data_30660 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the nodule-specific cysteine-rich peptide NCR044 from Medicago truncatula ; _BMRB_accession_number 30660 _BMRB_flat_file_name bmr30660.str _Entry_type original _Submission_date 2019-08-29 _Accession_date 2019-08-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko G. W. . 2 Shah D. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 203 "13C chemical shifts" 160 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-06 update BMRB 'update entry citation' 2019-10-04 original author 'original release' stop_ _Original_release_date 2019-10-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antifungal symbiotic peptide NCR044 exhibits unique structure and multifaceted mechanisms of action that confer plant protection ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32571919 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Velivelli Siva . . 2 Czymmek Kirk J. . 3 Li Hui . . 4 Shaw Jared B. . 5 Buchko Garry W. . 6 Shah Dilip M. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 27 _Journal_ISSN 1091-6490 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16043 _Page_last 16054 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Putative Late nodulin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4329.222 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; AFIQLSKPCISDKECSIVKN YRARCRKGYCVRRRIR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 ILE 4 GLN 5 LEU 6 SER 7 LYS 8 PRO 9 CYS 10 ILE 11 SER 12 ASP 13 LYS 14 GLU 15 CYS 16 SER 17 ILE 18 VAL 19 LYS 20 ASN 21 TYR 22 ARG 23 ALA 24 ARG 25 CYS 26 ARG 27 LYS 28 GLY 29 TYR 30 CYS 31 VAL 32 ARG 33 ARG 34 ARG 35 ILE 36 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_1 'Barrel medic' 3880 Eukaryota Viridiplantae Medicago truncatula MtrunA17_Chr7g0216231 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium chloride, 20 mM sodium acetate, 1 mM [U-99% 13C; U-99% 15N] DEF19, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 50 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium chloride, 20 mM sodium acetate, 1 mM [U-99% 13C; U-99% 15N] DEF19-2, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 50 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Sparky _Version 3.13 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_Deuterium_exchange_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'Deuterium exchange' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 2 mM pH 5.4 0.1 pH pressure 1 . atm temperature 293 0.25 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D C(CO)NH' '2D 1H-13C HSQC aliphatic' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 'Deuterium exchange' '3D 1H-15N NOESY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.05 0.02 1 2 1 1 ALA HB H 1.53 0.02 1 3 1 1 ALA C C 173.0 0.2 1 4 1 1 ALA CA C 51.7 0.2 1 5 1 1 ALA CB C 19.5 0.2 1 6 2 2 PHE H H 8.67 0.02 1 7 2 2 PHE HA H 4.72 0.02 1 8 2 2 PHE HB2 H 3.05 0.02 2 9 2 2 PHE HB3 H 3.05 0.02 2 10 2 2 PHE HD1 H 7.26 0.02 3 11 2 2 PHE HD2 H 7.26 0.02 3 12 2 2 PHE HE1 H 7.36 0.02 3 13 2 2 PHE HE2 H 7.36 0.02 3 14 2 2 PHE HZ H 7.32 0.02 1 15 2 2 PHE C C 174.9 0.2 1 16 2 2 PHE CA C 57.6 0.2 1 17 2 2 PHE CB C 39.6 0.2 1 18 2 2 PHE CD1 C 131.8 0.2 3 19 2 2 PHE CD2 C 131.8 0.2 3 20 2 2 PHE CE1 C 131.5 0.2 3 21 2 2 PHE CE2 C 131.5 0.2 3 22 2 2 PHE CZ C 129.9 0.2 1 23 2 2 PHE N N 120.2 0.2 1 24 3 3 ILE H H 8.21 0.02 1 25 3 3 ILE HA H 4.09 0.02 1 26 3 3 ILE HB H 1.72 0.02 1 27 3 3 ILE HG12 H 1.44 0.02 2 28 3 3 ILE HG13 H 1.12 0.02 2 29 3 3 ILE HG2 H 0.82 0.02 1 30 3 3 ILE HD1 H 0.83 0.02 1 31 3 3 ILE CA C 60.4 0.2 1 32 3 3 ILE CB C 39.0 0.2 1 33 3 3 ILE CG1 C 27.2 0.2 1 34 3 3 ILE CG2 C 17.0 0.2 1 35 3 3 ILE CD1 C 12.9 0.2 1 36 3 3 ILE N N 124.6 0.2 1 37 4 4 GLN H H 8.46 0.02 1 38 4 4 GLN HA H 4.28 0.02 1 39 4 4 GLN HB2 H 2.05 0.02 2 40 4 4 GLN HB3 H 1.95 0.02 2 41 4 4 GLN HG2 H 2.31 0.02 2 42 4 4 GLN HG3 H 2.31 0.02 2 43 4 4 GLN HE21 H 7.79 0.02 2 44 4 4 GLN HE22 H 6.91 0.02 2 45 4 4 GLN CA C 55.3 0.2 1 46 4 4 GLN CB C 29.6 0.2 1 47 4 4 GLN CG C 33.7 0.2 1 48 4 4 GLN N N 125.3 0.2 1 49 4 4 GLN NE2 N 112.2 0.2 1 50 5 5 LEU H H 8.46 0.02 1 51 5 5 LEU HA H 4.37 0.02 1 52 5 5 LEU HB2 H 1.67 0.02 2 53 5 5 LEU HB3 H 1.58 0.02 2 54 5 5 LEU HG H 1.63 0.02 1 55 5 5 LEU HD1 H 0.90 0.02 2 56 5 5 LEU HD2 H 0.83 0.02 2 57 5 5 LEU C C 177.2 0.2 1 58 5 5 LEU CA C 54.9 0.2 1 59 5 5 LEU CB C 42.4 0.2 1 60 5 5 LEU CG C 26.5 0.2 1 61 5 5 LEU CD1 C 24.9 0.2 2 62 5 5 LEU CD2 C 23.2 0.2 2 63 5 5 LEU N N 125.3 0.2 1 64 6 6 SER H H 8.34 0.02 1 65 6 6 SER HA H 4.54 0.02 1 66 6 6 SER HB2 H 3.88 0.02 2 67 6 6 SER HB3 H 3.81 0.02 2 68 6 6 SER C C 173.2 0.2 1 69 6 6 SER CA C 57.9 0.2 1 70 6 6 SER CB C 63.8 0.2 1 71 6 6 SER N N 116.5 0.2 1 72 7 7 LYS H H 8.46 0.02 1 73 7 7 LYS HA H 4.74 0.02 1 74 7 7 LYS HB2 H 1.77 0.02 2 75 7 7 LYS HB3 H 1.77 0.02 2 76 7 7 LYS CA C 53.7 0.2 1 77 7 7 LYS CB C 33.7 0.2 1 78 7 7 LYS N N 124.3 0.2 1 79 8 8 PRO HA H 4.73 0.02 1 80 8 8 PRO HB2 H 2.12 0.02 2 81 8 8 PRO HB3 H 1.79 0.02 2 82 8 8 PRO HG2 H 2.04 0.02 2 83 8 8 PRO HG3 H 2.02 0.02 2 84 8 8 PRO HD2 H 4.01 0.02 2 85 8 8 PRO HD3 H 3.71 0.02 2 86 8 8 PRO C C 175.7 0.2 1 87 8 8 PRO CA C 62.1 0.2 1 88 8 8 PRO CB C 32.5 0.2 1 89 8 8 PRO CG C 27.4 0.2 1 90 8 8 PRO CD C 50.9 0.2 1 91 9 9 CYS H H 8.06 0.02 1 92 9 9 CYS HA H 4.86 0.02 1 93 9 9 CYS HB2 H 3.24 0.02 2 94 9 9 CYS HB3 H 2.96 0.02 2 95 9 9 CYS C C 173.5 0.2 1 96 9 9 CYS CA C 54.0 0.2 1 97 9 9 CYS CB C 45.6 0.2 1 98 9 9 CYS N N 115.7 0.2 1 99 10 10 ILE H H 9.26 0.02 1 100 10 10 ILE HA H 4.27 0.02 1 101 10 10 