data_30310 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of XPH2, a Hybrid Sequence of Xfaso 1 and Pfl 6, Two Cro Proteins With Different Folds ; _BMRB_accession_number 30310 _BMRB_flat_file_name bmr30310.str _Entry_type original _Submission_date 2017-06-22 _Accession_date 2017-06-22 _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 Kumirov V. K. . 2 Dykstra E. M. . 3 Cordes M. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 338 "13C chemical shifts" 227 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-09 update BMRB 'update entry citation' 2018-07-03 original author 'original release' stop_ _Original_release_date 2017-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multistep mutational transformation of a protein fold through structural intermediates ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30051937 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumirov V. K. . 2 Dykstra E. M. . 3 Hall B. M. . 4 Anderson W. J. . 5 Szyszka T. N. . 6 Cordes M. H. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 27 _Journal_issue 10 _Journal_ISSN 1469-896X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1767 _Page_last 1779 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name XPH2 _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 7887.996 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MKKIPLSKYLEEHGTQSALA AALGVNQSAISQMVRAGRCI DIELYTDGRVECRELRPDVF GALEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 ILE 5 PRO 6 LEU 7 SER 8 LYS 9 TYR 10 LEU 11 GLU 12 GLU 13 HIS 14 GLY 15 THR 16 GLN 17 SER 18 ALA 19 LEU 20 ALA 21 ALA 22 ALA 23 LEU 24 GLY 25 VAL 26 ASN 27 GLN 28 SER 29 ALA 30 ILE 31 SER 32 GLN 33 MET 34 VAL 35 ARG 36 ALA 37 GLY 38 ARG 39 CYS 40 ILE 41 ASP 42 ILE 43 GLU 44 LEU 45 TYR 46 THR 47 ASP 48 GLY 49 ARG 50 VAL 51 GLU 52 CYS 53 ARG 54 GLU 55 LEU 56 ARG 57 PRO 58 ASP 59 VAL 60 PHE 61 GLY 62 ALA 63 LEU 64 GLU 65 HIS 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS 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 'Pseudomonas fluorescens PF5' 1218948 Bacteria . Pseudomonas fluorescens CRO stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.8 mM [U-13C; U-15N] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 1 M [U-2H] trimethylamine oxide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.1 mM 'natural abundance' $entity_1 0.8 mM '[U-13C; U-15N]' 'potassium chloride' 150 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'trimethylamine oxide' 1 M [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM [U-13C; U-15N] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 1 M [U-2H] trimethylamine oxide, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.1 mM 'natural abundance' $entity_1 0.6 mM '[U-13C; U-15N]' 'potassium chloride' 150 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'trimethylamine oxide' 1 M [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.9 mM [U-15N] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.1 mM 'natural abundance' $entity_1 0.9 mM [U-15N] 'potassium chloride' 150 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 1.6 mM [U-10% 13C] XPH2, 50 mM NA- potassium phosphate, 150 mM NA- potassium chloride, 0.01 % NA- sodium azide, 0.1 mM NA- DSS, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.1 mM 'natural abundance' $entity_1 1.6 mM '[U-10% 13C]' 'potassium chloride' 150 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_3 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 $sample_4 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 MET HA H 3.833 0.026 1 2 1 1 MET HB2 H 1.738 0.000 2 3 1 1 MET HB3 H 1.738 0.000 2 4 1 1 MET HE H 1.828 0.004 1 5 1 1 MET C C 173.676 0.000 1 6 1 1 MET CA C 55.252 0.060 1 7 1 1 MET CB C 33.415 0.014 1 8 1 1 MET CE C 17.276 0.049 1 9 2 2 LYS H H 8.392 0.006 1 10 2 2 LYS HA H 4.562 0.010 1 11 2 2 LYS HB2 H 1.730 0.012 2 12 2 2 LYS HB3 H 1.643 0.009 2 13 2 2 LYS HG2 H 1.367 0.018 2 14 2 2 LYS HG3 H 1.367 0.018 2 15 2 2 LYS HD2 H 1.655 0.000 2 16 2 2 LYS HD3 H 1.655 0.000 2 17 2 2 LYS HE2 H 2.930 0.002 2 18 2 2 LYS HE3 H 2.930 0.002 2 19 2 2 LYS C C 173.779 0.000 1 20 2 2 LYS CA C 55.014 0.062 1 21 2 2 LYS CB C 35.701 0.073 1 22 2 2 LYS CG C 24.765 0.048 1 23 2 2 LYS CE C 41.928 0.000 1 24 2 2 LYS N N 125.405 0.030 1 25 3 3 LYS H H 8.492 0.003 1 26 3 3 LYS HA H 5.120 0.012 1 27 3 3 LYS HB2 H 1.590 0.002 2 28 3 3 LYS HB3 H 1.542 0.003 2 29 3 3 LYS HG2 H 1.340 0.011 2 30 3 3 LYS HG3 H 1.143 0.010 2 31 3 3 LYS HD2 H 1.627 0.007 2 32 3 3 LYS HD3 H 1.627 0.007 2 33 3 3 LYS HE2 H 2.892 0.007 2 34 3 3 LYS HE3 H 2.892 0.007 2 35 3 3 LYS C C 176.170 0.000 1 36 3 3 LYS CA C 55.255 0.054 1 37 3 3 LYS CB C 34.033 0.082 1 38 3 3 LYS CG C 25.965 0.022 1 39 3 3 LYS CD C 29.590 0.018 1 40 3 3 LYS CE C 41.847 0.025 1 41 3 3 LYS N N 124.250 0.024 1 42 4 4 ILE H H 9.228 0.004 1 43 4 4 ILE HA H 4.863 0.014 1 44 4 4 ILE HB H 1.819 0.006 1 45 4 4 ILE HG12 H 1.424 0.003 2 46 4 4 ILE HG13 H 1.070 0.012 2 47 4 4 ILE HG2 H 0.967 0.005 1 48 4 4 ILE HD1 H 0.650 0.012 1 49 4 4 ILE CA C 57.302 0.016 1 50 4 4 ILE CB C 41.442 0.053 1 51 4 4 ILE CG1 C 26.288 0.059 1 52 4 4 ILE CG2 C 17.614 0.055 1 53 4 4 ILE CD1 C 14.126 0.053 1 54 4 4 ILE N N 123.950 0.025 1 55 5 5 PRO HA H 5.066 0.006 1 56 5 5 PRO HB2 H 1.922 0.010 2 57 5 5 PRO HB3 H 2.583 0.008 2 58 5 5 PRO HG2 H 2.129 0.004 2 59 5 5 PRO HG3 H 2.129 0.004 2 60 5 5 PRO HD2 H 3.624 0.006 2 61 5 5 PRO HD3 H 3.967 0.005 2 62 5 5 PRO C C 178.050 0.000 1 63 5 5 PRO CA C 63.111 0.058 1 64 5 5 PRO CB C 32.874 0.081 1 65 5 5 PRO CG C 28.162 0.000 1 66 5 5 PRO CD C 51.166 0.016 1 67 6 6 LEU H H 8.942 0.005 1 68 6 6 LEU HA H 4.009 0.009 1 69 6 6 LEU HB2 H 2.048 0.010 2 70 6 6 LEU HB3 H 1.497 0.007 2 71 6 6 LEU HG H 1.567 0.000 1 72 6 6 LEU HD1 H 0.804 0.005 1 73 6 6 LEU HD2 H 0.854 0.009 1 74 6 6 LEU C C 177.589 0.000 1 75 6 6 LEU CA C 59.082 0.056 1 76 6 6 LEU CB C 42.165 0.084 1 77 6 6 LEU CD1 C 24.310 0.008 1 78 6 6 LEU CD2 C 26.554 0.059 1 79 6 6 LEU N N 125.669 0.055 1 80 7 7 SER H H 8.884 0.004 1 81 7 7 SER HA H 4.055 0.006 1 82 7 7 SER HB2 H 3.937 0.002 2 83 7 7 SER HB3 H 3.937 0.002 2 84 7 7 SER C C 176.665 0.000 1 85 7 7 SER CA C 61.657 0.092 1 86 7 7 SER CB C 61.735 0.000 1 87 7 7 SER N N 111.109 0.029 1 88 8 8 LYS H H 7.050 0.004 1 89 8 8 LYS HA H 4.353 0.009 1 90 8 8 LYS HB2 H 2.019 0.015 2 91 8 8 LYS HB3 H 2.019 0.015 2 92 8 8 LYS HG2 H 1.564 0.010 2 93 8 8 LYS HG3 H 1.564 0.010 2 94 8 8 LYS HD2 H 1.769 0.002 2 95 8 8 LYS HD3 H 1.769 0.002 2 96 8 8 LYS HE2 H 3.016 0.004 2 97 8 8 LYS HE3 H 3.016 0.004 2 98 8 8 LYS C C 178.670 0.000 1 99 8 8 LYS CA C 57.589 0.030 1 100 8 8 LYS CB C 32.068 0.082 1 101 8 8 LYS CE C 41.638 0.047 1 102 8 8 LYS N N 122.654 0.040 1 103 9 9 TYR H H 8.735 0.004 1 104 9 9 TYR HA H 3.963 0.014 1 105 9 9 TYR HB2 H 2.755 0.014 2 106 9 9 TYR HB3 H 3.411 0.009 2 107 9 9 TYR HD1 H 6.710 0.007 3 108 9 9 TYR HD2 H 6.710 0.007 3 109 9 9 TYR HE1 H 6.576 0.009 3 110 9 9 TYR HE2 H 6.576 0.009 3 111 9 9 TYR C C 178.041 0.000 1 112 9 9 TYR CA C 62.736 0.052 1 113 9 9 TYR CB C 38.346 0.064 1 114 9 9 TYR N N 122.745 0.036 1 115 10 10 LEU H H 8.256 0.004 1 116 10 10 LEU HA H 4.791 0.006 1 117 10 10 LEU HB2 H 1.917 0.011 2 118 10 10 LEU HB3 H 1.614 0.012 2 119 10 10 LEU HG H 2.015 0.011 1 120 10 10 LEU HD1 H 0.922 0.007 1 121 10 10 LEU HD2 H 0.949 0.005 1 122 10 10 LEU C C 178.109 0.000 1 123 10 10 LEU CA C 56.008 0.019 1 124 10 10 LEU CB C 41.442 0.061 1 125 10 10 LEU CG C 27.318 0.000 1 126 10 10 LEU CD1 C 26.667 0.036 1 127 10 10 LEU CD2 C 22.765 0.042 1 128 10 10 LEU N N 118.029 0.026 1 129 11 11 GLU H H 7.532 0.006 1 130 11 11 GLU HA H 4.225 0.007 1 131 11 11 GLU HB2 H 2.231 0.015 2 132 11 11 GLU HB3 H 2.118 0.013 2 133 11 11 GLU HG2 H 2.497 0.011 2 134 11 11 GLU HG3 H 2.497 0.011 2 135 11 11 GLU C C 178.336 0.000 1 136 11 11 GLU CA C 58.429 0.067 1 137 11 11 GLU CB C 31.271 0.070 1 138 11 11 GLU N N 117.173 0.017 1 139 12 12 GLU H H 7.809 0.002 1 140 12 12 GLU HA H 4.386 0.010 1 141 12 12 GLU HB2 H 1.680 0.009 2 142 12 12 GLU HB3 H 1.680 0.009 2 143 12 12 GLU HG2 H 2.050 0.000 2 144 12 12 GLU HG3 H 2.050 0.000 2 145 12 12 GLU C C 176.312 0.000 1 146 12 12 GLU CA C 56.963 0.047 1 147 12 12 GLU CB C 32.744 0.088 1 148 12 12 GLU N N 113.644 0.017 1 149 13 13 HIS H H 8.402 0.003 1 150 13 13 HIS HA H 4.494 0.014 1 151 13 13 HIS HB2 H 2.095 0.010 2 152 13 13 HIS HB3 H 2.500 0.018 2 153 13 13 HIS HD2 H 6.689 0.009 1 154 13 13 HIS HE1 H 7.715 0.003 1 155 13 13 HIS C C 175.284 0.000 1 156 13 13 HIS CA C 57.503 0.058 1 157 13 13 HIS CB C 32.037 0.022 1 158 13 13 HIS CD2 C 120.704 0.000 1 159 13 13 HIS CE1 C 137.999 0.000 1 160 13 13 HIS N N 117.223 0.032 1 161 14 14 GLY H H 7.666 0.005 1 162 14 14 GLY HA2 H 4.242 0.012 2 163 14 14 GLY HA3 H 3.846 0.009 2 164 14 14 GLY C C 171.152 0.000 1 165 14 14 GLY CA C 45.700 0.034 1 166 14 14 GLY N N 108.066 0.020 1 167 15 15 THR H H 7.392 0.003 1 168 15 15 THR HA H 4.762 0.008 1 169 15 15 THR HB H 4.746 0.006 1 170 15 15 THR HG2 H 1.337 0.009 1 171 15 15 THR C C 175.749 0.000 1 172 15 15 THR CA C 59.920 0.038 1 173 15 15 THR CB C 72.072 0.056 1 174 15 15 THR CG2 C 21.945 0.038 1 175 15 15 THR N N 106.178 0.020 1 176 16 16 GLN H H 9.185 0.006 1 177 16 16 GLN HA H 3.901 0.009 1 178 16 16 GLN HB2 H 2.167 0.014 2 179 16 16 GLN HB3 H 2.167 0.014 2 180 16 16 GLN HG2 H 2.614 0.005 2 181 16 16 GLN HG3 H 2.233 0.006 2 182 16 16 GLN HE21 H 7.433 0.001 2 183 16 16 GLN HE22 H 6.963 0.002 2 184 16 16 GLN C C 178.146 0.000 1 185 16 16 GLN CA C 60.562 0.052 1 186 16 16 GLN CB C 28.901 0.103 1 187 16 16 GLN CG C 35.329 0.036 1 188 16 16 GLN