL HA H 4.84 0.02 1 356 35 35 VAL HB H 1.99 0.02 1 357 35 35 VAL HG1 H 0.82 0.02 2 358 35 35 VAL HG2 H 0.58 0.02 2 359 35 35 VAL C C 174.4 0.2 1 360 35 35 VAL CA C 58.5 0.2 1 361 35 35 VAL CB C 34.9 0.2 1 362 35 35 VAL CG1 C 23.1 0.2 2 363 35 35 VAL CG2 C 18.6 0.2 2 364 35 35 VAL N N 117.8 0.2 1 365 36 36 THR H H 9.28 0.02 1 366 36 36 THR HA H 4.63 0.02 1 367 36 36 THR HB H 3.97 0.02 1 368 36 36 THR HG2 H 1.11 0.02 1 369 36 36 THR C C 173.7 0.2 1 370 36 36 THR CA C 62.7 0.2 1 371 36 36 THR CB C 69.6 0.2 1 372 36 36 THR CG2 C 21.8 0.2 1 373 36 36 THR N N 120.1 0.2 1 374 37 37 ILE H H 9.07 0.02 1 375 37 37 ILE HA H 4.26 0.02 1 376 37 37 ILE HB H 1.33 0.02 1 377 37 37 ILE HD1 H -0.03 0.02 1 378 37 37 ILE HG12 H 1.28 0.02 2 379 37 37 ILE HG13 H 0.32 0.02 2 380 37 37 ILE HG2 H 0.81 0.02 1 381 37 37 ILE C C 176.3 0.2 1 382 37 37 ILE CA C 61.4 0.2 1 383 37 37 ILE CB C 40.1 0.2 1 384 37 37 ILE CD1 C 13.9 0.2 1 385 37 37 ILE CG1 C 28 0.2 1 386 37 37 ILE CG2 C 17.6 0.2 1 387 37 37 ILE N N 128.3 0.2 1 388 38 38 VAL H H 9.05 0.02 1 389 38 38 VAL HA H 4.73 0.02 1 390 38 38 VAL HB H 2.42 0.02 1 391 38 38 VAL HG1 H 0.93 0.02 2 392 38 38 VAL HG2 H 0.52 0.02 2 393 38 38 VAL C C 175.6 0.2 1 394 38 38 VAL CA C 60.3 0.2 1 395 38 38 VAL CB C 32.1 0.2 1 396 38 38 VAL CG1 C 22 0.2 2 397 38 38 VAL CG2 C 18.8 0.2 2 398 38 38 VAL N N 119.3 0.2 1 399 39 39 GLY H H 7.87 0.02 1 400 39 39 GLY HA2 H 4.27 0.02 2 401 39 39 GLY HA3 H 4.23 0.02 2 402 39 39 GLY C C 171.3 0.2 1 403 39 39 GLY CA C 45.6 0.2 1 404 39 39 GLY N N 109.6 0.2 1 405 40 40 GLU H H 8.78 0.02 1 406 40 40 GLU HA H 5.21 0.02 1 407 40 40 GLU HB2 H 2.26 0.02 2 408 40 40 GLU HB3 H 2.08 0.02 2 409 40 40 GLU HG2 H 2.31 0.02 2 410 40 40 GLU HG3 H 2.27 0.02 2 411 40 40 GLU C C 174.3 0.2 1 412 40 40 GLU CA C 55.7 0.2 1 413 40 40 GLU CB C 33 0.2 1 414 40 40 GLU CG C 34.9 0.2 1 415 40 40 GLU N N 119 0.2 1 416 41 41 GLU H H 8.84 0.02 1 417 41 41 GLU HA H 4.47 0.02 1 418 41 41 GLU HB2 H 2.04 0.02 2 419 41 41 GLU HB3 H 1.87 0.02 2 420 41 41 GLU HG2 H 2.21 0.02 2 421 41 41 GLU HG3 H 2.21 0.02 2 422 41 41 GLU C C 175 0.2 1 423 41 41 GLU CA C 56.2 0.2 1 424 41 41 GLU CB C 32.4 0.2 1 425 41 41 GLU CG C 35.8 0.2 1 426 41 41 GLU N N 124 0.2 1 427 42 42 GLY H H 8.98 0.02 1 428 42 42 GLY HA2 H 4.08 0.02 2 429 42 42 GLY HA3 H 3.73 0.02 2 430 42 42 GLY C C 174.8 0.2 1 431 42 42 GLY CA C 47.3 0.2 1 432 42 42 GLY N N 115.7 0.2 1 433 43 43 ALA H H 8.9 0.02 1 434 43 43 ALA HA H 4.36 0.02 1 435 43 43 ALA HB H 1.19 0.02 1 436 43 43 ALA C C 176 0.2 1 437 43 43 ALA CA C 51.7 0.2 1 438 43 43 ALA CB C 18.3 0.2 1 439 43 43 ALA N N 129.3 0.2 1 440 44 44 PHE H H 8.37 0.02 1 441 44 44 PHE HA H 4.99 0.02 1 442 44 44 PHE HB2 H 3.2 0.02 2 443 44 44 PHE HB3 H 3.08 0.02 2 444 44 44 PHE HD1 H 6.99 0.02 3 445 44 44 PHE HD2 H 6.99 0.02 3 446 44 44 PHE HE1 H 7.29 0.02 3 447 44 44 PHE HE2 H 7.29 0.02 3 448 44 44 PHE HZ H 7.11 0.02 1 449 44 44 PHE C C 175.6 0.2 1 450 44 44 PHE CA C 58 0.2 1 451 44 44 PHE CB C 43 0.2 1 452 44 44 PHE CD1 C 131.5 0.2 3 453 44 44 PHE CD2 C 131.5 0.2 3 454 44 44 PHE CE1 C 131.2 0.2 3 455 44 44 PHE CE2 C 131.2 0.2 3 456 44 44 PHE CZ C 129.5 0.2 1 457 44 44 PHE N N 117.8 0.2 1 458 45 45 TYR H H 9.47 0.02 1 459 45 45 TYR HA H 5.26 0.02 1 460 45 45 TYR HB2 H 3.06 0.02 2 461 45 45 TYR HB3 H 2.56 0.02 2 462 45 45 TYR HD1 H 7.08 0.02 3 463 45 45 TYR HD2 H 7.08 0.02 3 464 45 45 TYR HE1 H 6.86 0.02 3 465 45 45 TYR HE2 H 6.86 0.02 3 466 45 45 TYR C C 174.8 0.2 1 467 45 45 TYR CA C 57.2 0.2 1 468 45 45 TYR CB C 40.6 0.2 1 469 45 45 TYR CD1 C 132.8 0.2 3 470 45 45 TYR CD2 C 132.8 0.2 3 471 45 45 TYR CE1 C 118.3 0.2 3 472 45 45 TYR CE2 C 118.3 0.2 3 473 45 45 TYR N N 117.7 0.2 1 474 46 46 LYS H H 8.62 0.02 1 475 46 46 LYS HA H 4.33 0.02 1 476 46 46 LYS HB2 H 1.35 0.02 2 477 46 46 LYS HB3 H 1.24 0.02 2 478 46 46 LYS HD2 H 1.44 0.02 2 479 46 46 LYS HD3 H 1.22 0.02 2 480 46 46 LYS HE2 H 2.47 0.02 2 481 46 46 LYS HE3 H 2.18 0.02 2 482 46 46 LYS HG2 H 0.63 0.02 2 483 46 46 LYS HG3 H 0.42 0.02 2 484 46 46 LYS C C 175.6 0.2 1 485 46 46 LYS CA C 54.7 0.2 1 486 46 46 LYS CB C 34.4 0.2 1 487 46 46 LYS CD C 30.1 0.2 1 488 46 46 LYS CE C 41.7 0.2 1 489 46 46 LYS CG C 25.1 0.2 1 490 46 46 LYS N N 124.8 0.2 1 491 47 47 ILE H H 9.19 0.02 1 492 47 47 ILE HA H 5.67 0.02 1 493 47 47 ILE HB H 1.94 0.02 1 494 47 47 ILE HD1 H 0.75 0.02 1 495 47 47 ILE HG12 H 1.08 0.02 2 496 47 47 ILE HG13 H 0.63 0.02 2 497 47 47 ILE HG2 H 0.69 0.02 1 498 47 47 ILE C C 177.1 0.2 1 499 47 47 ILE CA C 58.4 0.2 1 500 47 47 ILE CB C 42.7 0.2 1 501 47 47 ILE CD1 C 15.5 0.2 1 502 47 47 ILE CG1 C 25.4 0.2 1 503 47 47 ILE CG2 C 18.3 0.2 1 504 47 47 ILE N N 120.2 0.2 1 505 48 48 GLU H H 7.82 0.02 1 506 48 48 GLU HA H 4.46 0.02 1 507 48 48 GLU HB2 H 2.08 0.02 2 508 48 48 GLU HB3 H 1.96 0.02 2 509 48 48 GLU HG2 H 2.34 0.02 2 510 48 48 GLU HG3 H 2.23 0.02 2 511 48 48 GLU C C 176.2 0.2 1 512 48 48 GLU CA C 56.7 0.2 1 513 48 48 GLU CB C 29.8 0.2 1 514 48 48 GLU CG C 35.8 0.2 1 515 48 48 GLU N N 120.3 0.2 1 516 49 49 TYR H H 8.15 0.02 1 517 49 49 TYR HA H 4.56 0.02 1 518 49 49 TYR HB2 H 2.64 0.02 2 519 49 49 TYR HB3 H 2.25 0.02 2 520 49 49 TYR HD1 H 7.02 0.02 3 521 49 49 TYR HD2 H 7.02 0.02 3 522 49 49 TYR HE1 H 6.73 0.02 3 523 49 49 TYR HE2 H 6.73 0.02 3 524 49 