data_16647 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of SH3 domain from CPF_0587 (fragment 415-479) from Clostridium perfringens. Northeast Structural Genomics Consortium (NESG) Target CpR74A. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Maglaqui Melissa . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Nair R . . 7 Rost Burkhard . . 8 Acton Thomas B. . 9 Xiao Rong . . 10 Everett John K. . 11 Montelione Gaetano T. . 12 Kennedy Michael A. . stop_ _BMRB_accession_number 16647 _BMRB_flat_file_name bmr16647.str _Entry_type new _Submission_date 2009-12-22 _Accession_date 2009-12-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . 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' 482 '13C chemical shifts' 307 '15N chemical shifts' 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly/entity name' 2010-01-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of SH3 domain from CPF_0587 (fragment 415-479) from Clostridium perfringens. Northeast Structural Genomics Consortium (NESG) Target CpR74A.' _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 Maglaqui Melissa . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Nair R . . 7 Rost Burkhard . . 8 Acton Thomas B. . 9 Xiao Rong . . 10 Everett John K. . 11 Montelione Gaetano T. . 12 Kennedy Michael A. . stop_ _Journal_abbreviation . _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 domain' 'all beta' CPF_0587 CPE0606 EntD Pfam-B_178 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CPF_0587 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CPF_0587-SH3 $entity stop_ _System_molecular_weight 8300 _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 CPF_0587-SH3 _Molecular_mass 8300 _Mol_thiol_state 'not present' loop_ _Biological_function 'putative enterotoxin' ':wpossible N-acetylmuramoyl-L-alanine amidase activity' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MQGVVKVNSALNMRSGPGSN YGVIGTLRNNDKVEIIKEVD GWYEIRFNGKVGYASKSYIT IVNEGSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLY 4 VAL 5 VAL 6 LYS 7 VAL 8 ASN 9 SER 10 ALA 11 LEU 12 ASN 13 MET 14 ARG 15 SER 16 GLY 17 PRO 18 GLY 19 SER 20 ASN 21 TYR 22 GLY 23 VAL 24 ILE 25 GLY 26 THR 27 LEU 28 ARG 29 ASN 30 ASN 31 ASP 32 LYS 33 VAL 34 GLU 35 ILE 36 ILE 37 LYS 38 GLU 39 VAL 40 ASP 41 GLY 42 TRP 43 TYR 44 GLU 45 ILE 46 ARG 47 PHE 48 ASN 49 GLY 50 LYS 51 VAL 52 GLY 53 TYR 54 ALA 55 SER 56 LYS 57 SER 58 TYR 59 ILE 60 THR 61 ILE 62 VAL 63 ASN 64 GLU 65 GLY 66 SER 67 LEU 68 GLU 69 HIS 70 HIS 71 HIS 72 HIS 73 HIS 74 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 2KRS "Solution Nmr Structure Of Sh3 Domain From Cpf_0587 (Fragment 415-479) From Clostridium Perfringens. Northeast Structural Genomics Consortium (Nesg) Target Cpr74a" 100.00 74 100.00 100.00 6.09e-35 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 Bacteria . Clostridium perfringens CPF_0587 'putative enterotoxin' 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' pET21-23C 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 MES 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' $entity 0.8 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 MES 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' $entity 0.8 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details '100% 15N and 5% 13C labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 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' $entity 0.9 mM '[U-5% 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_ ############################# # 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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample save_ save_3D_(H)CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC_sample_in_D2O save_ save_4D_HCCH_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_1H-13C_NOESY_arom_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY arom' _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 .5 K pH 6.5 .1 pH pressure 1 . atm 'ionic strength' 100 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' '3D 1H-13C NOESY arom' 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 CPF_0587-SH3 _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 4.16 0.02 1 2 1 1 MET HB2 H 2.16 0.02 2 3 1 1 MET HB3 H 2.16 0.02 2 4 1 1 MET HE H 2.05 0.02 1 5 1 1 MET HG2 H 2.44 0.02 2 6 1 1 MET HG3 H 2.60 0.02 2 7 1 1 MET C C 172.0 0.2 1 8 1 1 MET CA C 55.6 0.2 1 9 1 1 MET CB C 34.1 0.2 1 10 1 1 MET CE C 16.9 0.2 1 11 1 1 MET CG C 31.2 0.2 1 12 2 2 GLN H H 9.33 0.02 1 13 2 2 GLN HA H 5.00 0.02 1 14 2 2 GLN HB2 H 1.99 0.02 2 15 2 2 GLN HB3 H 2.16 0.02 2 16 2 2 GLN HE21 H 7.58 0.02 1 17 2 2 GLN HE22 H 6.86 0.02 1 18 2 2 GLN HG2 H 2.30 0.02 2 19 2 2 GLN HG3 H 2.44 0.02 2 20 2 2 GLN C C 174.5 0.2 1 21 2 2 GLN CA C 55.5 0.2 1 22 2 2 GLN CB C 31.7 0.2 1 23 2 2 GLN CG C 34.6 0.2 1 24 2 2 GLN N N 125.4 0.2 1 25 2 2 GLN NE2 N 112.0 0.2 1 26 3 3 GLY H H 8.86 0.02 1 27 3 3 GLY HA2 H 3.07 0.02 2 28 3 3 GLY HA3 H 5.25 0.02 2 29 3 3 GLY C C 171.8 0.2 1 30 3 3 GLY CA C 44.3 0.2 1 31 3 3 GLY N N 108.2 0.2 1 32 4 4 VAL H H 9.06 0.02 1 33 4 4 VAL HA H 5.08 0.02 1 34 4 4 VAL HB H 1.76 0.02 1 35 4 4 VAL HG1 H 0.88 0.02 1 36 4 4 VAL HG2 H 0.89 0.02 1 37 4 4 VAL C C 174.5 0.2 1 38 4 4 VAL CA C 59.8 0.2 1 39 4 4 VAL CB C 35.3 0.2 1 40 4 4 VAL CG1 C 21.3 0.2 1 41 4 4 VAL CG2 C 21.7 0.2 1 42 4 4 VAL N N 120.2 0.2 1 43 5 5 VAL H H 8.75 0.02 1 44 5 5 VAL HA H 4.19 0.02 1 45 5 5 VAL HB H 2.20 0.02 1 46 5 5 VAL HG1 H 0.68 0.02 1 47 5 5 VAL HG2 H 0.77 0.02 1 48 5 5 VAL C C 175.8 0.2 1 49 5 5 VAL CA C 62.8 0.2 1 50 5 5 VAL CB C 31.9 0.2 1 51 5 5 VAL CG1 C 23.2 0.2 1 52 5 5 VAL CG2 C 23.0 0.2 1 53 5 5 VAL N N 128.6 0.2 1 54 6 6 LYS H H 8.83 0.02 1 55 6 6 LYS HA H 5.25 0.02 1 56 6 6 LYS HB2 H 1.68 0.02 2 57 6 6 LYS HB3 H 1.68 0.02 2 58 6 6 LYS HD2 H 1.66 0.02 2 59 6 6 LYS HD3 H 1.76 0.02 2 60 6 6 LYS HE2 H 2.88 0.02 2 61 6 6 LYS HE3 H 2.93 0.02 2 62 6 6 LYS HG2 H 1.28 0.02 2 63 6 6 LYS HG3 H 1.44 0.02 2 64 6 6 LYS C C 174.8 0.2 1 65 6 6 LYS CA C 54.3 0.2 1 66 6 6 LYS CB C 33.2 0.2 1 67 6 6 LYS CD C 29.2 0.2 1 68 6 6 LYS CE C 42.4 0.2 1 69 6 6 LYS CG C 24.1 0.2 1 70 6 6 LYS N N 131.4 0.2 1 71 7 7 VAL H H 8.27 0.02 1 72 7 7 VAL HA H 4.64 0.02 1 73 7 7 VAL HB H 2.02 0.02 1 74 7 7 VAL HG1 H 0.64 0.02 1 75 7 7 VAL HG2 H 0.63 0.02 1 76 7 7 VAL C C 173.4 0.2 1 77 7 7 VAL CA C 59.7 0.2 1 78 7 7 VAL CB C 35.4 0.2 