data_16275 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Apelin17 bound to DPC micelles ; _BMRB_accession_number 16275 _BMRB_flat_file_name bmr16275.str _Entry_type original _Submission_date 2009-05-05 _Accession_date 2009-05-05 _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 Langelaan David N. . 2 Rainey Jan K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 128 "13C chemical shifts" 69 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-05 update author 'update entry title' 2009-08-28 update BMRB 'complete entry citation' 2009-08-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20029 Apelin17-35C 20030 'Apelin17_5C confA' 20031 'Apelin17_5C confB' 20082 'Apelin17 bound to SDS micelles' stop_ _Original_release_date 2015-04-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Headgroup-Dependent Membrane Catalysis of Apelin-Receptor Interactions Is Likely ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19708686 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Langelaan David N. . 2 Rainey Jan K. . stop_ _Journal_abbreviation 'J. Phys. Chem. B.' _Journal_volume 113 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10465 _Page_last 10471 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Apelin-17 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Apelin-17 $Apelin-17 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'cardiovascular regulation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Apelin-17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Apelin-17 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; KFRRQRPRLSHKGPMPF ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 PHE 3 ARG 4 ARG 5 GLN 6 ARG 7 PRO 8 ARG 9 LEU 10 SER 11 HIS 12 LYS 13 GLY 14 PRO 15 MET 16 PRO 17 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 20029 Apelin_17 100.00 17 100.00 100.00 6.77e-02 BMRB 20030 Apelin_17 100.00 17 100.00 100.00 6.77e-02 BMRB 20031 Apelin_17 100.00 17 100.00 100.00 6.77e-02 BMRB 20082 Apelin-17 100.00 17 100.00 100.00 6.77e-02 DBJ BAA84974 "preproapelin [Bos taurus]" 100.00 77 100.00 100.00 3.13e-02 DBJ BAA84975 "preproapelin [Homo sapiens]" 100.00 77 100.00 100.00 3.16e-02 DBJ BAA84976 "preproapelin [Mus musculus]" 100.00 77 100.00 100.00 2.45e-02 DBJ BAA84977 "preproapelin [Rattus norvegicus]" 100.00 77 100.00 100.00 2.78e-02 DBJ BAC31156 "unnamed protein product [Mus musculus]" 100.00 77 100.00 100.00 2.45e-02 EMBL CAC83678 "preproapelin [Mus musculus]" 100.00 77 100.00 100.00 2.45e-02 GB AAF25814 "apelin [Rattus norvegicus]" 100.00 77 100.00 100.00 2.78e-02 GB AAF25815 "apelin [Homo sapiens]" 100.00 77 100.00 100.00 3.16e-02 GB AAH20015 "Apelin [Mus musculus]" 100.00 77 100.00 100.00 2.45e-02 GB AAH21104 "Apelin [Homo sapiens]" 100.00 77 100.00 100.00 3.16e-02 GB AAH80843 "Apelin [Rattus norvegicus]" 100.00 77 100.00 100.00 2.78e-02 REF NP_001177797 "apelin precursor [Macaca mulatta]" 100.00 77 100.00 100.00 3.22e-02 REF NP_038940 "apelin precursor [Mus musculus]" 100.00 77 100.00 100.00 2.45e-02 REF NP_059109 "apelin preproprotein [Homo sapiens]" 100.00 77 