49 TYR C C 173.7 0.2 1 525 49 49 TYR CA C 58.7 0.2 1 526 49 49 TYR CB C 40.6 0.2 1 527 49 49 TYR CD1 C 133.1 0.2 3 528 49 49 TYR CD2 C 133.1 0.2 3 529 49 49 TYR CE1 C 118.3 0.2 3 530 49 49 TYR CE2 C 118.3 0.2 3 531 49 49 TYR N N 124.5 0.2 1 532 50 50 LYS H H 9.06 0.02 1 533 50 50 LYS HA H 3.56 0.02 1 534 50 50 LYS HB2 H 1.65 0.02 2 535 50 50 LYS HB3 H 1.19 0.02 2 536 50 50 LYS HD2 H 1.43 0.02 2 537 50 50 LYS HD3 H 1.43 0.02 2 538 50 50 LYS HE2 H 2.86 0.02 2 539 50 50 LYS HE3 H 2.86 0.02 2 540 50 50 LYS HG2 H 0.68 0.02 2 541 50 50 LYS HG3 H 0.32 0.02 2 542 50 50 LYS C C 176 0.2 1 543 50 50 LYS CA C 57.4 0.2 1 544 50 50 LYS CB C 30.5 0.2 1 545 50 50 LYS CD C 29.5 0.2 1 546 50 50 LYS CE C 42.3 0.2 1 547 50 50 LYS CG C 25 0.2 1 548 50 50 LYS N N 128.2 0.2 1 549 51 51 GLY H H 8.56 0.02 1 550 51 51 GLY HA2 H 4.08 0.02 2 551 51 51 GLY HA3 H 3.66 0.02 2 552 51 51 GLY C C 173.9 0.2 1 553 51 51 GLY CA C 45.6 0.2 1 554 51 51 GLY N N 106.9 0.2 1 555 52 52 SER H H 7.96 0.02 1 556 52 52 SER HA H 4.54 0.02 1 557 52 52 SER HB2 H 3.91 0.02 2 558 52 52 SER HB3 H 3.85 0.02 2 559 52 52 SER C C 175.2 0.2 1 560 52 52 SER CA C 54.9 0.2 1 561 52 52 SER CB C 63.3 0.2 1 562 52 52 SER N N 117.1 0.2 1 563 53 53 HIS H H 8.77 0.02 1 564 53 53 HIS HA H 5.81 0.02 1 565 53 53 HIS HB2 H 2.96 0.02 2 566 53 53 HIS HB3 H 2.96 0.02 2 567 53 53 HIS HD2 H 6.67 0.02 1 568 53 53 HIS HE1 H 8.54 0.02 1 569 53 53 HIS C C 173.1 0.2 1 570 53 53 HIS CA C 54.8 0.2 1 571 53 53 HIS CB C 32.3 0.2 1 572 53 53 HIS CD2 C 118.6 0.2 1 573 53 53 HIS CE1 C 137.5 0.2 1 574 53 53 HIS N N 119.6 0.2 1 575 53 53 HIS ND1 N 177.5 0.2 1 576 53 53 HIS NE2 N 186.2 0.2 1 577 54 54 GLY H H 8.3 0.02 1 578 54 54 GLY HA2 H 4.39 0.02 2 579 54 54 GLY HA3 H 3.36 0.02 2 580 54 54 GLY C C 175.7 0.2 1 581 54 54 GLY CA C 44.2 0.2 1 582 54 54 GLY N N 106.4 0.2 1 583 55 55 TYR H H 9.19 0.02 1 584 55 55 TYR HA H 5.88 0.02 1 585 55 55 TYR HB2 H 2.49 0.02 2 586 55 55 TYR HB3 H 2.31 0.02 2 587 55 55 TYR HD1 H 6.62 0.02 3 588 55 55 TYR HD2 H 6.62 0.02 3 589 55 55 TYR HE1 H 6.68 0.02 3 590 55 55 TYR HE2 H 6.68 0.02 3 591 55 55 TYR C C 176.1 0.2 1 592 55 55 TYR CA C 57.3 0.2 1 593 55 55 TYR CB C 41.2 0.2 1 594 55 55 TYR CD1 C 132.7 0.2 3 595 55 55 TYR CD2 C 132.7 0.2 3 596 55 55 TYR CE1 C 117.7 0.2 3 597 55 55 TYR CE2 C 117.7 0.2 3 598 55 55 TYR N N 118.3 0.2 1 599 56 56 VAL H H 9.09 0.02 1 600 56 56 VAL HA H 5.24 0.02 1 601 56 56 VAL HB H 2.21 0.02 1 602 56 56 VAL HG1 H 0.98 0.02 2 603 56 56 VAL HG2 H 0.96 0.02 2 604 56 56 VAL C C 174.7 0.2 1 605 56 56 VAL CA C 58 0.2 1 606 56 56 VAL CB C 36.1 0.2 1 607 56 56 VAL CG1 C 23.7 0.2 2 608 56 56 VAL CG2 C 19.6 0.2 2 609 56 56 VAL N N 112.7 0.2 1 610 57 57 ALA H H 9.17 0.02 1 611 57 57 ALA HA H 3.71 0.02 1 612 57 57 ALA HB H 1.41 0.02 1 613 57 57 ALA C C 177.7 0.2 1 614 57 57 ALA CA C 53.4 0.2 1 615 57 57 ALA CB C 18.6 0.2 1 616 57 57 ALA N N 128.9 0.2 1 617 58 58 LYS H H 8.03 0.02 1 618 58 58 LYS HA H 3.74 0.02 1 619 58 58 LYS HB2 H 1.3 0.02 2 620 58 58 LYS HB3 H 1.2 0.02 2 621 58 58 LYS HD2 H 1.13 0.02 2 622 58 58 LYS HD3 H 1.13 0.02 2 623 58 58 LYS HE2 H 2.55 0.02 2 624 58 58 LYS HE3 H 2.37 0.02 2 625 58 58 LYS HG2 H 0.51 0.02 2 626 58 58 LYS HG3 H -0.41 0.02 2 627 58 58 LYS C C 178.9 0.2 1 628 58 58 LYS CA C 59.5 0.2 1 629 58 58 LYS CB C 33.4 0.2 1 630 58 58 LYS CD C 30.3 0.2 1 631 58 58 LYS CE C 41.7 0.2 1 632 58 58 LYS CG C 24.3 0.2 1 633 58 58 LYS N N 120.9 0.2 1 634 59 59 GLU H H 8.47 0.02 1 635 59 59 GLU HA H 4 0.02 1 636 59 59 GLU HB2 H 1.79 0.02 2 637 59 59 GLU HB3 H 1.47 0.02 2 638 59 59 GLU HG2 H 1.53 0.02 2 639 59 59 GLU HG3 H 1.46 0.02 2 640 59 59 GLU C C 176.3 0.2 1 641 59 59 GLU CA C 57.8 0.2 1 642 59 59 GLU CB C 28.7 0.2 1 643 59 59 GLU CG C 34 0.2 1 644 59 59 GLU N N 113.9 0.2 1 645 60 60 TYR H H 7.19 0.02 1 646 60 60 TYR HA H 4.88 0.02 1 647 60 60 TYR HB2 H 3.6 0.02 2 648 60 60 TYR HB3 H 2.57 0.02 2 649 60 60 TYR HD1 H 7.21 0.02 3 650 60 60 TYR HD2 H 7.21 0.02 3 651 60 60 TYR HE1 H 6.87 0.02 3 652 60 60 TYR HE2 H 6.87 0.02 3 653 60 60 TYR C C 172.8 0.2 1 654 60 60 TYR CA C 57.6 0.2 1 655 60 60 TYR CB C 39.7 0.2 1 656 60 60 TYR CD1 C 133.2 0.2 3 657 60 60 TYR CD2 C 133.2 0.2 3 658 60 60 TYR CE1 C 118.4 0.2 3 659 60 60 TYR CE2 C 118.4 0.2 3 660 60 60 TYR N N 116.8 0.2 1 661 61 61 ILE H H 7.65 0.02 1 662 61 61 ILE HA H 4.89 0.02 1 663 61 61 ILE HB H 2.3 0.02 1 664 61 61 ILE HD1 H 0.66 0.02 1 665 61 61 ILE HG12 H 1.93 0.02 2 666 61 61 ILE HG13 H 1.18 0.02 2 667 61 61 ILE HG2 H 0.69 0.02 1 668 61 61 ILE C C 174.8 0.2 1 669 61 61 ILE CA C 57.6 0.2 1 670 61 61 ILE CB C 37.1 0.2 1 671 61 61 ILE CD1 C 10.2 0.2 1 672 61 61 ILE CG1 C 27.1 0.2 1 673 61 61 ILE CG2 C 18.2 0.2 1 674 61 61 ILE N N 120.4 0.2 1 675 62 62 LYS H H 9.32 0.02 1 676 62 62 LYS HA H 4.98 0.02 1 677 62 62 LYS HB2 H 1.92 0.02 2 678 62 62 LYS HB3 H 1.75 0.02 2 679 62 62 LYS HD2 H 1.62 0.02 2 680 62 62 LYS HD3 H 1.53 0.02 2 681 62 62 LYS HE2 H 2.92 0.02 2 682 62 62 LYS HG2 H 1.29 0.02 2 683 62 62 LYS HG3 H 1.22 0.02 2 684 62 62 LYS C C 174.3 0.2 1 685 62 62 LYS CA C 53.4 0.2 1 686 62 62 LYS CB C 36.2 0.2 1 687 62 62 LYS CD C 29.4 0.2 1 688 62 62 LYS CE C 42.4 0.2 1 689 62 62 LYS CG C 24.7 0.2 1 690 62 62 LYS N N 125.8 0.2 1 691 63 63 ASP H H 8.66 0.02 1 692 63 63 ASP HA H 4.24 