1 79 7 7 VAL CG1 C 20.8 0.2 1 80 7 7 VAL CG2 C 20.6 0.2 1 81 7 7 VAL N N 119.0 0.2 1 82 8 8 ASN H H 8.56 0.02 1 83 8 8 ASN HA H 4.69 0.02 1 84 8 8 ASN HB2 H 2.84 0.02 2 85 8 8 ASN HB3 H 2.84 0.02 2 86 8 8 ASN HD21 H 7.63 0.02 2 87 8 8 ASN HD22 H 6.97 0.02 2 88 8 8 ASN C C 175.6 0.2 1 89 8 8 ASN CA C 54.5 0.2 1 90 8 8 ASN CB C 38.7 0.2 1 91 8 8 ASN CG C 176.9 0.2 1 92 8 8 ASN N N 120.7 0.2 1 93 8 8 ASN ND2 N 112.9 0.2 1 94 9 9 SER H H 7.63 0.02 1 95 9 9 SER HA H 4.45 0.02 1 96 9 9 SER HB2 H 3.84 0.02 2 97 9 9 SER HB3 H 3.84 0.02 2 98 9 9 SER C C 172.8 0.2 1 99 9 9 SER CA C 58.1 0.2 1 100 9 9 SER CB C 63.5 0.2 1 101 9 9 SER N N 112.8 0.2 1 102 10 10 ALA H H 8.33 0.02 1 103 10 10 ALA HA H 4.53 0.02 1 104 10 10 ALA HB H 1.25 0.02 1 105 10 10 ALA C C 175.3 0.2 1 106 10 10 ALA CA C 52.4 0.2 1 107 10 10 ALA CB C 20.9 0.2 1 108 10 10 ALA N N 123.9 0.2 1 109 11 11 LEU H H 8.93 0.02 1 110 11 11 LEU HA H 4.53 0.02 1 111 11 11 LEU HB2 H 1.04 0.02 2 112 11 11 LEU HB3 H 1.60 0.02 2 113 11 11 LEU HD1 H 0.77 0.02 1 114 11 11 LEU HD2 H 0.72 0.02 1 115 11 11 LEU HG H 1.49 0.02 1 116 11 11 LEU C C 175.3 0.2 1 117 11 11 LEU CA C 52.6 0.2 1 118 11 11 LEU CB C 45.9 0.2 1 119 11 11 LEU CD1 C 24.5 0.2 1 120 11 11 LEU CD2 C 27.2 0.2 1 121 11 11 LEU CG C 26.7 0.2 1 122 11 11 LEU N N 123.6 0.2 1 123 12 12 ASN H H 8.80 0.02 1 124 12 12 ASN HA H 5.03 0.02 1 125 12 12 ASN HB2 H 2.50 0.02 2 126 12 12 ASN HB3 H 2.97 0.02 2 127 12 12 ASN HD21 H 7.14 0.02 2 128 12 12 ASN HD22 H 7.14 0.02 2 129 12 12 ASN C C 174.0 0.2 1 130 12 12 ASN CA C 53.8 0.2 1 131 12 12 ASN CB C 39.5 0.2 1 132 12 12 ASN CG C 174.9 0.2 1 133 12 12 ASN N N 123.6 0.2 1 134 12 12 ASN ND2 N 113.2 0.2 1 135 13 13 MET H H 8.63 0.02 1 136 13 13 MET HA H 4.97 0.02 1 137 13 13 MET HB2 H 1.57 0.02 2 138 13 13 MET HB3 H 1.79 0.02 2 139 13 13 MET HE H 1.87 0.02 1 140 13 13 MET HG2 H 2.22 0.02 2 141 13 13 MET HG3 H 2.22 0.02 2 142 13 13 MET C C 176.0 0.2 1 143 13 13 MET CA C 54.9 0.2 1 144 13 13 MET CB C 35.2 0.2 1 145 13 13 MET CE C 17.4 0.2 1 146 13 13 MET CG C 32.2 0.2 1 147 13 13 MET N N 122.6 0.2 1 148 14 14 ARG H H 9.73 0.02 1 149 14 14 ARG HA H 5.76 0.02 1 150 14 14 ARG HB2 H 2.02 0.02 2 151 14 14 ARG HB3 H 2.02 0.02 2 152 14 14 ARG HD2 H 3.28 0.02 2 153 14 14 ARG HD3 H 3.44 0.02 2 154 14 14 ARG HG2 H 1.57 0.02 2 155 14 14 ARG HG3 H 1.82 0.02 2 156 14 14 ARG C C 177.7 0.2 1 157 14 14 ARG CA C 54.9 0.2 1 158 14 14 ARG CB C 34.6 0.2 1 159 14 14 ARG CD C 43.7 0.2 1 160 14 14 ARG CG C 29.4 0.2 1 161 14 14 ARG N N 125.2 0.2 1 162 15 15 SER H H 9.01 0.02 1 163 15 15 SER HA H 4.58 0.02 1 164 15 15 SER HB2 H 4.31 0.02 2 165 15 15 SER HB3 H 3.88 0.02 2 166 15 15 SER C C 173.1 0.2 1 167 15 15 SER CA C 59.1 0.2 1 168 15 15 SER CB C 63.6 0.2 1 169 15 15 SER N N 113.6 0.2 1 170 16 16 GLY H H 6.94 0.02 1 171 16 16 GLY HA2 H 1.05 0.02 2 172 16 16 GLY HA3 H 3.01 0.02 2 173 16 16 GLY CA C 43.7 0.2 1 174 16 16 GLY N N 109.5 0.2 1 175 17 17 PRO HA H 3.07 0.02 1 176 17 17 PRO HB2 H 1.01 0.02 2 177 17 17 PRO HB3 H 1.87 0.02 2 178 17 17 PRO HD2 H 1.53 0.02 2 179 17 17 PRO HD3 H 2.25 0.02 2 180 17 17 PRO HG2 H 1.49 0.02 2 181 17 17 PRO HG3 H 1.60 0.02 2 182 17 17 PRO C C 172.4 0.2 1 183 17 17 PRO CA C 60.2 0.2 1 184 17 17 PRO CB C 28.3 0.2 1 185 17 17 PRO CD C 47.4 0.2 1 186 17 17 PRO CG C 26.7 0.2 1 187 18 18 GLY H H 6.65 0.02 1 188 18 18 GLY HA2 H 3.63 0.02 2 189 18 18 GLY HA3 H 4.01 0.02 2 190 18 18 GLY C C 173.2 0.2 1 191 18 18 GLY CA C 46.2 0.2 1 192 18 18 GLY N N 110.4 0.2 1 193 19 19 SER H H 8.96 0.02 1 194 19 19 SER HA H 4.20 0.02 1 195 19 19 SER HB2 H 4.12 0.02 2 196 19 19 SER HB3 H 4.12 0.02 2 197 19 19 SER C C 173.6 0.2 1 198 19 19 SER CA C 60.6 0.2 1 199 19 19 SER CB C 63.2 0.2 1 200 19 19 SER N N 115.8 0.2 1 201 20 20 ASN H H 8.72 0.02 1 202 20 20 ASN HA H 4.56 0.02 1 203 20 20 ASN HB2 H 2.53 0.02 2 204 20 20 ASN HB3 H 2.53 0.02 2 205 20 20 ASN HD21 H 7.26 0.02 1 206 20 20 ASN HD22 H 6.15 0.02 1 207 20 20 ASN C C 175.3 0.2 1 208 20 20 ASN CA C 53.3 0.2 1 209 20 20 ASN CB C 37.3 0.2 1 210 20 20 ASN CG C 177.3 0.2 1 211 20 20 ASN N N 115.0 0.2 1 212 20 20 ASN ND2 N 113.5 0.2 1 213 21 21 TYR H H 7.04 0.02 1 214 21 21 TYR HA H 4.29 0.02 1 215 21 21 TYR HB2 H 2.69 0.02 2 216 21 21 TYR HB3 H 3.29 0.02 2 217 21 21 TYR HD1 H 6.74 0.02 3 218 21 21 TYR HD2 H 6.74 0.02 3 219 21 21 TYR HE1 H 6.40 0.02 3 220 21 21 TYR HE2 H 6.40 0.02 3 221 21 21 TYR C C 175.7 0.2 1 222 21 21 TYR CA C 58.8 0.2 1 223 21 21 TYR CB C 39.4 0.2 1 224 21 21 TYR CD1 C 133.5 0.2 3 225 21 21 TYR CD2 C 133.5 0.2 3 226 21 21 TYR CE1 C 117.5 0.2 3 227 21 21 TYR CE2 C 117.5 0.2 3 228 21 21 TYR N N 119.2 0.2 1 229 22 22 GLY H H 8.45 0.02 1 230 22 22 GLY HA2 H 3.82 0.02 2 231 22 22 GLY HA3 H 4.09 0.02 2 232 22 22 GLY C C 172.7 0.2 1 233 22 22 GLY CA C 45.3 0.2 1 234 22 22 GLY N N 107.8 0.2 1 235 23 23 VAL H H 8.47 0.02 1 236 23 23 VAL HA H 4.32 0.02 1 237 23 23 VAL HB H 2.04 0.02 1 238 23 23 VAL HG1 H 1.08 0.02 1 239 23 23 VAL HG2 H 1.06 0.02 1 240 23 23 VAL C C 178.0 0.2 1 241 23 23 VAL CA C 63.7 0.2 1 242 23 23 VAL CB C 32.7 0.2 1 243 23 23 VAL CG1 C 21.9 0.2 1 244 23 23 VAL CG2 C 22.4 0.2 1 245 23 23 VAL N N 120.2 0.2 1 246 24 24 ILE H H 9.12 0.02 1 247 24 24 ILE HA H 4.74 0.02 1 248 24 24 ILE HB H 2.16 0.02 1 249 24 24 ILE HD1 H 0.92 0.02 1 250 24 24 ILE HG12 H 0.85 0.02 2 251 24 24 ILE HG13 H 1.13 0.02 2 252 24 24 ILE HG2 H 0.96 0.02 1 253 24 24 ILE C C 175.3 0.2 1 254 24 24 ILE CA C 60.5 0.2 1 255 24 24 ILE CB C 39.9 0.2 1 256 24 24 ILE CD1 C 15.1 0.2 1 257 24 24 ILE CG1 C 26.6 0.2 1 258 24 24 ILE CG2 C 18.7 0.2 1 259 24 24 ILE N N 120.9 0.2 1 260 25 25 GLY H H 7.77 0.02 1 261 25 25 GLY HA2 H 4.13 0.02 2 262 25 25 GLY HA3 H 4.31 0.02 2 263 25 25 GLY C C 171.1 0.2 1 264 25 25 GLY CA C 45.5 0.2 1 265 25 25 GLY N N 109.2 0.2 1 266 26 26 THR H H 8.44 0.02 1 267 26 26 THR HA H 5.08 0.02 1 268 26 26 THR HB H 3.88 0.02 1 269 26 26 THR HG2 H 1.15 0.02 1 270 26 26 THR C C 173.0 0.2 1 271 26 26 THR CA C 61.4 0.2 1 272 26 26 THR CB C 72.2 0.2 1 273 26 26 THR CG2 C 22.1 0.2 1 274 26 26 THR N N 113.9 0.2 1 275 27 27 LEU H H 9.18 0.02 1 276 27 27 LEU HA H 4.48 0.02 1 277 27 27 LEU HB2 H 1.51 0.02 2 278 27 27 LEU HB3 H 1.31 0.02 2 279 27 27 LEU HD1 H 0.48 0.02 1 280 27 27 LEU HD2 H 0.00 0.02 1 281 27 27 LEU HG H 1.10 0.02 1 282 27 27 LEU C C 174.9 0.2 1 283 27 27 LEU CA C 53.4 0.2 1 284 27 27 LEU CB C 45.0 0.2 1 285 27 