100.00 100.00 3.16e-02 REF NP_113800 "apelin preproprotein [Rattus norvegicus]" 100.00 77 100.00 100.00 2.78e-02 REF NP_776928 "apelin precursor [Bos taurus]" 100.00 77 100.00 100.00 3.13e-02 SP Q9R0R3 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 2.78e-02 SP Q9R0R4 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 2.45e-02 SP Q9TUI9 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 3.13e-02 SP Q9ULZ1 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 3.16e-02 TPG DAA13389 "TPA: apelin precursor [Bos taurus]" 100.00 77 100.00 100.00 3.13e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Apelin-17 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Apelin-17 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Apelin-17 0.5 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'Sodium Azide' 1 mM 'natural abundance' DSS 1 mM 'natural abundance' 'Dodecyl phosphocholine' 94 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Used for structure determination' save_ save_NMRPipe _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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'with cryoprobe' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 21 . mM pH 5 . pH temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbon' ppm 0 internal direct . . . 1 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 nitrogen ppm 0 external direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Apelin-17 _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 LYS HA H 3.978 0.020 1 2 1 1 LYS HB2 H 1.829 0.020 2 3 1 1 LYS HB3 H 1.829 0.020 2 4 1 1 LYS HD2 H 1.667 0.020 2 5 1 1 LYS HD3 H 1.667 0.020 2 6 1 1 LYS HE2 H 2.968 0.020 2 7 1 1 LYS HE3 H 2.968 0.020 2 8 1 1 LYS HG2 H 1.371 0.020 2 9 1 1 LYS HG3 H 1.371 0.020 2 10 1 1 LYS CA C 55.148 0.050 1 11 1 1 LYS CB C 32.779 0.050 1 12 1 1 LYS CD C 28.545 0.050 1 13 1 1 LYS CE C 41.392 0.050 1 14 1 1 LYS CG C 23.496 0.050 1 15 2 2 PHE H H 8.328 0.020 1 16 2 2 PHE HA H 4.621 0.020 1 17 2 2 PHE HB2 H 3.087 0.020 2 18 2 2 PHE HB3 H 3.087 0.020 2 19 2 2 PHE HD1 H 7.288 0.020 3 20 2 2 PHE HD2 H 7.288 0.020 3 21 2 2 PHE HE1 H 7.280 0.020 3 22 2 2 PHE HE2 H 7.280 0.020 3 23 2 2 PHE HZ H 7.229 0.020 1 24 2 2 PHE CA C 58.187 0.050 1 25 2 2 PHE CB C 39.070 0.050 1 26 2 2 PHE CD1 C 131.505 0.050 3 27 2 2 PHE CD2 C 131.505 0.050 3 28 2 2 PHE CE1 C 130.657 0.185 3 29 2 2 PHE CE2 C 130.657 0.185 3 30 2 2 PHE CZ C 129.049 0.185 1 31 2 2 PHE N N 122.999 0.050 1 32 3 3 ARG H H 8.326 0.020 1 33 3 3 ARG HA H 4.276 0.020 1 34 3 3 ARG HB2 H 1.767 0.020 2 35 3 3 ARG HB3 H 1.690 0.020 2 36 3 3 ARG HD2 H 3.153 0.020 2 37 3 3 ARG HD3 H 3.153 0.020 2 38 3 3 ARG HE H 7.305 0.020 1 39 3 3 ARG HG2 H 1.584 0.020 2 40 3 3 ARG HG3 H 1.534 0.020 2 41 3 3 ARG CA C 55.413 0.050 1 42 3 3 ARG CB C 30.636 0.050 1 43 3 3 ARG CD C 43.079 0.050 1 44 3 3 ARG CG C 26.629 0.050 1 45 3 3 ARG N N 122.999 0.050 1 46 4 4 ARG H H 8.234 0.020 1 47 4 4 ARG HA H 4.212 0.020 1 48 4 4 ARG HB2 H 1.816 0.020 2 49 4 4 ARG HB3 H 1.731 0.020 2 50 4 4 ARG HD2 H 3.192 0.020 2 51 4 4 ARG HD3 H 3.192 0.020 2 52 4 4 ARG HE H 