0.02 1 693 63 63 ASP HB2 H 2.87 0.02 2 694 63 63 ASP HB3 H 2.59 0.02 2 695 63 63 ASP C C 174.3 0.2 1 696 63 63 ASP CA C 54.6 0.2 1 697 63 63 ASP CB C 38.9 0.2 1 698 63 63 ASP N N 118.5 0.2 1 699 64 64 ILE H H 7.98 0.02 1 700 64 64 ILE HA H 4.74 0.02 1 701 64 64 ILE HB H 1.7 0.02 1 702 64 64 ILE HD1 H 0.66 0.02 1 703 64 64 ILE HG12 H 1.36 0.02 2 704 64 64 ILE HG13 H 0.9 0.02 2 705 64 64 ILE HG2 H 0.7 0.02 1 706 64 64 ILE C C 177.7 0.2 1 707 64 64 ILE CA C 61.1 0.2 1 708 64 64 ILE CB C 37.3 0.2 1 709 64 64 ILE CD1 C 13.5 0.2 1 710 64 64 ILE CG1 C 28.9 0.2 1 711 64 64 ILE CG2 C 18 0.2 1 712 64 64 ILE N N 118.5 0.2 1 713 65 65 LYS H H 8.87 0.02 1 714 65 65 LYS HA H 4.62 0.02 1 715 65 65 LYS HB2 H 1.79 0.02 2 716 65 65 LYS HB3 H 1.67 0.02 2 717 65 65 LYS HD2 H 1.63 0.02 2 718 65 65 LYS HD3 H 1.63 0.02 2 719 65 65 LYS HE2 H 2.93 0.02 2 720 65 65 LYS HE3 H 2.93 0.02 2 721 65 65 LYS HG2 H 1.35 0.02 2 722 65 65 LYS HG3 H 1.35 0.02 2 723 65 65 LYS C C 175 0.2 1 724 65 65 LYS CA C 55.1 0.2 1 725 65 65 LYS CB C 35.7 0.2 1 726 65 65 LYS CD C 29.2 0.2 1 727 65 65 LYS CE C 42.3 0.2 1 728 65 65 LYS CG C 24.2 0.2 1 729 65 65 LYS N N 127.8 0.2 1 730 66 66 ASP H H 8.45 0.02 1 731 66 66 ASP HA H 4.85 0.02 1 732 66 66 ASP HB2 H 2.67 0.02 2 733 66 66 ASP HB3 H 2.53 0.02 2 734 66 66 ASP C C 176.2 0.2 1 735 66 66 ASP CA C 54.4 0.2 1 736 66 66 ASP CB C 41.3 0.2 1 737 66 66 ASP N N 121.5 0.2 1 738 67 67 GLU H H 8.52 0.02 1 739 67 67 GLU HA H 4.36 0.02 1 740 67 67 GLU HB2 H 2 0.02 2 741 67 67 GLU HB3 H 1.87 0.02 2 742 67 67 GLU HG2 H 2.26 0.02 2 743 67 67 GLU HG3 H 2.21 0.02 2 744 67 67 GLU C C 175.9 0.2 1 745 67 67 GLU CA C 56.4 0.2 1 746 67 67 GLU CB C 30.5 0.2 1 747 67 67 GLU CG C 35.3 0.2 1 748 67 67 GLU N N 122.7 0.2 1 749 68 68 VAL H H 8.32 0.02 1 750 68 68 VAL HA H 4.04 0.02 1 751 68 68 VAL HB H 2.04 0.02 1 752 68 68 VAL HG1 H 0.91 0.02 2 753 68 68 VAL HG2 H 0.91 0.02 2 754 68 68 VAL C C 176.2 0.2 1 755 68 68 VAL CA C 62.7 0.2 1 756 68 68 VAL CB C 32.5 0.2 1 757 68 68 VAL CG1 C 21.3 0.2 2 758 68 68 VAL CG2 C 21.1 0.2 2 759 68 68 VAL N N 122.4 0.2 1 760 69 69 LEU H H 8.25 0.02 1 761 69 69 LEU HA H 4.29 0.02 1 762 69 69 LEU HB2 H 1.58 0.02 2 763 69 69 LEU HB3 H 1.47 0.02 2 764 69 69 LEU HD1 H 0.88 0.02 2 765 69 69 LEU HD2 H 0.81 0.02 2 766 69 69 LEU HG H 1.53 0.02 1 767 69 69 LEU C C 177.2 0.2 1 768 69 69 LEU CA C 55.2 0.2 1 769 69 69 LEU CB C 42.5 0.2 1 770 69 69 LEU CD1 C 25 0.2 2 771 69 69 LEU CD2 C 23.6 0.2 2 772 69 69 LEU CG C 27 0.2 1 773 69 69 LEU N N 125.7 0.2 1 774 70 70 GLU H H 8.24 0.02 1 775 70 70 GLU HA H 4.19 0.02 1 776 70 70 GLU HB2 H 1.88 0.02 2 777 70 70 GLU HB3 H 1.88 0.02 2 778 70 70 GLU HG2 H 2.21 0.02 2 779 70 70 GLU HG3 H 2.21 0.02 2 780 70 70 GLU C C 176.2 0.2 1 781 70 70 GLU CA C 56.4 0.2 1 782 70 70 GLU CB C 30.2 0.2 1 783 70 70 GLU CG C 35.5 0.2 1 784 70 70 GLU N N 121.1 0.2 1 785 71 71 HIS H H 8.47 0.02 1 786 71 71 HIS HA H 4.62 0.02 1 787 71 71 HIS HB2 H 3.08 0.02 2 788 71 71 HIS HB3 H 3.08 0.02 2 789 71 71 HIS C C 174.4 0.2 1 790 71 71 HIS CA C 55.3 0.2 1 791 71 71 HIS CB C 29 0.2 1 792 71 71 HIS N N 119 0.2 1 793 72 72 HIS H H 8.54 0.02 1 794 72 72 HIS HA H 4.65 0.02 1 795 72 72 HIS HB2 H 3.19 0.02 2 796 72 72 HIS HB3 H 3.13 0.02 2 797 72 72 HIS C C 174.2 0.2 1 798 72 72 HIS CA C 55.4 0.2 1 799 72 72 HIS CB C 29.1 0.2 1 800 72 72 HIS N N 118.8 0.2 1 801 73 73 HIS H H 8.63 0.02 1 802 73 73 HIS HA H 4.68 0.02 1 803 73 73 HIS HB2 H 3.18 0.02 2 804 73 73 HIS HB3 H 3.18 0.02 2 805 73 73 HIS C C 174.2 0.2 1 806 73 73 HIS CA C 55.4 0.2 1 807 73 73 HIS CB C 29.2 0.2 1 808 73 73 HIS N N 119.5 0.2 1 809 74 74 HIS H H 8.68 0.02 1 810 74 74 HIS HA H 4.69 0.02 1 811 74 74 HIS HB2 H 3.18 0.02 2 812 74 74 HIS HB3 H 3.18 0.02 2 813 74 74 HIS C C 174 0.2 1 814 74 74 HIS CA C 55.4 0.2 1 815 74 74 HIS CB C 29.3 0.2 1 816 74 74 HIS N N 120.3 0.2 1 817 75 75 HIS H H 8.58 0.02 1 818 75 75 HIS HA H 4.66 0.02 1 819 75 75 HIS HB2 H 3.24 0.02 2 820 75 75 HIS HB3 H 3.24 0.02 2 821 75 75 HIS C C 173.5 0.2 1 822 75 75 HIS CA C 55.5 0.2 1 823 75 75 HIS CB C 29.5 0.2 1 824 75 75 HIS N N 120.6 0.2 1 825 76 76 HIS H H 8.4 0.02 1 826 76 76 HIS CA C 57.2 0.2 1 827 76 76 HIS CB C 29.7 0.2 1 828 76 76 HIS N N 125.6 0.2 1 stop_ save_ save_Nnoesy.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 NH 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 104.971 5.386 7.697 7597001 104.984 2.334 7.696 9625801 104.993 4.317 7.698 19082930 104.998 8.949 7.698 44041772 105.000 3.270 7.698 50384204 105.000 6.627 7.700 12175888 105.003 2.074 7.698 65390880 105.003 7.693 7.697 1262947072 105.005 3.754 7.698 34940868 105.007 2.494 7.696 7006500 105.008 8.580 7.701 5976296 105.011 4.018 7.697 29961064 105.011 3.949 7.701 37408624 105.024 1.783 7.697 20704688 105.785 -0.031 8.385 6520033 105.822 5.504 8.383 47287988 105.833 0.574 8.384 25163732 105.838 4.189 8.383 28152678 105.839 9.049 8.384 22967680 105.841 4.597 8.384 14236318 105.847 8.909 8.384 5061793 105.848 3.282 8.382 19278092 105.856 1.183 8.384 12774474 105.871 0.693 8.387 6897676 105.872 1.304 8.382 3482904 106.353 2.244 8.290 7094392 106.386 1.077 8.293 23551980 106.386 9.185 8.293 31356372 106.390 8.293 8.292 799313088 106.391 3.360 8.293 33338962 106.393 5.811 8.293 81912568 106.394 0.649 