ILE HB H 1.99 0.02 1 102 10 10 ILE HG12 H 1.37 0.02 2 103 10 10 ILE HG13 H 1.21 0.02 2 104 10 10 ILE HG2 H 0.89 0.02 1 105 10 10 ILE HD1 H 0.81 0.02 1 106 10 10 ILE C C 175.7 0.2 1 107 10 10 ILE CA C 61.3 0.2 1 108 10 10 ILE CB C 39.4 0.2 1 109 10 10 ILE CG1 C 27.1 0.2 1 110 10 10 ILE CG2 C 17.5 0.2 1 111 10 10 ILE CD1 C 13.1 0.2 1 112 10 10 ILE N N 116.8 0.2 1 113 11 11 SER H H 8.23 0.02 1 114 11 11 SER HA H 4.82 0.02 1 115 11 11 SER HB2 H 4.13 0.02 2 116 11 11 SER HB3 H 3.83 0.02 2 117 11 11 SER C C 173.1 0.2 1 118 11 11 SER CA C 56.2 0.2 1 119 11 11 SER CB C 66.3 0.2 1 120 11 11 SER N N 116.4 0.2 1 121 12 12 ASP H H 8.92 0.02 1 122 12 12 ASP HA H 4.12 0.02 1 123 12 12 ASP HB2 H 2.84 0.02 2 124 12 12 ASP HB3 H 2.70 0.02 2 125 12 12 ASP C C 175.9 0.2 1 126 12 12 ASP CA C 58.0 0.2 1 127 12 12 ASP CB C 40.4 0.2 1 128 12 12 ASP N N 121.7 0.2 1 129 13 13 LYS H H 8.17 0.02 1 130 13 13 LYS HA H 4.09 0.02 1 131 13 13 LYS HB2 H 1.83 0.02 2 132 13 13 LYS HB3 H 1.83 0.02 2 133 13 13 LYS HG2 H 1.46 0.02 2 134 13 13 LYS HG3 H 1.46 0.02 2 135 13 13 LYS HD2 H 1.70 0.02 2 136 13 13 LYS HD3 H 1.70 0.02 2 137 13 13 LYS HE2 H 3.00 0.02 2 138 13 13 LYS HE3 H 3.00 0.02 2 139 13 13 LYS C C 177.9 0.2 1 140 13 13 LYS CA C 58.6 0.2 1 141 13 13 LYS CB C 31.9 0.2 1 142 13 13 LYS CG C 24.6 0.2 1 143 13 13 LYS CD C 28.9 0.2 1 144 13 13 LYS CE C 42.1 0.2 1 145 13 13 LYS N N 118.0 0.2 1 146 14 14 GLU H H 7.52 0.02 1 147 14 14 GLU HA H 4.20 0.02 1 148 14 14 GLU HB2 H 2.23 0.02 2 149 14 14 GLU HB3 H 2.23 0.02 2 150 14 14 GLU HG2 H 2.38 0.02 2 151 14 14 GLU HG3 H 2.26 0.02 2 152 14 14 GLU C C 176.6 0.2 1 153 14 14 GLU CA C 58.0 0.2 1 154 14 14 GLU CB C 30.6 0.2 1 155 14 14 GLU CG C 37.8 0.2 1 156 14 14 GLU N N 116.4 0.2 1 157 15 15 CYS H H 7.60 0.02 1 158 15 15 CYS HA H 4.83 0.02 1 159 15 15 CYS HB2 H 3.09 0.02 2 160 15 15 CYS HB3 H 2.72 0.02 2 161 15 15 CYS C C 174.7 0.2 1 162 15 15 CYS CA C 53.5 0.2 1 163 15 15 CYS CB C 38.0 0.2 1 164 15 15 CYS N N 116.2 0.2 1 165 16 16 SER H H 8.20 0.02 1 166 16 16 SER HA H 4.38 0.02 1 167 16 16 SER HB2 H 3.91 0.02 2 168 16 16 SER HB3 H 3.91 0.02 2 169 16 16 SER C C 173.7 0.2 1 170 16 16 SER CA C 59.3 0.2 1 171 16 16 SER CB C 63.4 0.2 1 172 16 16 SER N N 117.8 0.2 1 173 17 17 ILE H H 8.03 0.02 1 174 17 17 ILE HA H 4.21 0.02 1 175 17 17 ILE HB H 1.90 0.02 1 176 17 17 ILE HG12 H 1.52 0.02 2 177 17 17 ILE HG13 H 1.18 0.02 2 178 17 17 ILE HG2 H 0.92 0.02 1 179 17 17 ILE HD1 H 0.91 0.02 1 180 17 17 ILE C C 175.8 0.2 1 181 17 17 ILE CA C 61.4 0.2 1 182 17 17 ILE CB C 38.8 0.2 1 183 17 17 ILE CG1 C 27.4 0.2 1 184 17 17 ILE CG2 C 17.6 0.2 1 185 17 17 ILE CD1 C 13.3 0.2 1 186 17 17 ILE N N 120.3 0.2 1 187 18 18 VAL H H 8.13 0.02 1 188 18 18 VAL HA H 4.17 0.02 1 189 18 18 VAL HB H 1.95 0.02 1 190 18 18 VAL HG1 H 0.88 0.02 2 191 18 18 VAL HG2 H 0.88 0.02 2 192 18 18 VAL C C 173.4 0.2 1 193 18 18 VAL CA C 61.4 0.2 1 194 18 18 VAL CB C 33.6 0.2 1 195 18 18 VAL CG1 C 21.4 0.2 2 196 18 18 VAL CG2 C 21.4 0.2 2 197 18 18 VAL N N 124.0 0.2 1 198 19 19 LYS H H 8.56 0.02 1 199 19 19 LYS HA H 4.08 0.02 1 200 19 19 LYS HB2 H 1.82 0.02 2 201 19 19 LYS HB3 H 1.82 0.02 2 202 19 19 LYS C C 176.6 0.2 1 203 19 19 LYS CA C 57.6 0.2 1 204 19 19 LYS CB C 32.0 0.2 1 205 19 19 LYS CG C 24.9 0.2 1 206 19 19 LYS CD C 29.1 0.2 1 207 19 19 LYS CE C 41.9 0.2 1 208 19 19 LYS N N 124.8 0.2 1 209 20 20 ASN H H 8.64 0.02 1 210 20 20 ASN HA H 4.34 0.02 1 211 20 20 ASN HB2 H 3.01 0.02 2 212 20 20 ASN HB3 H 2.94 0.02 2 213 20 20 ASN HD21 H 7.58 0.02 2 214 20 20 ASN HD22 H 7.03 0.02 2 215 20 20 ASN C C 173.5 0.2 1 216 20 20 ASN CA C 54.9 0.2 1 217 20 20 ASN CB C 37.4 0.2 1 218 20 20 ASN N N 114.6 0.2 1 219 20 20 ASN ND2 N 112.6 0.2 1 220 21 21 TYR H H 8.02 0.02 1 221 21 21 TYR HA H 4.93 0.02 1 222 21 21 TYR HB2 H 2.90 0.02 2 223 21 21 TYR HB3 H 2.90 0.02 2 224 21 21 TYR HD1 H 7.01 0.02 3 225 21 21 TYR HD2 H 7.01 0.02 3 226 21 21 TYR HE1 H 6.81 0.02 3 227 21 21 TYR HE2 H 6.81 0.02 3 228 21 21 TYR C C 174.7 0.2 1 229 21 21 TYR CA C 57.1 0.2 1 230 21 21 TYR CB C 40.8 0.2 1 231 21 21 TYR CD1 C 133.4 0.2 3 232 21 21 TYR CD2 C 133.4 0.2 3 233 21 21 TYR CE1 C 117.8 0.2 3 234 21 21 TYR CE2 C 117.8 0.2 3 235 21 21 TYR N N 117.1 0.2 1 236 22 22 ARG H H 8.77 0.02 1 237 22 22 ARG HA H 4.54 0.02 1 238 22 22 ARG HB2 H 1.82 0.02 2 239 22 22 ARG HB3 H 1.72 0.02 2 240 22 22 ARG HG2 H 1.63 0.02 2 241 22 22 ARG HG3 H 1.63 0.02 2 242 22 22 ARG C C 175.0 0.2 1 243 22 22 ARG CA C 55.2 0.2 1 244 22 22 ARG CB C 31.5 0.2 1 245 22 22 ARG CG C 27.2 0.2 1 246 22 22 ARG CD C 43.1 0.2 1 247 22 22 ARG N N 121.1 0.2 1 248 23 23 ALA H H 8.65 0.02 1 249 23 23 ALA HA H 5.14 0.02 1 250 23 23 ALA HB H 1.33 0.02 1 251 23 23 ALA C C 175.7 0.2 1 252 23 23 ALA CA C 50.9 0.2 1 253 23 23 ALA CB C 21.8 0.2 1 254 23 23 ALA N N 127.1 0.2 1 255 24 24 ARG H H 8.61 0.02 1 256 24 24 ARG HA H 4.45 0.02 1 257 24 24 ARG HB2 H 1.68 0.02 2 258 24 24 ARG HB3 H 1.68 0.02 2 259 24 24 ARG HG2 H 1.53 0.02 2 260 24 24 ARG HG3 H 1.53 0.02 2 261 24 24 ARG HD2 H 3.18 0.02 2 262 24 24 ARG HD3 H 3.18 0.02 2 263 24 24 ARG C C 173.2 0.2 1 264 24 24 ARG CA C 53.6 0.2 1 265 24 24 ARG CB C 33.7 0.2 1 266 24 24 ARG CG C 26.7 0.2 1 267 24 24 ARG CD C 43.3 0.2 1 268 24 24 ARG N N 117.7 0.2 1 269 25 25 CYS H H 9.44 0.02 1 270 25 25 CYS HA H 4.83 0.02 1 271 25 25 CYS HB2 H 2.82 0.02 2 272 25 25 CYS HB3 H 2.66 0.02 2 273 25 25 CYS C C 174.0 0.2 1 274 25 25 CYS CA C 55.6 0.2 1 275 25 25 CYS CB C 40.3 0.2 1 276 25 25 CYS N N 122.6 0.2 1 277 26 26 ARG H H 9.30 0.02 1 278 26 26 ARG HA H 4.70 0.02 1 279 26 26 ARG HB2 H 1.84 0.02 2 280 26 26 ARG HB3 H 