27 LEU CD1 C 25.9 0.2 1 286 27 27 LEU CD2 C 23.5 0.2 1 287 27 27 LEU CG C 27.4 0.2 1 288 27 27 LEU N N 125.6 0.2 1 289 28 28 ARG H H 9.28 0.02 1 290 28 28 ARG HA H 4.51 0.02 1 291 28 28 ARG HB2 H 1.67 0.02 2 292 28 28 ARG HB3 H 1.84 0.02 2 293 28 28 ARG HD2 H 3.21 0.02 2 294 28 28 ARG HD3 H 3.21 0.02 2 295 28 28 ARG HG2 H 1.62 0.02 2 296 28 28 ARG HG3 H 1.62 0.02 2 297 28 28 ARG C C 175.3 0.2 1 298 28 28 ARG CA C 53.3 0.2 1 299 28 28 ARG CB C 33.1 0.2 1 300 28 28 ARG CD C 43.3 0.2 1 301 28 28 ARG CG C 27.5 0.2 1 302 28 28 ARG N N 120.6 0.2 1 303 29 29 ASN H H 8.36 0.02 1 304 29 29 ASN HA H 4.07 0.02 1 305 29 29 ASN HB2 H 2.55 0.02 2 306 29 29 ASN HB3 H 3.07 0.02 2 307 29 29 ASN HD21 H 7.66 0.02 1 308 29 29 ASN HD22 H 6.70 0.02 1 309 29 29 ASN C C 176.5 0.2 1 310 29 29 ASN CA C 56.1 0.2 1 311 29 29 ASN CB C 39.3 0.2 1 312 29 29 ASN CG C 175.9 0.2 1 313 29 29 ASN N N 117.2 0.2 1 314 29 29 ASN ND2 N 113.9 0.2 1 315 30 30 ASN H H 9.29 0.02 1 316 30 30 ASN HA H 4.30 0.02 1 317 30 30 ASN HB2 H 3.02 0.02 2 318 30 30 ASN HB3 H 3.28 0.02 2 319 30 30 ASN HD21 H 7.55 0.02 1 320 30 30 ASN HD22 H 6.89 0.02 1 321 30 30 ASN C C 175.1 0.2 1 322 30 30 ASN CA C 55.5 0.2 1 323 30 30 ASN CB C 37.3 0.2 1 324 30 30 ASN CG C 177.6 0.2 1 325 30 30 ASN N N 118.9 0.2 1 326 30 30 ASN ND2 N 113.0 0.2 1 327 31 31 ASP H H 8.21 0.02 1 328 31 31 ASP HA H 4.70 0.02 1 329 31 31 ASP HB2 H 2.19 0.02 2 330 31 31 ASP HB3 H 2.63 0.02 2 331 31 31 ASP C C 175.3 0.2 1 332 31 31 ASP CA C 56.5 0.2 1 333 31 31 ASP CB C 41.2 0.2 1 334 31 31 ASP N N 122.3 0.2 1 335 32 32 LYS H H 8.51 0.02 1 336 32 32 LYS HA H 5.14 0.02 1 337 32 32 LYS HB2 H 1.86 0.02 2 338 32 32 LYS HB3 H 1.92 0.02 2 339 32 32 LYS HD2 H 1.73 0.02 2 340 32 32 LYS HD3 H 1.73 0.02 2 341 32 32 LYS HE2 H 3.02 0.02 2 342 32 32 LYS HE3 H 3.02 0.02 2 343 32 32 LYS HG2 H 1.46 0.02 2 344 32 32 LYS HG3 H 1.67 0.02 2 345 32 32 LYS C C 176.6 0.2 1 346 32 32 LYS CA C 55.4 0.2 1 347 32 32 LYS CB C 33.5 0.2 1 348 32 32 LYS CD C 29.0 0.2 1 349 32 32 LYS CE C 42.2 0.2 1 350 32 32 LYS CG C 25.2 0.2 1 351 32 32 LYS N N 121.5 0.2 1 352 33 33 VAL H H 8.65 0.02 1 353 33 33 VAL HA H 5.02 0.02 1 354 33 33 VAL HB H 1.97 0.02 1 355 33 33 VAL HG1 H 0.61 0.02 1 356 33 33 VAL HG2 H 0.47 0.02 1 357 33 33 VAL C C 174.2 0.2 1 358 33 33 VAL CA C 58.2 0.2 1 359 33 33 VAL CB C 34.9 0.2 1 360 33 33 VAL CG1 C 22.5 0.2 1 361 33 33 VAL CG2 C 18.5 0.2 1 362 33 33 VAL N N 113.5 0.2 1 363 34 34 GLU H H 8.07 0.02 1 364 34 34 GLU HA H 4.78 0.02 1 365 34 34 GLU HB2 H 1.99 0.02 2 366 34 34 GLU HB3 H 2.05 0.02 2 367 34 34 GLU HG2 H 2.05 0.02 2 368 34 34 GLU HG3 H 2.26 0.02 2 369 34 34 GLU C C 176.0 0.2 1 370 34 34 GLU CA C 55.0 0.2 1 371 34 34 GLU CB C 31.4 0.2 1 372 34 34 GLU CG C 35.9 0.2 1 373 34 34 GLU N N 122.3 0.2 1 374 35 35 ILE H H 8.61 0.02 1 375 35 35 ILE HA H 4.10 0.02 1 376 35 35 ILE HB H 1.34 0.02 1 377 35 35 ILE HD1 H 0.04 0.02 1 378 35 35 ILE HG12 H 0.29 0.02 2 379 35 35 ILE HG13 H 1.05 0.02 2 380 35 35 ILE HG2 H 0.32 0.02 1 381 35 35 ILE C C 175.6 0.2 1 382 35 35 ILE CA C 61.2 0.2 1 383 35 35 ILE CB C 38.8 0.2 1 384 35 35 ILE CD1 C 14.0 0.2 1 385 35 35 ILE CG1 C 27.4 0.2 1 386 35 35 ILE CG2 C 17.7 0.2 1 387 35 35 ILE N N 125.5 0.2 1 388 36 36 ILE H H 9.45 0.02 1 389 36 36 ILE HA H 3.99 0.02 1 390 36 36 ILE HB H 1.61 0.02 1 391 36 36 ILE HD1 H 0.63 0.02 1 392 36 36 ILE HG12 H 0.98 0.02 2 393 36 36 ILE HG13 H 1.34 0.02 2 394 36 36 ILE HG2 H 0.83 0.02 1 395 36 36 ILE C C 176.5 0.2 1 396 36 36 ILE CA C 63.1 0.2 1 397 36 36 ILE CB C 38.8 0.2 1 398 36 36 ILE CD1 C 13.0 0.2 1 399 36 36 ILE CG1 C 27.7 0.2 1 400 36 36 ILE CG2 C 17.8 0.2 1 401 36 36 ILE N N 129.5 0.2 1 402 37 37 LYS H H 7.63 0.02 1 403 37 37 LYS HA H 4.67 0.02 1 404 37 37 LYS HB2 H 1.89 0.02 2 405 37 37 LYS HB3 H 2.18 0.02 2 406 37 37 LYS HD2 H 1.63 0.02 2 407 37 37 LYS HD3 H 1.70 0.02 2 408 37 37 LYS HE2 H 2.95 0.02 2 409 37 37 LYS HE3 H 2.95 0.02 2 410 37 37 LYS HG2 H 1.11 0.02 2 411 37 37 LYS HG3 H 1.54 0.02 2 412 37 37 LYS C C 173.1 0.2 1 413 37 37 LYS CA C 55.7 0.2 1 414 37 37 LYS CB C 34.7 0.2 1 415 37 37 LYS CD C 29.8 0.2 1 416 37 37 LYS CE C 42.0 0.2 1 417 37 37 LYS CG C 23.5 0.2 1 418 37 37 LYS N N 113.3 0.2 1 419 38 38 GLU H H 8.80 0.02 1 420 38 38 GLU HA H 5.36 0.02 1 421 38 38 GLU HB2 H 2.06 0.02 2 422 38 38 GLU HB3 H 2.13 0.02 2 423 38 38 GLU HG2 H 2.08 0.02 2 424 38 38 GLU HG3 H 2.18 0.02 2 425 38 38 GLU C C 175.3 0.2 1 426 38 38 GLU CA C 55.4 0.2 1 427 38 38 GLU CB C 32.5 0.2 1 428 38 38 GLU CG C 36.3 0.2 1 429 38 38 GLU N N 122.0 0.2 1 430 39 39 VAL H H 9.55 0.02 1 431 39 39 VAL HA H 4.36 0.02 1 432 39 39 VAL HB H 2.15 0.02 1 433 39 39 VAL HG1 H 1.02 0.02 1 434 39 39 VAL HG2 H 1.06 0.02 1 435 39 39 VAL C C 174.5 0.2 1 436 39 39 VAL CA C 61.6 0.2 1 437 39 39 VAL CB C 34.4 0.2 1 438 39 39 VAL CG1 C 20.7 0.2 1 439 39 39 VAL CG2 C 20.8 0.2 1 440 39 39 VAL N N 126.0 0.2 1 441 40 40 ASP H H 8.96 0.02 1 442 40 40 ASP HA H 4.34 0.02 1 443 40 40 ASP HB2 H 3.09 0.02 2 444 40 40 ASP HB3 H 2.71 0.02 2 445 40 40 ASP C C 175.8 0.2 1 446 40 40 ASP CA C 55.9 0.2 1 447 40 40 ASP CB C 40.7 0.2 1 448 40 40 ASP N N 125.7 0.2 1 449 41 41 GLY H H 8.87 0.02 1 450 41 41 GLY HA2 H 3.51 0.02 2 451 41 41 GLY HA3 H 4.19 0.02 2 452 41 41 GLY C C 173.9 0.2 1 453 41 41 GLY CA C 45.7 0.2 1 454 41 41 GLY N N 105.5 0.2 1 455 42 42 TRP H H 8.58 0.02 1 456 42 42 TRP HA H 4.70 0.02 1 457 42 42 TRP HB2 H 3.13 0.02 2 458 42 42 TRP HB3 H 3.34 0.02 2 459 42 42 TRP HD1 H 7.44 0.02 1 460 42 42 TRP HE1 H 10.17 0.02 1 461 42 42 TRP HE3 H 7.21 0.02 1 462 42 42 TRP HH2 H 7.19 0.02 1 463 42 42 TRP HZ2 H 7.52 0.02 1 464 42 42 TRP HZ3 H 7.21 0.02 1 465 42 42 TRP C C 175.3 0.2 1 466 42 42 TRP CA C 56.3 0.2 1 467 42 42 TRP CB C 31.3 0.2 1 468 42 42 TRP CD1 C 128.6 0.2 1 469 42 42 TRP CE3 C 119.0 0.2 1 470 42 42 TRP CH2 C 123.8 0.2 1 471 42 42 TRP CZ2 C 113.9 0.2 1 472 42 42 TRP CZ3 C 121.8 0.2 1 473 42 42 TRP N N 122.9 0.2 1 474 42 42 TRP NE1 N 130.8 0.2 1 475 43 43 TYR H H 9.40 0.02 1 476 43 43 TYR HA H 5.63 0.02 1 477 43 43 TYR HB2 H 2.55 0.02 2 478 43 43 TYR HB3 H 2.89 0.02 2 479 43 43 TYR HD1 H 6.88 0.02 3 480 43 43 TYR HD2 H 6.88 0.02 3 481 43 43 TYR HE1 H 6.81 0.02 3 482 43 43 TYR HE2 H 6.81 0.02 3 483 43 43 TYR C C 175.8 0.2 1 484 43 43 TYR CA C 55.9 0.2 1 485 43 43 TYR CB C 40.2 0.2 1 486 43 43 TYR CD1 C 131.7 0.2 3 487 43 43 TYR CD2 C 131.7 0.2 3 488 43 43 TYR CE1 C 118.0 