8.294 14687155 106.397 2.950 8.293 46440784 106.404 4.378 8.293 23267272 106.414 0.238 8.293 7941916 106.416 2.631 8.294 6743552 106.925 0.675 8.553 5223471 106.931 1.651 8.550 33458122 106.934 4.076 8.551 54088316 106.935 8.551 8.550 1208308864 106.935 3.585 8.551 65591756 106.938 1.193 8.550 28220172 106.938 3.654 8.550 103020656 106.941 9.051 8.551 32870194 106.942 7.960 8.552 39876152 109.500 5.398 7.613 6961898 109.513 2.239 7.612 7272464 109.521 4.418 7.615 32489010 109.523 4.122 7.614 37829460 109.524 1.036 7.615 237293648 109.524 9.040 7.615 121177496 109.525 0.894 7.616 38960236 109.526 0.259 7.613 14167667 109.528 4.652 7.614 20701526 109.530 0.654 7.612 16771051 109.543 4.255 7.614 22700930 109.547 8.453 7.617 23616884 109.589 2.411 7.863 4730930 109.593 4.258 7.866 50826252 109.597 8.615 7.868 18245056 109.597 0.806 7.867 79477616 109.598 4.731 7.866 18910330 109.598 1.351 7.867 26881690 109.598 9.043 7.868 94739968 109.602 0.517 7.868 20711276 109.610 1.231 7.867 10522684 109.868 3.975 8.448 134750000 109.869 3.683 8.447 50496976 109.869 4.562 8.447 117966168 109.870 4.823 8.447 19146920 109.870 0.788 8.447 6816735 109.874 0.555 8.447 18746454 109.874 0.952 8.447 10150349 112.236 7.001 7.738 291214240 112.237 7.733 7.006 264205040 112.244 2.305 7.736 10750917 112.245 2.883 7.736 23703600 112.250 2.881 7.007 9199685 112.256 1.746 7.735 6062480 112.462 1.053 8.087 9796882 112.465 0.275 8.084 11372264 112.473 4.119 8.085 71526576 112.473 5.411 8.089 30966410 112.474 4.419 8.086 67553536 112.481 3.590 8.085 19341874 112.483 3.764 8.085 21459888 112.486 6.727 8.090 6852236 112.654 6.613 9.093 5138614 112.657 9.455 9.090 24635906 112.658 0.689 9.092 15218951 112.661 2.502 9.090 23372728 112.665 5.243 9.092 32540718 112.666 6.997 9.091 13336778 112.666 0.963 9.092 99671864 112.667 5.877 9.092 121968312 112.668 3.067 9.092 18075886 112.682 2.214 9.092 11850332 112.698 4.317 9.092 8584586 112.718 3.088 6.899 6637454 112.749 7.589 6.899 395266240 112.750 6.894 7.585 506769056 112.768 3.089 7.584 22575896 112.878 2.858 7.260 35124348 112.881 7.194 7.265 210522944 112.881 7.257 7.193 160129984 112.890 2.859 7.186 9377254 112.894 2.441 7.259 16173609 112.900 1.016 7.260 12423515 112.916 1.024 7.188 10784985 113.112 2.306 7.291 6888555 113.119 3.983 7.290 12411919 113.123 4.607 7.291 30233252 113.132 0.790 7.289 26263952 113.132 5.156 7.290 118986008 113.134 8.941 7.289 4443161 113.135 2.871 7.287 6642340 113.135 0.964 7.291 34633988 113.138 9.429 7.289 8206527 113.138 3.686 7.290 11467174 113.138 0.554 7.290 47486756 113.148 8.599 7.297 3492045 113.149 2.134 7.289 9306070 113.437 4.066 8.027 15078464 113.438 9.159 8.027 36590008 113.443 3.331 8.027 20399906 113.446 3.872 8.027 60853868 113.448 4.576 8.027 44886252 113.448 7.250 8.028 66335624 113.479 1.509 8.027 7553295 113.840 -0.421 8.463 5180432 113.851 1.497 8.925 11853621 113.870 8.022 8.460 29424644 113.871 1.859 8.925 21980550 113.875 5.503 8.926 13571789 113.885 5.112 8.925 72786184 113.885 4.751 8.927 4816646 113.885 4.849 8.928 6508762 113.885 0.699 8.926 6056936 113.886 1.325 8.927 15733501 113.901 3.729 8.459 17269552 113.902 4.186 8.927 7766276 113.903 1.181 8.925 19141496 113.903 1.215 8.459 40854848 113.904 1.532 8.457 52245016 113.904 1.410 8.459 58362984 113.905 1.473 8.460 98548120 113.907 1.783 8.459 57370252 113.910 3.999 8.459 53740672 113.911 7.185 8.461 39745044 113.975 0.617 7.329 24414520 113.984 3.754 7.328 8857023 113.989 2.681 7.329 139379376 113.989 4.562 7.329 38488340 113.989 4.026 7.329 4978263 113.992 7.320 7.329 1690532352 113.996 3.329 7.329 47085164 114.000 3.892 7.329 21127146 114.013 9.161 7.323 4080126 114.128 4.076 7.623 6636104 114.146 1.656 7.623 6556065 114.165 3.120 7.624 16757725 114.165 3.211 7.622 12792533 114.165 1.459 7.626 8590680 115.261 3.845 7.551 32460982 115.265 4.638 7.551 44247892 115.266 8.603 7.551 50409440 115.268 3.966 7.551 35065000 115.269 0.554 7.551 55325300 115.270 8.371 7.552 28963028 115.276 2.134 7.552 41892712 115.283 4.424 7.551 19077362 115.284 0.784 7.551 17702274 115.364 3.090 7.410 10176174 115.374 8.929 7.408 26921114 115.384 1.362 7.408 19743954 115.384 2.252 7.408 79440856 115.387 4.374 7.408 25181354 115.387 4.040 7.408 61250140 115.389 0.847 7.407 14088412 115.393 8.781 7.407 14942841 115.394 4.237 7.407 33212934 115.395 0.976 7.408 33969652 115.403 3.686 7.408 9365104 115.695 2.231 8.972 22884562 115.699 4.079 8.972 62498944 115.701 4.461 8.972 187841136 115.702 3.728 8.972 113101416 115.723 1.867 8.970 10425118 115.734 2.037 8.973 10149385 115.877 0.787 8.601 13818932 115.888 0.553 8.601 22137324 115.892 2.136 8.600 45537476 115.900 3.959 8.599 37470460 115.900 3.901 8.599 27300218 115.901 4.607 8.601 109049552 115.901 8.600 8.601 843723136 115.903 4.430 8.601 27915830 115.906 7.552 8.601 48221352 116.208 3.835 8.368 28889006 116.210 4.810 8.367 42794912 116.211 3.977 8.369 40113980 116.212 3.567 8.370 20761734 116.213 4.638 8.369 24384020 116.214 7.552 8.369 26558716 116.217 0.787 8.370 7566686 116.218 3.654 8.369 13385051 116.223 0.554 8.369 20164194 116.279 1.091 8.564 24383276 116.281 1.601 8.565 12121014 116.287 4.942 8.565 181991984 116.288 1.412 8.565 42468804 116.289 