N N 120.069 0.022 1 189 16 16 GLN NE2 N 109.739 0.028 1 190 17 17 SER H H 8.447 0.004 1 191 17 17 SER HA H 4.071 0.009 1 192 17 17 SER HB2 H 3.900 0.006 2 193 17 17 SER HB3 H 3.900 0.006 2 194 17 17 SER C C 177.102 0.000 1 195 17 17 SER CA C 61.376 0.129 1 196 17 17 SER CB C 62.364 0.041 1 197 17 17 SER N N 113.080 0.039 1 198 18 18 ALA H H 7.900 0.005 1 199 18 18 ALA HA H 4.231 0.007 1 200 18 18 ALA HB H 1.604 0.006 1 201 18 18 ALA C C 180.840 0.000 1 202 18 18 ALA CA C 55.012 0.025 1 203 18 18 ALA CB C 18.577 0.061 1 204 18 18 ALA N N 126.889 0.028 1 205 19 19 LEU H H 8.465 0.002 1 206 19 19 LEU HA H 4.069 0.010 1 207 19 19 LEU HB2 H 1.782 0.013 2 208 19 19 LEU HB3 H 1.643 0.005 2 209 19 19 LEU HG H 1.332 0.004 1 210 19 19 LEU HD1 H 0.391 0.006 1 211 19 19 LEU HD2 H 0.582 0.003 1 212 19 19 LEU CA C 57.469 0.035 1 213 19 19 LEU CB C 41.100 0.039 1 214 19 19 LEU CD1 C 22.155 0.046 1 215 19 19 LEU CD2 C 26.251 0.052 1 216 19 19 LEU N N 121.519 0.026 1 217 20 20 ALA H H 8.259 0.003 1 218 20 20 ALA HA H 3.774 0.011 1 219 20 20 ALA HB H 1.523 0.006 1 220 20 20 ALA C C 179.461 0.000 1 221 20 20 ALA CA C 55.554 0.064 1 222 20 20 ALA CB C 17.565 0.076 1 223 20 20 ALA N N 120.533 0.030 1 224 21 21 ALA H H 7.664 0.004 1 225 21 21 ALA HA H 4.200 0.004 1 226 21 21 ALA HB H 1.527 0.001 1 227 21 21 ALA C C 180.388 0.000 1 228 21 21 ALA CA C 54.626 0.068 1 229 21 21 ALA CB C 18.080 0.065 1 230 21 21 ALA N N 118.290 0.050 1 231 22 22 ALA H H 8.014 0.003 1 232 22 22 ALA HA H 4.168 0.003 1 233 22 22 ALA HB H 1.536 0.007 1 234 22 22 ALA C C 179.732 0.000 1 235 22 22 ALA CA C 54.744 0.028 1 236 22 22 ALA CB C 18.516 0.048 1 237 22 22 ALA N N 121.067 0.027 1 238 23 23 LEU H H 8.094 0.004 1 239 23 23 LEU HA H 4.341 0.010 1 240 23 23 LEU HB2 H 1.762 0.011 2 241 23 23 LEU HB3 H 1.461 0.016 2 242 23 23 LEU HG H 1.333 0.000 1 243 23 23 LEU HD1 H 0.646 0.005 1 244 23 23 LEU HD2 H 0.750 0.005 1 245 23 23 LEU C C 177.466 0.000 1 246 23 23 LEU CA C 54.931 0.062 1 247 23 23 LEU CB C 43.918 0.048 1 248 23 23 LEU CD1 C 26.844 0.043 1 249 23 23 LEU CD2 C 23.153 0.037 1 250 23 23 LEU N N 114.607 0.021 1 251 24 24 GLY H H 8.027 0.003 1 252 24 24 GLY HA2 H 4.005 0.005 2 253 24 24 GLY HA3 H 3.917 0.002 2 254 24 24 GLY C C 174.933 0.000 1 255 24 24 GLY CA C 46.599 0.051 1 256 24 24 GLY N N 108.885 0.026 1 257 25 25 VAL H H 7.871 0.003 1 258 25 25 VAL HA H 4.716 0.007 1 259 25 25 VAL HB H 2.209 0.010 1 260 25 25 VAL HG1 H 0.787 0.006 1 261 25 25 VAL HG2 H 0.747 0.006 1 262 25 25 VAL C C 174.304 0.000 1 263 25 25 VAL CA C 58.365 0.025 1 264 25 25 VAL CB C 35.044 0.085 1 265 25 25 VAL CG1 C 21.718 0.049 1 266 25 25 VAL CG2 C 19.238 0.037 1 267 25 25 VAL N N 111.397 0.020 1 268 26 26 ASN H H 8.518 0.002 1 269 26 26 ASN HA H 4.670 0.009 1 270 26 26 ASN HB2 H 2.852 0.009 2 271 26 26 ASN HB3 H 2.852 0.009 2 272 26 26 ASN HD21 H 7.812 0.002 2 273 26 26 ASN HD22 H 7.090 0.002 2 274 26 26 ASN C C 176.256 0.000 1 275 26 26 ASN CA C 53.236 0.042 1 276 26 26 ASN CB C 39.398 0.044 1 277 26 26 ASN N N 119.061 0.034 1 278 26 26 ASN ND2 N 114.140 0.020 1 279 27 27 GLN H H 9.252 0.002 1 280 27 27 GLN HA H 3.788 0.008 1 281 27 27 GLN HG2 H 2.370 0.006 2 282 27 27 GLN HG3 H 2.135 0.009 2 283 27 27 GLN HE21 H 7.611 0.002 2 284 27 27 GLN HE22 H 6.988 0.003 2 285 27 27 GLN C C 177.827 0.000 1 286 27 27 GLN CA C 60.266 0.055 1 287 27 27 GLN CB C 28.259 0.040 1 288 27 27 GLN N N 124.036 0.014 1 289 27 27 GLN NE2 N 112.140 0.009 1 290 28 28 SER H H 8.879 0.002 1 291 28 28 SER HA H 4.216 0.008 1 292 28 28 SER HB2 H 3.933 0.001 2 293 28 28 SER HB3 H 3.933 0.001 2 294 28 28 SER C C 176.312 0.000 1 295 28 28 SER CA C 60.878 0.116 1 296 28 28 SER CB C 62.260 0.054 1 297 28 28 SER N N 114.960 0.022 1 298 29 29 ALA H H 7.717 0.004 1 299 29 29 ALA HA H 4.177 0.007 1 300 29 29 ALA HB H 1.478 0.010 1 301 29 29 ALA C C 180.200 0.000 1 302 29 29 ALA CA C 54.833 0.036 1 303 29 29 ALA CB C 18.307 0.074 1 304 29 29 ALA N N 124.697 0.019 1 305 30 30 ILE H H 7.178 0.005 1 306 30 30 ILE HA H 3.696 0.011 1 307 30 30 ILE HB H 2.220 0.006 1 308 30 30 ILE HG12 H 1.527 0.007 2 309 30 30 ILE HG13 H 1.256 0.009 2 310 30 30 ILE HG2 H 0.939 0.009 1 311 30 30 ILE HD1 H 0.704 0.013 1 312 30 30 ILE C C 177.682 0.000 1 313 30 30 ILE CA C 63.473 0.073 1 314 30 30 ILE CB C 36.818 0.053 1 315 30 30 ILE CG1 C 28.447 0.010 1 316 30 30 ILE CG2 C 18.538 0.058 1 317 30 30 ILE CD1 C 12.004 0.041 1 318 30 30 ILE N N 116.432 0.020 1 319 31 31 SER H H 8.215 0.005 1 320 31 31 SER HA H 4.109 0.016 1 321 31 31 SER HB2 H 3.992 0.011 2 322 31 31 SER HB3 H 3.992 0.011 2 323 31 31 SER C C 177.281 0.000 1 324 31 31 SER CA C 61.535 0.098 1 325 31 31 SER CB C 62.698 0.076 1 326 31 31 SER N N 115.016 0.041 1 327 32 32 GLN H H 8.039 0.004 1 328 32 32 GLN HA H 4.034 0.009 1 329 32 32 GLN HB2 H 2.165 0.005 2 330 32 32 GLN HB3 H 2.165 0.005 2 331 32 32 GLN HG2 H 2.513 0.000 2 332 32 32 GLN HG3 H 2.441 0.000 2 333 32 32 GLN HE21 H 7.449 0.000 2 334 32 32 GLN HE22 H 6.883 0.000 2 335 32 32 GLN C C 178.447 0.000 1 336 32 32 GLN CA C 59.069 0.061 1 337 32 32 GLN CB C 28.443 0.054 1 338 32 32 GLN N N 119.150 0.026 1 339 32 32 GLN NE2 N 111.704 0.000 1 340 33 33 MET H H 7.471 0.005 1 341 33 33 MET HA H 4.153 0.016 1 342 33 33 MET HB2 H 2.346 0.003 2 343 33 33 MET HB3 H 1.909 0.017 2 344 33 33 MET HG2 H 2.687 0.012 2 345 33 33 MET HG3 H 2.624 0.005 2 346 33 33 MET HE H 1.979 0.004 1 347 33 33 MET C C 178.332 0.000 1 348 33 33 MET CA C 58.681 0.071 1 349 33 33 MET CB C 33.063 0.120 1 350 33 33 MET CG C 32.916 0.052 1 351 33 33 MET CE C 18.019 0.048 1 352 33 33 MET N N 118.708 0.021 1 353 34 34 VAL H H 8.085 0.005 1 354 34 34 VAL HA H 3.704 0.006 1 355 34 34 VAL HB H 2.174 0.008 1 356 34 34 VAL HG1 H 0.937 0.005 1 357 34 34 VAL HG2 H 0.999 0.005 1 358 34 34 VAL CA C 66.082 0.093 1 359 34 34 VAL CB C 32.050 0.101 1 360 34 34 VAL CG1 C 21.162 0.034 1 361 34 34 VAL CG2 C 23.052 0.044 1 362 34 34 VAL N N 119.694 0.034 1 363 35 35 ARG H H 8.257 0.002 1 364 35 35 ARG HA H 4.088 0.011 1 365 35 35 ARG HB2 H 1.888 0.000 2 366 35 35 ARG HB3 H 1.888 0.000 2 367 35 35 ARG C C 177.525 0.000 1 368 35 35 ARG CA C 58.650 0.068 1 369 35 35 ARG CB C 30.274 0.115 1 370 35 35 ARG N N 120.522 0.024 1 371 36 36 ALA H H 7.671 0.005 1 372 36 36 ALA HA H 4.310 0.005 1 373 36 36 ALA HB H 1.522 0.002 1 374 36 36 ALA C C 178.354 0.000 1 375 36 36 ALA CA C 52.809 0.038 1 376 36 36 ALA CB C 19.231 0.063 1 377 36 36 ALA N N 118.932 0.035 1 378 37 37 GLY H H 7.877 0.004 1 379 37 37 GLY HA2 H 3.960 0.001 2 380 37 37 GLY HA3 H 3.885 0.000 2 381 37 37 GLY C C 174.710 0.000 1 382 37 37 GLY CA C 46.245 0.047 1 383 37 37 GLY N N 106.927 0.032 1 384 38 38 ARG H H 7.610 0.004 1 385 38 38 ARG HA H 4.253 0.006 1 386 38 38 ARG HB2 H 1.700 0.010 2 387 38 38 ARG HB3 H 1.700 0.010 2 388 38 38 ARG HD2 H 3.203 0.000 2 389 38 38 ARG HD3 H 3.203 0.000 2 390 38 38 ARG C C 175.787 0.000 1 391 38 38 ARG CA C 55.623 0.033 1 392 38 38 ARG CB C 30.983 0.102 1 393 38 38 ARG N N 118.429 0.039 1 394 39 39 CYS H H 8.799 0.002 1 395 39 39 CYS HA H 4.553 0.008 1 396 39 39 CYS HB2 H 2.912 0.005 2 397 39 39 CYS HB3 H 2.844 0.003 2 398 39 39 CYS C C 173.958 0.000 1 399 39 39 CYS CA C 59.109 0.004 1 400 39 39 CYS CB C 26.682 0.051 1 401 39 39 CYS N N 124.028 0.035 1 402 40 40 ILE H H 7.656 0.005 1 403 40 40 ILE HA H 4.380 0.007 1 404 40 40 ILE HB H 1.713 0.010 1 405 40 40 ILE HG12 H 1.340 0.007 2 406 40 40 ILE HG13 H 1.023 0.006 2 407 40 40 ILE HG2 H 0.756 0.007 1 408 40 40 ILE HD1 H 0.750 0.004 1 409 40 40 ILE C C 173.718 0.000 1 410 40 40 ILE CA C 59.329 0.056 1 411 40 40 ILE CB C 40.801 0.100 1 412 40 40 ILE CG1 C 26.880 0.007 1 413 40 40 ILE CG2 C 18.457 0.038 1 414 40 40 ILE CD1 C 13.656 0.043 1 415 40 40 ILE N N 124.679 0.028 1 416 41 41 ASP H H 8.702 0.003 1 417 41 41 ASP HA H 5.158 0.011 1 418 41 41 ASP HB2 H 2.444 0.007 2 419 41 41 ASP HB3 H 2.131 0.009 2 420 41 41 ASP C C 175.166 0.000 1 421 41 41 ASP CA C 53.847 0.026 1 422 41 41 ASP CB C 43.468 0.060 1 423 41 41 ASP N N 124.812 0.038 1 424 42 42 ILE H H 9.371 0.006 1 425 42 42 ILE HA H 4.367 0.010 1 426 42 42 ILE HB H 1.971 0.008 1 427 42 42 ILE HG12 H 1.360 0.004 2 428 42 42 ILE HG13 H 0.984 0.004 2 429 42 42 ILE HG2 H 0.557 0.004 1 430 42 42 ILE HD1 H 0.591 0.008 1 431 42 42 ILE C C 174.801 0.000 1 432 42 42 ILE CA C 58.243 0.044 1 433 42 42 ILE CB C 37.787 0.044 1 434 42 42 ILE CG2 C 18.490 0.053 1 435 42 42 ILE CD1 C 11.381 0.041 1 436 42 42 ILE N N 122.624 0.040 1 437 43 43 GLU H H 8.851 0.003 1 438 43 43 GLU HA H 4.563 0.007 1 439 43 43 GLU HB2 H 2.050 0.000 2 440 43 43 GLU HB3 H 1.597 0.010 2 441 43 43 GLU C C 174.150 0.000 1 442 43 43 GLU CA C 55.402 0.017 1 443 43 43 GLU CB C 31.547 0.045 1 444 43 43 GLU N N 124.667 0.043 1 445 44 44 LEU H H 8.763 0.003 1 446 44 44 LEU HA H 5.047 0.007 1 447 44 44 LEU HB2 H 1.686 0.014 2 448 44 44 LEU HB3 H 1.324 0.010 2 449 44 44 LEU HG H 1.498 0.001 1 450 44 44 LEU HD1 H 0.821 0.004 1 451 44 44 LEU HD2 H 0.756 0.006 1 452 44 44 LEU C C 176.764 0.000 1 453 44 44 LEU CA C 53.809 0.031 1 454 44 44 LEU CB C 44.112 0.089 1 455 44 44 LEU CD1 C 25.154 0.045 1 456 44 44 LEU CD2 C 25.953 0.076 1 457 44 44 LEU N N 123.476 0.039 1 458 45 45 TYR H H 8.812 0.004 1 459 45 45 TYR HA H 4.577 0.011 1 460 45 45 TYR HB2 H 3.093 0.008 2 461 45 45 TYR HB3 H 3.279 0.009 2 462 45 45 TYR HD1 H 7.176 0.006 3 463 45 45 TYR HD2 H 7.176 0.006 3 464 45 45 TYR HE1 H 6.681 0.007 3 465 45 45 TYR HE2 H 6.681 0.007 3 466 45 45 TYR CA C 58.455 0.004 1 467 45 45 TYR CB C 40.392 0.082 1 468 45 45 TYR N N 126.319 0.009 1 469 46 46 THR HA H 4.041 0.006 1 470 46 46 THR