1.61 0.02 2 281 26 26 ARG C C 174.5 0.2 1 282 26 26 ARG CA C 54.6 0.2 1 283 26 26 ARG CB C 32.6 0.2 1 284 26 26 ARG CG C 27.0 0.2 1 285 26 26 ARG CD C 43.2 0.2 1 286 26 26 ARG N N 131.2 0.2 1 287 27 27 LYS H H 9.48 0.02 1 288 27 27 LYS HA H 3.88 0.02 1 289 27 27 LYS HB2 H 2.10 0.02 2 290 27 27 LYS HB3 H 1.91 0.02 2 291 27 27 LYS HG2 H 1.46 0.02 2 292 27 27 LYS HG3 H 1.46 0.02 2 293 27 27 LYS HD2 H 1.72 0.02 2 294 27 27 LYS HD3 H 1.72 0.02 2 295 27 27 LYS HE2 H 3.01 0.02 2 296 27 27 LYS HE3 H 3.01 0.02 2 297 27 27 LYS C C 176.0 0.2 1 298 27 27 LYS CA C 56.7 0.2 1 299 27 27 LYS CB C 30.1 0.2 1 300 27 27 LYS CG C 25.2 0.2 1 301 27 27 LYS CD C 29.2 0.2 1 302 27 27 LYS CE C 41.9 0.2 1 303 27 27 LYS N N 125.6 0.2 1 304 28 28 GLY H H 7.96 0.02 1 305 28 28 GLY HA2 H 3.98 0.02 2 306 28 28 GLY HA3 H 3.87 0.02 2 307 28 28 GLY C C 173.3 0.2 1 308 28 28 GLY CA C 45.4 0.2 1 309 28 28 GLY N N 102.3 0.2 1 310 29 29 TYR H H 7.77 0.02 1 311 29 29 TYR HA H 5.10 0.02 1 312 29 29 TYR HB2 H 2.98 0.02 2 313 29 29 TYR HB3 H 2.62 0.02 2 314 29 29 TYR HD1 H 7.03 0.02 3 315 29 29 TYR HD2 H 7.03 0.02 3 316 29 29 TYR HE1 H 6.81 0.02 3 317 29 29 TYR HE2 H 6.81 0.02 3 318 29 29 TYR C C 175.3 0.2 1 319 29 29 TYR CA C 57.4 0.2 1 320 29 29 TYR CB C 42.5 0.2 1 321 29 29 TYR CD1 C 133.6 0.2 3 322 29 29 TYR CD2 C 133.6 0.2 3 323 29 29 TYR CE1 C 117.8 0.2 3 324 29 29 TYR CE2 C 117.8 0.2 3 325 29 29 TYR N N 118.5 0.2 1 326 30 30 CYS H H 8.86 0.02 1 327 30 30 CYS HA H 5.12 0.02 1 328 30 30 CYS HB2 H 2.90 0.02 2 329 30 30 CYS HB3 H 2.84 0.2 2 330 30 30 CYS C C 175.2 0.2 1 331 30 30 CYS CA C 55.2 0.2 1 332 30 30 CYS CB C 39.5 0.2 1 333 30 30 CYS N N 120.2 0.2 1 334 31 31 VAL H H 9.44 0.02 1 335 31 31 VAL HA H 4.53 0.02 1 336 31 31 VAL HB H 2.14 0.02 1 337 31 31 VAL HG1 H 1.00 0.02 2 338 31 31 VAL HG2 H 0.97 0.02 2 339 31 31 VAL C C 175.1 0.2 1 340 31 31 VAL CA C 61.0 0.2 1 341 31 31 VAL CB C 34.5 0.2 1 342 31 31 VAL CG1 C 21.4 0.2 2 343 31 31 VAL CG2 C 20.9 0.2 2 344 31 31 VAL N N 123.3 0.2 1 345 32 32 ARG H H 8.79 0.02 1 346 32 32 ARG HA H 4.90 0.02 1 347 32 32 ARG HB2 H 1.68 0.02 2 348 32 32 ARG HB3 H 1.68 0.02 2 349 32 32 ARG HG2 H 1.55 0.02 2 350 32 32 ARG HG3 H 1.55 0.02 2 351 32 32 ARG C C 175.5 0.2 1 352 32 32 ARG CA C 55.7 0.2 1 353 32 32 ARG CB C 32.3 0.2 1 354 32 32 ARG CG C 27.4 0.2 1 355 32 32 ARG CD C 43.2 0.2 1 356 32 32 ARG N N 124.2 0.2 1 357 33 33 ARG H H 8.58 0.02 1 358 33 33 ARG HA H 4.55 0.02 1 359 33 33 ARG C C 175.0 0.2 1 360 33 33 ARG CA C 55.5 0.2 1 361 33 33 ARG CB C 32.4 0.2 1 362 33 33 ARG CG C 27.2 0.2 1 363 33 33 ARG CD C 43.3 0.2 1 364 33 33 ARG N N 122.4 0.2 1 365 34 34 ARG H H 8.76 0.02 1 366 34 34 ARG HA H 4.05 0.02 1 367 34 34 ARG HB2 H 1.76 0.02 2 368 34 34 ARG HB3 H 1.62 0.02 2 369 34 34 ARG HG2 H 1.47 0.02 2 370 34 34 ARG HG3 H 1.47 0.02 2 371 34 34 ARG C C 176.0 0.2 1 372 34 34 ARG CA C 56.4 0.2 1 373 34 34 ARG CB C 30.8 0.2 1 374 34 34 ARG CG C 27.4 0.2 1 375 34 34 ARG CD C 43.2 0.2 1 376 34 34 ARG N N 125.4 0.2 1 377 35 35 ILE H H 8.34 0.02 1 378 35 35 ILE HA H 4.09 0.02 1 379 35 35 ILE HB H 1.79 0.02 1 380 35 35 ILE HG12 H 1.37 0.02 2 381 35 35 ILE HG13 H 1.04 0.02 2 382 35 35 ILE HG2 H 0.88 0.02 1 383 35 35 ILE HD1 H 0.82 0.02 1 384 35 35 ILE C C 175.0 0.2 1 385 35 35 ILE CA C 61.8 0.2 1 386 35 35 ILE CB C 38.8 0.2 1 387 35 35 ILE CG1 C 27.5 0.2 1 388 35 35 ILE CG2 C 17.5 0.2 1 389 35 35 ILE CD1 C 13.2 0.2 1 390 35 35 ILE N N 123.7 0.2 1 391 36 36 ARG H H 7.85 0.02 1 392 36 36 ARG HA H 4.11 0.02 1 393 36 36 ARG HB2 H 1.82 0.02 2 394 36 36 ARG HB3 H 1.72 0.02 2 395 36 36 ARG HG2 H 1.57 0.02 2 396 36 36 ARG HG3 H 1.57 0.02 2 397 36 36 ARG CA C 57.4 0.2 1 398 36 36 ARG CB C 31.6 0.2 1 399 36 36 ARG N N 127.7 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details 'side chain to side chain NOEs were taken from the spectra in 100% D2O' _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 H H-aliphatic 3 C C-aliphatic stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30660 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 6 >> _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details 'side chain to side chain NOEs were taken from the spectra in 100% D2O' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >># Number of peaks 269 >>#FORMAT cyana3D >>#INAME 1 H >>#INAME 2 h >>#INAME 3 C >>#CYANAFORMAT HhC >>#TOLERANCE 0.02 0.02 0.25 >> 1 3.711 4.741 50.916 1 U 1.82e+06 0 e 0 0 0 0 0 >> 2 4.009 4.740 50.923 1 U 2.16e+06 0 e 0 0 0 0 0 >> 3 3.713 4.005 50.919 1 U 5.39e+06 0 e 0 0 0 0 0 >> 4 4.009 3.713 50.911 1 U 5.01e+06 0 e 0 0 0 0 0 >> 5 4.009 2.021 50.945 1 U 9.21e+05 0 e 0 0 0 0 0 >> 6 3.710 2.013 50.957 1 U 9.92e+05 0 e 0 0 0 0 0 >> 7 3.708 1.771 50.919 1 U 7.99e+05 0 e 0 0 0 0 0 >> 8 4.006 1.774 50.964 1 U 4.49e+05 0 e 0 0 0 0 0 >> 9 5.140 4.906 50.915 1 U 1.42e+06 0 e 0 0 0 0 0 >> 10 5.141 1.326 50.936 1 U 2.31e+06 0 e 0 0 0 0 0 >> 11 4.739 4.009 53.696 1 U 2.25e+06 0 e 0 0 0 0 0 >> 12 4.738 3.714 53.708 1 U 1.71e+06 0 e 0 0 0 0 0 >> 13 4.740 1.757 53.699 1 U 1.64e+06 0 e 0 0 0 0 0 >> 14 4.738 1.483 53.731 1 U 5.55e+05 0 e 0 0 0 0 0 >> 15 4.442 1.686 53.634 1 U 6.36e+05 0 e 0 0 0 0 0 >> 16 4.444 3.161 53.638 1 U 2.27e+05 0 e 0 0 0 0 0 >> 17 4.374 1.587 54.913 1 U 1.27e+06 0 e 0 0 0 0 0 >> 18 4.375 0.818 54.918 1 U 1.59e+06 0 e 0 0 0 0 0 >> 19 4.339 2.946 54.927 1 U 1.14e+06 0 e 0 0 0 0 0 >> 20 4.339 3.005 54.950 1 U 8.94e+05 0 e 0 0 0 0 0 >> 21 4.275 2.307 55.303 1 U 8.19e+05 0 e 0 0 0 0 0 >> 22 4.277 2.043 55.334 1 U 9.97e+05 0 e 0 0 0 0 0 >> 23 4.276 1.956 55.295 1 U 5.89e+05 0 e 0 0 0 0 0 >> 24 5.111 4.824 55.201 