3.890 8.565 54154272 116.289 3.965 8.565 29738218 116.289 4.563 8.565 37961872 116.289 1.356 8.565 23650326 116.677 0.849 8.927 24651882 116.680 3.980 8.927 47636000 116.681 2.252 8.927 33490668 116.684 4.374 8.927 141246272 116.685 7.277 8.930 6152980 116.686 3.684 8.927 105591920 116.691 3.093 8.927 19477234 116.695 0.970 8.928 27246824 116.702 7.406 8.927 31344004 116.703 0.558 8.924 6079944 116.731 5.161 8.926 6881706 116.770 3.742 7.186 11541517 116.774 1.178 7.184 7151099 116.780 2.566 7.187 77168536 116.781 1.448 7.186 35973556 116.781 4.875 7.187 40796300 116.781 3.999 7.187 15446556 116.784 0.939 7.186 16298832 116.785 0.666 7.186 6450023 116.787 1.932 7.187 11138847 116.789 3.604 7.186 26248464 116.790 7.648 7.187 92346880 116.793 8.467 7.188 36011452 116.794 1.786 7.184 9929660 116.794 1.532 7.185 16807098 116.798 2.301 7.188 7968254 117.047 2.245 7.951 4290790 117.068 4.539 7.952 35915932 117.073 8.769 7.960 10218804 117.074 4.077 7.953 18834312 117.074 8.160 7.956 20419604 117.077 8.557 7.957 49663208 117.077 3.567 7.953 5491522 117.078 3.892 7.955 50056060 117.092 1.194 7.953 7271710 117.097 3.658 7.954 18696624 117.577 1.179 9.471 4609462 117.597 -0.425 9.458 4544831 117.638 8.030 9.469 12826669 117.660 3.717 9.468 14287185 117.661 4.988 9.468 115710536 117.661 6.991 9.468 10852110 117.663 2.543 9.467 62022944 117.665 3.063 9.468 55028672 117.666 9.075 9.465 32645602 117.666 7.064 9.469 18114950 117.666 3.187 9.466 14574756 117.668 0.957 9.468 22437482 117.669 0.511 9.467 11233081 117.673 5.248 9.469 28178900 117.674 6.639 9.468 3350550 117.690 2.288 9.465 3663420 117.720 1.983 9.057 8009234 117.737 1.592 9.056 15834434 117.743 5.901 9.459 3934260 117.750 8.389 9.058 33491886 117.753 0.574 9.057 98351112 117.758 1.823 9.057 28214990 117.760 5.153 9.057 198717664 117.764 4.867 9.058 41744924 117.764 0.813 9.058 37965644 117.764 1.409 9.057 19670926 117.777 0.963 9.061 10611185 117.792 3.064 8.359 15663536 117.802 1.186 8.359 20175122 117.804 3.191 8.359 54061120 117.807 8.888 8.360 39951308 117.807 4.359 8.358 22054510 117.809 4.992 8.356 20110408 117.810 6.992 8.360 42010032 117.812 0.621 8.359 9916129 117.812 2.543 8.359 11149791 117.845 4.080 8.354 6804760 117.964 3.190 7.249 15060885 117.966 4.582 7.251 25921838 117.966 8.028 7.251 72585720 117.970 3.330 7.249 26887900 117.971 3.756 7.250 45651056 117.971 8.576 7.254 5819441 117.973 3.938 7.249 46718524 117.974 4.320 7.250 40732556 117.986 4.071 7.251 15145671 118.048 3.879 9.165 21982310 118.052 2.059 7.243 3471845 118.053 4.559 9.164 139141120 118.055 1.510 9.164 53588032 118.063 8.024 9.164 38685148 118.064 4.068 9.164 27137850 118.067 7.284 9.164 14935374 118.073 7.113 9.162 10677211 118.097 9.160 9.165 843317760 118.326 5.882 9.175 14004666 118.341 3.360 9.179 46555292 118.347 0.238 9.179 47195524 118.347 2.490 9.177 12556408 118.348 6.619 9.179 31405342 118.354 2.305 9.178 37773932 118.354 9.429 9.179 39143088 118.355 4.379 9.179 44609676 118.355 4.318 9.180 14065566 118.387 0.965 9.178 6778948 118.416 1.790 9.177 4941543 118.429 1.238 8.656 6578985 118.432 2.866 8.657 7452702 118.491 2.868 7.968 8330048 118.495 4.971 8.660 49310268 118.499 4.967 7.969 6337539 118.499 4.239 8.659 55501272 118.502 1.746 8.659 18755482 118.505 1.915 8.659 34884064 118.509 1.362 7.968 50787012 118.516 4.729 7.968 24059650 118.517 4.237 7.968 52924272 118.518 0.897 7.968 32106400 118.519 1.700 7.968 75059048 118.520 2.587 8.661 12324305 118.524 0.690 7.967 24477118 118.527 8.663 7.969 27707938 118.538 8.860 7.971 7338158 118.561 2.585 7.963 5780568 118.572 7.967 8.661 6460239 118.769 3.101 8.530 20470710 118.785 4.640 8.532 63764516 118.942 2.277 8.769 37545276 118.951 4.255 8.770 86677752 118.953 5.203 8.767 29709498 118.967 1.775 8.945 17703590 118.969 2.071 8.769 16106939 118.971 2.497 8.945 18857934 118.974 2.192 8.945 62609900 118.974 2.068 8.945 86614096 118.977 7.693 8.945 34664584 118.977 5.390 8.945 120184648 118.980 4.255 8.945 23927924 118.981 4.311 8.945 44109352 118.982 2.347 8.944 10343427 118.984 0.932 8.945 35283252 118.986 0.653 8.947 9951393 119.000 1.448 8.947 9227600 119.026 4.632 8.459 43106304 119.029 4.182 8.458 85533504 119.030 3.084 8.458 36923092 119.031 2.208 8.458 4369554 119.034 3.747 8.943 5939482 119.036 1.878 8.457 21573676 119.191 7.975 9.002 3376266 119.247 1.312 8.998 6746770 119.248 4.587 8.992 64701972 119.252 0.690 8.992 52802948 119.253 3.281 8.992 59676320 119.254 0.934 8.992 50157348 119.256 9.319 8.992 39756920 119.258 1.722 8.992 54226580 119.258 4.890 8.995 30904544 119.271 8.622 9.044 7793500 119.272 2.586 8.996 11485902 119.287 0.674 9.045 16868304 119.303 2.865 8.994 6655154 119.305 0.933 9.045 38741352 119.307 5.670 9.046 41957032 119.314 0.803 9.046 39120336 119.316 1.328 9.046 13201982 119.317 4.262 9.046 146014784 119.320 4.732 9.048 33410062 119.322 7.871 9.047 104366400 119.323 0.517 9.046 92396936 119.332 2.420 9.044 9847926 119.484 3.137 8.628 6871009 119.514 4.659 8.628 34312644 119.626 5.810 8.760 20071614 119.643 3.896 8.764 42134468 119.648 4.536 8.764 22639716 119.660 2.958 8.764 27131484 120.046 7.821 9.264 7914879 120.057 1.115 9.267 14107913 120.070 0.803 9.268 21125780 120.071 0.576 9.269 12121304 