HB H 4.350 0.006 1 471 46 46 THR HG2 H 1.360 0.005 1 472 46 46 THR C C 174.958 0.000 1 473 46 46 THR CA C 65.516 0.072 1 474 46 46 THR CB C 68.912 0.047 1 475 46 46 THR CG2 C 22.285 0.000 1 476 47 47 ASP H H 8.133 0.005 1 477 47 47 ASP HA H 4.524 0.006 1 478 47 47 ASP HB2 H 3.056 0.011 2 479 47 47 ASP HB3 H 2.637 0.006 2 480 47 47 ASP C C 176.905 0.000 1 481 47 47 ASP CA C 53.698 0.053 1 482 47 47 ASP CB C 40.029 0.052 1 483 47 47 ASP N N 118.643 0.025 1 484 48 48 GLY H H 8.093 0.004 1 485 48 48 GLY HA2 H 4.405 0.006 2 486 48 48 GLY HA3 H 3.669 0.005 2 487 48 48 GLY C C 174.614 0.000 1 488 48 48 GLY CA C 44.943 0.043 1 489 48 48 GLY N N 108.033 0.034 1 490 49 49 ARG H H 7.867 0.001 1 491 49 49 ARG HA H 4.253 0.007 1 492 49 49 ARG HB2 H 1.856 0.003 2 493 49 49 ARG HB3 H 1.624 0.012 2 494 49 49 ARG HG2 H 1.552 0.000 2 495 49 49 ARG HG3 H 1.552 0.000 2 496 49 49 ARG HD2 H 3.014 0.017 2 497 49 49 ARG HD3 H 3.014 0.017 2 498 49 49 ARG HE H 7.947 0.001 1 499 49 49 ARG C C 174.991 0.000 1 500 49 49 ARG CA C 57.536 0.036 1 501 49 49 ARG CB C 31.088 0.067 1 502 49 49 ARG N N 121.801 0.034 1 503 49 49 ARG NE N 85.37 0.003 1 504 50 50 VAL H H 8.047 0.003 1 505 50 50 VAL HA H 5.425 0.011 1 506 50 50 VAL HB H 1.717 0.008 1 507 50 50 VAL HG1 H 0.751 0.005 1 508 50 50 VAL HG2 H 0.853 0.005 1 509 50 50 VAL C C 175.105 0.000 1 510 50 50 VAL CA C 59.901 0.024 1 511 50 50 VAL CB C 35.159 0.087 1 512 50 50 VAL CG1 C 22.347 0.047 1 513 50 50 VAL CG2 C 20.618 0.055 1 514 50 50 VAL N N 119.779 0.038 1 515 51 51 GLU H H 8.980 0.005 1 516 51 51 GLU HA H 4.664 0.008 1 517 51 51 GLU HB2 H 2.123 0.008 2 518 51 51 GLU HB3 H 2.007 0.006 2 519 51 51 GLU C C 174.809 0.000 1 520 51 51 GLU CA C 54.490 0.040 1 521 51 51 GLU CB C 34.637 0.086 1 522 51 51 GLU N N 121.104 0.030 1 523 52 52 CYS H H 9.097 0.004 1 524 52 52 CYS HA H 4.682 0.008 1 525 52 52 CYS HB2 H 2.900 0.010 2 526 52 52 CYS HB3 H 2.521 0.009 2 527 52 52 CYS CA C 59.054 0.008 1 528 52 52 CYS CB C 28.333 0.054 1 529 52 52 CYS N N 121.640 0.026 1 530 53 53 ARG H H 9.581 0.004 1 531 53 53 ARG HA H 4.066 0.012 1 532 53 53 ARG HB2 H 1.827 0.000 2 533 53 53 ARG HB3 H 1.827 0.000 2 534 53 53 ARG C C 177.491 0.000 1 535 53 53 ARG CA C 58.963 0.045 1 536 53 53 ARG CB C 29.837 0.052 1 537 53 53 ARG N N 130.399 0.048 1 538 54 54 GLU H H 8.511 0.003 1 539 54 54 GLU HA H 4.166 0.012 1 540 54 54 GLU HB2 H 2.045 0.007 2 541 54 54 GLU HB3 H 1.944 0.002 2 542 54 54 GLU HG2 H 2.354 0.007 2 543 54 54 GLU HG3 H 2.262 0.004 2 544 54 54 GLU C C 176.256 0.000 1 545 54 54 GLU CA C 58.463 0.014 1 546 54 54 GLU CB C 30.032 0.123 1 547 54 54 GLU CG C 37.332 0.006 1 548 54 54 GLU N N 117.141 0.022 1 549 55 55 LEU H H 7.328 0.007 1 550 55 55 LEU HA H 4.438 0.014 1 551 55 55 LEU HB2 H 1.527 0.012 2 552 55 55 LEU HB3 H 1.527 0.012 2 553 55 55 LEU HG H 1.513 0.000 1 554 55 55 LEU HD1 H 0.777 0.008 1 555 55 55 LEU HD2 H 0.785 0.007 1 556 55 55 LEU C C 175.388 0.000 1 557 55 55 LEU CA C 54.347 0.023 1 558 55 55 LEU CB C 43.562 0.099 1 559 55 55 LEU CG C 27.421 0.000 1 560 55 55 LEU CD1 C 26.119 0.031 1 561 55 55 LEU CD2 C 24.307 0.039 1 562 55 55 LEU N N 118.521 0.025 1 563 56 56 ARG H H 7.825 0.004 1 564 56 56 ARG HA H 4.699 0.013 1 565 56 56 ARG HB2 H 1.945 0.005 2 566 56 56 ARG HB3 H 1.785 0.003 2 567 56 56 ARG HG2 H 1.712 0.000 2 568 56 56 ARG HG3 H 1.712 0.000 2 569 56 56 ARG HD2 H 3.243 0.008 2 570 56 56 ARG HD3 H 3.243 0.008 2 571 56 56 ARG HE H 7.740 0.002 1 572 56 56 ARG CA C 53.663 0.067 1 573 56 56 ARG CB C 30.622 0.008 1 574 56 56 ARG N N 120.441 0.027 1 575 56 56 ARG NE N 84.85 0.033 1 576 57 57 PRO HA H 4.421 0.006 1 577 57 57 PRO HB2 H 2.335 0.007 2 578 57 57 PRO HB3 H 1.952 0.008 2 579 57 57 PRO HG2 H 2.057 0.004 2 580 57 57 PRO HG3 H 2.057 0.004 2 581 57 57 PRO HD2 H 3.726 0.004 2 582 57 57 PRO HD3 H 3.726 0.004 2 583 57 57 PRO C C 176.984 0.000 1 584 57 57 PRO CA C 64.055 0.074 1 585 57 57 PRO CB C 32.157 0.084 1 586 57 57 PRO CG C 27.528 0.048 1 587 57 57 PRO CD C 50.792 0.025 1 588 58 58 ASP H H 8.566 0.006 1 589 58 58 ASP HA H 4.507 0.005 1 590 58 58 ASP HB2 H 2.658 0.007 2 591 58 58 ASP HB3 H 2.658 0.007 2 592 58 58 ASP C C 176.474 0.000 1 593 58 58 ASP CA C 54.570 0.044 1 594 58 58 ASP CB C 40.510 0.053 1 595 58 58 ASP N N 118.460 0.019 1 596 59 59 VAL H H 7.759 0.006 1 597 59 59 VAL HA H 4.005 0.008 1 598 59 59 VAL HB H 1.971 0.007 1 599 59 59 VAL HG1 H 0.697 0.005 1 600 59 59 VAL HG2 H 0.784 0.006 1 601 59 59 VAL C C 176.167 0.000 1 602 59 59 VAL CA C 62.861 0.032 1 603 59 59 VAL CB C 32.806 0.085 1 604 59 59 VAL CG1 C 21.150 0.034 1 605 59 59 VAL CG2 C 20.674 0.038 1 606 59 59 VAL N N 118.811 0.024 1 607 60 60 PHE H H 8.185 0.006 1 608 60 60 PHE HA H 4.566 0.011 1 609 60 60 PHE HB2 H 3.177 0.010 2 610 60 60 PHE HB3 H 2.987 0.005 2 611 60 60 PHE HD1 H 7.272 0.014 3 612 60 60 PHE HD2 H 7.272 0.014 3 613 60 60 PHE C C 176.441 0.000 1 614 60 60 PHE CA C 58.456 0.036 1 615 60 60 PHE CB C 39.602 0.042 1 616 60 60 PHE N N 121.644 0.023 1 617 61 61 GLY H H 8.278 0.004 1 618 61 61 GLY HA2 H 3.892 0.004 2 619 61 61 GLY HA3 H 3.892 0.004 2 620 61 61 GLY C C 173.878 0.000 1 621 61 61 GLY CA C 45.549 0.040 1 622 61 61 GLY N N 110.241 0.014 1 623 62 62 ALA H H 8.106 0.002 1 624 62 62 ALA HA H 4.288 0.009 1 625 62 62 ALA HB H 1.383 0.008 1 626 62 62 ALA C C 177.838 0.000 1 627 62 62 ALA CA C 52.693 0.045 1 628 62 62 ALA CB C 19.363 0.057 1 629 62 62 ALA N N 123.447 0.032 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label 3D_15N-separated_NOESY _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H H-aliphatic 3 H HN stop_ _Sample_label $sample_3 _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 30310 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 3 >> _Spectral_peak_list.Sample_label $sample_3 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name 3D_15N-separated_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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >> 1001 125.432 3.764 8.385 1 U 2.67E+05 0 e 0 17 5 16 >> 1002 125.432 4.564 8.387 1 U 2.45E+05 0 e 0 17 13 16 >> 1003 125.432 1.316 8.387 1 U 3.76E+05 0 e 0 17 21 16 >> 1004 124.274 5.102 8.491 1 U 4.78E+04 0 e 0 34 28 33 >> 1005 124.274 4.558 8.489 1 U 2.33E+05 0 e 0 34 13 33 >> 1006 124.274 1.584 8.491 1 U 7.66E+04 0 e 0 34 35 33 >> 1007 124.274 1.339 8.491 1 U 5.25E+04 0 e 0 34 31 33 >> 1008 123.957 5.096 9.228 1 U 2.73E+05 0 e 0 48 28 47 >> 1009 125.719 5.055 8.939 1 U 2.82E+05 0 e 0 72 56 71 >> 1010 125.719 3.992 8.940 1 U 8.07E+04 0 e 0 72 67 71 >> 1011 125.719 2.028 8.937 1 U 1.29E+05 0 e 0 72 68 71 >> 1012 125.719 1.485 8.937 1 U 1.55E+05 0 e 0 72 69 71 >> 1013 111.130 4.050 8.882 1 U 9.80E+04 0 e 0 80 78 79 >> 1014 111.130 2.046 8.883 1 U 7.23E+04 0 e 0 80 68 79 >> 1015 111.130 1.497 8.882 1 U 3.21E+04 0 e 0 80 69 79 >> 1016 111.130 7.042 8.882 1 U 5.31E+04 0 e 0 80 87 79 >> 1017 122.695 8.736 7.052 1 U 8.63E+04 0 e 0 88 101 87 >> 1018 122.695 8.871 7.052 1 U 5.82E+04 0 e 0 88 79 87 >> 1019 122.789 7.045 8.734 1 U 1.22E+05 0 e 0 102 87 101 >> 1020 122.789 3.965 8.733 1 U 1.25E+05 0 e 0 102 98 101 >> 1021 122.789 3.399 8.732 1 U 1.29E+05 0 e 0 102 100 101 >> 1022 122.789 2.733 8.739 1 U 1.25E+05 0 e 0 102 99 101 >> 1023 122.789 2.008 8.732 1 U 1.13E+05 0 e 0 102 89 101 >> 1024 122.789 8.266 8.734 1 U 7.62E+04 0 e 0 102 115 101 >> 1025 118.052 8.727 8.252 1 U 8.82E+04 0 e 0 116 101 115 >> 1026 118.052 7.524 8.254 1 U 7.83E+04 0 e 0 116 125 115 >> 1027 118.052 6.688 8.254 1 U 4.71E+04 0 e 0 116 103 115 >> 1028 118.052 4.801 8.257 1 U 5.94E+04 0 e 0 116 111 115 >> 1029 118.052 3.387 8.258 1 U 6.06E+04 0 e 0 116 100 115 >> 1030 118.052 1.903 8.254 1 U 1.24E+05 0 e 0 116 112 115 >> 1031 118.052 2.008 8.254 1 U 2.05E+05 0 e 0 116 114 115 >> 1032 118.052 1.587 8.257 1 U 6.71E+04 0 e 0 116 113 115 >> 1033 118.052 0.915 8.255 1 U 9.25E+04 0 e 0 116 117 115 >> 1034 117.192 8.260 7.526 1 U 6.02E+04 0 e 0 126 115 125 >> 1035 117.192 7.810 7.529 1 U 9.89E+04 0 e 0 126 132 125 >> 1037 117.192 4.228 7.531 1 U 7.33E+04 0 e 0 126 122 125 >> 1038 117.192 2.493 7.531 1 U 2.94E+04 0 e 0 126 127 125 >> 1039 117.192 2.213 7.529 1 U 9.74E+04 0 e 0 126 123 125 >> 1040 117.192 2.101 7.528 1 U 6.77E+04 0 e 0 126 124 125 >> 1042 108.080 8.400 7.662 1 U 1.05E+05 0 e 0 153 146 152 >> 1043 113.657 8.406 7.811 1 U 9.38E+04 0 e 0 133 146 132 >> 1044 113.657 7.518 7.810 1 U 8.02E+04 0 e 0 133 125 132 >> 1045 113.657 4.392 7.808 1 U 6.33E+04 0 e 0 133 131 132 >> 1046 113.657 1.687 7.810 1 U 1.12E+05 0 e 0 133 134 132 >> 1048 117.260 2.093 8.404 1 U 1.07E+05 0 e 0 147 142 146 >> 1049 117.260 2.484 8.406 1 U 1.61E+04 0 e 0 147 143 146 >> 1051 117.260 4.459 8.397 1 U 7.37E+04 0 e 0 147 141 146 >> 1052 117.260 7.661 8.403 1 U 9.87E+04 0 e 0 147 152 146 >> 1053 117.260 7.807 8.403 1 U 1.38E+05 0 e 0 147 132 146 >> 1054 108.080 4.506 7.662 1 U 4.02E+04 0 e 0 153 141 152 >> 1055 108.080 4.249 7.661 1 U 6.63E+04 0 e 0 153 150 152 >> 1056 108.080 3.851 7.659 1 U 6.69E+04 0 e 0 153 151 152 >> 1057 108.080 2.081 7.661 1 U 5.27E+04 0 e 0 153 142 152 >> 1058 106.195 4.751 7.393 1 U 8.71E+04 0 e 0 161 158 160 >> 1059 106.195 4.249 7.391 1 U 1.03E+05 0 e 0 161 150 160 >> 1060 106.195 3.840 7.391 1 U 8.14E+04 0 e 0 161 151 160 >> 1061 106.195 1.608 7.391 1 U 8.86E+04 0 e 0 161 189 160 >> 1062 106.195 1.327 7.391 1 U 6.10E+04 0 e 0 161 162 160 >> 1063 120.102 4.751 9.181 1 U 9.26E+05 0 e 0 173 158 172 >> 1064 120.102 2.163 9.176 1 U 7.22E+05 0 e 0 173 175 172 >> 1065 113.113 2.169 8.441 1 U 8.40E+04 0 e 0 181 175 180 >> 1066 113.113 3.904 8.441 1 U 2.25E+05 0 e 0 181 182 180 >> 1067 113.113 