1 U 1.29e+06 0 e 0 0 0 0 0 >> 25 5.107 2.841 55.201 1 U 9.56e+05 0 e 0 0 0 0 0 >> 26 4.530 1.733 55.201 1 U 4.27e+05 0 e 0 0 0 0 0 >> 27 3.879 1.448 56.724 1 U 1.32e+06 0 e 0 0 0 0 0 >> 28 3.878 1.919 56.747 1 U 7.21e+05 0 e 0 0 0 0 0 >> 29 3.879 2.092 56.723 1 U 1.46e+06 0 e 0 0 0 0 0 >> 30 4.933 4.032 57.046 1 U 7.99e+05 0 e 0 0 0 0 0 >> 31 4.932 2.889 57.066 1 U 1.86e+06 0 e 0 0 0 0 0 >> 32 4.935 6.982 57.076 1 U 3.62e+05 0 e 0 0 0 0 0 >> 33 5.089 2.616 57.435 1 U 5.8e+05 0 e 0 0 0 0 0 >> 34 5.098 2.973 57.438 1 U 1.36e+06 0 e 0 0 0 0 0 >> 35 5.097 7.001 57.432 1 U 5.73e+05 0 e 0 0 0 0 0 >> 36 5.100 4.742 57.451 1 U 1.24e+06 0 e 0 0 0 0 0 >> 37 4.071 1.795 57.740 1 U 1.51e+06 0 e 0 0 0 0 0 >> 38 4.074 1.446 57.778 1 U 4.55e+05 0 e 0 0 0 0 0 >> 39 4.112 2.831 57.893 1 U 2.81e+06 0 e 0 0 0 0 0 >> 40 4.114 2.673 57.913 1 U 2.39e+06 0 e 0 0 0 0 0 >> 41 4.190 2.369 57.896 1 U 1.43e+06 0 e 0 0 0 0 0 >> 42 4.189 2.229 57.890 1 U 3.97e+06 0 e 0 0 0 0 0 >> 43 4.535 3.841 57.795 1 U 1.39e+06 0 e 0 0 0 0 0 >> 44 4.712 3.048 57.564 1 U 2.13e+06 0 e 0 0 0 0 0 >> 45 4.082 1.839 58.575 1 U 1.98e+06 0 e 0 0 0 0 0 >> 46 4.078 1.461 58.528 1 U 3.43e+05 0 e 0 0 0 0 0 >> 47 4.370 3.905 59.173 1 U 3.08e+06 0 e 0 0 0 0 0 >> 48 4.081 0.812 60.358 1 U 7.27e+05 0 e 0 0 0 0 0 >> 49 4.076 1.098 60.403 1 U 3.47e+05 0 e 0 0 0 0 0 >> 50 4.530 0.981 60.945 1 U 2.27e+06 0 e 0 0 0 0 0 >> 51 4.529 2.122 60.956 1 U 1.24e+06 0 e 0 0 0 0 0 >> 52 4.266 0.882 61.238 1 U 8.82e+05 0 e 0 0 0 0 0 >> 53 4.266 1.988 61.225 1 U 9.98e+05 0 e 0 0 0 0 0 >> 54 4.200 1.893 61.347 1 U 6.5e+05 0 e 0 0 0 0 0 >> 55 4.202 0.921 61.331 1 U 1.18e+06 0 e 0 0 0 0 0 >> 56 4.166 0.860 61.421 1 U 2.02e+06 0 e 0 0 0 0 0 >> 57 4.173 1.931 61.448 1 U 6.58e+05 0 e 0 0 0 0 0 >> 58 4.079 1.779 61.738 1 U 4.61e+05 0 e 0 0 0 0 0 >> 59 4.080 1.022 61.711 1 U 3.95e+05 0 e 0 0 0 0 0 >> 60 4.078 0.865 61.713 1 U 6.43e+05 0 e 0 0 0 0 0 >> 61 4.731 5.099 62.111 1 U 1.18e+06 0 e 0 0 0 0 0 >> 62 4.730 6.993 62.035 1 U 3.94e+05 0 e 0 0 0 0 0 >> 63 4.730 2.118 62.081 1 U 1.25e+06 0 e 0 0 0 0 0 >> 64 4.731 1.777 62.127 1 U 5.38e+05 0 e 0 0 0 0 0 >> 65 3.859 4.531 63.738 1 U 1.12e+06 0 e 0 0 0 0 0 >> 66 3.800 4.531 63.731 1 U 1.15e+06 0 e 0 0 0 0 0 >> 67 3.913 4.371 63.317 1 U 2.2e+06 0 e 0 0 0 0 0 >> 68 3.888 4.380 63.300 1 U 1.68e+06 0 e 0 0 0 0 0 >> 69 3.820 4.826 66.246 1 U 2.05e+06 0 e 0 0 0 0 0 >> 70 4.116 4.824 66.224 1 U 2.42e+06 0 e 0 0 0 0 0 >> 71 3.819 4.117 66.229 1 U 1.5e+07 0 e 0 0 0 0 0 >> 72 4.116 3.815 66.219 1 U 1.29e+07 0 e 0 0 0 0 0 >> 73 4.830 3.834 56.227 1 U 3.45e+06 0 e 0 0 0 0 0 >> 74 4.826 4.121 56.233 1 U 2.32e+06 0 e 0 0 0 0 0 >> 75 4.850 3.243 54.021 1 U 1.94e+06 0 e 0 0 0 0 0 >> 76 4.851 2.960 53.982 1 U 2.03e+06 0 e 0 0 0 0 0 >> 77 4.690 1.622 54.558 1 U 5.32e+05 0 e 0 0 0 0 0 >> 78 4.693 1.845 54.519 1 U 4.08e+05 0 e 0 0 0 0 0 >> 79 4.693 3.198 54.519 1 U 3.96e+05 0 e 0 0 0 0 0 >> 80 2.955 4.849 45.712 1 U 1.77e+06 0 e 0 0 0 0 0 >> 81 3.238 4.849 45.700 1 U 1.62e+06 0 e 0 0 0 0 0 >> 82 3.239 2.955 45.696 1 U 6.36e+06 0 e 0 0 0 0 0 >> 83 2.958 3.243 45.711 1 U 7.12e+06 0 e 0 0 0 0 0 >> 84 2.963 2.223 45.731 1 U 6.57e+05 0 e 0 0 0 0 0 >> 85 3.253 2.223 45.705 1 U 7.6e+05 0 e 0 0 0 0 0 >> 86 3.859 3.961 45.284 1 U 1.12e+07 0 e 0 0 0 0 0 >> 87 3.959 3.857 45.283 1 U 1.15e+07 0 e 0 0 0 0 0 >> 88 2.973 7.004 42.581 1 U 1.13e+06 0 e 0 0 0 0 0 >> 89 2.610 7.004 42.537 1 U 1.19e+06 0 e 0 0 0 0 0 >> 90 2.613 5.097 42.584 1 U 4.86e+05 0 e 0 0 0 0 0 >> 91 2.971 5.090 42.544 1 U 8.49e+05 0 e 0 0 0 0 0 >> 92 2.972 2.607 42.574 1 U 6.27e+06 0 e 0 0 0 0 0 >> 93 2.609 2.972 42.574 1 U 6.55e+06 0 e 0 0 0 0 0 >> 94 1.667 4.384 42.431 1 U 4.69e+05 0 e 0 0 0 0 0 >> 95 1.585 0.884 42.450 1 U 2.77e+05 0 e 0 0 0 0 0 >> 96 1.663 0.891 42.450 1 U 2.19e+05 0 e 0 0 0 0 0 >> 97 1.583 4.380 42.450 1 U 1.71e+05 0 e 0 0 0 0 0 >> 98 3.044 7.221 39.633 1 U 6.73e+05 0 e 0 0 0 0 0 >> 99 3.045 4.707 39.626 1 U 2.09e+06 0 e 0 0 0 0 0 >> 100 1.708 1.439 38.946 1 U 5.7e+05 0 e 0 0 0 0 0 >> 101 1.711 0.817 38.906 1 U 3.97e+05 0 e 0 0 0 0 0 >> 102 1.433 0.825 27.194 1 U 1.1e+06 0 e 0 0 0 0 0 >> 103 1.432 1.112 27.214 1 U 4.52e+06 0 e 0 0 0 0 0 >> 104 1.113 0.821 27.186 1 U 1.28e+06 0 e 0 0 0 0 0 >> 105 1.114 1.428 27.203 1 U 4.12e+06 0 e 0 0 0 0 0 >> 106 1.112 1.696 27.157 1 U 3.59e+05 0 e 0 0 0 0 0 >> 107 0.902 1.172 13.430 1 U 3.77e+06 0 e 0 0 0 0 0 >> 108 0.902 1.507 13.424 1 U 1.4e+06 0 e 0 0 0 0 0 >> 109 0.902 1.886 13.406 1 U 9.2e+05 0 e 0 0 0 0 0 >> 110 0.825 1.188 12.942 1 U 2.31e+06 0 e 0 0 0 0 0 >> 111 0.823 1.977 12.925 1 U 7.29e+05 0 e 0 0 0 0 0 >> 112 0.807 1.365 13.057 1 U 1.91e+06 0 e 0 0 0 0 0 >> 113 0.804 1.025 13.062 1 U 5.29e+06 0 e 0 0 0 0 0 >> 114 0.806 1.795 13.048 1 U 8.78e+05 0 e 0 0 0 0 0 >> 115 0.809 4.075 17.156 1 U 9.18e+05 0 e 0 0 0 0 0 >> 116 2.308 4.275 33.717 1 U 7.41e+05 0 e 0 0 0 0 0 >> 117 2.310 2.043 33.705 1 U 7.48e+06 0 e 0 0 0 0 0 >> 118 2.308 1.971 33.700 1 U 2.2e+06 0 e 0 0 0 0 0 >> 119 2.045 1.942 29.498 1 U 2.02e+07 0 e 0 0 0 0 0 >> 120 1.943 2.039 29.495 1 U 2.27e+07 0 e 0 0 0 0 0 >> 121 1.942 2.303 29.487 1 U 4.79e+06 0 e 0 0 0 0 0 >> 122 2.041 2.304 29.514 1 U 4.13e+06 0 e 0 0 0 0 0 >> 123 2.037 4.273 29.457 1 U 4.61e+05 0 e 0 0 0 0 0 >> 124 1.944 4.276 29.484 1 U 6.58e+05 0 e 0 0 0 0 0 >> 125 0.817 4.378 23.119 1 U 1.27e+06 0 e 0 0 0 0 0 >> 126 0.817 1.583 23.134 1 U 1.19e+06 0 e 0 0 0 0 0 >> 127 1.760 4.744 33.550 1 U 7.39e+05 0 e 0 0 0 0 0 >> 128 1.753 2.880 33.594 1 U 2.16e+05 0 e 0 0 0 0 0 >> 129 1.759 1.505 33.594 1 U 2.94e+06 0 e 0 0 0 0 0 >> 130 2.119 4.735 32.449 