120.079 4.638 9.266 26271190 120.081 3.971 9.267 60543952 120.082 1.980 9.267 72504024 120.084 4.837 9.267 142160976 120.139 1.945 9.186 8154386 120.179 0.443 9.189 12009886 120.181 5.670 9.184 24295178 120.186 1.234 9.188 6597632 120.207 0.655 9.188 72029584 120.207 4.320 9.187 89245216 120.208 1.079 9.187 31344484 120.208 1.525 8.722 26311746 120.215 0.751 9.188 20407538 120.216 4.130 8.722 68164496 120.217 2.037 8.721 28015772 120.217 1.973 8.721 41710856 120.220 8.724 8.722 1160808320 120.224 8.294 9.190 25740164 120.227 5.873 9.187 11317093 120.230 2.304 8.722 23017782 120.231 4.617 8.720 26945046 120.252 0.935 7.815 13892991 120.255 1.094 7.815 17033982 120.256 0.698 7.816 20711348 120.257 3.966 7.815 15323438 120.259 2.334 7.815 35891552 120.262 4.257 7.815 5696362 120.262 0.522 7.814 10677684 120.262 4.453 7.814 20376030 120.263 5.670 7.815 104785216 120.263 2.059 7.816 24240834 120.265 9.268 7.814 9649155 120.266 1.939 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9.165 130110040 128.911 2.206 9.165 46325056 128.911 1.410 9.165 110534248 128.918 0.952 9.165 38987808 128.918 3.710 9.164 28811502 129.218 3.197 8.891 3296710 129.223 7.282 8.897 5413820 129.255 4.359 8.897 34644904 129.257 3.726 8.897 35858380 129.261 1.188 8.897 111093088 129.261 4.078 8.896 119094312 129.263 6.990 8.897 27388614 129.270 8.361 8.898 30753568 131.358 7.287 9.432 7078388 131.374 4.880 9.435 22849866 131.381 2.305 9.435 26724482 131.381 0.967 9.436 33962600 131.384 0.923 9.436 30214944 131.385 4.018 9.434 100983896 131.393 2.882 9.434 29837984 131.399 0.662 9.433 14329624 131.403 5.159 9.437 18254424 131.409 3.603 9.433 6510478 131.412 0.792 9.442 9038561 ; save_ save_Cnoesy_aliph.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Caliph 2 H H 3 H HC stop_ _Sample_label $NC_sample _Sample_conditions_label 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54.540 1.666 5.394 8847232 54.547 1.017 5.392 13618214 54.602 2.593 4.242 21025646 54.611 7.686 5.382 3996784 54.625 8.619 4.329 12452397 54.655 2.869 4.244 32775424 54.657 1.339 4.325 16256760 54.658 7.971 4.243 36875932 54.665 9.095 4.326 5524432 54.667 0.439 4.326 27977140 54.677 0.638 4.328 22482402 54.678 5.881 4.327 29187336 54.683 8.657 4.244 78230936 54.685 9.185 4.327 69288336 54.686 6.645 4.332 10996968 54.703 1.230 4.328 31779946 54.787 6.674 5.811 13994556 54.790 2.952 5.811 51754380 54.794 8.296 5.811 64257356 54.797 8.145 5.810 33862996 54.811 8.774 5.811 11795373 54.823 2.251 5.810 10527352 54.830 4.454 5.812 33941588 54.922 3.853 4.537 44810100 54.922 3.908 4.537 35794036 54.940 7.958 4.541 17709902 54.963 8.772 4.542 15397410 55.057 8.871 4.622 18174374 55.070 1.340 4.626 26854306 55.072 1.791 4.624 32817652 55.104 8.452 4.623 90551168 55.105 1.665 4.623 28984346 55.113 1.334 5.114 31388718 55.137 8.928 5.115 38466988 55.143 8.523 5.114 33444716 55.150 0.708 4.623 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5.154 25454918 56.128 2.038 4.469 27198668 56.166 4.905 5.156 51571800 56.306 1.874 4.470 30960162 56.316 8.715 4.612 14876911 56.319 8.974 4.470 82077744 56.358 0.930 4.611 5902883 56.368 2.202 4.191 16323970 56.381 2.307 4.613 27220934 56.389 1.966 4.613 20281692 56.389 2.043 4.611 29576830 56.393 8.840 4.468 15617123 56.394 8.524 4.615 92461552 56.412 1.342 4.615 6677038 56.414 1.868 4.364 32768170 56.419 1.887 4.186 41705668 56.420 4.093 4.621 9216756 56.424 2.211 4.362 22344840 56.426 1.995 4.364 31389246 56.428 8.247 4.185 19069114 56.429 8.313 4.363 92766856 56.432 8.459 4.187 28751526 56.496 0.921 4.363 5417824 56.496 2.234 4.460 56680524 56.499 1.514 4.615 7603312 56.533 8.515 4.367 20067794 56.651 5.813 4.458 31318988 56.668 8.147 4.457 80346528 56.675 7.820 4.459 14264195 56.679 6.674 4.456 17560030 56.699 2.068 4.462 55350932 56.699 1.971 4.462 30418830 56.854 3.877 4.572 42606208 56.879 9.164 4.572 72524280 56.882 3.334 4.572 28006076 56.884 7.310 4.570 32873392 56.949 7.103 4.574 9343123 57.013 1.433 5.416 3904724 57.075 4.888 5.416 35592960 57.106 1.033 5.416 5577698 57.150 0.275 5.414 32793000 57.165 8.972 5.414 77910264 57.169 3.593 5.414 35988076 57.170 8.085 5.417 15012518 57.174 3.765 5.414 33701804 57.181 2.279 5.261 8584927 57.185 9.463 5.261 10513945 57.195 3.059 5.259 28135302 57.196 8.615 5.257 57849952 57.199 7.556 4.640 14838344 57.200 8.847 5.261 5148836 57.204 7.079 5.258 51129768 57.224 8.370 4.644 8546115 57.227 3.835 4.646 41855960 57.234 0.968 5.880 10750117 57.239 8.453 5.415 16584255 57.242 3.976 4.645 41501464 57.261 6.626 5.882 12671226 57.281 2.553 5.257 11539549 57.286 0.812 5.265 3539276 57.299 9.185 5.881 28613268 57.299 9.091 5.881 69206976 57.299 2.312 5.880 13411271 57.299 0.657 5.881 6799412 57.311 2.494 5.880 24874418 57.341 0.673 3.561 39919524 57.347 8.553 3.561 20357710 57.347 1.199 3.563 22798712 57.357 4.324 5.880 29467710 57.362 1.450 4.086 20051652 57.375 9.058 3.562 62365788 57.381 1.653 3.561 51186720 57.384 0.326 3.561 15467424 57.395 8.557 4.086 159443552 57.399 2.033 4.089 7992849 57.402 1.703 4.085 33325984 57.402 1.784 4.085 41978988 57.407 1.432 3.557 7348486 57.412 1.012 4.085 10047716 57.430 1.907 4.896 7588912 57.490 0.672 4.888 62220100 57.494 2.300 4.887 10342484 57.517 