4.062 8.442 1 U 6.39E+04 0 e 0 181 179 180 >> 1068 113.113 7.901 8.444 1 U 1.07E+05 0 e 0 181 187 180 >> 1069 113.113 9.198 8.445 1 U 5.61E+04 0 e 0 181 172 180 >> 1072 126.919 8.456 7.897 1 U 1.31E+05 0 e 0 188 180 187 >> 1073 126.919 4.237 7.896 1 U 8.35E+04 0 e 0 188 186 187 >> 1074 126.919 3.892 7.895 1 U 6.98E+04 0 e 0 188 182 187 >> 1075 126.919 1.596 7.897 1 U 2.48E+05 0 e 0 188 189 187 >> 1076 126.919 1.351 7.897 1 U 2.62E+04 0 e 0 188 162 187 >> 1077 121.544 8.257 8.464 1 U 5.70E+04 0 e 0 199 206 198 >> 1078 121.544 7.889 8.466 1 U 6.36E+04 0 e 0 199 187 198 >> 1079 121.544 4.062 8.466 1 U 7.99E+04 0 e 0 199 194 198 >> 1080 121.544 3.892 8.466 1 U 3.08E+04 0 e 0 199 182 198 >> 1081 121.544 1.766 8.466 1 U 1.12E+05 0 e 0 199 195 198 >> 1082 121.544 1.602 8.466 1 U 1.80E+05 0 e 0 199 189 198 >> 1083 120.558 1.514 8.257 1 U 5.64E+04 0 e 0 207 208 206 >> 1085 120.558 1.888 8.257 1 U 3.45E+04 0 e 0 353 354 352 >> 1088 120.558 3.746 8.254 1 U 1.53E+04 0 e 0 207 205 206 >> 1089 120.558 4.073 8.257 1 U 3.32E+04 0 e 0 353 351 352 >> 1090 120.558 7.667 8.255 1 U 3.64E+04 0 e 0 207 213 206 >> 1092 120.558 8.462 8.258 1 U 3.84E+04 0 e 0 207 198 206 >> 1093 118.339 8.012 7.661 1 U 6.67E+04 0 e 0 214 220 213 >> 1094 118.339 8.263 7.664 1 U 4.86E+04 0 e 0 214 206 213 >> 1095 118.339 4.208 7.662 1 U 8.88E+04 0 e 0 214 212 213 >> 1096 118.339 3.775 7.662 1 U 2.15E+04 0 e 0 214 205 213 >> 1097 118.339 1.526 7.661 1 U 2.72E+05 0 e 0 214 215 213 >> 1098 121.105 7.649 8.008 1 U 7.79E+04 0 e 0 221 213 220 >> 1100 121.105 4.173 8.010 1 U 8.86E+04 0 e 0 221 219 220 >> 1101 121.105 1.526 8.010 1 U 2.50E+05 0 e 0 221 222 220 >> 1103 114.618 0.761 8.089 1 U 3.07E+04 0 e 0 233 254 232 >> 1104 114.618 1.748 8.090 1 U 1.72E+05 0 e 0 233 229 232 >> 1105 114.618 4.167 8.090 1 U 3.94E+04 0 e 0 233 219 232 >> 1106 114.618 4.319 8.092 1 U 5.30E+04 0 e 0 233 228 232 >> 1107 108.915 7.866 8.022 1 U 9.66E+04 0 e 0 241 250 240 >> 1108 108.915 3.945 8.023 1 U 1.92E+05 0 e 0 241 242 240 >> 1110 108.915 1.754 8.023 1 U 3.09E+04 0 e 0 241 229 240 >> 1111 124.274 9.212 8.492 1 U 2.53E+04 0 e 0 34 47 33 >> 1112 123.957 9.388 9.225 1 U 9.95E+04 0 e 0 48 417 47 >> 1113 122.711 2.011 7.053 1 U 2.37E+05 0 e 0 88 89 87 >> 1116 126.919 4.068 7.894 1 U 3.31E+04 0 e 0 188 179 187 >> 1117 119.093 4.658 8.515 1 U 1.59E+05 0 e 0 262 258 261 >> 1118 119.093 4.722 8.515 1 U 1.90E+05 0 e 0 262 248 261 >> 1119 119.008 2.841 8.517 1 U 1.28E+05 0 e 0 262 264 261 >> 1120 119.104 2.199 8.516 1 U 1.34E+05 0 e 0 262 249 261 >> 1121 119.093 1.462 8.515 1 U 1.62E+04 0 e 0 262 289 261 >> 1123 119.093 0.761 8.514 1 U 5.74E+04 0 e 0 262 254 261 >> 1124 124.705 7.178 7.714 1 U 8.47E+04 0 e 0 288 300 287 >> 1125 124.689 4.185 7.714 1 U 6.47E+04 0 e 0 288 286 287 >> 1126 124.738 2.846 7.713 1 U 2.84E+04 0 e 0 288 264 287 >> 1127 124.689 1.464 7.714 1 U 1.60E+05 0 e 0 288 289 287 >> 1128 116.452 7.714 7.182 1 U 1.34E+05 0 e 0 301 287 300 >> 1129 116.454 8.220 7.180 1 U 1.15E+05 0 e 0 301 308 300 >> 1130 116.452 3.682 7.176 1 U 6.97E+04 0 e 0 301 296 300 >> 1131 116.452 4.173 7.176 1 U 4.77E+04 0 e 0 301 286 300 >> 1134 116.417 2.208 7.172 1 U 1.86E+05 0 e 0 301 297 300 >> 1135 116.402 1.243 7.170 1 U 6.16E+04 0 e 0 301 299 300 >> 1136 115.031 7.170 8.212 1 U 1.00E+05 0 e 0 309 300 308 >> 1137 115.031 8.035 8.212 1 U 4.42E+04 0 e 0 309 319 308 >> 1138 115.031 4.086 8.212 1 U 9.44E+04 0 e 0 309 307 308 >> 1139 115.031 3.980 8.213 1 U 1.21E+05 0 e 0 309 310 308 >> 1141 115.031 1.497 8.213 1 U 1.53E+04 0 e 0 309 289 308 >> 1142 115.031 0.930 8.212 1 U 2.65E+04 0 e 0 309 303 308 >> 1143 119.151 8.229 8.038 1 U 6.79E+04 0 e 0 320 308 319 >> 1144 119.180 7.460 8.036 1 U 5.34E+04 0 e 0 320 333 319 >> 1145 119.182 4.019 8.037 1 U 1.31E+05 0 e 0 320 314 319 >> 1146 119.174 4.185 8.036 1 U 3.72E+04 0 e 0 320 286 319 >> 1147 119.164 2.172 8.036 1 U 1.59E+05 0 e 0 320 322 319 >> 1148 118.687 8.068 7.465 1 U 1.64E+05 0 e 0 334 343 333 >> 1149 118.741 4.132 7.469 1 U 4.92E+04 0 e 0 334 328 333 >> 1150 118.741 2.636 7.466 1 U 6.92E+04 0 e 0 334 336 333 >> 1153 119.749 8.255 8.082 1 U 8.70E+04 0 e 0 344 352 343 >> 1155 119.694 7.471 8.082 1 U 8.05E+04 0 e 0 344 333 343 >> 1156 119.737 3.688 8.082 1 U 6.99E+04 0 e 0 344 341 343 >> 1157 119.737 4.132 8.084 1 U 4.14E+04 0 e 0 344 328 343 >> 1158 119.742 2.157 8.082 1 U 1.36E+05 0 e 0 344 342 343 >> 1160 119.725 0.966 8.082 1 U 1.52E+05 0 e 0 344 347 343 >> 1161 118.945 8.257 7.667 1 U 6.78E+04 0 e 0 360 352 359 >> 1162 118.945 7.877 7.669 1 U 8.19E+04 0 e 0 360 366 359 >> 1163 118.923 4.318 7.665 1 U 7.50E+04 0 e 0 360 358 359 >> 1165 118.945 1.526 7.669 1 U 1.30E+05 0 e 0 360 361 359 >> 1166 106.956 7.614 7.875 1 U 1.11E+05 0 e 0 367 373 366 >> 1167 106.956 7.679 7.873 1 U 5.85E+04 0 e 0 367 359 366 >> 1168 107.005 3.902 7.873 1 U 1.78E+05 0 e 0 367 368 366 >> 1169 106.956 1.520 7.876 1 U 2.64E+04 0 e 0 367 361 366 >> 1170 118.475 7.877 7.606 1 U 6.54E+04 0 e 0 374 366 373 >> 1171 118.437 4.242 7.608 1 U 6.38E+04 0 e 0 374 372 373 >> 1172 118.475 3.916 7.606 1 U 1.90E+04 0 e 0 374 368 373 >> 1173 118.466 1.694 7.607 1 U 1.34E+05 0 e 0 374 375 373 >> 1175 124.700 4.541 7.650 1 U 2.58E+05 0 e 0 397 380 396 >> 1176 124.714 1.695 7.653 1 U 6.16E+04 0 e 0 397 393 396 >> 1177 124.842 5.131 8.699 1 U 3.96E+04 0 e 0 407 403 406 >> 1178 124.819 4.371 8.698 1 U 2.32E+05 0 e 0 407 392 406 >> 1179 124.870 2.441 8.696 1 U 8.61E+04 0 e 0 407 404 406 >> 1180 124.842 2.122 8.700 1 U 7.17E+04 0 e 0 407 405 406 >> 1181 124.895 1.703 8.699 1 U 3.79E+04 0 e 0 407 393 406 >> 1182 124.842 0.749 8.697 1 U 5.74E+04 0 e 0 407 398 406 >> 1183 122.671 5.149 9.368 1 U 3.76E+05 0 e 0 418 403 417 >> 1184 122.671 1.958 9.375 1 U 1.86E+05 0 e 0 418 414 417 >> 1185 124.730 4.357 8.849 1 U 2.94E+05 0 e 0 428 413 427 >> 1187 124.738 0.556 8.849 1 U 6.05E+04 0 e 0 428 420 427 >> 1188 123.531 1.321 8.760 1 U 7.08E+04 0 e 0 439 436 438 >> 1189 123.531 1.666 8.760 1 U 1.57E+05 0 e 0 439 435 438 >> 1190 123.531 4.558 8.763 1 U 2.94E+05 0 e 0 439 424 438 >> 1191 123.531 5.043 8.761 1 U 1.12E+05 0 e 0 439 434 438 >> 1192 126.321 7.164 8.804 1 U 1.68E+05 0 e 0 451 452 450 >> 1193 126.321 5.032 8.808 1 U 2.49E+05 0 e 0 451 434 450 >> 1194 126.321 3.092 8.808 1 U 1.02E+05 0 e 0 451 448 450 >> 1195 118.657 4.527 8.132 1 U 7.80E+04 0 e 0 468 464 467 >> 1196 118.674 3.063 8.130 1 U 7.59E+04 0 e 0 468 465 467 >> 1197 118.674 2.642 8.128 1 U 4.97E+04 0 e 0 468 466 467 >> 1198 118.674 3.273 8.133 1 U 6.99E+04 0 e 0 468 449 467 >> 1199 108.052 7.866 8.090 1 U 6.15E+04 0 e 0 474 482 473 >> 1200 108.052 4.401 8.090 1 U 7.02E+04 0 e 0 474 471 473 >> 1201 108.052 3.659 8.090 1 U 1.18E+05 0 e 0 474 472 473 >> 1202 121.856 8.087 7.866 1 U 1.38E+05 0 e 0 483 473 482 >> 1203 121.828 8.146 7.866 1 U 7.36E+04 0 e 0 483 467 482 >> 1205 121.828 4.260 7.866 1 U 4.98E+04 0 e 0 483 478 482 >> 1206 121.828 3.074 7.868 1 U 2.93E+04 0 e 0 483 448 482 >> 1207 121.832 1.859 7.865 1 U 6.96E+04 0 e 0 483 479 482 >> 1208 119.870 4.251 8.046 1 U 3.08E+05 0 e 0 495 478 494 >> 1209 119.810 1.707 8.044 1 U 5.49E+04 0 e 0 495 493 494 >> 1210 119.810 0.825 8.044 1 U 4.97E+04 0 e 0 495 498 494 >> 1211 121.143 5.410 8.975 1 U 2.36E+05 0 e 0 506 492 505 >> 1212 121.143 4.658 8.970 1 U 3.96E+04 0 e 0 506 502 505 >> 1215 121.681 4.652 9.095 1 U 2.60E+05 0 e 0 513 502 512 >> 1216 121.681 4.693 9.096 1 U 2.41E+05 0 e 0 513 509 512 >> 1217 121.681 2.122 9.092 1 U 7.28E+04 0 e 0 513 503 512 >> 1219 130.427 4.675 9.578 1 U 2.20E+05 0 e 0 519 509 518 >> 1220 117.189 7.312 8.505 1 U 6.82E+04 0 e 0 531 542 530 >> 1221 117.164 4.149 8.509 1 U 4.78E+04 0 e 0 531 525 530 >> 1222 117.164 2.326 8.507 1 U 1.81E+04 0 e 0 531 533 530 >> 1223 117.164 1.952 8.507 1 U 1.09E+05 0 e 0 531 532 530 >> 1225 117.164 9.572 8.510 1 U 3.23E+04 0 e 0 531 518 530 >> 1226 118.424 1.511 7.318 1 U 1.85E+05 0 e 0 543 544 542 >> 1227 118.534 4.401 7.319 1 U 1.19E+05 0 e 0 543 540 542 >> 1228 120.474 4.436 7.823 1 U 6.26E+04 0 e 0 555 540 554 >> 1231 120.474 0.766 7.821 1 U 4.39E+04 0 e 0 555 545 554 >> 1232 120.474 7.316 7.819 1 U 8.18E+04 0 e 0 555 542 554 >> 1233 118.461 7.751 8.562 1 U 4.19E+04 0 e 0 574 583 573 >> 1234 118.464 4.506 8.564 1 U 7.16E+04 0 e 0 574 572 573 >> 1235 118.468 4.421 8.562 1 U 1.19E+05 0 e 0 574 564 573 >> 1236 118.428 2.656 8.561 1 U 9.51E+04 0 e 0 574 575 573 >> 1237 118.464 1.964 8.562 1 U 2.64E+04 0 e 0 574 582 573 >> 1238 118.823 8.549 7.752 1 U 2.76E+04 0 e 0 584 573 583 >> 1239 118.823 8.193 7.752 1 U 3.79E+04 0 e 0 584 595 583 >> 1240 118.823 4.494 7.754 1 U 6.75E+04 0 e 0 584 572 583 >> 1241 118.823 3.998 7.755 1 U 5.45E+04 0 e 0 584 581 583 >> 1242 118.794 2.653 7.751 1 U 2.58E+04 0 e 0 584 575 583 >> 1243 118.893 1.968 7.759 1 U 7.42E+04 0 e 0 584 582 583 >> 1245 121.677 7.750 8.181 1 U 7.68E+04 0 e 0 596 583 595 >> 1247 121.667 4.559 8.176 1 U 4.24E+04 0 e 0 596 592 595 >> 1248 121.701 4.003 8.183 1 U 7.11E+04 0 e 0 596 581 595 >> 1249 121.638 3.191 8.180 1 U 2.35E+04 0 e 0 596 593 595 >> 1250 121.654 2.992 8.178 1 U 5.44E+04 0 e 0 596 594 595 >> 1251 121.673 1.962 8.178 1 U 4.56E+04 0 e 0 596 582 595 >> 1252 121.638 0.731 8.180 1 U 2.71E+04 0 e 0 596 587 595 >> 1253 110.262 3.892 8.274 1 U 1.99E+05 0 e 0 601 602 600 >> 1254 110.220 4.557 8.275 1 U 1.03E+05 0 e 0 601 592 600 >> 1256 123.479 1.374 8.106 1 U 7.43E+04 0 e 0 608 609 607 >> 1257 123.493 3.884 8.109 1 U 8.28E+04 0 e 0 608 602 607 >> 1258 123.479 4.284 8.107 1 U 2.10E+04 0 e 0 608 606 607 >> 1259 123.479 8.275 8.106 1 U 5.59E+04 0 e 0 608 600 607 >> 1260 120.608 4.249 8.192 1 U 7.98E+04 0 e 0 621 