0.2 3 489 43 43 TYR CE2 C 118.0 0.2 3 490 43 43 TYR N N 119.0 0.2 1 491 44 44 GLU H H 9.11 0.02 1 492 44 44 GLU HA H 4.04 0.02 1 493 44 44 GLU HB2 H 1.52 0.02 2 494 44 44 GLU HB3 H 2.02 0.02 2 495 44 44 GLU HG2 H 1.27 0.02 2 496 44 44 GLU HG3 H 1.66 0.02 2 497 44 44 GLU C C 175.5 0.2 1 498 44 44 GLU CA C 55.5 0.2 1 499 44 44 GLU CB C 31.2 0.2 1 500 44 44 GLU CG C 36.4 0.2 1 501 44 44 GLU N N 125.6 0.2 1 502 45 45 ILE H H 9.30 0.02 1 503 45 45 ILE HA H 5.55 0.02 1 504 45 45 ILE HB H 1.59 0.02 1 505 45 45 ILE HD1 H 0.65 0.02 1 506 45 45 ILE HG12 H 0.79 0.02 2 507 45 45 ILE HG13 H 1.23 0.02 2 508 45 45 ILE HG2 H 0.75 0.02 1 509 45 45 ILE C C 173.7 0.2 1 510 45 45 ILE CA C 58.3 0.2 1 511 45 45 ILE CB C 43.2 0.2 1 512 45 45 ILE CD1 C 16.0 0.2 1 513 45 45 ILE CG1 C 25.5 0.2 1 514 45 45 ILE CG2 C 19.4 0.2 1 515 45 45 ILE N N 122.7 0.2 1 516 46 46 ARG H H 8.73 0.02 1 517 46 46 ARG HA H 5.31 0.02 1 518 46 46 ARG HB2 H 1.76 0.02 2 519 46 46 ARG HB3 H 1.51 0.02 2 520 46 46 ARG HD2 H 3.11 0.02 2 521 46 46 ARG HD3 H 3.11 0.02 2 522 46 46 ARG HG2 H 1.31 0.02 2 523 46 46 ARG HG3 H 1.40 0.02 2 524 46 46 ARG C C 176.4 0.2 1 525 46 46 ARG CA C 54.4 0.2 1 526 46 46 ARG CB C 33.6 0.2 1 527 46 46 ARG CD C 43.3 0.2 1 528 46 46 ARG CG C 27.9 0.2 1 529 46 46 ARG N N 118.9 0.2 1 530 47 47 PHE H H 9.08 0.02 1 531 47 47 PHE HA H 4.85 0.02 1 532 47 47 PHE HB2 H 2.59 0.02 2 533 47 47 PHE HB3 H 2.92 0.02 2 534 47 47 PHE HD1 H 7.26 0.02 3 535 47 47 PHE HD2 H 7.26 0.02 3 536 47 47 PHE HE1 H 7.38 0.02 3 537 47 47 PHE HE2 H 7.38 0.02 3 538 47 47 PHE HZ H 7.30 0.02 1 539 47 47 PHE C C 174.5 0.2 1 540 47 47 PHE CA C 57.3 0.2 1 541 47 47 PHE CB C 42.5 0.2 1 542 47 47 PHE CD1 C 132.1 0.2 3 543 47 47 PHE CD2 C 132.1 0.2 3 544 47 47 PHE CE1 C 131.8 0.2 3 545 47 47 PHE CE2 C 131.8 0.2 3 546 47 47 PHE CZ C 130.7 0.2 1 547 47 47 PHE N N 126.5 0.2 1 548 48 48 ASN H H 9.14 0.02 1 549 48 48 ASN HA H 4.08 0.02 1 550 48 48 ASN HB2 H 1.95 0.02 2 551 48 48 ASN HB3 H 2.83 0.02 2 552 48 48 ASN HD21 H 6.92 0.02 1 553 48 48 ASN HD22 H 6.62 0.02 1 554 48 48 ASN C C 175.1 0.2 1 555 48 48 ASN CA C 53.5 0.2 1 556 48 48 ASN CB C 37.1 0.2 1 557 48 48 ASN CG C 177.2 0.2 1 558 48 48 ASN N N 128.5 0.2 1 559 48 48 ASN ND2 N 111.7 0.2 1 560 49 49 GLY H H 8.60 0.02 1 561 49 49 GLY HA2 H 3.51 0.02 2 562 49 49 GLY HA3 H 4.11 0.02 2 563 49 49 GLY C C 173.6 0.2 1 564 49 49 GLY CA C 45.6 0.2 1 565 49 49 GLY N N 103.1 0.2 1 566 50 50 LYS H H 7.85 0.02 1 567 50 50 LYS HA H 4.62 0.02 1 568 50 50 LYS HB2 H 1.76 0.02 2 569 50 50 LYS HB3 H 1.82 0.02 2 570 50 50 LYS HD2 H 1.73 0.02 2 571 50 50 LYS HD3 H 1.73 0.02 2 572 50 50 LYS HE2 H 3.09 0.02 2 573 50 50 LYS HE3 H 3.09 0.02 2 574 50 50 LYS HG2 H 1.44 0.02 2 575 50 50 LYS HG3 H 1.44 0.02 2 576 50 50 LYS C C 174.6 0.2 1 577 50 50 LYS CA C 54.9 0.2 1 578 50 50 LYS CB C 35.1 0.2 1 579 50 50 LYS CD C 29.2 0.2 1 580 50 50 LYS CE C 42.4 0.2 1 581 50 50 LYS CG C 24.7 0.2 1 582 50 50 LYS N N 121.7 0.2 1 583 51 51 VAL H H 8.12 0.02 1 584 51 51 VAL HA H 5.10 0.02 1 585 51 51 VAL HB H 1.80 0.02 1 586 51 51 VAL HG1 H 0.76 0.02 1 587 51 51 VAL HG2 H 0.84 0.02 1 588 51 51 VAL C C 176.1 0.2 1 589 51 51 VAL CA C 60.7 0.2 1 590 51 51 VAL CB C 33.4 0.2 1 591 51 51 VAL CG1 C 21.2 0.2 1 592 51 51 VAL CG2 C 21.6 0.2 1 593 51 51 VAL N N 122.1 0.2 1 594 52 52 GLY H H 8.43 0.02 1 595 52 52 GLY HA2 H 3.76 0.02 2 596 52 52 GLY HA3 H 4.23 0.02 2 597 52 52 GLY C C 170.3 0.2 1 598 52 52 GLY CA C 45.6 0.2 1 599 52 52 GLY N N 113.1 0.2 1 600 53 53 TYR H H 9.26 0.02 1 601 53 53 TYR HA H 5.99 0.02 1 602 53 53 TYR HB2 H 2.46 0.02 2 603 53 53 TYR HB3 H 2.73 0.02 2 604 53 53 TYR HD1 H 6.65 0.02 3 605 53 53 TYR HD2 H 6.65 0.02 3 606 53 53 TYR HE1 H 6.64 0.02 3 607 53 53 TYR HE2 H 6.64 0.02 3 608 53 53 TYR C C 175.7 0.2 1 609 53 53 TYR CA C 56.8 0.2 1 610 53 53 TYR CB C 42.8 0.2 1 611 53 53 TYR CD1 C 132.4 0.2 3 612 53 53 TYR CD2 C 132.4 0.2 3 613 53 53 TYR CE1 C 119.3 0.2 3 614 53 53 TYR CE2 C 119.3 0.2 3 615 53 53 TYR N N 118.0 0.2 1 616 54 54 ALA H H 9.21 0.02 1 617 54 54 ALA HA H 5.28 0.02 1 618 54 54 ALA HB H 1.33 0.02 1 619 54 54 ALA C C 175.8 0.2 1 620 54 54 ALA CA C 50.9 0.2 1 621 54 54 ALA CB C 23.8 0.2 1 622 54 54 ALA N N 122.0 0.2 1 623 55 55 SER H H 8.62 0.02 1 624 55 55 SER HA H 3.27 0.02 1 625 55 55 SER HB2 H 3.52 0.02 2 626 55 55 SER HB3 H 3.21 0.02 2 627 55 55 SER C C 175.4 0.2 1 628 55 55 SER CA C 59.1 0.2 1 629 55 55 SER CB C 63.2 0.2 1 630 55 55 SER N N 117.4 0.2 1 631 56 56 LYS H H 7.63 0.02 1 632 56 56 LYS HA H 3.75 0.02 1 633 56 56 LYS HB2 H 0.93 0.02 2 634 56 56 LYS HB3 H 1.00 0.02 2 635 56 56 LYS HD2 H 1.13 0.02 2 636 56 56 LYS HD3 H 1.23 0.02 2 637 56 56 LYS HE2 H 2.73 0.02 2 638 56 56 LYS HE3 H 2.73 0.02 2 639 56 56 LYS HG2 H 0.62 0.02 2 640 56 56 LYS HG3 H 0.82 0.02 2 641 56 56 LYS C C 177.1 0.2 1 642 56 56 LYS CA C 58.6 0.2 1 643 56 56 LYS CB C 32.3 0.2 1 644 56 56 LYS CD C 30.0 0.2 1 645 56 56 LYS CE C 41.7 0.2 1 646 56 56 LYS CG C 23.6 0.2 1 647 56 56 LYS N N 124.5 0.2 1 648 57 57 SER H H 7.67 0.02 1 649 57 57 SER HA H 3.93 0.02 1 650 57 57 SER HB2 H 3.14 0.02 2 651 57 57 SER HB3 H 3.31 0.02 2 652 57 57 SER C C 174.1 0.2 1 653 57 57 SER CA C 60.7 0.2 1 654 57 57 SER CB C 62.8 0.2 1 655 57 57 SER N N 112.0 0.2 1 656 58 58 TYR H H 6.99 0.02 1 657 58 58 TYR HA H 4.80 0.02 1 658 58 58 TYR HB2 H 2.37 0.02 2 659 58 58 TYR HB3 H 3.55 0.02 2 660 58 58 TYR HD1 H 7.17 0.02 3 661 58 58 TYR HD2 H 7.17 0.02 3 662 58 58 TYR HE1 H 6.82 0.02 3 663 58 58 TYR HE2 H 6.82 0.02 3 664 58 58 TYR C C 173.3 0.2 1 665 58 58 TYR CA C 57.4 0.2 1 666 58 58 TYR CB C 40.5 0.2 1 667 58 58 TYR CD1 C 133.6 0.2 3 668 58 58 TYR CD2 C 133.6 0.2 3 669 58 58 TYR CE1 C 117.9 0.2 3 670 58 58 TYR CE2 C 117.9 0.2 3 671 58 58 TYR N N 116.1 0.2 1 672 59 59 ILE H H 7.30 0.02 1 673 59 59 ILE HA H 4.79 0.02 1 674 59 59 ILE HB H 1.80 0.02 1 675 59 59 ILE HD1 H 0.71 0.02 1 676 59 59 ILE HG12 H 0.99 0.02 2 677 59 59 ILE HG13 H 1.51 0.02 2 678 59 59 ILE HG2 H 0.51 0.02 1 679 59 59 ILE C C 174.5 0.2 1 680 59 59 ILE CA C 59.3 0.2 1 681 59 59 ILE CB C 40.8 0.2 1 682 59 59 ILE CD1 C 13.7 0.2 1 683 59 59 ILE CG1 C 28.3 0.2 1 684 59 59 ILE CG2 C 18.0 0.2 1 685 59 59 ILE N N 119.0 0.2 1 686 60 60 THR H H 8.98 0.02 1 687 60 60 THR HA H 4.58 0.02 1 688 60 60 THR HB H 3.95 0.02 1 689 60 60 THR HG2 H 1.19 0.02 1 690 60 60 THR C C 173.8 0.2 1 691 60 60 THR CA C 60.8 0.2 1 692 60 60 