0.961 4.889 8573250 57.582 8.983 4.896 3899167 57.586 9.307 4.889 52994632 57.588 7.658 4.883 15364059 57.590 6.637 4.316 3673514 57.600 4.010 4.880 39054740 57.601 0.660 4.317 7875536 57.613 2.510 4.319 14194311 57.623 7.697 4.321 6626128 57.626 2.346 4.317 23811006 57.627 2.562 4.875 12735659 57.650 2.070 4.317 35855268 57.650 2.197 4.318 58539808 57.664 8.951 4.320 26936726 57.665 2.894 4.879 5877236 57.671 0.902 4.317 50697732 57.673 7.202 4.879 40360556 57.683 3.606 4.877 19357558 57.700 3.976 4.843 26553550 57.747 7.192 4.004 11587947 57.802 9.120 4.832 4485306 57.833 8.470 4.003 29117008 57.843 1.785 4.002 63516396 57.853 1.475 4.003 72802296 57.899 8.560 4.568 22610124 57.930 8.366 4.998 8630474 57.938 -0.407 4.995 5600823 57.950 0.515 4.993 18506478 57.955 1.416 5.244 7706780 57.957 8.452 4.570 73994456 57.959 3.189 4.995 10849533 57.965 3.070 4.994 26492182 57.972 8.030 4.992 33303664 57.982 9.465 4.993 69048024 57.985 7.002 4.994 9400183 57.986 3.714 4.994 49671800 58.004 9.168 5.244 86054144 58.004 9.091 5.246 20565168 58.013 3.680 4.575 16433736 58.020 2.207 5.243 64740336 58.023 0.975 5.244 73143608 58.038 3.904 4.586 51117720 58.038 3.827 4.588 54442852 58.038 3.976 4.573 64130780 58.038 3.882 4.571 76437472 58.038 4.830 4.570 34823932 58.100 7.012 5.241 5282674 58.129 7.251 4.589 12674526 58.139 8.033 4.592 21694740 58.172 4.578 4.871 134614752 58.276 0.934 5.676 8330594 58.342 0.523 5.670 15871281 58.342 9.040 5.669 25303864 58.360 0.698 5.670 58507096 58.375 1.937 5.671 47171304 58.384 7.820 5.671 59569276 58.390 4.266 5.670 41242560 58.400 0.807 5.673 7860164 58.438 9.191 5.668 12510455 58.475 1.090 5.672 7995379 58.493 9.258 4.848 21606304 58.581 1.989 4.849 15425696 58.648 0.818 4.850 15665046 58.666 3.549 4.560 6206845 58.714 2.253 4.562 17207192 58.719 9.057 4.857 11573382 58.738 8.152 4.564 14361675 58.744 9.055 4.563 80821008 58.745 2.634 4.563 45296224 58.750 7.016 4.563 47897028 58.753 3.758 4.327 56672884 58.758 8.579 4.327 99160360 58.762 3.952 4.327 61569772 58.782 0.734 4.563 5252137 58.795 7.247 4.327 18947252 59.424 0.676 3.741 6214626 59.482 2.293 3.740 11975272 59.485 -0.412 3.740 28719222 59.487 1.285 3.742 39045652 59.492 7.078 3.742 44535124 59.493 6.873 3.742 38848920 59.499 0.513 3.739 11829912 59.505 1.935 3.741 6314767 59.510 8.026 3.742 27055916 59.534 1.197 3.741 30932036 59.542 8.471 3.740 6825344 59.592 -0.028 5.508 5176406 59.605 9.066 5.503 12570324 59.654 8.920 5.512 8727199 59.679 5.508 5.508 422085120 59.685 8.389 5.507 44864732 59.685 1.185 5.509 37005628 59.704 4.188 5.509 30064986 59.757 4.628 5.509 32673060 59.904 8.602 4.614 46010856 59.911 7.293 4.615 13390365 59.942 8.602 4.432 17143520 59.952 2.135 4.614 39507656 59.952 0.784 4.615 31834370 59.991 7.561 4.430 9031379 59.991 3.908 4.435 65350228 59.991 3.967 4.433 57070868 59.998 0.548 4.612 15971723 60.300 2.416 4.727 5048191 60.862 0.866 4.901 40400136 60.862 1.036 4.658 8684884 60.872 5.159 4.903 43095952 60.876 8.796 4.901 73327744 60.881 1.724 4.901 11581381 60.892 0.942 4.901 52925352 60.916 0.932 4.660 70678168 60.918 9.026 4.902 13379870 60.930 2.245 4.660 69153664 60.977 7.622 4.654 7617608 61.046 9.032 4.664 12273639 61.075 2.247 4.904 11401768 61.080 5.253 4.207 6741074 61.093 8.451 4.207 14925694 61.100 0.992 4.206 67900552 61.107 1.040 4.206 34257300 61.107 9.434 4.205 73241472 61.111 0.262 4.206 81896264 61.203 8.880 4.723 5813553 61.319 1.935 4.266 5193924 61.334 3.056 4.258 3721682 61.358 4.246 4.736 35810692 61.388 -0.026 4.261 4935410 61.418 1.306 4.264 29752040 61.419 0.700 4.264 47097764 61.422 9.045 4.264 94993880 61.429 0.811 4.264 34718076 61.448 5.672 4.263 40934540 61.453 0.318 4.262 25181718 61.473 0.534 4.259 10284874 61.572 7.870 4.258 8401158 62.699 8.331 4.035 18299912 62.713 3.976 4.634 11337514 62.716 9.287 4.628 11327412 62.718 1.132 4.634 55583416 62.722 1.308 4.633 9384808 62.729 9.066 4.634 81114592 62.732 5.510 4.633 33896608 62.794 8.253 4.036 89915480 62.799 0.906 4.036 64598412 62.804 2.042 4.037 27569592 62.818 4.360 4.047 11388707 63.264 7.563 3.896 5816979 63.273 8.771 3.911 21039844 63.292 8.772 3.851 13712504 63.299 7.957 3.912 15688739 63.299 7.961 3.850 12698185 63.299 4.541 3.848 37153020 63.299 4.537 3.914 35494648 63.304 4.640 3.974 53168656 63.318 7.559 3.966 11506364 63.329 8.374 3.975 21052320 63.371 8.372 3.832 13835758 63.371 4.639 3.833 47986060 63.391 7.559 3.835 12937914 63.454 8.602 3.904 16242506 63.470 4.428 3.962 47038624 63.473 8.604 3.960 15494891 63.486 4.437 3.904 54381928 63.564 8.554 4.259 22379958 63.591 0.647 4.254 5363848 63.597 5.390 4.257 53412172 63.600 1.453 4.257 12779099 63.600 1.673 4.257 4472464 63.622 1.025 4.257 81983472 63.623 2.031 4.258 18394968 63.633 9.038 4.257 87147872 63.669 7.618 4.253 10073088 63.722 8.035 3.834 15387132 63.731 8.030 3.897 14208797 63.865 4.592 3.895 31858732 63.865 4.596 3.831 39992548 64.022 1.819 4.242 10738646 64.038 4.059 4.241 90926440 64.041 1.363 4.241 67016840 64.046 7.404 4.242 24101596 64.048 8.755 4.241 116457152 64.244 7.270 4.064 7949600 64.254 8.040 4.067 6795162 64.255 7.634 4.066 6451767 64.280 7.115 4.067 12146381 64.294 1.514 4.065 52285608 64.301 4.538 4.066 64372496 64.301 