616 620 >> 1261 120.608 4.307 8.192 1 U 8.72E+04 0 e 0 621 606 620 >> 1262 120.608 1.397 8.190 1 U 2.42E+04 0 e 0 621 609 620 >> 1263 120.845 4.155 8.287 1 U 4.58E+04 0 e 0 629 627 628 >> 1264 120.845 4.255 8.284 1 U 8.31E+04 0 e 0 629 616 628 >> 1265 120.835 1.859 8.283 1 U 4.97E+04 0 e 0 629 630 628 >> 1267 120.608 1.506 8.190 1 U 3.93E+04 0 e 0 621 618 620 >> 1268 120.608 1.605 8.190 1 U 8.64E+04 0 e 0 621 617 620 >> 1269 125.443 8.383 8.387 1 U 1.00E+06 0 e 0 17 16 16 >> 1270 124.252 8.488 8.486 1 U 1.00E+06 0 e 0 34 33 33 >> 1271 123.989 9.227 9.226 1 U 1.00E+06 0 e 0 48 47 47 >> 1272 125.691 8.936 8.938 1 U 1.00E+06 0 e 0 72 71 71 >> 1273 111.142 8.886 8.883 1 U 1.00E+06 0 e 0 80 79 79 >> 1274 122.693 7.047 7.051 1 U 1.00E+06 0 e 0 88 87 87 >> 1275 122.743 8.728 8.733 1 U 1.00E+06 0 e 0 102 101 101 >> 1276 118.063 8.248 8.256 1 U 1.00E+06 0 e 0 116 115 115 >> 1277 117.184 7.527 7.530 1 U 1.00E+06 0 e 0 126 125 125 >> 1278 113.677 7.807 7.812 1 U 1.00E+06 0 e 0 133 132 132 >> 1279 117.248 8.399 8.398 1 U 1.00E+06 0 e 0 147 146 146 >> 1280 108.100 7.661 7.660 1 U 1.00E+06 0 e 0 153 152 152 >> 1281 106.192 7.385 7.388 1 U 1.00E+06 0 e 0 161 160 160 >> 1282 120.102 9.198 9.184 1 U 1.00E+06 0 e 0 173 172 172 >> 1283 113.130 8.443 8.442 1 U 1.00E+06 0 e 0 181 180 180 >> 1284 126.923 7.895 7.897 1 U 1.00E+06 0 e 0 188 187 187 >> 1285 121.515 8.463 8.466 1 U 1.00E+06 0 e 0 199 198 198 >> 1286 118.365 7.659 7.661 1 U 1.00E+06 0 e 0 214 213 213 >> 1287 120.560 8.251 8.257 1 U 1.00E+06 0 e 0 207 206 206 >> 1288 121.110 8.012 8.010 1 U 1.00E+06 0 e 0 221 220 220 >> 1289 114.645 8.083 8.089 1 U 1.00E+06 0 e 0 233 232 232 >> 1290 108.915 8.024 8.023 1 U 1.00E+06 0 e 0 241 240 240 >> 1291 111.413 7.871 7.868 1 U 1.00E+06 0 e 0 251 250 250 >> 1292 111.413 8.029 7.869 1 U 1.06E+05 0 e 0 251 240 250 >> 1293 111.413 8.099 7.869 1 U 4.71E+04 0 e 0 251 232 250 >> 1294 111.413 4.710 7.872 1 U 4.71E+04 0 e 0 251 248 250 >> 1295 111.413 0.743 7.870 1 U 1.27E+05 0 e 0 251 254 250 >> 1296 119.110 8.517 8.515 1 U 1.00E+06 0 e 0 262 261 261 >> 1297 124.066 9.250 9.251 1 U 1.00E+06 0 e 0 274 273 273 >> 1298 124.715 7.711 7.714 1 U 1.00E+06 0 e 0 288 287 287 >> 1299 116.456 7.173 7.176 1 U 1.00E+06 0 e 0 301 300 300 >> 1300 115.015 8.208 8.212 1 U 1.00E+06 0 e 0 309 308 308 >> 1301 119.187 8.036 8.037 1 U 1.00E+06 0 e 0 320 319 319 >> 1302 118.714 7.462 7.466 1 U 1.00E+06 0 e 0 334 333 333 >> 1303 119.714 8.079 8.082 1 U 1.00E+06 0 e 0 344 343 343 >> 1304 120.560 8.251 8.257 1 U 1.00E+06 0 e 0 353 352 352 >> 1305 118.945 7.661 7.667 1 U 1.00E+06 0 e 0 360 359 359 >> 1306 106.959 7.871 7.874 1 U 1.00E+06 0 e 0 367 366 366 >> 1307 118.458 7.603 7.607 1 U 1.00E+06 0 e 0 374 373 373 >> 1308 123.876 4.885 9.227 1 U 6.57E+04 0 e 0 48 43 47 >> 1309 125.823 0.838 8.941 1 U 3.86E+04 0 e 0 72 74 71 >> 1310 125.624 2.579 8.934 1 U 4.34E+04 0 e 0 72 58 71 >> 1311 111.130 3.936 8.881 1 U 1.06E+05 0 e 0 80 81 79 >> 1313 118.052 2.709 8.252 1 U 2.71E+04 0 e 0 116 99 115 >> 1316 108.080 2.475 7.665 1 U 3.75E+04 0 e 0 153 143 152 >> 1317 109.759 2.610 7.433 1 U 6.72E+04 0 e 0 174 170 168 >> 1318 109.759 2.224 7.433 1 U 5.44E+04 0 e 0 174 171 168 >> 1319 109.722 6.961 7.436 1 U 5.49E+05 0 e 0 174 169 168 >> 1320 109.701 7.432 7.435 1 U 1.00E+06 0 e 0 174 168 168 >> 1321 109.761 0.956 6.960 1 U 4.35E+04 0 e 0 174 118 169 >> 1322 109.684 6.962 6.966 1 U 1.00E+06 0 e 0 174 169 169 >> 1323 109.746 7.432 6.966 1 U 5.56E+05 0 e 0 174 168 169 >> 1324 112.135 2.359 7.613 1 U 3.56E+04 0 e 0 275 271 269 >> 1325 112.135 2.142 7.614 1 U 3.63E+04 0 e 0 275 272 269 >> 1326 112.159 6.984 7.610 1 U 4.96E+05 0 e 0 275 270 269 >> 1327 112.133 7.609 7.611 1 U 1.00E+06 0 e 0 275 269 269 >> 1328 112.137 6.988 6.991 1 U 1.00E+06 0 e 0 275 270 270 >> 1329 112.150 7.610 6.991 1 U 3.30E+05 0 e 0 275 269 270 >> 1331 114.618 1.441 8.090 1 U 2.89E+04 0 e 0 233 230 232 >> 1332 114.618 1.535 8.090 1 U 1.16E+05 0 e 0 233 222 232 >> 1333 111.413 3.960 7.870 1 U 4.25E+04 0 e 0 251 242 250 >> 1335 114.131 7.089 7.092 1 U 1.00E+06 0 e 0 263 260 260 >> 1336 114.111 7.814 7.092 1 U 2.26E+05 0 e 0 263 259 260 >> 1338 116.452 1.532 7.174 1 U 9.79E+04 0 e 0 301 298 300 >> 1339 116.452 1.485 7.174 1 U 1.09E+05 0 e 0 301 289 300 >> 1342 119.174 2.513 8.035 1 U 2.34E+04 0 e 0 320 317 319 >> 1344 124.715 7.656 7.650 1 U 1.00E+06 0 e 0 397 396 396 >> 1345 124.843 8.703 8.698 1 U 1.00E+06 0 e 0 407 406 406 >> 1346 121.828 1.625 7.867 1 U 8.49E+04 0 e 0 483 480 482 >> 1347 121.679 9.092 9.091 1 U 1.00E+06 0 e 0 513 512 512 >> 1348 130.434 9.588 9.584 1 U 1.00E+06 0 e 0 519 518 518 >> 1349 118.522 7.318 7.322 1 U 1.00E+06 0 e 0 543 542 542 >> 1350 120.454 7.817 7.819 1 U 1.00E+06 0 e 0 555 554 554 >> 1351 120.366 4.670 7.823 1 U 3.34E+04 0 e 0 555 550 554 >> 1353 118.522 7.831 7.321 1 U 3.38E+04 0 e 0 543 554 542 >> 1355 125.432 1.692 8.386 1 U 6.00E+05 0 e 0 17 18 16 >> 1356 122.671 9.364 9.366 1 U 1.00E+06 0 e 0 418 417 417 >> 1357 124.716 8.847 8.848 1 U 1.00E+06 0 e 0 428 427 427 >> 1358 123.497 8.759 8.763 1 U 1.00E+06 0 e 0 439 438 438 >> 1359 126.330 8.811 8.811 1 U 1.00E+06 0 e 0 451 450 450 >> 1360 118.689 8.122 8.125 1 U 1.00E+06 0 e 0 468 467 467 >> 1361 108.078 8.090 8.088 1 U 1.00E+06 0 e 0 474 473 473 >> 1362 121.827 7.867 7.866 1 U 1.00E+06 0 e 0 483 482 482 >> 1363 119.810 8.044 8.046 1 U 1.00E+06 0 e 0 495 494 494 >> 1364 121.147 8.976 8.972 1 U 1.00E+06 0 e 0 506 505 505 >> 1365 117.157 8.507 8.507 1 U 1.00E+06 0 e 0 531 530 530 >> 1366 118.448 8.562 8.562 1 U 1.00E+06 0 e 0 574 573 573 >> 1367 118.847 7.753 7.751 1 U 1.00E+06 0 e 0 584 583 583 >> 1368 121.652 8.181 8.178 1 U 1.00E+06 0 e 0 596 595 595 >> 1369 110.255 8.271 8.276 1 U 1.00E+06 0 e 0 601 600 600 >> 1370 123.472 8.103 8.104 1 U 1.00E+06 0 e 0 608 607 607 >> 1371 120.625 8.190 8.189 1 U 1.00E+06 0 e 0 621 620 620 >> 1372 120.836 8.283 8.283 1 U 1.00E+06 0 e 0 629 628 628 >>; >> >> 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 . . N 15 N . aliased 32 ppm . . . 118.8 . . 30310 1 >> 2 . . H 1 H-aliphatic . aliased 12 ppm . . . 4.86 . . 30310 1 >> 3 . . H 1 HN . . 12 ppm . . . 4.86 . . 30310 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label 3D_13C-separated_NOESY _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C-aliphatic 2 H H-aliphatic 3 H H-aliphatic stop_ _Sample_label $sample_2 _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 30310 >> _Spectral_peak_list.ID 2 >> _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.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name 3D_13C-separated_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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >> 1 11.342 6.720 0.590 1 U 3.17e+005 0 e 0 411 103 419 >> 2 11.342 6.568 0.590 1 U 1.97e+005 0 e 0 411 104 419 >> 3 11.405 4.376 0.594 1 U 1.42e+006 0 e 0 411 413 419 >> 4 11.342 4.019 0.596 1 U 4.61e+005 0 e 0 411 67 419 >> 5 11.410 2.901 0.595 1 U 5.93e+005 0 e 0 411 510 419 >> 6 11.451 1.985 0.591 1 U 7.59e+005 0 e 0 411 414 419 >> 7 11.399 1.356 0.594 1 U 1.99e+006 0 e 0 411 415 419 >> 8 11.342 0.984 0.595 1 U 2.25e+006 0 e 0 411 416 419 >> 9 72.179 1.343 4.752 1 U 1.91e+006 0 e 0 156 162 159 >> 10 68.938 4.355 4.352 1 U 1.66e+007 0 e 0 456 459 459 >> 11 68.946 4.048 4.351 1 U 1.97e+006 0 e 0 456 458 459 >> 12 68.995 1.365 4.353 1 U 2.08e+006 0 e 0 456 460 459 >> 13 65.581 4.352 4.042 1 U 1.71e+006 0 e 0 455 459 458 >> 14 65.632 4.047 4.043 1 U 1.61e+007 0 e 0 455 458 458 >> 15 65.579 1.363 4.042 1 U 1.7e+006 0 e 0 455 460 458 >> 16 59.971 4.768 4.773 1 U 2.13e+006 0 e 0 155 158 158 >> 17 59.971 1.335 4.772 1 U 1.71e+006 0 e 0 155 162 158 >> 18 59.966 0.948 4.771 1 U 6.33e+005 0 e 0 155 118 158 >> 19 41.465 6.714 1.823 1 U 2.61e+005 0 e 0 39 103 44 >> 20 41.465 0.966 1.826 1 U 1.13e+006 0 e 0 39 50 44 >> 21 41.491 3.633 1.823 1 U 2.16e+005 0 e 0 39 59 44 >> 22 41.465 3.961 1.826 1 U 2.28e+005 0 e 0 39 60 44 >> 23 63.135 5.075 5.070 1 U 1.37e+006 0 e 0 52 56 56 >> 24 63.219 2.590 5.066 1 U 9.76e+005 0 e 0 52 58 56 >> 25 63.130 2.132 5.066 1 U 4.7e+005 0 e 0 52 61 56 >> 26 63.130 1.933 5.070 1 U 4.96e+005 0 e 0 52 57 56 >> 27 64.111 2.343 4.423 1 U 1.87e+006 0 e 0 560 565 564 >> 28 64.083 1.957 4.421 1 U 1.17e+006 0 e 0 560 566 564 >> 29 64.083 2.062 4.421 1 U 7.89e+005 0 e 0 560 568 564 >> 30 64.083 0.791 4.423 1 U 3.9e+005 0 e 0 560 252 564 >> 31 64.083 3.732 4.421 1 U 1.98e+005 0 e 0 560 567 564 >> 32 64.177 4.424 4.422 1 U 1.37e+007 0 e 0 560 564 564 >> 33 66.188 2.179 3.705 1 U 7.27e+005 0 e 0 337 342 341 >> 34 66.159 0.974 3.707 1 U 2.85e+006 0 e 0 337 347 341 >> 35 66.141 3.710 3.706 1 U 1.38e+007 0 e 0 337 341 341 >> 36 32.299 4.422 2.339 1 U 8.96e+005 0 e 0 561 564 565 >> 37 57.497 2.523 4.501 1 U 1.09e+006 0 e 0 137 143 141 >> 38 57.529 2.106 4.504 1 U 6.02e+005 0 e 0 137 142 141 >> 39 57.423 4.511 4.502 1 U 6.2e+006 0 e 0 137 141 141 >> 40 32.203 0.973 2.178 1 U 2.57e+006 0 e 0 338 347 342 >> 41 32.105 3.709 2.176 1 U 4.12e+005 0 e 0 338 341 342 >> 42 63.519 0.952 3.697 1 U 1.23e+006 0 e 0 291 303 296 >> 43 63.448 0.732 3.696 1 U 8.59e+005 0 e 0 291 302 296 >> 44 63.519 3.701 3.695 1 U 8.8e+006 0 e 0 291 296 296 >> 45 63.448 1.259 3.698 1 U 2.34e+005 0 e 0 291 299 296 >> 46 63.448 1.523 3.699 1 U 3.1e+005 0 e 0 291 298 296 >> 47 63.448 2.220 3.701 1 U 4.1e+005 0 e 0 291 297 296 >> 48 37.883 0.574 1.973 1 U 1.41e+006 0 e 0 410 419 414 >> 49 37.808 0.990 1.972 1 U 6.48e+005 0 e 0 410 416 414 >> 50 37.808 1.365 1.972 1 U 6.15e+005 0 e 0 410 415 414 >> 51 37.808 1.974 1.972 1 U 5.32e+006 0 e 0 410 414 414 >> 52 13.722 