1 U 7.6e+05 0 e 0 0 0 0 0 >> 131 1.783 4.728 32.406 1 U 4.14e+05 0 e 0 0 0 0 0 >> 132 2.116 3.987 32.439 1 U 3.42e+05 0 e 0 0 0 0 0 >> 133 1.783 3.988 32.406 1 U 2.15e+05 0 e 0 0 0 0 0 >> 134 1.781 2.148 32.406 1 U 1.7e+06 0 e 0 0 0 0 0 >> 135 1.779 2.015 32.406 1 U 2.68e+06 0 e 0 0 0 0 0 >> 136 2.114 2.015 32.406 1 U 1.97e+06 0 e 0 0 0 0 0 >> 137 2.115 1.778 32.406 1 U 3.14e+06 0 e 0 0 0 0 0 >> 138 2.024 4.733 27.352 1 U 4.47e+05 0 e 0 0 0 0 0 >> 139 2.016 3.988 27.397 1 U 6.83e+05 0 e 0 0 0 0 0 >> 140 2.016 3.715 27.397 1 U 7.48e+05 0 e 0 0 0 0 0 >> 141 2.014 1.786 27.397 1 U 1.74e+06 0 e 0 0 0 0 0 >> 142 1.983 4.268 39.397 1 U 8.35e+05 0 e 0 0 0 0 0 >> 143 1.987 1.375 39.444 1 U 7.11e+05 0 e 0 0 0 0 0 >> 144 1.984 0.880 39.422 1 U 9.57e+05 0 e 0 0 0 0 0 >> 145 1.366 1.029 3.503 1 U 3.38e+06 0 e 0 0 0 0 0 >> 146 1.215 0.856 27.210 1 U 8.89e+05 0 e 0 0 0 0 0 >> 147 1.367 0.840 27.191 1 U 1.14e+06 0 e 0 0 0 0 0 >> 148 1.365 1.209 27.191 1 U 6.29e+06 0 e 0 0 0 0 0 >> 149 1.213 1.368 27.202 1 U 6.12e+06 0 e 0 0 0 0 0 >> 150 1.206 1.971 27.191 1 U 3.02e+05 0 e 0 0 0 0 0 >> 151 1.367 1.971 27.191 1 U 3.74e+05 0 e 0 0 0 0 0 >> 152 0.890 4.263 17.632 1 U 1.34e+06 0 e 0 0 0 0 0 >> 153 0.887 1.980 17.631 1 U 1.78e+06 0 e 0 0 0 0 0 >> 154 2.828 4.112 40.384 1 U 1.97e+06 0 e 0 0 0 0 0 >> 155 2.659 4.112 40.370 1 U 1.27e+06 0 e 0 0 0 0 0 >> 156 2.830 2.676 40.371 1 U 1.5e+07 0 e 0 0 0 0 0 >> 157 2.661 2.835 40.394 1 U 1.09e+07 0 e 0 0 0 0 0 >> 158 2.818 4.828 40.356 1 U 9.27e+05 0 e 0 0 0 0 0 >> 159 2.644 4.828 40.383 1 U 9.58e+05 0 e 0 0 0 0 0 >> 160 2.642 3.234 40.394 1 U 3.14e+05 0 e 0 0 0 0 0 >> 161 2.820 3.227 40.394 1 U 3.43e+05 0 e 0 0 0 0 0 >> 162 2.889 6.986 40.766 1 U 1.64e+06 0 e 0 0 0 0 0 >> 163 2.891 4.932 40.761 1 U 1.32e+06 0 e 0 0 0 0 0 >> 164 2.889 1.720 40.768 1 U 3.21e+05 0 e 0 0 0 0 0 >> 165 1.832 4.074 31.926 1 U 1.19e+06 0 e 0 0 0 0 0 >> 166 1.831 1.468 31.900 1 U 1.08e+06 0 e 0 0 0 0 0 >> 167 1.698 4.074 28.886 1 U 3.56e+05 0 e 0 0 0 0 0 >> 168 1.696 3.005 28.904 1 U 9.11e+05 0 e 0 0 0 0 0 >> 169 1.694 1.468 28.904 1 U 1.03e+07 0 e 0 0 0 0 0 >> 170 1.459 4.079 24.681 1 U 3.48e+05 0 e 0 0 0 0 0 >> 171 1.458 2.976 24.679 1 U 4.28e+05 0 e 0 0 0 0 0 >> 172 1.456 1.697 24.679 1 U 7.79e+06 0 e 0 0 0 0 0 >> 173 2.250 4.191 37.858 1 U 1.14e+06 0 e 0 0 0 0 0 >> 174 2.372 4.191 37.863 1 U 1.2e+06 0 e 0 0 0 0 0 >> 175 2.373 2.241 37.868 1 U 1.78e+07 0 e 0 0 0 0 0 >> 176 2.254 2.373 37.865 1 U 1.37e+07 0 e 0 0 0 0 0 >> 177 2.226 4.189 30.541 1 U 1.55e+06 0 e 0 0 0 0 0 >> 178 2.223 3.249 30.585 1 U 6.75e+05 0 e 0 0 0 0 0 >> 179 2.226 2.949 30.552 1 U 3.99e+05 0 e 0 0 0 0 0 >> 180 2.223 2.359 30.538 1 U 5.06e+06 0 e 0 0 0 0 0 >> 181 2.221 4.853 30.585 1 U 2.9e+05 0 e 0 0 0 0 0 >> 182 3.082 1.327 38.037 1 U 9.21e+05 0 e 0 0 0 0 0 >> 183 2.718 1.327 38.000 1 U 6.8e+05 0 e 0 0 0 0 0 >> 184 2.712 3.091 38.031 1 U 5.87e+06 0 e 0 0 0 0 0 >> 185 3.088 2.710 38.043 1 U 5.82e+06 0 e 0 0 0 0 0 >> 186 3.091 4.801 38.000 1 U 8.38e+05 0 e 0 0 0 0 0 >> 187 2.714 4.816 38.000 1 U 5.12e+05 0 e 0 0 0 0 0 >> 188 4.816 3.085 53.402 1 U 9.92e+05 0 e 0 0 0 0 0 >> 189 4.830 2.718 53.407 1 U 8.38e+05 0 e 0 0 0 0 0 >> 190 1.893 4.200 38.774 1 U 6.02e+05 0 e 0 0 0 0 0 >> 191 1.894 1.515 38.816 1 U 5.34e+05 0 e 0 0 0 0 0 >> 192 1.893 0.906 38.759 1 U 1.54e+06 0 e 0 0 0 0 0 >> 193 1.512 0.904 27.467 1 U 1.26e+06 0 e 0 0 0 0 0 >> 194 1.512 1.174 27.463 1 U 3.71e+06 0 e 0 0 0 0 0 >> 195 1.173 0.891 27.491 1 U 1.88e+06 0 e 0 0 0 0 0 >> 196 1.173 1.512 27.491 1 U 3.15e+06 0 e 0 0 0 0 0 >> 197 1.173 1.897 27.491 1 U 2.51e+05 0 e 0 0 0 0 0 >> 198 1.175 4.195 27.491 1 U 2.1e+05 0 e 0 0 0 0 0 >> 199 1.506 1.889 27.491 1 U 5.68e+05 0 e 0 0 0 0 0 >> 200 1.508 2.843 27.491 1 U 3.89e+05 0 e 0 0 0 0 0 >> 201 0.914 4.198 17.715 1 U 1.75e+06 0 e 0 0 0 0 0 >> 202 0.913 1.892 17.729 1 U 2.02e+06 0 e 0 0 0 0 0 >> 203 0.913 1.187 17.691 1 U 2.68e+06 0 e 0 0 0 0 0 >> 204 1.944 2.895 33.708 1 U 4.82e+05 0 e 0 0 0 0 0 >> 205 1.940 4.151 33.694 1 U 2.97e+05 0 e 0 0 0 0 0 >> 206 1.949 2.311 33.714 1 U 1.5e+06 0 e 0 0 0 0 0 >> 207 1.945 0.847 33.694 1 U 1.16e+06 0 e 0 0 0 0 0 >> 208 0.880 4.161 21.341 1 U 1.4e+06 0 e 0 0 0 0 0 >> 209 0.882 6.994 21.392 1 U 5.08e+05 0 e 0 0 0 0 0 >> 210 0.884 6.779 21.358 1 U 3.6e+05 0 e 0 0 0 0 0 >> 211 0.883 2.872 21.385 1 U 3.04e+05 0 e 0 0 0 0 0 >> 212 0.881 1.934 21.385 1 U 1.49e+06 0 e 0 0 0 0 0 >> 213 1.820 4.074 32.012 1 U 1.07e+06 0 e 0 0 0 0 0 >> 214 1.822 1.467 32.057 1 U 1.31e+06 0 e 0 0 0 0 0 >> 215 3.011 4.341 37.349 1 U 7.19e+05 0 e 0 0 0 0 0 >> 216 2.936 4.328 37.306 1 U 4.06e+05 0 e 0 0 0 0 0 >> 217 1.800 1.539 31.580 1 U 1.14e+06 0 e 0 0 0 0 0 >> 218 1.707 1.571 31.600 1 U 1e+06 0 e 0 0 0 0 0 >> 219 1.713 1.815 31.600 1 U 4.58e+06 0 e 0 0 0 0 0 >> 220 1.803 1.719 31.600 1 U 4.74e+06 0 e 0 0 0 0 0 >> 221 1.325 5.136 21.836 1 U 2.87e+06 0 e 0 0 0 0 0 >> 222 1.328 4.912 21.791 1 U 5.93e+05 0 e 0 0 0 0 0 >> 223 1.328 6.775 21.791 1 U 3.39e+05 0 e 0 0 0 0 0 >> 224 1.326 3.095 21.824 1 U 2e+06 0 e 0 0 0 0 0 >> 225 1.326 2.850 21.792 1 U 1.05e+06 0 e 0 0 0 0 0 >> 226 1.326 2.711 21.820 1 U 1.41e+06 0 e 0 0 0 0 0 >> 227 1.678 1.520 33.600 1 U 1.1e+06 0 e 0 0 0 0 0 >> 228 1.521 3.173 26.705 1 U 7.53e+05 0 e 0 0 0 0 0 >> 229 1.522 1.682 26.685 1 U 2.37e+06 0 e 0 0 0 0 0 >> 230 1.836 1.618 32.686 1 U 1.87e+06 0 e 0 0 0 0 0 >> 231 1.835 1.446 32.694 1 U 4.9e+05 0 e 0 0 0 0 0 >> 232 1.613 1.453 32.694 1 U 3.32e+05 0 e 0 0 0 0 0 >> 233 1.609 1.852 32.694 1 U 1.64e+06 0 e 0 0 0 0 0 >> 234 2.096 1.448 30.082 1 U 7.24e+05 0 e 0 0 0 0 0 >> 235 1.916 