THR CB C 71.1 0.2 1 693 60 60 THR CG2 C 21.6 0.2 1 694 60 60 THR N N 123.6 0.2 1 695 61 61 ILE H H 8.68 0.02 1 696 61 61 ILE HA H 4.18 0.02 1 697 61 61 ILE HB H 1.79 0.02 1 698 61 61 ILE HD1 H 0.74 0.02 1 699 61 61 ILE HG12 H 1.52 0.02 2 700 61 61 ILE HG13 H 1.07 0.02 2 701 61 61 ILE HG2 H 0.90 0.02 1 702 61 61 ILE C C 176.4 0.2 1 703 61 61 ILE CA C 61.8 0.2 1 704 61 61 ILE CB C 37.9 0.2 1 705 61 61 ILE CD1 C 12.6 0.2 1 706 61 61 ILE CG1 C 28.3 0.2 1 707 61 61 ILE CG2 C 17.9 0.2 1 708 61 61 ILE N N 127.2 0.2 1 709 62 62 VAL H H 8.37 0.02 1 710 62 62 VAL HA H 4.14 0.02 1 711 62 62 VAL HB H 1.93 0.02 1 712 62 62 VAL HG1 H 0.87 0.02 1 713 62 62 VAL HG2 H 0.81 0.02 1 714 62 62 VAL C C 175.2 0.2 1 715 62 62 VAL CA C 61.8 0.2 1 716 62 62 VAL CB C 33.2 0.2 1 717 62 62 VAL CG1 C 21.0 0.2 1 718 62 62 VAL CG2 C 20.8 0.2 1 719 62 62 VAL N N 126.6 0.2 1 720 63 63 ASN H H 8.59 0.02 1 721 63 63 ASN HA H 4.73 0.02 1 722 63 63 ASN HB2 H 2.74 0.02 2 723 63 63 ASN HB3 H 2.84 0.02 2 724 63 63 ASN HD21 H 7.62 0.02 1 725 63 63 ASN HD22 H 6.90 0.02 1 726 63 63 ASN C C 175.2 0.2 1 727 63 63 ASN CA C 53.2 0.2 1 728 63 63 ASN CB C 39.1 0.2 1 729 63 63 ASN CG C 177.0 0.2 1 730 63 63 ASN N N 123.5 0.2 1 731 63 63 ASN ND2 N 112.7 0.2 1 732 64 64 GLU H H 8.62 0.02 1 733 64 64 GLU HA H 4.25 0.02 1 734 64 64 GLU HB2 H 1.95 0.02 2 735 64 64 GLU HB3 H 2.08 0.02 2 736 64 64 GLU HG2 H 2.25 0.02 2 737 64 64 GLU HG3 H 2.25 0.02 2 738 64 64 GLU C C 177.0 0.2 1 739 64 64 GLU CA C 57.1 0.2 1 740 64 64 GLU CB C 30.4 0.2 1 741 64 64 GLU CG C 36.5 0.2 1 742 64 64 GLU N N 122.7 0.2 1 743 65 65 GLY H H 8.49 0.02 1 744 65 65 GLY HA2 H 3.98 0.02 2 745 65 65 GLY HA3 H 3.98 0.02 2 746 65 65 GLY C C 174.3 0.2 1 747 65 65 GLY CA C 45.5 0.2 1 748 65 65 GLY N N 109.6 0.2 1 749 66 66 SER H H 8.18 0.02 1 750 66 66 SER HA H 4.45 0.02 1 751 66 66 SER HB2 H 3.87 0.02 2 752 66 66 SER HB3 H 3.87 0.02 2 753 66 66 SER C C 174.9 0.2 1 754 66 66 SER CA C 58.3 0.2 1 755 66 66 SER CB C 63.7 0.2 1 756 66 66 SER N N 115.5 0.2 1 757 67 67 LEU H H 8.30 0.02 1 758 67 67 LEU HA H 4.30 0.02 1 759 67 67 LEU HB2 H 1.53 0.02 2 760 67 67 LEU HB3 H 1.61 0.02 2 761 67 67 LEU HD1 H 0.88 0.02 1 762 67 67 LEU HD2 H 0.84 0.02 1 763 67 67 LEU HG H 1.61 0.02 1 764 67 67 LEU C C 177.5 0.2 1 765 67 67 LEU CA C 55.4 0.2 1 766 67 67 LEU CB C 42.2 0.2 1 767 67 67 LEU CD1 C 25.0 0.2 1 768 67 67 LEU CD2 C 23.5 0.2 1 769 67 67 LEU CG C 26.9 0.2 1 770 67 67 LEU N N 123.8 0.2 1 771 68 68 GLU H H 8.27 0.02 1 772 68 68 GLU HA H 4.16 0.02 1 773 68 68 GLU HB2 H 1.85 0.02 2 774 68 68 GLU HB3 H 1.85 0.02 2 775 68 68 GLU HG2 H 2.16 0.02 2 776 68 68 GLU HG3 H 2.16 0.02 2 777 68 68 GLU CA C 56.9 0.2 1 778 68 68 GLU CB C 30.1 0.2 1 779 68 68 GLU CG C 36.1 0.2 1 780 68 68 GLU N N 120.7 0.2 1 781 69 69 HIS C C 173.9 0.2 1 782 70 70 HIS H H 8.14 0.02 1 783 70 70 HIS CA C 57.2 0.2 1 784 70 70 HIS CB C 30.2 0.2 1 785 70 70 HIS N N 125.4 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 102.918 3.110 8.597 5091296 102.945 1.402 8.595 13545677 102.949 2.825 8.596 7885160 102.951 4.094 8.595 80957240 102.953 9.116 8.595 13395931 102.954 3.512 8.595 87369232 102.959 1.945 8.594 6298990 102.962 7.848 8.595 39540296 105.508 2.166 8.874 13332428 105.528 3.092 8.875 27713420 105.532 3.497 8.875 71977696 105.532 4.187 8.874 40165704 105.535 4.339 8.874 52610752 105.539 2.714 8.875 18756400 105.540 2.082 8.873 10193122 105.542 8.562 8.875 29998016 107.673 6.740 8.454 8249794 107.686 3.285 8.453 39475136 107.689 2.690 8.454 11286814 107.691 8.458 8.453 813079040 107.692 4.286 8.453 84220888 107.693 4.084 8.453 47574384 107.694 3.827 8.453 106333368 107.705 9.011 8.454 8154053 108.120 1.985 8.858 19309470 108.125 2.157 8.858 43475424 108.125 5.247 8.857 32258266 108.126 2.293 8.858 13475084 108.126 3.069 8.857 56636148 108.130 4.994 8.858 172176736 108.131 0.281 8.857 6832137 108.131 8.644 8.858 44268516 108.133 2.430 8.857 9165699 108.136 1.038 8.857 11442425 108.138 0.468 8.857 54256780 108.142 0.040 8.857 13123573 108.145 4.778 8.857 17647138 108.161 0.798 8.859 10616499 109.098 5.036 7.763 6406576 109.110 0.869 7.771 13442501 109.121 4.744 7.771 24947152 109.126 0.945 7.773 16613099 109.128 2.172 7.772 13716656 109.131 1.085 7.772 177279056 109.132 4.129 7.772 38114824 109.132 4.307 7.772 59767012 109.132 9.120 7.772 144154160 109.133 1.791 7.773 28890964 109.141 1.564 7.772 15037922 109.143 8.625 7.773 22894162 109.150 2.041 7.768 6639412 109.397 1.854 6.942 9503877 109.414 4.305 6.940 9473756 109.418 2.457 6.942 12959099 109.421 2.995 6.941 26067534 109.422 1.553 6.937 6141220 109.424 3.284 6.940 57669984 109.426 2.693 6.940 41212424 109.428 1.057 6.941 35743832 109.428 2.015 6.940 56074072 109.431 4.572 6.941 16899058 109.431 9.005 6.940 33277746 109.435 5.762 6.941 9380908 109.492 3.882 6.942 5228150 109.599 3.979 8.494 82028744 109.600 8.495 8.492 518991776 109.601 2.247 8.490 6961956 109.602 4.248 8.493 47111984 109.605 2.076 8.491 8643775 109.656 1.944 8.493 6815826 110.268 2.020 6.650 8863074 110.274 1.858 6.650 8180811 110.274 2.703 6.651 13796415 110.274 3.302 6.651 11968619 110.278 4.007 6.650 39421364 110.278 7.207 6.649 12151611 110.279 3.626 6.651 37191080 110.280 3.069 6.651 121704024 110.281 6.653 6.651 1102948480 110.283 1.026 6.651 10066087 111.709 2.823 6.917 10402923 111.724 1.943 6.919 16004777 111.726 6.620 6.619 1032731456 111.726 6.620 6.920 560368896 111.737 2.828 6.620 6947107 111.741 1.944 6.619 10282089 111.834 0.823 7.667 12542924 111.835 0.965 7.667 21914382 111.844 0.620 7.666 11616300 111.844 3.929 7.667 54625808 111.846 3.520 7.667 17905960 111.847 3.142 7.667 82633552 111.856 6.984 7.667 48230076 111.857 3.303 7.667 41807620 111.859 3.752 7.666 18306970 111.942 2.291 7.578 10168272 111.954 7.577 6.863 525942144 111.955 6.856 7.578 465506336 111.968 2.440 7.576 6679120 112.001 2.289 6.861 5362978 112.700 7.619 6.900 367615616 112.720 2.729 6.896 4003793 112.732 2.732 7.615 16100469 112.734 6.897 7.615 422137440 112.807 2.837 7.625 23248642 112.872 7.628 6.972 164258000 112.900 6.967 7.629 240857648 112.914 4.461 7.631 12096738 112.945 3.840 7.630 6935114 112.969 1.847 8.423 30590820 112.969 4.224 8.424 47286432 112.970 0.767 8.424 90691208 112.970 5.094 8.424 219341824 112.971 3.025 7.548 15971416 112.972 3.757 8.424 52054292 112.972 9.291 8.425 48055252 112.974 3.273 