4.384 0.750 1 U 6.59e+005 0 e 0 389 392 398 >> 53 50.827 4.713 3.726 1 U 8.88e+005 0 e 0 562 550 567 >> 54 55.202 3.844 3.843 1 U 1.43e+007 0 e 0 2 5 5 >> 55 55.218 1.738 3.843 1 U 3.17e+006 0 e 0 2 6 5 >> 56 55.254 4.582 3.847 1 U 9.4e+005 0 e 0 2 447 5 >> 57 50.825 4.420 3.721 1 U 1.97e+005 0 e 0 562 564 567 >> 58 50.802 3.729 3.726 1 U 1.25e+007 0 e 0 562 567 567 >> 59 50.822 3.247 3.730 1 U 1.74e+005 0 e 0 562 557 567 >> 60 50.770 2.338 3.727 1 U 3.04e+005 0 e 0 562 565 567 >> 61 50.770 1.781 3.729 1 U 3.91e+005 0 e 0 562 552 567 >> 62 50.776 2.058 3.727 1 U 2.4e+006 0 e 0 562 568 567 >> 63 50.770 1.939 3.727 1 U 9.1e+005 0 e 0 562 551 567 >> 64 55.203 7.175 3.844 1 U 1.29e+005 0 e 0 2 452 5 >> 65 35.695 4.573 1.740 1 U 3.6e+005 0 e 0 10 13 14 >> 66 35.695 4.573 1.649 1 U 2.7e+005 0 e 0 10 13 15 >> 67 35.695 1.380 1.743 1 U 1.25e+006 0 e 0 10 21 14 >> 68 35.695 1.380 1.655 1 U 1.53e+006 0 e 0 10 21 15 >> 69 24.737 4.567 1.375 1 U 3.22e+005 0 e 0 12 13 21 >> 70 24.737 2.926 1.375 1 U 4.25e+005 0 e 0 12 20 21 >> 71 41.928 1.374 2.932 1 U 1.35e+006 0 e 0 11 21 20 >> 72 41.928 1.655 2.932 1 U 1.5e+006 0 e 0 11 19 20 >> 73 22.127 6.715 0.391 1 U 3.77e+005 0 e 0 192 103 200 >> 74 22.203 6.577 0.391 1 U 6.43e+005 0 e 0 192 104 200 >> 75 41.465 0.641 1.825 1 U 6.91e+005 0 e 0 39 49 44 >> 76 22.212 1.336 0.389 1 U 2.02e+006 0 e 0 192 197 200 >> 77 18.549 4.374 0.559 1 U 1.15e+006 0 e 0 412 413 420 >> 78 18.390 4.014 0.560 1 U 1.66e+005 0 e 0 412 67 420 >> 79 17.597 3.972 0.968 1 U 1.02e+006 0 e 0 42 60 50 >> 80 17.704 6.701 0.970 1 U 1.14e+006 0 e 0 42 103 50 >> 81 17.597 6.574 0.970 1 U 2.51e+005 0 e 0 42 104 50 >> 82 18.479 4.387 0.760 1 U 1.61e+006 0 e 0 391 392 399 >> 83 19.284 3.784 0.753 1 U 2.59e+006 0 e 0 247 205 253 >> 84 18.560 3.705 0.945 1 U 2.12e+006 0 e 0 295 296 303 >> 85 22.401 5.436 0.753 1 U 9.2e+005 0 e 0 490 492 496 >> 86 19.257 2.218 0.752 1 U 3.07e+006 0 e 0 247 249 253 >> 87 53.213 2.863 4.677 1 U 2.68e+006 0 e 0 256 264 258 >> 88 51.160 0.972 3.967 1 U 1.4e+005 0 e 0 54 50 60 >> 89 51.195 3.622 3.966 1 U 1.69e+006 0 e 0 54 59 60 >> 90 51.160 3.972 3.965 1 U 1.74e+006 0 e 0 54 60 60 >> 91 51.160 4.857 3.962 1 U 2.64e+005 0 e 0 54 43 60 >> 92 51.160 4.863 3.618 1 U 1.2e+005 0 e 0 54 43 59 >> 93 51.160 0.972 3.622 1 U 2.09e+005 0 e 0 54 50 59 >> 94 51.159 2.132 3.964 1 U 9.12e+005 0 e 0 54 61 60 >> 95 51.160 2.127 3.621 1 U 9.44e+005 0 e 0 54 61 59 >> 96 51.160 1.822 3.624 1 U 3.73e+005 0 e 0 54 44 59 >> 97 51.160 1.816 3.965 1 U 2.47e+005 0 e 0 54 44 60 >> 98 51.211 3.973 3.623 1 U 1.35e+006 0 e 0 54 60 59 >> 99 51.155 3.631 3.618 1 U 2.11e+006 0 e 0 54 59 59 >> 100 28.162 3.632 2.131 1 U 6.63e+005 0 e 0 55 59 61 >> 101 32.881 5.068 2.585 1 U 1.25e+005 0 e 0 53 56 58 >> 102 27.518 4.432 2.057 1 U 3.5e+005 0 e 0 563 564 568 >> 103 27.623 3.729 2.060 1 U 1.92e+006 0 e 0 563 567 568 >> 104 27.500 2.050 2.059 1 U 1.96e+007 0 e 0 563 568 568 >> 105 27.500 2.326 2.058 1 U 2.06e+006 0 e 0 563 565 568 >> 106 32.193 3.720 1.958 1 U 2.77e+005 0 e 0 561 567 566 >> 107 32.193 3.720 2.339 1 U 3.3e+005 0 e 0 561 567 565 >> 108 35.318 3.910 2.608 1 U 2.7e+005 0 e 0 166 167 170 >> 109 35.339 3.908 2.237 1 U 4.02e+005 0 e 0 166 167 171 >> 110 35.393 0.949 2.616 1 U 7.45e+005 0 e 0 166 118 170 >> 111 35.328 0.943 2.241 1 U 8.56e+005 0 e 0 166 118 171 >> 112 35.336 2.618 2.615 1 U 6.21e+006 0 e 0 166 170 170 >> 113 35.374 2.226 2.613 1 U 3.27e+006 0 e 0 166 171 170 >> 114 35.350 2.618 2.240 1 U 2.56e+006 0 e 0 166 170 171 >> 115 35.287 2.229 2.238 1 U 8.44e+006 0 e 0 166 171 171 >> 116 17.672 1.819 0.966 1 U 2.91e+006 0 e 0 42 44 50 >> 117 17.641 2.761 0.964 1 U 4.66e+005 0 e 0 42 99 50 >> 118 17.670 3.421 0.967 1 U 2.49e+005 0 e 0 42 100 50 >> 119 17.597 3.624 0.967 1 U 3.25e+005 0 e 0 42 59 50 >> 120 17.487 4.876 0.969 1 U 1.81e+005 0 e 0 42 43 50 >> 121 17.597 0.635 0.967 1 U 2.27e+006 0 e 0 42 49 50 >> 122 17.597 0.969 0.964 1 U 7.32e+007 0 e 0 42 50 50 >> 123 42.249 4.028 2.056 1 U 3.24e+005 0 e 0 64 67 68 >> 124 42.183 4.013 1.494 1 U 3.64e+005 0 e 0 64 67 69 >> 125 55.044 1.375 4.574 1 U 9.22e+005 0 e 0 9 21 13 >> 126 55.320 1.575 5.128 1 U 9.93e+005 0 e 0 23 35 28 >> 127 55.223 1.350 5.125 1 U 3.85e+005 0 e 0 23 31 28 >> 128 55.223 1.145 5.122 1 U 4.47e+005 0 e 0 23 32 28 >> 129 55.263 5.129 5.126 1 U 3e+006 0 e 0 23 28 28 >> 130 55.223 4.567 5.125 1 U 7.23e+005 0 e 0 23 424 28 >> 131 34.144 1.155 1.592 1 U 5.35e+005 0 e 0 24 32 29 >> 132 34.059 1.157 1.538 1 U 4.89e+005 0 e 0 24 32 30 >> 133 34.138 1.339 1.546 1 U 1.32e+006 0 e 0 24 31 30 >> 134 34.114 1.345 1.587 1 U 1.17e+006 0 e 0 24 31 29 >> 135 34.059 2.880 1.591 1 U 1.81e+005 0 e 0 24 37 29 >> 136 34.059 2.885 1.544 1 U 6.89e+004 0 e 0 24 37 30 >> 137 34.059 5.129 1.541 1 U 2.17e+005 0 e 0 24 28 30 >> 138 34.059 5.129 1.591 1 U 2.09e+005 0 e 0 24 28 29 >> 139 25.914 2.892 1.350 1 U 2.86e+005 0 e 0 27 37 31 >> 140 25.975 2.891 1.142 1 U 2.57e+005 0 e 0 27 37 32 >> 141 25.975 5.135 1.138 1 U 1.39e+005 0 e 0 27 28 32 >> 142 41.657 1.771 3.019 1 U 1.97e+006 0 e 0 85 90 91 >> 143 41.861 1.146 2.894 1 U 7.25e+005 0 e 0 26 32 37 >> 144 41.855 1.351 2.895 1 U 9.02e+005 0 e 0 26 31 37 >> 145 41.869 1.622 2.895 1 U 2.32e+006 0 e 0 26 36 37 >> 146 29.603 1.151 1.636 1 U 8.02e+005 0 e 0 25 32 36 >> 147 29.565 2.906 1.631 1 U 1.45e+006 0 e 0 25 37 36 >> 148 14.076 3.416 0.656 1 U 6.23e+004 0 e 0 40 100 49 >> 149 14.076 2.771 0.656 1 U 2.83e+005 0 e 0 40 99 49 >> 150 14.201 1.813 0.656 1 U 1.1e+006 0 e 0 40 44 49 >> 151 14.187 1.661 0.654 1 U 1.05e+006 0 e 0 40 435 49 >> 152 14.161 1.423 0.656 1 U 2.14e+006 0 e 0 40 45 49 >> 153 14.166 1.049 0.653 1 U 2.33e+006 0 e 0 40 46 49 >> 154 14.076 3.947 0.657 1 U 6.71e+005 0 e 0 40 98 49 >> 155 14.076 3.977 0.657 1 U 7.15e+005 0 e 0 40 60 49 >> 156 26.351 0.654 1.429 1 U 8.52e+005 0 e 0 41 49 45 >> 157 26.369 1.075 1.425 1 U 2.85e+006 0 e 0 41 46 45 >> 158 26.250 1.819 1.427 1 U 4.41e+005 0 e 0 41 44 45 >> 159 26.238 0.659 1.082 1 U 6.76e+005 0 e 0 41 49 46 >> 160 26.238 1.819 1.078 1 U 2.33e+005 0 e 0 41 44 46 >> 161 14.144 6.714 0.657 1 U 1.52e+006 0 e 0 40 103 49 >> 162 14.076 6.553 0.658 1 U 4.01e+005 0 e 0 40 104 49 >> 163 32.968 2.131 2.584 1 U 1.26e+006 0 e 0 53 61 58 >> 164 32.981 1.925 2.594 1 U 2.5e+006 0 e 0 53 57 58 >> 165 59.105 1.503 4.006 1 U 7.35e+005 0 e 0 63 69 67 >> 166 59.141 0.807 4.005 1 U 1.34e+006 0 e 0 63 73 67 >> 167 59.158 3.417 4.003 1 U 4.52e+005 0 e 0 63 100 67 >> 168 59.105 6.717 4.003 1 U 1.29e+005 0 e 0 63 103 67 >> 169 59.105 2.751 4.003 1 U 1.52e+004 0 e 0 63 99 67 >> 170 42.217 2.057 2.056 1 U 1.95e+006 0 e 0 64 68 68 >> 171 42.231 1.499 2.056 1 U 1.76e+006 0 e 0 64 69 68 >> 172 42.188 0.836 2.056 1 U 8.29e+005 0 e 0 64 74 68 >> 173 24.327 3.418 0.805 1 U 4.29e+005 0 e 0 65 100 73 >> 174 24.306 4.016 0.806 1 U 2.27e+006 0 e 0 65 67 73 >> 175 24.306 2.030 0.807 1 U 1.68e+006 0 e 0 65 68 73 >> 176 24.306 1.508 0.806 1 U 5.77e+006 0 e 0 65 69 73 >> 177 24.306 6.717 0.805 1 U 4.73e+005 0 e 0 65 103 73 >> 178 26.542 3.706 0.859 1 U 4.74e+005 0 e 0 66 341 74 >> 179 26.442 2.663 0.861 1 U 1.38e+005 0 e 0 66 331 74 >> 180 26.629 2.346 0.861 1 U 4.65e+005 0 e 0 66 329 74 >> 181 26.650 2.049 0.860 1 U 2.1e+006 0 e 0 66 68 74 >> 182 26.542 1.497 0.860 1 U 2.79e+006 0 e 0 66 69 74 >> 183 26.542 1.567 0.860 1 U 2.87e+006 0 e 0 66 70 74 >> 184 26.542 4.010 0.858 1 U 3.95e+005 0 e 0 66 67 74 >> 185 57.660 2.209 4.361 1 U 8.77e+005 0 e 0 83 123 86 >> 186 57.599 1.766 4.362 1 U 6.52e+005 0 e 0 83 90 86 >> 187 57.599 2.042 4.361 1 U 1.84e+006 0 e 0 83 89 86 >> 188 41.606 4.356 3.016 1 U 1.83e+005 0 e 0 85 86 91 >> 189 41.600 2.043 3.018 1 U 6.43e+005 0 e 0 85 89 91 >> 190 41.723 1.574 3.018 1 U 8.43e+005 0 e 0 85 92 91 >> 191 32.096 3.629 2.023 1 U 1.76e+005 0 e 0 84 59 89 >> 192 32.096 4.350 2.023 1 U 6.87e+005 0 e 0 84 86 89 >> 193 57.599 1.567 4.361 1 U 4.43e+005 0 e 0 83 92 86 >> 194 62.672 3.417 3.963 1 U 4.82e+005 0 e 0 94 100 98 >> 195 62.867 2.760 3.963 1 U 6.17e+005 0 e 0 94 99 98 >> 196 62.711 2.516 3.965 1 U 1.69e+005 0 e 0 94 143 98 >> 197 62.742 2.106 3.962 1 U 4.7e+005 0 e 0 94 142 98 >> 198 62.733 6.702 3.966 1 U 1.42e+006 0 e 0 94 103 98 >> 199 62.742 0.964 3.964 1 U 3.35e+005 0 e 0 94 50 98 >> 200 62.742 0.665 3.967 1 U 4.91e+005 0 e 0 94 49 98 >> 201 38.407 3.417 3.412 1 U 1.66e+006 0 e 0 95 100 100 >> 202 38.319 3.993 3.413 1 U 4.29e+005 0 e 0 95 98 100 >> 203 38.319 6.717 3.414 1 U 5.14e+005 0 e 0 95 103 100 >> 204 38.400 2.764 3.407 1 U 1.31e+006 0 e 0 95 99 100 >> 205 38.319 0.964 3.407 1 U 2.12e+005 0 e 0 95 50 100 >> 206 38.319 0.799 3.407 1 U 1.69e+005 0 e 0 95 73 100 >> 207 38.319 0.612 3.410 1 U 2.15e+005 0 e 0 95 49 100 >> 208 38.438 3.981 2.760 1 U 6.33e+005 0 e 0 95 98 99 >> 209 38.419 3.417 2.755 1 U 1.53e+006 0 e 0 95 100 99 >> 210 38.439 2.765 2.760 1 U 1.73e+006 0 e 0 95 99 99 >> 211 38.331 0.975 2.760 1 U 3.02e+005 0 e 0 95 50 99 >> 212 38.331 0.811 2.763 1 U 1.03e+005 0 e 0 95 73 99 >> 213 38.331 0.630 2.764 1 U 2.16e+005 0 e 0 95 49 99 >> 214 56.006 4.802 4.791 1 U 1.02e+006 0 e 0 106 111 111 >> 215 56.026 6.717 4.790 1 U 2.59e+005 0 e 0 106 103 111 >> 216 55.986 0.945 4.789 1 U 1.49e+006 0 e 0 106 118 111 >> 217 56.026 1.620 4.788 1 U 3.26e+005 0 e 0 106 113 111 >> 218 56.026 1.901 4.787 1 U 2.12e+005 0 e 0 106 112 111 >> 219 56.026 2.001 4.787 1 U 2.68e+005 0 e 0 106 114 111 >> 220 38.331 6.717 2.760 1 U 6.85e+005 0 e 0 95 103 99 >> 221 41.520 0.931 1.925 1 U 1.03e+006 0 e 0 107 117 112 >> 222 41.493 1.622 1.925 1 U 1.92e+006 0 e 0 107 113 112 >> 223 41.452 1.928 1.926 1 U 2.18e+006 0 e 0 107 112 