1.449 30.066 1 U 6.92e+05 0 e 0 0 0 0 0 >> 236 1.916 2.094 30.103 1 U 4.4e+06 0 e 0 0 0 0 0 >> 237 2.096 1.915 30.099 1 U 5.09e+06 0 e 0 0 0 0 0 >> 238 2.095 3.879 30.097 1 U 7.9e+05 0 e 0 0 0 0 0 >> 239 1.915 3.876 30.063 1 U 5.99e+05 0 e 0 0 0 0 0 >> 240 1.453 3.878 25.285 1 U 6.7e+05 0 e 0 0 0 0 0 >> 241 1.454 2.084 25.297 1 U 6.69e+05 0 e 0 0 0 0 0 >> 242 1.453 1.906 25.276 1 U 8.66e+05 0 e 0 0 0 0 0 >> 243 1.450 1.724 25.253 1 U 2.59e+06 0 e 0 0 0 0 0 >> 244 3.012 1.720 41.886 1 U 1.51e+06 0 e 0 0 0 0 0 >> 245 3.003 1.458 41.893 1 U 6.27e+05 0 e 0 0 0 0 0 >> 246 2.898 5.119 39.582 1 U 4.79e+05 0 e 0 0 0 0 0 >> 247 2.836 5.110 39.562 1 U 5.44e+05 0 e 0 0 0 0 0 >> 248 2.126 0.980 34.530 1 U 2.32e+06 0 e 0 0 0 0 0 >> 249 2.127 4.536 34.541 1 U 8.3e+05 0 e 0 0 0 0 0 >> 250 0.995 4.535 21.416 1 U 1.32e+06 0 e 0 0 0 0 0 >> 251 0.994 2.122 21.418 1 U 2.4e+06 0 e 0 0 0 0 0 >> 252 0.970 4.535 20.948 1 U 9.29e+05 0 e 0 0 0 0 0 >> 253 0.969 2.120 20.972 1 U 2.06e+06 0 e 0 0 0 0 0 >> 254 0.968 3.183 20.985 1 U 6.02e+05 0 e 0 0 0 0 0 >> 255 0.970 1.623 20.985 1 U 1.26e+06 0 e 0 0 0 0 0 >> 256 0.966 1.837 20.985 1 U 7.77e+05 0 e 0 0 0 0 0 >> 257 1.681 1.557 32.300 1 U 1.66e+06 0 e 0 0 0 0 0 >> 258 1.747 1.448 30.777 1 U 7.64e+05 0 e 0 0 0 0 0 >> 259 1.605 1.468 30.791 1 U 6.83e+05 0 e 0 0 0 0 0 >> 260 1.614 1.750 30.755 1 U 2.08e+06 0 e 0 0 0 0 0 >> 261 1.749 1.611 30.750 1 U 2.51e+06 0 e 0 0 0 0 0 >> 262 1.780 4.074 38.756 1 U 4.25e+05 0 e 0 0 0 0 0 >> 263 1.785 1.373 38.806 1 U 4.2e+05 0 e 0 0 0 0 0 >> 264 1.787 0.877 38.800 1 U 5.74e+05 0 e 0 0 0 0 0 >> 265 0.876 4.079 17.564 1 U 1.14e+06 0 e 0 0 0 0 0 >> 266 0.877 1.783 17.581 1 U 1.44e+06 0 e 0 0 0 0 0 >> 267 1.034 0.810 27.506 1 U 1.71e+06 0 e 0 0 0 0 0 >> 268 1.033 1.367 27.504 1 U 3.16e+06 0 e 0 0 0 0 0 >> 269 1.369 0.825 27.491 1 U 1.49e+06 0 e 0 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aliphatic . . 6000 Hz . . . 4.85 . . 30660 1 >> 2 . . H 1 H-aliphatic . . 6000 Hz . . . 4.85 . . 30660 1 >> 3 . . C 13 C-aliphatic . folded 3610 Hz . . . 43 . . 30660 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details 'The amide to side chain NOEs were taken from this spectra in 97% water.' _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 C C-aliphatic 3 H H-aliphatic stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30660 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 10 >> _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details 'The amide to side chain NOEs were taken from this spectra in 97% water.' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >># Number of peaks 37 >>#FORMAT cyana3D >>#INAME 1 h >>#INAME 2 C >>#INAME 3 H >>#CYANAFORMAT hCH >>#TOLERANCE 0.02 0.2 0.02 >> 1 7.953 45.374 3.871 1 U 5.29e+04 0 e 0 0 0 0 0 >> 2 7.949 45.287 3.984 1 U 4.58e+04 0 e 0 0 0 0 0 >> 7 8.444 60.496 4.089 1 U 7.76e+04 0 e 0 0 0 0 0 >> 17 8.452 55.421 4.287 1 U 1.73e+05 0 e 0 0 0 0 0 >> 24 8.445 29.559 2.054 1 U 3.28e+04 0 e 0 0 0 0 0 >> 25 8.448 29.563 1.959 1 U 3.96e+04 0 e 0 0 0 0 0 >> 28 8.472 33.697 2.325 1 U 3.42e+04 0 e 0 0 0 0 0 >> 32 8.365 55.063 4.380 1 U 9.51e+04 0 e 0 0 0 0 0 >> 40 8.460 57.891 4.541 1 U 9.7e+04 0 e 0 0 0 0 0 >> 44 8.324 63.900 3.875 1 U 3.86e+04 0 e 0 0 0 0 0 >> 45 8.322 63.883 3.818 1 U 4.06e+04 0 e 0 0 0 0 0 >> 46 8.467 63.734 3.812 1 U 3.81e+04 0 e 0 0 0 0 0 >> 47 8.468 63.739 3.873 1 U 3.74e+04 0 e 0 0 0 0 0 >> 48 8.486 33.697 1.767 1 U 1.78e+04 0 e 0 0 0 0 0 >> 87 8.939 66.297 4.136 1 U 5.59e+04 0 e 0 0 0 0 0 >> 88 8.937 66.254 3.825 1 U 2.87e+04 0 e 0 0 0 0 0 >> 97 8.908 40.382 2.683 1 U 2.83e+04 0 e 0 0 0 0 0 >> 111 7.492 37.868 2.255 1 U 2.34e+04 0 e 0 0 0 0 0 >> 118 8.049 59.392 4.384 1 U 1.12e+05 0 e 0 0 0 0 0 >> 119 8.210 59.319 4.379 1 U 4.76e+04 0 e 0 0 0 0 0 >> 121 8.217 63.319 3.930 1 U 3.61e+04 0 e 0 0 0 0 0 >> 124 8.025 38.753 1.900 1 U 1.88e+04 0 e 0 0 0 0 0 >> 125 8.125 61.428 4.206 1 U 4.51e+04 0 e 0 0 0 0 0 >> 129 8.563 61.419 4.170 1 U 8.4e+04 0 e 0 0 0 0 0 >> 141 8.148 20.818 0.838 1 U 2.61e+04 0 e 0 0 0 0 0 >> 145 8.045 40.774 2.894 1 U 3.42e+04 0 e 0 0 0 0 0 >> 146 8.769 40.751 2.893 1 U 2.35e+04 0 e 0 0 0 0 0 >> 155 8.628 51.100 5.136 1 U 5.89e+04 0 e 0 0 0 0 0 >> 156 8.630 21.830 1.329 1 U 1.19e+05 0 e 0 0 0 0 0 >> 157 9.457 21.888 1.326 1 U 2.59e+04 0 e 0 0 0 0 0 >> 167 9.489 56.794 3.889 1 U 5e+04 0 e 0 0 0 0 0 >> 180 7.768 42.510 2.622 1 U 1.8e+04 0 e 0 0 0 0 0 >> 183 8.866 39.500 2.832 1 U 1.94e+04 0 e 0 0 0 0 0 >> 184 8.877 39.484 2.913 1 U 2.05e+04 0 e 0 0 0 0 0 >> 187 8.809 61.048 4.529 1 U 1e+05 0 e 0 0 0 0 0 >> 188 9.411 61.107 4.529 1 U 7.96e+04 0 e 0 0 0 0 0 >> 191 8.811 34.446 2.134 1 U 1.82e+04 0 e 0 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aliphatic . . 7949 Hz . . . 4.85 . . 30660 2 >> 2 . . C 13 C-aliphatic . . 4529 Hz . . . 43 . . 30660 2 >> 3 . . H 1 H-aliphatic . folded 7945 Hz . . . 4.85 . . 