7.548 47239160 112.974 1.228 8.424 25964412 112.977 0.669 8.424 13202186 112.982 3.273 6.885 18187550 112.982 5.302 8.424 19383882 112.995 0.628 7.628 20367882 112.996 6.883 7.548 479799552 113.000 7.552 6.885 372635744 113.010 3.023 6.889 6211553 113.147 4.665 7.631 71360416 113.214 5.021 8.644 46829076 113.221 1.064 7.151 12897986 113.222 2.969 7.144 32429684 113.225 7.155 7.156 660191296 113.233 2.503 7.142 13433346 113.262 2.016 7.632 77768104 113.266 3.997 7.632 18626894 113.277 4.085 7.632 16685510 113.278 1.609 7.632 90200328 113.278 9.440 7.632 103007816 113.278 0.829 7.632 28932446 113.279 9.108 7.632 43628520 113.280 2.178 7.631 17502842 113.282 1.099 7.631 19728224 113.283 0.312 7.632 63868744 113.325 8.805 7.632 5519866 113.345 1.915 8.646 31406458 113.353 0.610 8.646 52329168 113.354 0.464 8.647 110082272 113.354 8.865 8.647 61612268 113.355 5.132 8.646 227011952 113.363 1.456 8.647 9714634 113.366 0.753 8.649 9984562 113.369 0.872 8.649 11819661 113.387 1.685 8.646 10337459 113.428 3.055 8.650 6254714 113.463 2.524 7.259 30137756 113.475 4.776 9.010 11959936 113.479 2.696 9.011 11318876 113.480 6.156 7.256 307730176 113.481 1.081 9.010 7898770 113.482 3.286 9.009 27117982 113.484 0.950 9.009 32405112 113.484 2.013 9.010 55105140 113.484 2.522 6.154 10993145 113.484 7.258 6.153 236371680 113.489 5.759 9.010 119675408 113.490 1.579 9.011 8294359 113.490 3.878 9.009 54926368 113.491 4.307 9.010 36180412 113.491 4.573 9.011 40133924 113.495 6.935 9.010 32367404 113.505 1.853 9.008 10470123 113.513 8.458 9.008 6090734 113.784 4.129 8.436 34341556 113.785 3.880 8.436 20449140 113.788 4.305 8.436 41745232 113.801 1.138 8.435 10226699 113.802 5.079 8.434 19779584 113.837 3.065 7.658 17452718 113.839 3.061 6.698 7422274 113.843 2.546 7.658 48948872 113.881 6.702 7.658 256589568 113.883 7.659 6.700 288780000 113.886 2.546 6.700 18535358 114.884 4.008 8.715 11760209 114.906 2.522 8.715 52596484 114.909 8.954 8.715 25523282 114.913 6.746 8.717 5765327 114.915 4.559 8.714 31040290 114.922 7.047 8.715 33989640 114.993 4.121 8.714 10872431 114.993 4.199 8.714 9621242 115.383 3.883 8.176 18838216 115.396 3.970 8.174 38192252 115.402 4.446 8.178 18510724 115.703 7.188 8.957 4728100 115.706 4.008 8.958 39236892 115.708 8.956 8.957 577149824 115.709 3.626 8.957 72496592 115.713 7.524 8.957 22951902 115.717 8.723 8.957 24660378 115.799 4.120 8.958 56437612 115.799 4.201 8.958 23036424 115.976 1.801 6.989 6719024 115.983 3.142 6.989 18919014 115.984 4.802 6.986 42964412 115.991 7.663 6.988 50905228 115.991 3.929 6.988 18028746 115.991 3.752 6.989 12476557 115.991 3.301 6.989 10203024 115.993 2.363 6.989 77247704 115.994 3.539 6.989 36825532 115.997 7.291 6.988 105973320 116.000 1.506 6.988 9316127 116.000 0.987 6.990 6800103 116.000 0.723 6.988 13969020 117.076 4.512 8.355 131277544 117.077 3.067 8.355 113073992 117.078 1.829 8.355 66148312 117.078 1.655 8.355 33843728 117.078 2.546 8.355 79159320 117.079 0.639 8.355 55068176 117.080 4.075 8.355 41430044 117.083 9.288 8.357 12718097 117.335 0.740 8.617 25702872 117.335 3.518 8.617 71704024 117.335 3.274 8.616 47372412 117.336 3.208 8.617 59743916 117.340 5.280 8.617 120771976 117.341 1.333 8.617 60729392 117.346 7.194 8.617 36574108 117.920 0.783 9.257 5405777 117.924 0.916 9.261 9798271 117.929 2.457 9.261 44110408 117.930 5.987 9.260 25460738 117.932 2.216 9.261 30113212 117.932 2.022 9.259 8099763 117.933 4.224 9.261 49528988 117.934 4.978 9.262 7472906 117.935 6.644 9.261 40498740 117.937 3.757 9.261 80504872 117.938 9.730 9.261 45814104 117.943 1.848 9.261 7935956 117.948 2.729 9.260 13909353 117.953 8.431 9.262 8569119 118.784 2.559 9.291 8324237 118.785 2.196 9.290 28088026 118.790 0.875 9.291 28789300 118.791 4.076 9.291 187614512 118.791 4.301 9.290 190342960 118.792 0.658 9.291 29198122 118.794 8.211 9.291 41635544 118.796 3.273 9.291 12517485 118.804 4.091 8.734 7369678 118.805 3.038 9.292 15776031 118.809 5.244 9.291 18164360 118.809 8.743 9.291 14127084 118.809 9.286 8.276 11232658 118.814 1.761 9.291 5828740 118.816 0.748 8.734 21986246 118.816 1.339 8.732 10810414 118.827 5.554 8.734 108562664 118.828 5.302 8.731 24529512 118.830 2.022 8.734 33217860 118.830 1.759 8.734 30385568 118.830 1.591 8.734 62365928 118.831 8.067 8.733 25787094 118.835 0.638 8.733 15336968 118.839 1.675 8.274 20368844 118.846 3.067 8.272 22680852 118.852 1.269 8.271 5620348 118.854 5.245 8.273 228924896 118.855 0.640 8.273 98508416 118.855 4.073 8.273 29881714 118.864 1.437 8.274 5563800 118.877 4.640 8.270 34179712 118.878 1.228 8.734 7146624 118.884 2.548 8.275 6629514 118.894 2.034 8.273 14733611 118.896 8.986 7.301 7419320 118.908 1.328 9.405 6841848 118.914 0.503 7.297 15142088 118.914 4.580 7.297 4627366 118.916 4.786 7.298 67762216 118.916 6.983 7.298 123818936 118.918 0.994 7.297 19688850 118.918 1.509 7.297 27300060 118.918 1.798 7.297 75165376 118.923 0.981 9.403 5190678 118.924 2.363 7.297 13359120 118.925 2.894 9.404 27150538 118.927 4.704 9.404 120244928 118.928 0.710 7.297 17643472 118.929 3.135 9.404 39949232 118.930 6.836 7.300 18312852 118.930 2.546 9.404 78640880 118.931 3.750 7.297 19535560 118.932 5.628 9.404 28893132 118.932 9.212 9.405 50977944 118.933 6.873 9.404 17579334 118.937 7.630 9.403 13499629 118.939 0.735 9.403 11979618 118.940 3.752 9.403 6469192 118.944 7.203 9.402 9813122 118.947 3.293 9.404 19356880 118.950 3.932 7.297 8491873 118.951 3.537 7.299 7660620 118.961 4.182 7.289 4900025 119.017 3.340 9.403 18349160 119.068 8.717 7.043 42717628 119.075 4.284 7.041 27950968 119.078 2.689 7.043 75956376 119.079 2.016 7.042 7429942 119.079 4.557 7.042 23679542 119.080 3.287 7.043 33283776 119.080 6.744 7.044 57083068 119.083 3.450 7.042 15387577 119.086 2.523 7.043 13655807 119.088 6.409 7.041 7454745 119.104 4.009 7.044 5518942 119.200 4.529 7.039 12397606 120.089 1.057 8.474 131783720 120.089 4.085 8.474 133641688 120.091 3.826 8.474 61574192 120.092 2.039 8.474 148326784 120.096 4.311 8.474 49034056 120.099 3.955 9.058 14216412 120.103 4.180 9.057 14262567 120.112 0.497 9.057 53812128 120.114 5.247 9.057 115792312 120.116 0.871 9.057 91738312 120.117 3.068 9.057 72189192 120.117 5.084 9.058 41804860 120.119 1.767 9.057 53606232 120.119 0.770 9.057 25244048 120.134 0.031 9.058 4969335 120.135 1.189 9.057 7980452 120.149 4.774 