9.163 4.066 17369934 64.307 3.141 4.067 16081489 64.470 1.359 3.883 6882064 64.499 8.454 3.961 16990176 64.500 9.321 4.013 8027278 64.511 8.454 3.885 17218024 64.514 1.376 3.958 6586033 64.536 0.977 4.015 84102944 64.537 2.262 4.018 16776788 64.553 0.661 4.016 57313496 64.554 9.430 4.017 91153752 64.556 8.035 3.876 7803870 64.560 8.562 3.881 26509366 64.561 4.882 4.017 27392284 64.567 4.566 3.963 48702068 64.569 8.791 4.013 15388498 64.583 4.567 3.877 86991464 64.595 9.170 3.872 12122397 64.600 3.757 3.333 13773433 64.613 7.313 3.873 10175204 64.617 4.571 3.333 22779248 64.645 7.306 3.333 19518112 64.725 8.574 3.953 39111772 64.728 3.334 3.874 166100128 64.739 3.876 3.333 159031696 64.769 7.699 3.953 14940618 64.795 3.757 3.950 133487952 64.796 8.959 3.757 3290536 64.796 8.577 3.752 13284026 64.800 7.328 3.951 7175869 64.800 7.328 3.753 7576632 64.806 2.075 3.950 19347564 64.820 4.325 3.952 49444224 64.821 1.781 3.947 5580314 64.832 4.321 3.755 48630024 64.837 7.257 3.752 20123664 64.837 3.322 3.948 12613667 64.838 3.955 3.753 152434528 64.841 3.319 3.756 21809170 64.845 7.697 3.755 16216432 64.851 7.252 3.947 16449257 64.857 2.078 3.754 10726892 65.015 8.950 3.948 3807594 65.515 3.963 3.668 26793028 65.592 9.121 3.676 18214914 65.598 4.572 3.668 18195420 65.600 4.821 3.673 66376996 65.607 4.574 3.569 13354509 65.610 4.822 3.566 59455612 65.614 8.380 3.672 10301179 65.617 8.381 3.565 9356046 65.625 9.122 3.566 26012172 65.644 3.559 3.664 574811136 66.079 4.852 3.766 15663807 66.096 8.967 3.763 10746077 66.131 4.111 3.771 16267859 66.139 5.419 3.762 46840496 66.148 8.975 3.590 24325072 66.150 5.415 3.590 42837296 66.154 8.087 3.763 12828461 66.172 3.594 3.765 267219312 66.179 3.765 3.588 283666592 66.185 8.091 3.587 8230348 68.490 8.032 4.534 3376278 68.526 9.164 4.538 11296850 68.532 1.516 4.538 89969856 68.532 4.065 4.539 55821672 69.499 2.077 3.967 11031299 69.548 4.628 3.967 13621798 69.559 0.937 3.960 5186328 69.566 1.959 3.968 28648144 69.591 1.116 3.968 74394400 69.593 9.268 3.968 36073968 69.658 7.812 3.966 7956294 70.000 1.097 4.046 5238690 70.016 0.821 4.048 5857952 70.050 0.988 4.047 31314806 70.055 8.762 4.048 16325084 70.067 1.370 4.047 69380360 70.072 2.254 4.047 15146176 70.075 7.407 4.049 34663464 70.082 4.231 4.046 64807992 72.202 1.411 4.192 9043555 72.245 1.673 4.189 7279502 72.257 8.926 4.193 7873120 72.277 2.934 4.193 7214644 72.292 4.191 4.192 685423872 72.293 5.509 4.192 41649332 72.294 1.183 4.192 79915968 72.301 1.600 4.189 8853336 72.313 8.392 4.193 43721288 ; save_ save_Cnoesy_arom.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Carom 2 H H 3 H HC stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 117.609 3.243 6.676 63125 117.686 2.038 6.679 160373 117.691 1.865 6.680 154813 117.693 0.449 6.675 113297 117.700 4.023 6.680 158713 117.713 1.230 6.678 370529 117.737 2.480 6.678 103982 117.742 0.617 6.678 292694 117.800 1.357 6.680 154708 117.923 2.239 6.683 110602 118.264 6.727 6.729 15232390 118.276 1.427 6.732 253593 118.280 1.094 6.730 430707 118.286 1.421 6.862 339930 118.287 0.899 6.731 256491 118.292 0.679 6.737 150948 118.292 0.278 6.730 238338 118.293 7.212 6.862 2243526 118.323 2.557 6.864 106679 118.343 0.925 6.861 144845 118.359 2.260 6.736 138837 118.388 3.739 6.869 244973 118.400 -0.416 6.873 94721 118.401 7.072 6.867 1853521 118.412 0.668 6.867 423791 118.421 2.295 6.869 583667 118.423 1.176 6.867 194878 118.447 -0.026 6.865 81457 118.550 2.955 6.672 146508 118.576 4.443 6.679 60066 118.592 2.231 6.675 99278 118.592 0.501 6.678 207245 118.626 5.810 6.670 88437 129.542 7.289 7.117 197309 129.688 1.511 7.121 126375 131.198 9.168 7.282 52390 131.232 1.407 7.287 57135 131.310 7.004 7.289 1147854 131.322 3.130 7.290 63226 131.423 7.288 6.999 1656952 131.471 1.186 6.999 67290 131.512 9.142 7.001 68089 131.529 2.492 6.996 89829 131.544 8.364 6.998 134112 131.545 8.909 7.000 109947 131.557 0.620 7.000 145072 131.562 3.081 7.000 232823 131.563 3.182 6.999 200609 131.589 3.705 6.997 70734 132.757 5.882 6.617 66555 132.757 0.620 6.617 147359 132.758 3.196 6.616 109705 132.766 3.073 6.615 123675 132.771 2.305 6.617 221771 132.772 9.185 6.615 143654 132.777 2.493 6.615 232104 132.798 1.233 6.615 58743 132.810 3.058 7.079 186994 132.812 -0.410 7.082 64255 132.818 4.022 6.611 62820 132.818 -0.030 7.076 83199 132.819 3.739 7.078 215613 132.821 4.337 6.611 52225 132.834 1.174 7.077 299764 132.834 1.952 7.081 99762 132.842 5.250 7.079 223538 132.842 9.475 7.078 70374 132.853 0.805 7.077 312496 132.854 6.879 7.078 1317192 132.860 2.282 7.076 376367 132.860 8.614 7.078 67579 132.863 2.553 7.076 364767 133.144 6.731 7.020 2259106 133.215 9.072 7.016 81519 133.236 2.563 7.211 391669 133.240 3.599 7.212 243746 133.242 0.793 7.210 193628 133.257 0.935 7.213 347952 133.272 1.413 7.212 426328 ; save_ save_4D_ccnoesy.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '4D CC NOESY' _Number_of_spectral_dimensions 4 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Caliph 2 C C 3 H HC 4 H HC stop_ _Sample_label $NC_sample_in_D2O _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 w4 Data Height 13.940 27.977 0.316 -0.025 164904 13.940 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