30660 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 H H-aliphatic 3 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 30660 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 9 >> _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >># Number of peaks 209 >>#FORMAT cyana3D >>#INAME 1 H >>#INAME 2 h >>#INAME 3 N >>#CYANAFORMAT HhN >>#TOLERANCE 0.02 0.02 0.2 >> 1 8.670 4.072 120.165 1 U 2.01e+05 0 e 0 0 0 0 0 >> 2 8.670 3.065 120.200 1 U 1.61e+05 0 e 0 0 0 0 0 >> 3 8.206 4.737 124.601 1 U 1.23e+06 0 e 0 0 0 0 0 >> 4 8.211 4.122 124.542 1 U 1.66e+05 0 e 0 0 0 0 0 >> 5 8.202 3.069 124.616 1 U 2.47e+05 0 e 0 0 0 0 0 >> 6 8.209 1.737 124.580 1 U 5.33e+05 0 e 0 0 0 0 0 >> 7 8.205 1.450 124.605 1 U 1.87e+05 0 e 0 0 0 0 0 >> 8 8.211 1.129 124.551 1 U 8.83e+04 0 e 0 0 0 0 0 >> 9 8.209 0.815 124.551 1 U 8.74e+04 0 e 0 0 0 0 0 >> 10 8.458 4.105 125.338 1 U 2.61e+06 0 e 0 0 0 0 0 >> 11 8.458 4.308 125.400 1 U 2.08e+06 0 e 0 0 0 0 0 >> 12 8.458 2.331 125.336 1 U 3.31e+05 0 e 0 0 0 0 0 >> 13 8.459 2.065 125.340 1 U 8.08e+05 0 e 0 0 0 0 0 >> 14 8.459 1.961 125.337 1 U 8.43e+05 0 e 0 0 0 0 0 >> 15 8.461 1.658 125.293 1 U 1.29e+06 0 e 0 0 0 0 0 >> 16 8.459 0.831 125.344 1 U 4.65e+05 0 e 0 0 0 0 0 >> 17 8.338 4.555 116.565 1 U 5.49e+05 0 e 0 0 0 0 0 >> 18 8.340 4.396 116.551 1 U 1.9e+06 0 e 0 0 0 0 0 >> 19 8.340 3.839 116.545 1 U 6.89e+05 0 e 0 0 0 0 0 >> 20 8.342 1.612 116.562 1 U 4.27e+05 0 e 0 0 0 0 0 >> 21 8.459 4.760 124.300 1 U 2.11e+05 0 e 0 0 0 0 0 >> 22 8.466 4.556 124.290 1 U 1.05e+06 0 e 0 0 0 0 0 >> 23 8.467 3.853 124.305 1 U 2.14e+05 0 e 0 0 0 0 0 >> 24 8.464 1.775 124.272 1 U 8.45e+05 0 e 0 0 0 0 0 >> 25 8.462 1.503 124.282 1 U 1.78e+05 0 e 0 0 0 0 0 >> 26 8.057 5.106 115.760 1 U 3.31e+05 0 e 0 0 0 0 0 >> 27 8.058 4.742 115.757 1 U 1.7e+06 0 e 0 0 0 0 0 >> 28 8.059 3.895 115.763 1 U 2.17e+05 0 e 0 0 0 0 0 >> 29 8.055 3.259 115.706 1 U 1.3e+05 0 e 0 0 0 0 0 >> 30 8.056 2.979 115.776 1 U 3.13e+05 0 e 0 0 0 0 0 >> 31 8.056 2.152 115.773 1 U 1.96e+05 0 e 0 0 0 0 0 >> 32 8.058 1.802 115.729 1 U 3.06e+05 0 e 0 0 0 0 0 >> 33 9.260 8.237 116.867 1 U 1.91e+06 0 e 0 0 0 0 0 >> 34 9.260 4.864 116.859 1 U 1.13e+06 0 e 0 0 0 0 0 >> 35 9.256 4.286 116.839 1 U 2.42e+05 0 e 0 0 0 0 0 >> 36 9.261 3.260 116.872 1 U 5.16e+05 0 e 0 0 0 0 0 >> 37 9.258 2.971 116.790 1 U 1.25e+05 0 e 0 0 0 0 0 >> 38 9.260 2.253 116.839 1 U 2.04e+05 0 e 0 0 0 0 0 >> 39 9.258 2.005 116.851 1 U 5.08e+05 0 e 0 0 0 0 0 >> 40 9.256 1.392 116.860 1 U 1.92e+05 0 e 0 0 0 0 0 >> 41 9.256 1.231 116.849 1 U 4.75e+05 0 e 0 0 0 0 0 >> 42 9.258 0.909 116.855 1 U 2.28e+05 0 e 0 0 0 0 0 >> 43 8.231 9.264 116.385 1 U 2.1e+06 0 e 0 0 0 0 0 >> 44 8.229 4.288 116.415 1 U 1.26e+05 0 e 0 0 0 0 0 >> 45 8.229 4.156 116.391 1 U 1.57e+05 0 e 0 0 0 0 0 >> 46 8.232 3.847 116.327 1 U 1.89e+05 0 e 0 0 0 0 0 >> 47 8.231 3.259 116.389 1 U 6.09e+05 0 e 0 0 0 0 0 >> 48 8.233 2.231 116.380 1 U 2.51e+05 0 e 0 0 0 0 0 >> 49 8.232 2.009 116.379 1 U 3.79e+05 0 e 0 0 0 0 0 >> 50 8.226 0.904 116.378 1 U 1.24e+05 0 e 0 0 0 0 0 >> 51 8.228 1.226 116.377 1 U 9.25e+04 0 e 0 0 0 0 0 >> 52 8.229 1.394 116.382 1 U 9.4e+04 0 e 0 0 0 0 0 >> 53 8.243 2.409 116.395 1 U 8.53e+04 0 e 0 0 0 0 0 >> 54 8.233 2.978 116.398 1 U 9.27e+04 0 e 0 0 0 0 0 >> 55 8.922 8.172 121.687 1 U 5.41e+05 0 e 0 0 0 0 0 >> 56 8.923 4.847 121.701 1 U 1.48e+06 0 e 0 0 0 0 0 >> 57 8.922 4.143 121.689 1 U 1.43e+06 0 e 0 0 0 0 0 >> 58 8.922 3.845 121.687 1 U 2.35e+05 0 e 0 0 0 0 0 >> 59 8.922 2.854 121.721 1 U 4.29e+05 0 e 0 0 0 0 0 >> 60 8.922 2.711 121.703 1 U 8.94e+05 0 e 0 0 0 0 0 >> 61 8.168 8.923 118.009 1 U 3.09e+05 0 e 0 0 0 0 0 >> 62 8.169 7.526 118.030 1 U 3.82e+05 0 e 0 0 0 0 0 >> 63 8.168 4.120 118.043 1 U 6.71e+05 0 e 0 0 0 0 0 >> 64 8.167 2.707 118.045 1 U 2.85e+05 0 e 0 0 0 0 0 >> 65 8.168 1.857 118.037 1 U 1.1e+06 0 e 0 0 0 0 0 >> 66 8.169 1.479 118.041 1 U 2.88e+05 0 e 0 0 0 0 0 >> 67 8.169 2.858 118.018 1 U 1.11e+05 0 e 0 0 0 0 0 >> 68 7.522 8.175 116.418 1 U 6.63e+05 0 e 0 0 0 0 0 >> 69 7.519 4.205 116.413 1 U 5.53e+05 0 e 0 0 0 0 0 >> 70 7.518 4.110 116.416 1 U 3.23e+05 0 e 0 0 0 0 0 >> 71 7.524 2.397 116.423 1 U 3.01e+05 0 e 0 0 0 0 0 >> 72 7.520 2.244 116.416 1 U 1.86e+06 0 e 0 0 0 0 0 >> 73 7.520 1.858 116.414 1 U 4.61e+05 0 e 0 0 0 0 0 >> 74 7.605 8.209 116.253 1 U 3.63e+05 0 e 0 0 0 0 0 >> 75 7.604 4.214 116.267 1 U 1.77e+05 0 e 0 0 0 0 0 >> 76 7.605 4.119 116.276 1 U 2.02e+05 0 e 0 0 0 0 0 >> 77 7.603 3.101 116.248 1 U 2.02e+05 0 e 0 0 0 0 0 >> 78 7.604 2.735 116.251 1 U 9.74e+05 0 e 0 0 0 0 0 >> 79 7.602 2.235 116.281 1 U 2.21e+05 0 e 0 0 0 0 0 >> 80 8.203 7.612 117.804 1 U 2.61e+05 0 e 0 0 0 0 0 >> 81 8.201 4.396 117.862 1 U 3.15e+05 0 e 0 0 0 0 0 >> 82 8.204 3.928 117.819 1 U 5.28e+05 0 e 0 0 0 0 0 >> 83 8.201 3.088 117.810 1 U 1.05e+05 0 e 0 0 0 0 0 >> 84 8.031 4.398 120.275 1 U 8.34e+05 0 e 0 0 0 0 0 >> 85 8.032 4.217 120.270 1 U 1.5e+05 0 e 0 0 0 0 0 >> 86 8.035 3.928 120.270 1 U 2.19e+05 0 e 0 0 0 0 0 >> 87 8.034 1.914 120.275 1 U 4.47e+05 0 e 0 0 0 0 0 >> 88 8.029 1.529 120.211 1 U 1.65e+05 0 e 0 0 0 0 0 >> 89 8.032 1.201 120.303 1 U 1.94e+05 0 e 0 0 0 0 0 >> 90 8.028 0.928 120.243 1 U 1.93e+05 0 e 0 0 0 0 0 >> 91 8.137 4.218 124.049 1 U 1.26e+06 0 e 0 0 0 0 0 >> 92 8.134 1.961 124.050 1 U 6.19e+05 0 e 0 0 0 0 0 >> 93 8.138 0.863 124.053 1 U 4.45e+05 0 e 0 0 0 0 0 >> 94 8.558 4.186 124.816 1 U 1.29e+06 0 e 0 0 0 0 0 >> 95 8.558 4.084 124.816 1 U 3.97e+05 0 e 0 0 0 0 0 >> 96 8.559 1.962 124.836 1 U 1.68e+05 0 e 0 0 0 0 0 >> 97 8.558 1.816 124.808 1 U 8.84e+05 0 e 0 0 0 0 0 >> 98 8.558 1.473 124.838 1 U 1.58e+05 0 e 0 0 0 0 0 >> 99 8.558 0.897 124.843 1 U 2.4e+05 0 e 0 0 0 0 0 >> 100 8.638 8.024 114.618 1 U 3.16e+05 0 e 0 0 0 0 0 >> 101 8.636 4.375 114.601 1 U 8.69e+05 0 e 0 0 0 0 0 >> 102 8.636 4.095 114.608 1 U 1.11e+06 0 e 0 0 0 0 0 >> 103 8.635 3.013 114.629 1 U 1.71e+05 0 e 0 0 0 0 0 >> 104 8.629 1.797 114.534 1 U 2.19e+05 0 e 0 0 0 0 0 >> 105 8.635 1.482 114.552 1 U 1e+05 0 e 0 0 0 0 0 >> 106 8.633 0.901 114.592 1 U 1.07e+05 0 e 0 0 0 0 0 >> 107 8.022 8.642 117.135 1 U 4.71e+05 0 e 0 0 0 0 0 >> 108 8.025 7.007 117.129 1 U 2.69e+05 0 e 0 0 0 0 0 >> 109 8.024 4.929 117.148 1 U 2.78e+05 0 e 0 0 0 0 0 >> 110 8.022 4.372 117.089 1 U 2.83e+05 0 e 0 0 0 0 0 >> 111 8.023 2.913 117.137 1 U 