9.058 12036216 120.515 1.826 9.280 21197440 120.515 2.625 9.280 35382416 120.516 4.476 9.280 211394432 120.518 1.318 9.280 42035396 120.518 1.649 9.280 86392592 120.519 1.509 9.281 16612436 120.520 2.190 9.280 17537302 120.521 0.764 9.280 8300798 120.521 0.666 9.282 10716620 120.523 -0.003 9.280 16800576 120.524 3.195 9.280 7288644 120.527 1.124 9.281 8932031 120.570 0.631 8.562 5166667 120.591 4.663 8.559 25471966 120.603 2.166 8.265 11967188 120.612 2.829 8.558 7164200 120.613 1.567 8.267 12947187 120.616 8.268 9.283 9206042 120.623 1.860 8.266 56681748 120.629 4.305 8.266 63759320 120.630 4.156 8.264 23762192 120.642 2.028 8.559 4252274 120.763 1.807 9.125 10072952 120.773 4.744 9.122 34277848 120.774 0.850 9.124 64356820 120.777 4.311 9.124 190112608 120.777 5.760 9.124 44133788 120.778 1.093 9.124 88396040 120.779 0.942 9.124 46514240 120.781 2.037 9.123 11372244 120.781 7.769 9.124 122692568 120.791 2.161 9.124 18907322 120.813 1.573 9.125 7525568 121.408 0.783 8.504 4732626 121.409 1.671 8.504 43893352 121.411 0.611 8.503 7614014 121.411 4.696 8.504 216238336 121.412 2.187 8.504 40406428 121.412 1.869 8.504 105454720 121.413 5.133 8.506 42334156 121.414 0.867 8.507 7258886 121.419 1.463 8.504 23036042 121.419 2.626 8.506 16446227 121.424 7.375 8.505 11872422 121.449 3.010 8.506 5525482 121.618 3.098 7.847 6345827 121.621 4.108 7.849 15381110 121.624 4.619 7.847 46767584 121.636 1.808 7.850 88701368 121.639 1.441 7.850 44524784 121.640 3.508 7.849 15160598 121.642 9.078 7.850 34279080 121.645 8.596 7.850 29649314 121.651 2.830 7.851 4734756 121.820 2.899 9.214 4585838 121.832 7.205 9.213 22438854 121.836 3.133 9.213 9701360 121.843 5.282 9.211 30151520 121.844 0.746 9.213 22400162 121.850 2.541 9.213 12179202 121.851 5.986 9.213 122018776 121.852 1.332 9.213 56075804 121.856 2.475 9.213 10127675 121.862 2.729 9.213 22227340 121.862 1.538 8.795 7944666 121.869 4.045 9.211 7143046 121.883 6.648 9.213 7229931 121.897 1.675 8.798 6121686 121.900 5.375 8.795 26408582 121.911 1.888 8.796 72757632 121.911 2.135 8.796 60334100 121.912 1.092 8.795 18620040 121.919 4.661 8.797 103723816 121.999 2.050 8.794 31558402 122.037 1.440 8.122 22185348 122.042 1.792 8.121 143842384 122.042 5.093 8.123 42862460 122.045 4.618 8.121 263808288 122.048 0.831 8.121 85421128 122.096 8.775 8.204 20078866 122.157 3.268 8.206 9272879 122.166 0.773 8.205 23184756 122.168 0.866 8.203 14580950 122.174 4.695 8.206 49474864 122.177 0.467 8.065 19099612 122.178 2.194 8.206 132245312 122.179 2.625 8.206 127744352 122.180 9.290 8.205 66653160 122.182 4.300 8.205 32806206 122.182 4.784 8.067 40916824 122.185 4.077 8.204 16711199 122.186 5.021 8.065 136717264 122.188 0.666 8.205 21055310 122.189 3.022 8.205 8471423 122.189 1.989 8.066 143659440 122.192 0.613 8.066 24104430 122.192 1.588 8.066 14367199 122.194 1.653 8.203 8784947 122.195 8.736 8.065 41800944 122.208 2.268 8.064 8769953 122.554 2.503 8.631 30826786 122.559 1.085 8.631 60037416 122.560 1.565 8.630 49912512 122.562 1.791 8.631 55559580 122.562 5.030 8.630 218822896 122.562 7.772 8.631 18142282 122.640 2.239 8.628 30856520 122.657 0.869 8.625 9810981 122.673 2.846 8.624 9841583 122.673 4.252 8.628 26004932 122.681 1.942 8.626 41537264 122.682 2.079 8.625 21021532 122.702 2.729 8.623 8519724 122.720 4.345 8.563 9316450 122.723 5.093 9.293 5863488 122.733 5.555 9.294 34440156 122.735 0.776 9.295 94128856 122.735 4.042 9.295 135341584 122.735 2.013 9.298 6263518 122.737 2.084 8.563 14582991 122.737 3.124 8.564 23407678 122.738 1.237 9.295 46231944 122.739 7.438 8.564 45843676 122.740 0.661 9.295 27278028 122.740 8.429 9.295 38900724 122.741 3.330 8.563 71244256 122.741 9.549 8.565 41408544 122.741 1.626 9.295 23410084 122.742 3.498 8.563 24109694 122.742 5.987 9.295 24544338 122.744 2.153 8.564 17186058 122.751 1.025 8.563 17690018 122.753 4.725 8.625 263909648 122.760 4.699 8.565 25826984 122.768 2.717 8.561 11235343 122.825 4.184 8.562 17728034 122.838 1.526 9.294 9414233 122.852 3.516 8.577 11367081 123.377 1.576 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16796918 125.508 0.311 9.109 16343397 125.521 0.004 9.173 9342646 125.626 1.036 8.960 40255448 125.634 4.348 8.961 339522112 125.638 2.155 8.960 19664132 125.638 3.095 8.961 19779208 125.641 2.711 8.961 33775780 125.809 5.623 9.554 12762002 125.813 8.566 9.554 18195444 125.819 6.873 9.560 7382666 125.834 5.375 9.553 136399984 125.835 1.041 9.553 37786080 125.846 4.354 9.552 24847764 125.847 2.152 9.553 51589688 125.852 3.327 9.552 5897710 126.320 3.104 9.074 5674098 126.380 2.916 9.081 20759790 126.382 7.848 9.084 35050860 126.384 0.825 9.080 7849958 126.384 5.304 9.083 193315712 126.385 1.389 9.083 19211228 126.386 5.092 9.083 17538390 126.387 1.847 9.083 25370696 126.389 1.501 9.081 12602919 126.389 4.859 9.084 29038410 126.391 1.309 9.084 20458982 126.392 1.789 9.083 20903972 126.393 2.587 9.083 41072528 126.397 4.644 9.081 4199495 126.415 7.246 9.083 6167100 126.470 1.787 8.372 10243189 126.475 1.930 8.373 62730712 126.476 0.879 8.375 80370704 126.476 0.810 8.373 76734664 126.478 4.177 8.373 211499552 126.478 5.247 8.373 44424660 126.486 3.067 8.374 14487571 127.079 3.956 8.674 12865387 127.090 1.073 8.675 29210420 127.091 1.189 8.675 32520724 127.092 1.521 8.676 38589756 127.095 4.182 8.676 27266410 127.096 0.885 8.676 16561889 127.096 4.576 8.676 138682784 127.102 1.790 8.676 81493040 127.138 0.743 8.679 10043344 128.342 4.079 9.137 37933792 128.346 1.943 9.138 7211870 128.346 9.128 9.137 98110440 128.383 8.595 9.136 5589066 128.432 4.849 9.139 52842244 128.473 8.200 8.753 5964720 128.481 0.667 8.747 20792898 128.484 0.478 8.747 9025145 128.487 8.748 8.748 870409024 128.488 0.872 8.749 61146828 128.488 0.773 8.749 95237216 128.488 2.196 8.748 98442168 128.488 5.082 8.749 185374048 128.493 4.186 8.748 24534804 128.499 9.284 8.748 10415802 128.505 1.764 8.749 12275556 129.357 2.016 9.443 8573536 129.396 0.982 9.446 20032266 129.405 0.746 9.444 14292858 129.411 0.817 9.448 12413870 129.412 4.093 9.444 121992264 129.414 0.311 9.444 37963316 129.417 7.628 9.444 66635736 129.418 1.615 9.444 52499424 129.418 1.340 9.445 38887576 129.422 5.554 9.444 35638572 129.450 0.626 9.444 10587106 129.499 3.985 9.446 22217402 130.796 7.442 10.171 111991000 130.797 3.626 10.171 25826254 130.798 7.526 10.172 43826648 