112 >> 224 41.449 0.940 1.621 1 U 1.15e+006 0 e 0 107 118 113 >> 225 41.504 1.927 1.624 1 U 1.91e+006 0 e 0 107 112 113 >> 226 26.646 3.934 0.926 1 U 2.94e+005 0 e 0 108 81 117 >> 227 26.646 6.711 0.924 1 U 2.31e+005 0 e 0 108 103 117 >> 228 26.729 4.066 0.925 1 U 6.85e+005 0 e 0 108 78 117 >> 229 22.853 6.579 0.950 1 U 8.2e+005 0 e 0 109 104 118 >> 230 22.744 6.711 0.951 1 U 1.5e+006 0 e 0 109 103 118 >> 231 22.844 4.793 0.947 1 U 6.88e+005 0 e 0 109 111 118 >> 232 22.744 3.905 0.949 1 U 1.51e+006 0 e 0 109 167 118 >> 233 22.744 2.006 0.949 1 U 2.45e+006 0 e 0 109 114 118 >> 234 22.744 1.620 0.951 1 U 1.75e+006 0 e 0 109 113 118 >> 235 22.744 0.583 0.951 1 U 1.19e+006 0 e 0 109 201 118 >> 236 22.744 0.407 0.951 1 U 1.59e+005 0 e 0 109 200 118 >> 237 22.744 1.919 0.950 1 U 1.17e+006 0 e 0 109 112 118 >> 238 27.318 1.611 2.027 1 U 3.01e+005 0 e 0 110 113 114 >> 239 27.318 6.714 2.019 1 U 2.49e+005 0 e 0 110 103 114 >> 240 58.462 2.240 4.227 1 U 1.84e+006 0 e 0 120 123 122 >> 241 58.479 2.144 4.228 1 U 1.48e+006 0 e 0 120 124 122 >> 242 58.492 2.500 4.230 1 U 4.4e+005 0 e 0 120 127 122 >> 243 31.366 2.501 2.244 1 U 9.1e+005 0 e 0 121 127 123 >> 244 31.273 2.513 2.113 1 U 8.61e+005 0 e 0 121 127 124 >> 245 31.395 4.235 2.248 1 U 7.74e+005 0 e 0 121 122 123 >> 246 31.273 4.371 2.246 1 U 4.89e+005 0 e 0 121 131 123 >> 247 31.332 4.233 2.124 1 U 5.96e+005 0 e 0 121 122 124 >> 248 31.273 4.371 2.125 1 U 3.02e+005 0 e 0 121 131 124 >> 249 32.857 4.402 1.686 1 U 9.49e+005 0 e 0 130 131 134 >> 250 45.684 4.248 4.250 1 U 1.55e+006 0 e 0 149 150 150 >> 251 45.684 3.832 4.247 1 U 1.35e+006 0 e 0 149 151 150 >> 252 45.684 6.574 4.234 1 U 1.51e+005 0 e 0 149 104 150 >> 253 45.684 4.242 3.852 1 U 1.65e+006 0 e 0 149 150 151 >> 254 45.684 6.580 3.850 1 U 1.47e+005 0 e 0 149 104 151 >> 255 45.684 1.605 3.851 1 U 1.35e+005 0 e 0 149 189 151 >> 256 45.684 1.611 4.267 1 U 1.76e+005 0 e 0 149 189 150 >> 257 21.980 4.763 1.335 1 U 1.23e+006 0 e 0 157 158 162 >> 258 21.962 3.881 1.336 1 U 2.96e+005 0 e 0 157 167 162 >> 259 60.656 2.617 3.907 1 U 3.37e+005 0 e 0 164 170 167 >> 260 60.581 2.192 3.902 1 U 1.8e+006 0 e 0 164 175 167 >> 261 60.602 1.787 3.903 1 U 4.22e+005 0 e 0 164 195 167 >> 262 60.602 1.634 3.903 1 U 1.87e+005 0 e 0 164 196 167 >> 263 60.653 0.946 3.904 1 U 1.61e+006 0 e 0 164 118 167 >> 264 60.602 0.586 3.904 1 U 1.56e+005 0 e 0 164 201 167 >> 265 61.370 2.150 4.082 1 U 5.32e+005 0 e 0 177 272 179 >> 266 61.341 2.372 4.084 1 U 4.78e+005 0 e 0 177 271 179 >> 267 61.370 1.517 4.082 1 U 1.23e+006 0 e 0 177 208 179 >> 268 62.337 1.529 3.907 1 U 2.56e+005 0 e 0 178 215 182 >> 269 62.337 2.127 3.906 1 U 2.82e+005 0 e 0 178 272 182 >> 270 62.337 2.379 3.904 1 U 1.96e+005 0 e 0 178 271 182 >> 271 18.531 1.350 1.608 1 U 7.61e+005 0 e 0 185 162 189 >> 272 18.651 3.868 1.609 1 U 4.96e+005 0 e 0 185 151 189 >> 273 18.531 4.239 1.609 1 U 4.64e+006 0 e 0 185 186 189 >> 274 18.531 6.571 1.609 1 U 1.48e+005 0 e 0 185 104 189 >> 275 57.373 1.596 4.077 1 U 1.17e+006 0 e 0 190 189 194 >> 276 57.491 0.583 4.079 1 U 4.04e+005 0 e 0 190 201 194 >> 277 57.491 0.390 4.076 1 U 1.6e+006 0 e 0 190 200 194 >> 278 57.491 1.778 4.076 1 U 4.98e+005 0 e 0 190 195 194 >> 279 57.491 6.583 4.068 1 U 1.66e+005 0 e 0 190 104 194 >> 280 41.101 4.075 1.797 1 U 4.39e+005 0 e 0 191 194 195 >> 281 41.101 4.081 1.649 1 U 5.38e+005 0 e 0 191 194 196 >> 282 41.101 6.577 1.644 1 U 3.76e+005 0 e 0 191 104 196 >> 283 41.101 6.594 1.801 1 U 2.61e+005 0 e 0 191 104 195 >> 284 41.101 0.383 1.643 1 U 2.56e+005 0 e 0 191 200 196 >> 285 41.101 0.389 1.791 1 U 1.55e+005 0 e 0 191 200 195 >> 286 22.100 1.760 0.391 1 U 1.82e+006 0 e 0 192 195 200 >> 287 22.100 1.649 0.391 1 U 1.26e+006 0 e 0 192 196 200 >> 288 22.184 0.390 0.390 1 U 4.58e+007 0 e 0 192 200 200 >> 289 22.172 0.578 0.389 1 U 6.18e+006 0 e 0 192 201 200 >> 290 22.201 4.074 0.390 1 U 2.41e+006 0 e 0 192 194 200 >> 291 26.873 4.385 1.019 1 U 3.13e+005 0 e 0 390 392 395 >> 292 26.320 0.404 0.583 1 U 3.26e+006 0 e 0 193 200 201 >> 293 26.303 0.960 0.582 1 U 2.37e+006 0 e 0 193 118 201 >> 294 26.301 0.933 0.583 1 U 2.5e+006 0 e 0 193 303 201 >> 295 26.205 1.327 0.583 1 U 1.89e+006 0 e 0 193 197 201 >> 296 26.205 1.796 0.583 1 U 1.36e+006 0 e 0 193 195 201 >> 297 26.312 1.643 0.583 1 U 1.38e+006 0 e 0 193 196 201 >> 298 26.205 4.069 0.584 1 U 4.36e+005 0 e 0 193 194 201 >> 299 26.205 3.911 0.583 1 U 2.17e+005 0 e 0 193 167 201 >> 300 55.595 1.527 3.781 1 U 2.4e+006 0 e 0 203 208 205 >> 301 55.606 0.738 3.781 1 U 2.37e+006 0 e 0 203 253 205 >> 302 17.673 2.127 1.530 1 U 1.53e+006 0 e 0 204 272 208 >> 303 17.585 2.369 1.531 1 U 1.29e+006 0 e 0 204 271 208 >> 304 18.591 0.389 1.546 1 U 8.41e+005 0 e 0 218 200 222 >> 305 54.933 1.760 4.343 1 U 1.26e+006 0 e 0 224 229 228 >> 306 54.955 1.484 4.343 1 U 9.86e+005 0 e 0 224 230 228 >> 307 43.935 4.344 1.776 1 U 3.15e+005 0 e 0 225 228 229 >> 308 43.935 3.782 1.776 1 U 1.68e+005 0 e 0 225 205 229 >> 309 43.993 1.479 1.777 1 U 1.85e+006 0 e 0 225 230 229 >> 310 43.935 0.741 1.776 1 U 1.03e+006 0 e 0 225 235 229 >> 311 43.928 4.350 1.477 1 U 4.17e+005 0 e 0 225 228 230 >> 312 26.905 3.782 0.643 1 U 1.88e+005 0 e 0 226 205 234 >> 313 26.942 2.903 0.651 1 U 2.76e+005 0 e 0 226 510 234 >> 314 26.821 2.528 0.650 1 U 2.61e+005 0 e 0 226 511 234 >> 315 26.821 1.755 0.649 1 U 2.97e+006 0 e 0 226 229 234 >> 316 26.821 1.333 0.647 1 U 1.15e+006 0 e 0 226 231 234 >> 317 26.821 0.395 0.649 1 U 1.37e+006 0 e 0 226 200 234 >> 318 26.821 1.462 0.649 1 U 1.64e+006 0 e 0 226 230 234 >> 319 26.826 4.357 0.645 1 U 3.34e+005 0 e 0 226 228 234 >> 320 23.185 2.523 0.753 1 U 5.87e+005 0 e 0 227 511 235 >> 321 23.215 2.905 0.752 1 U 5.51e+005 0 e 0 227 510 235 >> 322 23.214 4.350 0.752 1 U 2.96e+006 0 e 0 227 228 235 >> 323 23.127 4.684 0.751 1 U 6.3e+005 0 e 0 227 509 235 >> 324 23.127 1.755 0.754 1 U 4.65e+006 0 e 0 227 229 235 >> 325 23.127 0.389 0.754 1 U 1.46e+006 0 e 0 227 200 235 >> 326 23.127 1.526 0.753 1 U 2.12e+006 0 e 0 227 222 235 >> 327 23.127 1.444 0.753 1 U 1.36e+006 0 e 0 227 230 235 >> 328 58.399 0.784 4.723 1 U 2.89e+006 0 e 0 244 252 248 >> 329 58.397 2.217 4.722 1 U 2.12e+006 0 e 0 244 249 248 >> 330 24.317 7.295 0.790 1 U 2.63e+005 0 e 0 538 597 546 >> 331 35.168 0.775 2.217 1 U 2.83e+006 0 e 0 245 252 249 >> 332 21.790 2.218 0.792 1 U 3.36e+006 0 e 0 246 249 252 >> 333 21.735 3.768 0.792 1 U 5.11e+005 0 e 0 246 205 252 >> 334 21.673 4.722 0.792 1 U 7.31e+005 0 e 0 246 248 252 >> 335 19.225 4.722 0.751 1 U 2.49e+005 0 e 0 247 248 253 >> 336 53.223 1.523 4.678 1 U 3.73e+005 0 e 0 256 208 258 >> 337 53.223 0.756 4.678 1 U 2.3e+005 0 e 0 256 254 258 >> 338 39.374 0.773 2.857 1 U 1e+005 0 e 0 257 254 264 >> 339 39.430 1.488 2.858 1 U 3.7e+005 0 e 0 257 289 264 >> 340 39.462 2.193 2.864 1 U 1.6e+005 0 e 0 257 249 264 >> 341 39.481 4.685 2.859 1 U 6.69e+005 0 e 0 257 258 264 >> 342 60.261 0.709 3.793 1 U 4.88e+005 0 e 0 266 302 268 >> 343 60.261 0.943 3.795 1 U 1.28e+005 0 e 0 266 303 268 >> 344 60.261 1.254 3.793 1 U 1.72e+005 0 e 0 266 299 268 >> 345 60.333 1.529 3.793 1 U 2.13e+006 0 e 0 266 208 268 >> 346 60.347 2.128 3.793 1 U 2e+006 0 e 0 266 272 268 >> 347 60.343 2.372 3.794 1 U 9.76e+005 0 e 0 266 271 268 >> 348 28.451 3.720 1.262 1 U 3.37e+005 0 e 0 294 296 299 >> 349 28.451 2.220 1.257 1 U 4.87e+005 0 e 0 294 297 299 >> 350 61.037 3.932 4.228 1 U 4.39e+006 0 e 0 277 282 279 >> 351 18.406 2.860 1.479 1 U 2.79e+005 0 e 0 285 264 289 >> 352 18.396 2.215 1.479 1 U 1.14e+006 0 e 0 285 249 289 >> 353 18.248 1.974 1.477 1 U 4.81e+005 0 e 0 285 582 289 >> 354 18.303 7.265 1.482 1 U 1.68e+005 0 e 0 285 597 289 >> 355 11.963 0.920 0.701 1 U 2.93e+006 0 e 0 293 303 302 >> 356 12.006 1.273 0.699 1 U 2.51e+006 0 e 0 293 299 302 >> 357 12.041 1.527 0.699 1 U 4.26e+006 0 e 0 293 298 302 >> 358 12.077 1.784 0.702 1 U 8.76e+005 0 e 0 293 195 302 >> 359 12.013 2.227 0.699 1 U 1.58e+006 0 e 0 293 297 302 >> 360 11.963 0.398 0.698 1 U 5.62e+005 0 e 0 293 200 302 >> 361 28.451 0.720 1.260 1 U 8.12e+005 0 e 0 294 302 299 >> 362 28.451 0.937 1.255 1 U 4.07e+005 0 e 0 294 303 299 >> 363 18.483 2.619 0.944 1 U 3.68e+005 0 e 0 295 170 303 >> 364 18.436 3.909 0.947 1 U 7.35e+005 0 e 0 295 167 303 >> 365 18.594 2.229 0.945 1 U 5.01e+006 0 e 0 295 297 303 >> 366 18.571 1.537 0.944 1 U 2.12e+006 0 e 0 295 298 303 >> 367 18.607 1.249 0.946 1 U 1.29e+006 0 e 0 295 299 303 >> 368 61.601 0.976 4.126 1 U 1.02e+006 0 e 0 305 347 307 >> 369 61.676 2.179 4.124 1 U 1.33e+006 0 e 0 305 342 307 >> 370 59.144 2.172 4.042 1 U 1.77e+006 0 e 0 312 322 314 >> 371 59.148 2.441 4.043 1 U 5.39e+005 0 e 0 312 318 314 >> 372 33.132 4.171 2.344 1 U 2.32e+005 0 e 0 325 328 329 >> 373 33.132 2.654 2.341 1 U 8.28e+005 0 e 0 325 336 329 >> 374 32.869 0.773 2.693 1 U 4.05e+005 0 e 0 327 547 331 >> 375 32.869 0.779 2.621 1 U 4.75e+005 0 e 0 327 547 332 >> 376 17.338 2.897 1.829 1 U 2.08e+006 0 e 0 4 37 7 >> 377 32.990 4.180 2.695 1 U 3.18e+005 0 e 0 327 286 331 >> 378 32.942 4.173 2.631 1 U 3.93e+005 0 e 0 327 286 332 >> 379 32.978 2.352 2.697 1 U 6.68e+005 0 e 0 327 329 331 >> 380 32.970 2.345 2.626 1 U 7.85e+005 0 e 0 327 329 332 >> 381 32.911 1.926 2.695 1 U 5.73e+005 0 e 0 327 330 331 >> 382 18.017 1.705 1.977 1 U 2.68e+006 0 e 0 326 393 335 >> 383 18.071 2.257 1.977 1 U 1.33e+006 0 e 0 326 529 335 >> 384 18.072 2.352 1.977 1 U 1.8e+006 0 e 0 326 528 335 >> 385 37.337 4.177 2.362 1 U 5.15e+005 0 e 0 524 525 528 >> 386 37.325 0.756 2.359 1 U 3.92e+005 0 e 0 524 399 528 >> 387 21.164 2.177 0.939 1 U 4.86e+006 0 e 0 339 342 345 >> 388 21.193 3.710 0.940 1 U 2.56e+006 