9.13e+05 0 e 0 0 0 0 0 >> 112 8.024 0.889 117.115 1 U 2.06e+05 0 e 0 0 0 0 0 >> 113 8.022 4.093 117.156 1 U 8.79e+04 0 e 0 0 0 0 0 >> 114 8.776 4.932 121.108 1 U 4.78e+05 0 e 0 0 0 0 0 >> 115 8.773 4.545 121.105 1 U 1.92e+05 0 e 0 0 0 0 0 >> 116 8.779 2.919 121.125 1 U 3e+05 0 e 0 0 0 0 0 >> 117 8.776 1.754 121.072 1 U 3.14e+05 0 e 0 0 0 0 0 >> 118 8.779 1.627 121.109 1 U 1.47e+05 0 e 0 0 0 0 0 >> 119 8.650 1.341 127.068 1 U 8.49e+05 0 e 0 0 0 0 0 >> 120 8.651 1.629 127.062 1 U 1.41e+05 0 e 0 0 0 0 0 >> 121 8.648 1.832 127.137 1 U 1.67e+05 0 e 0 0 0 0 0 >> 122 8.648 4.541 127.066 1 U 1.47e+06 0 e 0 0 0 0 0 >> 123 8.651 5.146 127.092 1 U 1.84e+05 0 e 0 0 0 0 0 >> 124 8.608 9.442 117.623 1 U 2.11e+05 0 e 0 0 0 0 0 >> 125 8.603 5.144 117.710 1 U 9.27e+05 0 e 0 0 0 0 0 >> 126 8.605 4.466 117.725 1 U 1.62e+05 0 e 0 0 0 0 0 >> 127 8.607 1.704 117.662 1 U 2.98e+05 0 e 0 0 0 0 0 >> 128 8.603 1.538 117.647 1 U 2.33e+05 0 e 0 0 0 0 0 >> 129 8.601 1.331 117.692 1 U 3.57e+05 0 e 0 0 0 0 0 >> 130 9.442 4.467 122.616 1 U 1.2e+06 0 e 0 0 0 0 0 >> 131 9.442 4.137 122.635 1 U 4.01e+05 0 e 0 0 0 0 0 >> 132 9.440 2.840 122.641 1 U 7.05e+05 0 e 0 0 0 0 0 >> 133 9.441 2.667 122.611 1 U 4.35e+05 0 e 0 0 0 0 0 >> 134 9.441 1.721 122.611 1 U 4.73e+05 0 e 0 0 0 0 0 >> 135 9.441 1.540 122.602 1 U 1.17e+05 0 e 0 0 0 0 0 >> 136 9.302 7.775 131.193 1 U 1.46e+05 0 e 0 0 0 0 0 >> 137 9.299 4.722 131.214 1 U 1.76e+05 0 e 0 0 0 0 0 >> 138 9.305 1.851 131.240 1 U 1.83e+05 0 e 0 0 0 0 0 >> 139 9.297 1.628 131.230 1 U 2.93e+05 0 e 0 0 0 0 0 >> 140 9.299 0.997 131.211 1 U 1.01e+05 0 e 0 0 0 0 0 >> 141 9.473 7.958 125.664 1 U 2.74e+05 0 e 0 0 0 0 0 >> 142 9.474 4.719 125.639 1 U 1.96e+06 0 e 0 0 0 0 0 >> 143 9.475 3.903 125.642 1 U 1.9e+06 0 e 0 0 0 0 0 >> 144 9.478 2.114 125.616 1 U 1.5e+05 0 e 0 0 0 0 0 >> 145 9.476 1.917 125.599 1 U 1.12e+05 0 e 0 0 0 0 0 >> 146 9.476 1.658 125.664 1 U 1.07e+05 0 e 0 0 0 0 0 >> 147 9.474 1.466 125.639 1 U 5.24e+05 0 e 0 0 0 0 0 >> 148 7.958 9.474 102.332 1 U 4.59e+05 0 e 0 0 0 0 0 >> 149 7.954 4.722 102.328 1 U 1.06e+05 0 e 0 0 0 0 0 >> 150 7.959 4.007 102.341 1 U 6.42e+05 0 e 0 0 0 0 0 >> 151 7.958 3.900 102.402 1 U 1.93e+06 0 e 0 0 0 0 0 >> 152 7.770 9.308 118.492 1 U 5.32e+05 0 e 0 0 0 0 0 >> 153 7.774 7.028 118.492 1 U 4.09e+05 0 e 0 0 0 0 0 >> 154 7.773 5.108 118.507 1 U 5.19e+05 0 e 0 0 0 0 0 >> 155 7.774 4.006 118.502 1 U 2.53e+05 0 e 0 0 0 0 0 >> 156 7.770 3.893 118.478 1 U 3.43e+05 0 e 0 0 0 0 0 >> 157 7.771 2.996 118.454 1 U 3e+05 0 e 0 0 0 0 0 >> 158 7.772 2.634 118.479 1 U 9.36e+05 0 e 0 0 0 0 0 >> 159 8.861 5.107 120.179 1 U 1.86e+06 0 e 0 0 0 0 0 >> 160 8.861 2.944 120.173 1 U 1.03e+06 0 e 0 0 0 0 0 >> 161 8.860 2.637 120.191 1 U 1.41e+05 0 e 0 0 0 0 0 >> 162 9.433 8.610 123.294 1 U 2.25e+05 0 e 0 0 0 0 0 >> 163 9.434 5.132 123.304 1 U 1.36e+06 0 e 0 0 0 0 0 >> 164 9.436 4.545 123.320 1 U 1.5e+05 0 e 0 0 0 0 0 >> 165 9.435 2.147 123.330 1 U 3.34e+05 0 e 0 0 0 0 0 >> 166 9.434 0.995 123.307 1 U 6.3e+05 0 e 0 0 0 0 0 >> 167 9.425 2.852 123.217 1 U 8.82e+04 0 e 0 0 0 0 0 >> 168 8.788 9.419 124.275 1 U 9.49e+04 0 e 0 0 0 0 0 >> 169 8.789 4.544 124.208 1 U 1.29e+06 0 e 0 0 0 0 0 >> 170 8.786 4.879 124.227 1 U 1.35e+05 0 e 0 0 0 0 0 >> 171 8.791 2.141 124.208 1 U 2.11e+05 0 e 0 0 0 0 0 >> 172 8.789 1.690 124.213 1 U 4.58e+05 0 e 0 0 0 0 0 >> 173 8.787 1.528 124.232 1 U 2.3e+05 0 e 0 0 0 0 0 >> 174 8.788 1.004 124.231 1 U 2.59e+05 0 e 0 0 0 0 0 >> 175 8.581 1.705 122.381 1 U 6.2e+05 0 e 0 0 0 0 0 >> 176 8.583 4.548 122.358 1 U 1.65e+05 0 e 0 0 0 0 0 >> 177 8.575 1.593 122.371 1 U 2.53e+05 0 e 0 0 0 0 0 >> 178 8.583 1.791 122.401 1 U 2.63e+05 0 e 0 0 0 0 0 >> 179 8.580 8.784 122.370 1 U 2.6e+05 0 e 0 0 0 0 0 >> 180 8.579 5.143 122.389 1 U 1.5e+05 0 e 0 0 0 0 0 >> 181 8.580 4.895 122.377 1 U 1.11e+06 0 e 0 0 0 0 0 >> 182 8.762 4.558 125.370 1 U 1.14e+06 0 e 0 0 0 0 0 >> 183 8.770 4.077 125.366 1 U 2.02e+05 0 e 0 0 0 0 0 >> 184 8.761 1.782 125.365 1 U 4.85e+05 0 e 0 0 0 0 0 >> 185 8.762 1.637 125.376 1 U 5.34e+05 0 e 0 0 0 0 0 >> 186 8.765 1.476 125.382 1 U 1.24e+05 0 e 0 0 0 0 0 >> 187 8.344 7.859 123.706 1 U 5.89e+05 0 e 0 0 0 0 0 >> 188 8.346 4.932 123.703 1 U 3.13e+05 0 e 0 0 0 0 0 >> 189 8.344 4.071 123.707 1 U 2.52e+06 0 e 0 0 0 0 0 >> 190 8.344 1.805 123.701 1 U 9.66e+05 0 e 0 0 0 0 0 >> 191 8.340 1.634 123.638 1 U 1.45e+05 0 e 0 0 0 0 0 >> 192 8.345 1.398 123.694 1 U 5.94e+05 0 e 0 0 0 0 0 >> 193 8.345 1.055 123.701 1 U 3.34e+05 0 e 0 0 0 0 0 >> 194 8.349 0.895 123.667 1 U 1.38e+05 0 e 0 0 0 0 0 >> 195 7.852 8.346 127.654 1 U 3.49e+05 0 e 0 0 0 0 0 >> 196 7.852 4.108 127.672 1 U 7.34e+05 0 e 0 0 0 0 0 >> 197 7.853 1.815 127.706 1 U 3.58e+05 0 e 0 0 0 0 0 >> 198 7.853 1.725 127.651 1 U 2.38e+05 0 e 0 0 0 0 0 >> 199 7.851 1.558 127.651 1 U 1.57e+05 0 e 0 0 0 0 0 >> 200 7.851 1.469 127.651 1 U 1.84e+05 0 e 0 0 0 0 0 >> 201 7.852 0.888 127.651 1 U 1.13e+05 0 e 0 0 0 0 0 >> 202 7.594 6.919 112.233 1 U 1.13e+07 0 e 0 0 0 0 0 >> 203 6.913 7.595 112.232 1 U 8.47e+06 0 e 0 0 0 0 0 >> 204 7.596 2.337 112.234 1 U 1.85e+05 0 e 0 0 0 0 0 >> 205 7.577 7.036 112.554 1 U 6.51e+06 0 e 0 0 0 0 0 >> 206 7.032 7.580 112.553 1 U 5.68e+06 0 e 0 0 0 0 0 >> 207 7.029 3.019 112.566 1 U 9.81e+04 0 e 0 0 0 0 0 >> 208 7.576 3.009 112.550 1 U 3.74e+05 0 e 0 0 0 0 0 >> 209 5.838 8.261 112.551 1 U -1.07e+03 0 e 0 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aliphatic . . 8012 Hz . . . 4.85 . . 30660 3 >> 2 . . H 1 H-aliphatic . . 8012 Hz . . . 4.85 . . 30660 3 >> 3 . . N 15 N . . 1450 Hz . . . 120 . . 30660 3 >> >> stop_ >> >>save_ >> ; save_