130.798 4.011 10.171 7881854 130.805 3.085 10.170 4705252 131.308 1.458 8.824 9299676 131.319 3.548 8.828 12890226 131.320 4.781 8.828 30730594 131.321 0.668 8.827 69833632 131.321 5.246 8.825 32605878 131.324 4.187 8.827 162048320 131.325 1.681 8.827 61687920 131.326 1.271 8.827 14168811 ; 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 12.581 1.505 0.741 18612852 12.581 4.196 0.741 4242772 12.608 1.068 0.737 23614798 12.617 0.046 0.737 11682724 12.648 1.785 0.729 9424324 12.956 1.519 0.636 16948802 12.956 3.995 0.628 7670142 12.984 1.636 0.631 20598890 12.987 1.341 0.633 34185964 12.995 0.979 0.637 24881878 13.012 2.033 0.634 8955315 13.641 1.513 0.711 30641962 13.662 1.337 0.710 50090468 13.665 0.982 0.715 35083624 13.670 2.549 0.709 5388307 13.677 0.490 0.711 85977160 13.678 6.877 0.710 17372018 13.693 4.780 0.709 8438569 13.702 1.800 0.711 15084683 13.902 1.528 0.043 6648533 13.905 8.621 0.041 5492489 13.926 0.739 0.041 38857092 13.928 0.495 0.041 45753696 13.936 5.251 0.043 7939280 13.938 0.305 0.043 76867144 13.940 1.049 0.039 45394444 13.940 1.344 0.040 22271732 13.947 3.071 0.035 17517508 13.948 6.845 0.038 8035697 13.952 4.169 0.041 7448662 13.965 0.895 0.037 9382008 13.966 8.869 0.041 4963914 14.963 4.312 0.914 12474955 15.052 4.744 0.912 10079888 15.059 4.245 0.916 14835904 15.061 3.872 0.915 14773467 15.061 9.118 0.917 7993752 15.065 4.574 0.915 27235264 15.066 1.777 0.916 31039690 15.068 2.167 0.915 62920508 15.071 1.849 0.917 34259540 15.072 1.129 0.919 111921384 15.075 3.760 0.916 30344558 15.975 1.330 0.652 42410376 15.977 1.593 0.654 32689906 15.979 2.220 0.652 19451184 15.979 2.582 0.653 6268882 15.981 0.485 0.652 108858040 15.982 1.865 0.653 13352970 15.985 0.005 0.654 25003518 15.996 1.226 0.654 47332984 16.002 1.976 0.652 16012133 16.018 2.916 0.660 10022070 16.037 9.290 0.656 8238320 16.905 0.323 2.048 12934836 17.032 0.737 2.049 8847150 17.364 0.920 1.867 48679120 17.381 0.478 1.869 14482069 17.381 7.257 1.869 7920993 17.385 0.007 1.868 14179553 17.397 3.761 1.866 16679798 17.400 1.134 1.866 29851330 17.400 1.244 1.865 32458694 17.400 1.435 1.867 27808536 17.400 2.923 1.869 2717200 17.403 5.097 1.861 8277790 17.409 2.206 1.873 28691172 17.415 8.431 1.866 16223770 17.425 0.653 1.867 35137040 17.427 9.081 1.866 13545386 17.446 2.591 1.867 11703278 17.643 2.044 0.320 14429964 17.675 8.607 0.315 5849662 17.678 9.439 0.319 14463716 17.679 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7207340 21.232 1.801 0.763 62485400 21.245 5.096 0.762 28993778 21.252 4.143 0.867 37906972 21.261 1.924 0.867 82978768 21.302 4.304 0.882 56830684 21.343 9.058 0.879 19666504 21.343 9.058 0.879 19666504 21.403 8.730 0.873 27604884 21.410 1.761 0.880 107601296 21.501 5.090 0.879 52960884 21.508 3.018 0.879 22733632 21.557 4.624 0.836 9482484 21.570 8.994 1.189 13904136 21.576 1.802 0.838 103911056 21.579 3.953 1.191 71997504 21.584 5.097 0.840 42498848 21.592 4.583 1.192 33813368 21.594 8.123 0.838 34699364 21.597 4.778 1.188 15478487 21.603 1.681 1.193 28481160 21.624 5.311 0.838 13679595 21.628 8.674 1.192 16221464 21.628 3.114 0.838 15696430 21.918 7.774 1.085 59942244 21.921 2.043 1.082 109059520 21.923 8.631 1.087 16493042 21.924 9.121 1.082 19874716 21.939 5.037 1.084 16613597 22.061 4.311 1.079 43239304 22.064 3.881 1.150 50798976 22.068 9.161 1.146 15599042 22.070 5.073 1.151 36763024 22.195 2.508 1.078 37536032 22.400 5.025 1.058 7071489 22.405 4.774 1.054 18551384 22.410 4.315 1.057 50033500 22.410 2.041 1.058 103706440 22.440 2.505 1.058 56745748 22.447 2.970 1.057 20278412 22.450 7.259 0.610 23895722 22.452 1.601 0.608 7487332 22.455 1.977 0.612 59194832 22.458 2.920 0.613 26678670 22.459 8.479 1.056 57562300 22.460 7.157 1.057 10080915 22.461 5.028 0.611 47343104 22.463 8.074 0.614 7105066 22.467 0.004 0.613 64775416 22.468 8.646 0.610 18632040 22.490 2.598 0.613 10626563 22.500 1.575 1.058 34996572 22.632 2.192 0.613 9658435 22.983 8.213 0.773 5501048 22.990 0.000 0.774 30882982 23.031 2.630 0.773 26876732 23.035 8.751 0.773 58222056 23.036 2.199 0.773 84844952 23.042 4.193 0.773 36165720 23.042 5.087 0.772 15022266 23.050 4.492 0.773 5630087 23.061 1.507 0.773 34378380 23.085 9.287 0.776 5803524 23.098 1.327 0.775 49096424 23.139 9.292 0.677 10409472 23.157 4.510 0.672 6432318 23.161 8.759 0.677 14437436 23.163 2.200 0.677 70955736 23.170 4.189 0.677 35430472 23.178 8.830 0.677 23583814 23.184 8.250 0.679 8521123 23.187 1.517 0.678 21252264 23.191 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3.983 6155862 63.018 0.643 3.986 12602765 63.036 1.344 3.986 15227218 63.059 0.980 3.986 18115752 63.067 9.442 3.984 12409616 63.070 0.833 3.985 45345156 63.074 1.625 3.986 13241967 63.198 7.179 3.518 21787314 63.220 7.180 3.212 8892043 63.225 8.616 3.212 21578300 63.227 8.617 3.517 24020772 63.227 7.648 3.212 7825405 63.232 3.220 3.518 128246992 63.240 8.961 4.122 15719773 63.244 7.654 3.517 7483615 63.248 0.751 3.518 9557652 63.251 3.522 3.213 131266336 63.282 0.767 3.210 4891037 63.290 7.522 4.126 5451693 63.488 4.447 3.824 45123272 63.569 8.331 3.853 6952940 63.602 4.310 3.881 181552496 63.608 3.883 4.312 193530112 63.609 4.574 3.880 44424984 63.626 4.574 4.314 48161244 63.637 0.954 3.883 45335792 63.643 9.008 3.882 13882463 63.650 4.774 4.314 18402034 63.676 7.776 4.315 8042215 63.691 1.582 4.316 11810664 63.696 4.439 3.861 64952036 63.702 1.074 4.316 82269744 63.702 0.963 4.314 23701066 63.705 5.760 4.316 43053704 63.708 9.121 4.316 81145776 63.711 2.037 4.316 18695922 63.746 8.475 4.315 19086962 64.170 9.015 4.317 15212985 71.089 4.580 3.955 21587150 71.099 8.682 3.952 5754783 71.138 1.195 3.954 61328524 71.146 1.761 3.950 8825039 71.148 0.880 3.954 28078192 71.151 8.986 3.953 32193514 71.154 4.776 3.955 16706266 72.194 8.438 3.881 6471625 72.237 9.173 3.881 13887492 72.252 1.161 3.882 55095684 72.273 5.081 3.883 27968438 ; save_ save_Cnoesy_arom_600.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY arom' _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 113.787 4.134 7.524 138998 113.827 8.964 7.519 189758 113.847 7.192 7.520 1537226 113.864 7.522 7.522 15377160 113.867 10.174 7.522 456576 113.915 3.626 7.524 303429 117.402 4.009 6.401 198254 117.408 1.547 6.401 195206 117.420 1.058 6.403 236526 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