0 e 0 339 341 345 >> 389 21.186 4.115 0.939 1 U 1.13e+006 0 e 0 339 307 345 >> 390 23.095 2.181 1.002 1 U 4.59e+006 0 e 0 340 342 346 >> 391 23.074 3.711 1.002 1 U 2.96e+006 0 e 0 340 341 346 >> 392 23.059 4.118 1.001 1 U 1.11e+006 0 e 0 340 307 346 >> 393 55.684 3.203 4.262 1 U 9.57e+005 0 e 0 370 376 372 >> 394 26.630 4.563 2.920 1 U 5.39e+005 0 e 0 379 380 381 >> 395 26.744 4.563 2.848 1 U 6.33e+005 0 e 0 379 380 382 >> 396 59.374 1.722 4.383 1 U 1.3e+006 0 e 0 387 393 392 >> 397 59.289 1.336 4.385 1 U 5.04e+005 0 e 0 387 394 392 >> 398 59.270 1.027 4.385 1 U 5.99e+005 0 e 0 387 395 392 >> 399 59.349 0.759 4.383 1 U 2.61e+006 0 e 0 387 399 392 >> 400 40.978 4.390 1.718 1 U 5.93e+005 0 e 0 388 392 393 >> 401 40.874 1.031 1.724 1 U 6.04e+005 0 e 0 388 395 393 >> 402 40.874 0.756 1.723 1 U 2.11e+006 0 e 0 388 399 393 >> 403 40.874 1.336 1.724 1 U 8.37e+005 0 e 0 388 394 393 >> 404 13.612 2.666 0.751 1 U 4.54e+005 0 e 0 389 336 398 >> 405 13.716 2.346 0.756 1 U 4.35e+005 0 e 0 389 533 398 >> 406 13.655 1.966 0.751 1 U 1.67e+006 0 e 0 389 532 398 >> 407 13.612 1.722 0.751 1 U 1.8e+006 0 e 0 389 393 398 >> 408 13.681 1.340 0.750 1 U 2.87e+006 0 e 0 389 394 398 >> 409 13.679 1.024 0.750 1 U 4.46e+006 0 e 0 389 395 398 >> 410 13.612 4.171 0.751 1 U 2.58e+005 0 e 0 389 525 398 >> 411 37.337 4.183 2.265 1 U 6.07e+005 0 e 0 524 525 529 >> 412 26.887 4.377 1.353 1 U 3.13e+005 0 e 0 390 392 394 >> 413 18.488 1.988 0.762 1 U 1.59e+006 0 e 0 391 335 399 >> 414 53.893 5.169 5.168 1 U 2.46e+006 0 e 0 401 403 403 >> 415 53.842 2.449 5.170 1 U 4.82e+005 0 e 0 401 404 403 >> 416 53.855 2.135 5.164 1 U 7.57e+005 0 e 0 401 405 403 >> 417 43.540 2.142 2.445 1 U 2.01e+006 0 e 0 402 405 404 >> 418 43.556 2.449 2.448 1 U 2.9e+006 0 e 0 402 404 404 >> 419 43.527 2.140 2.133 1 U 1.66e+006 0 e 0 402 405 405 >> 420 43.476 2.449 2.138 1 U 1.62e+006 0 e 0 402 404 405 >> 421 58.304 0.578 4.370 1 U 2.17e+006 0 e 0 409 419 413 >> 422 37.808 4.371 1.973 1 U 3.19e+005 0 e 0 410 413 414 >> 423 11.431 2.523 0.600 1 U 2.46e+005 0 e 0 411 511 419 >> 424 18.466 6.714 0.559 1 U 6.15e+005 0 e 0 412 103 420 >> 425 18.531 6.581 0.561 1 U 4.2e+005 0 e 0 412 104 420 >> 426 18.522 1.976 0.558 1 U 2.51e+006 0 e 0 412 414 420 >> 427 18.543 1.359 0.561 1 U 1.05e+006 0 e 0 412 415 420 >> 428 18.480 0.979 0.560 1 U 1.48e+006 0 e 0 412 416 420 >> 429 31.572 4.576 1.607 1 U 2.25e+005 0 e 0 423 424 426 >> 430 53.857 0.788 5.051 1 U 1.1e+006 0 e 0 430 442 434 >> 431 53.835 1.330 5.049 1 U 4.62e+005 0 e 0 430 436 434 >> 432 53.835 1.705 5.048 1 U 4.27e+005 0 e 0 430 435 434 >> 433 53.788 5.056 5.047 1 U 1.36e+006 0 e 0 430 434 434 >> 434 44.185 1.695 1.330 1 U 2.99e+006 0 e 0 431 435 436 >> 435 44.172 1.499 1.327 1 U 1.71e+006 0 e 0 431 437 436 >> 436 44.247 1.328 1.321 1 U 3.89e+006 0 e 0 431 436 436 >> 437 44.149 0.786 1.336 1 U 9.36e+005 0 e 0 431 442 436 >> 438 44.205 0.774 1.699 1 U 9.2e+005 0 e 0 431 442 435 >> 439 44.197 1.333 1.690 1 U 2.79e+006 0 e 0 431 436 435 >> 440 44.129 1.497 1.693 1 U 1.71e+006 0 e 0 431 437 435 >> 441 44.082 1.694 1.692 1 U 4.62e+006 0 e 0 431 435 435 >> 442 25.198 5.052 0.821 1 U 3.15e+005 0 e 0 432 434 440 >> 443 25.198 3.673 0.824 1 U 2.48e+005 0 e 0 432 472 440 >> 444 25.866 5.056 0.759 1 U 1.68e+005 0 e 0 433 434 441 >> 445 40.351 4.587 3.283 1 U 2.35e+005 0 e 0 444 447 449 >> 446 40.404 3.286 3.287 1 U 2.03e+006 0 e 0 444 449 449 >> 447 40.351 3.099 3.286 1 U 1.73e+006 0 e 0 444 448 449 >> 448 40.351 1.857 3.285 1 U 1.34e+005 0 e 0 444 479 449 >> 449 40.351 1.611 3.285 1 U 2.08e+005 0 e 0 444 480 449 >> 450 40.351 1.617 3.097 1 U 2.54e+005 0 e 0 444 480 448 >> 451 40.351 1.857 3.100 1 U 2.14e+005 0 e 0 444 479 448 >> 452 40.351 7.183 3.286 1 U 5.28e+005 0 e 0 444 452 449 >> 453 40.351 7.189 3.102 1 U 4.9e+005 0 e 0 444 452 448 >> 454 53.783 3.069 4.529 1 U 1.55e+006 0 e 0 462 465 464 >> 455 53.750 2.642 4.530 1 U 1.59e+006 0 e 0 462 466 464 >> 456 44.928 4.412 4.413 1 U 1.14e+006 0 e 0 470 471 471 >> 457 44.928 3.673 4.411 1 U 1.24e+006 0 e 0 470 472 471 >> 458 44.916 3.668 3.670 1 U 1.95e+006 0 e 0 470 472 472 >> 459 44.916 4.412 3.676 1 U 1.14e+006 0 e 0 470 471 472 >> 460 57.489 3.031 4.261 1 U 2.98e+005 0 e 0 476 485 478 >> 461 57.609 0.851 4.262 1 U 2.48e+005 0 e 0 476 497 478 >> 462 59.929 1.722 5.434 1 U 4.68e+005 0 e 0 488 493 492 >> 463 59.925 7.180 5.434 1 U 1.38e+005 0 e 0 488 452 492 >> 464 35.214 5.433 1.721 1 U 3.2e+005 0 e 0 489 492 493 >> 465 20.660 0.389 0.855 1 U 1.33e+006 0 e 0 491 200 497 >> 466 20.672 0.583 0.857 1 U 1.94e+006 0 e 0 491 201 497 >> 467 20.661 1.545 0.858 1 U 3.01e+006 0 e 0 491 222 497 >> 468 20.670 1.729 0.853 1 U 3.73e+006 0 e 0 491 493 497 >> 469 20.625 5.439 0.853 1 U 6.81e+005 0 e 0 491 492 497 >> 470 20.580 6.590 0.860 1 U 4.14e+005 0 e 0 491 104 497 >> 471 20.521 6.712 0.851 1 U 1.67e+005 0 e 0 491 103 497 >> 472 54.424 0.752 4.673 1 U 9.05e+005 0 e 0 500 235 502 >> 473 34.729 6.690 2.014 1 U 3.28e+005 0 e 0 501 453 504 >> 474 34.687 6.688 2.133 1 U 2.34e+005 0 e 0 501 453 503 >> 475 59.042 2.528 4.683 1 U 6.68e+005 0 e 0 507 511 509 >> 476 59.055 2.903 4.684 1 U 8.46e+005 0 e 0 507 510 509 >> 477 59.055 4.368 4.685 1 U 3.1e+005 0 e 0 507 413 509 >> 478 28.306 4.690 2.901 1 U 1.58e+005 0 e 0 508 509 510 >> 479 28.306 4.385 2.902 1 U 1.46e+005 0 e 0 508 413 510 >> 480 28.306 4.696 2.517 1 U 9.48e+004 0 e 0 508 509 511 >> 481 28.306 1.520 2.513 1 U 1.44e+005 0 e 0 508 544 511 >> 482 28.306 1.514 2.902 1 U 8.28e+004 0 e 0 508 544 510 >> 483 28.393 0.593 2.900 1 U 6.83e+005 0 e 0 508 419 510 >> 484 28.306 0.600 2.517 1 U 3.32e+005 0 e 0 508 419 511 >> 485 30.002 4.174 2.044 1 U 6.07e+005 0 e 0 523 525 526 >> 486 30.002 0.764 2.053 1 U 4.31e+005 0 e 0 523 399 526 >> 487 30.002 0.758 1.946 1 U 5.45e+005 0 e 0 523 399 527 >> 488 54.366 1.533 4.449 1 U 2.62e+006 0 e 0 535 544 540 >> 489 54.369 1.983 4.449 1 U 1.54e+005 0 e 0 535 335 540 >> 490 43.652 4.448 1.536 1 U 9.31e+005 0 e 0 536 540 544 >> 491 43.575 2.520 1.540 1 U 3.23e+005 0 e 0 536 511 544 >> 492 43.566 2.921 1.537 1 U 1.5e+005 0 e 0 536 510 544 >> 493 26.118 4.450 0.784 1 U 5.42e+005 0 e 0 537 540 545 >> 494 26.169 3.723 0.784 1 U 3.26e+005 0 e 0 537 567 545 >> 495 26.094 2.540 0.783 1 U 1.68e+005 0 e 0 537 511 545 >> 496 24.350 4.452 0.790 1 U 3.08e+006 0 e 0 538 540 546 >> 497 53.575 3.250 4.710 1 U 6.84e+005 0 e 0 548 557 550 >> 498 53.679 1.784 4.710 1 U 1.02e+006 0 e 0 548 552 550 >> 499 53.668 3.731 4.707 1 U 2.64e+006 0 e 0 548 567 550 >> 500 54.620 2.669 4.511 1 U 3.77e+006 0 e 0 570 575 572 >> 501 40.575 4.514 2.665 1 U 2.28e+006 0 e 0 571 572 575 >> 502 21.183 4.018 0.699 1 U 2.07e+006 0 e 0 579 581 585 >> 503 21.123 4.169 0.699 1 U 3.34e+005 0 e 0 579 286 585 >> 504 21.199 1.982 0.699 1 U 4.44e+006 0 e 0 579 582 585 >> 505 21.123 7.286 0.702 1 U 4.02e+005 0 e 0 579 597 585 >> 506 20.630 7.297 0.787 1 U 2.67e+005 0 e 0 580 597 586 >> 507 20.693 4.016 0.787 1 U 2.03e+006 0 e 0 580 581 586 >> 508 20.727 4.164 0.788 1 U 1.97e+005 0 e 0 580 286 586 >> 509 20.691 1.982 0.785 1 U 4.36e+006 0 e 0 580 582 586 >> 510 58.440 7.250 4.581 1 U 1.12e+006 0 e 0 589 597 592 >> 511 39.616 7.280 3.187 1 U 4.95e+005 0 e 0 590 597 593 >> 512 39.616 7.274 2.990 1 U 6.58e+005 0 e 0 590 597 594 >> 513 39.616 4.585 3.187 1 U 4.9e+005 0 e 0 590 592 593 >> 514 39.616 4.573 2.990 1 U 3.89e+005 0 e 0 590 592 594 >> 515 19.432 4.295 1.386 1 U 3.57e+006 0 e 0 605 606 609 >> 516 19.321 2.991 1.385 1 U 1.73e+005 0 e 0 605 594 609 >> 517 19.321 1.977 1.385 1 U 1.96e+005 0 e 0 605 582 609 >> 518 17.361 3.842 1.829 1 U 3.33e+005 0 e 0 4 5 7 >> 519 17.240 4.579 1.830 1 U 5.01e+005 0 e 0 4 447 7 >> 520 17.312 6.690 1.829 1 U 7.5e+005 0 e 0 4 453 7 >> 521 17.240 7.180 1.829 1 U 1.76e+005 0 e 0 4 452 7 >> 522 17.240 1.151 1.830 1 U 1.08e+006 0 e 0 4 32 7 >> 523 17.240 1.339 1.830 1 U 1.67e+006 0 e 0 4 31 7 >> 524 17.967 3.712 1.977 1 U 1.27e+006 0 e 0 326 296 335 >> 525 17.967 2.657 1.978 1 U 3.08e+006 0 e 0 326 336 335 >> 526 31.572 6.682 1.612 1 U 2.41e+005 0 e 0 423 453 426 >> 527 53.842 5.065 5.167 1 U 4.66e+005 0 e 0 401 56 403 >> 528 53.788 5.434 5.053 1 U 2.43e+005 0 e 0 430 492 434 >> 529 14.201 7.713 0.658 1 U 9.52e+004 0 e 0 40 145 49 >> 530 25.127 6.709 0.821 1 U 6.46e+005 0 e 0 432 103 440 >> 531 25.169 6.585 0.822 1 U 7.21e+005 0 e 0 432 104 440 >> 532 25.198 7.719 0.822 1 U 7.73e+004 0 e 0 432 145 440 >> 533 25.097 5.418 0.825 1 U 1.36e+005 0 e 0 432 492 440 >> 534 26.369 6.720 1.419 1 U 1.3e+005 0 e 0 41 103 45 >> 535 32.903 6.698 1.694 1 U 6.23e+005 0 e 0 130 144 134 >> 536 26.013 7.716 0.757 1 U 2.16e+005 0 e 0 433 145 441 >> 537 26.052 6.704 0.761 1 U 5.81e+005 0 e 0 433 103 441 >> 538 25.970 6.581 0.760 1 U 6.69e+005 0 e 0 433 104 441 >> 539 22.386 6.584 0.753 1 U 5.98e+005 0 e 0 490 104 496 >> 540 22.300 6.706 0.755 1 U 2.09e+005 0 e 0 490 103 496 >> 541 32.172 4.129 2.177 1 U 7.2e+005 0 e 0 338 307 342 >> 542 58.361 3.849 4.577 1 U 7.43e+005 0 e 0 443 5 447 >> 543 41.101 3.914 1.799 1 U 3.21e+005 0 e 0 191 167 195 >> 544 41.101 3.908 1.646 1 U 1.82e+005 0 e 0 191 167 196 >> 545 18.071 4.171 1.977 1 U 9.31e+005 0 e 0 326 328 335 >> 546 51.160 2.018 3.620 1 U 5.88e+005 0 e 0 54 89 59 >> 547 55.126 1.684 4.569 1 U 2.16e+006 0 e 0 9 18 13 >> 548 24.849 1.684 1.372 1 U 3.72e+006 0 e 0 12 18 21 >>; >> >> 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 . . C 13 C-aliphatic 3 aliased 64 ppm . . . 41.5 . . 30310 2 >> 2 . . H 1 H-aliphatic . aliased 12 ppm . . . 4.86 . . 30310 2 >> 3 . . H 1 H-aliphatic 1 . 12 ppm . . . 4.86 . . 30310 2 >> >> stop_ >> >>save_ >> ; save_