7.430 0.020 1 53 4 4 ARG HG2 H 1.630 0.020 2 54 4 4 ARG HG3 H 1.630 0.020 2 55 4 4 ARG CA C 55.644 0.050 1 56 4 4 ARG CB C 30.511 0.050 1 57 4 4 ARG CD C 42.986 0.050 1 58 4 4 ARG CG C 26.868 0.050 1 59 4 4 ARG N N 121.927 0.050 1 60 5 5 GLN H H 8.277 0.020 1 61 5 5 GLN HA H 4.351 0.020 1 62 5 5 GLN HB2 H 2.032 0.020 2 63 5 5 GLN HB3 H 1.931 0.020 2 64 5 5 GLN HE21 H 7.528 0.020 2 65 5 5 GLN HE22 H 6.808 0.020 2 66 5 5 GLN HG2 H 2.313 0.020 2 67 5 5 GLN HG3 H 2.313 0.020 2 68 5 5 GLN CA C 55.021 0.050 1 69 5 5 GLN CB C 29.563 0.050 1 70 5 5 GLN CG C 33.311 0.050 1 71 5 5 GLN N N 120.981 0.050 1 72 5 5 GLN NE2 N 112.132 0.031 1 73 6 6 ARG H H 8.459 0.020 1 74 6 6 ARG HA H 4.502 0.020 1 75 6 6 ARG HB2 H 1.830 0.020 2 76 6 6 ARG HB3 H 1.747 0.020 2 77 6 6 ARG HD2 H 3.162 0.020 2 78 6 6 ARG HD3 H 3.162 0.020 2 79 6 6 ARG HE H 7.396 0.020 1 80 6 6 ARG HG2 H 1.668 0.020 2 81 6 6 ARG HG3 H 1.668 0.020 2 82 6 6 ARG CA C 53.575 0.050 1 83 6 6 ARG CB C 30.021 0.050 1 84 6 6 ARG CD C 43.002 0.050 1 85 6 6 ARG CG C 26.613 0.050 1 86 6 6 ARG N N 123.450 0.050 1 87 7 7 PRO HA H 4.442 0.020 1 88 7 7 PRO HB2 H 2.278 0.020 2 89 7 7 PRO HB3 H 1.833 0.020 2 90 7 7 PRO HD2 H 3.811 0.020 2 91 7 7 PRO HD3 H 3.583 0.020 2 92 7 7 PRO HG2 H 1.978 0.020 2 93 7 7 PRO HG3 H 1.978 0.020 2 94 7 7 PRO CA C 62.646 0.050 1 95 7 7 PRO CB C 31.709 0.050 1 96 7 7 PRO CD C 50.018 0.050 1 97 7 7 PRO CG C 26.785 0.050 1 98 8 8 ARG H H 8.425 0.020 1 99 8 8 ARG HA H 4.330 0.020 1 100 8 8 ARG HB2 H 1.814 0.020 2 101 8 8 ARG HB3 H 1.742 0.020 2 102 8 8 ARG HD2 H 3.175 0.020 2 103 8 8 ARG HD3 H 3.175 0.020 2 104 8 8 ARG HE H 7.257 0.020 1 105 8 8 ARG HG2 H 1.663 0.020 2 106 8 8 ARG HG3 H 1.613 0.020 2 107 8 8 ARG CA C 55.580 0.050 1 108 8 8 ARG CB C 30.439 0.050 1 109 8 8 ARG CD C 43.003 0.050 1 110 8 8 ARG CG C 26.766 0.023 1 111 8 8 ARG N N 121.133 0.050 1 112 9 9 LEU H H 8.318 0.020 1 113 9 9 LEU HA H 4.372 0.020 1 114 9 9 LEU HB2 H 1.618 0.020 2 115 9 9 LEU HB3 H 1.618 0.020 2 116 9 9 LEU HD1 H 0.908 0.020 1 117 9 9 LEU HD2 H 0.855 0.020 1 118 9 9 LEU HG H 1.571 0.020 1 119 9 9 LEU CA C 54.486 0.050 1 120 9 9 LEU CB C 42.042 0.050 1 121 9 9 LEU CD1 C 24.706 0.050 1 122 9 9 LEU CD2 C 23.187 0.050 1 123 9 9 LEU CG C 26.700 0.050 1 124 9 9 LEU N N 123.195 0.050 1 125 10 10 SER H H 8.214 0.020 1 126 10 10 SER HA H 4.409 0.020 1 127 10 10 SER HB2 H 3.824 0.020 2 128 10 10 SER HB3 H 3.770 0.020 2 129 10 10 SER CA C 57.710 0.050 1 130 10 10 SER CB C 63.529 0.050 1 131 10 10 SER N N 115.753 0.050 1 132 11 11 HIS H H 8.478 0.020 1 133 11 11 HIS HB2 H 3.238 0.020 2 134 11 11 HIS HB3 H 3.141 0.020 2 135 11 11 HIS HD2 H 7.242 0.020 1 136 11 11 HIS HE1 H 8.495 0.020 1 137 11 11 HIS CB C 28.845 0.016 1 138 11 11 HIS CD2 C 119.735 0.050 1 139 11 11 HIS CE1 C 136.024 0.050 1 140 12 12 LYS H H 8.322 0.020 1 141 12 12 LYS HA H 4.340 0.020 1 142 12 12 LYS HB2 H 1.806 0.020 2 143 12 12 LYS HB3 H 1.688 0.020 2 144 12 12 LYS HD2 H 1.643 0.020 2 145 12 12 LYS HD3 H 1.643 0.020 2 146 12 12 LYS HE2 H 2.956 0.020 2 147 12 12 LYS HE3 H 2.956 0.020 2 148 12 12 LYS HG2 H 1.377 0.020 2 149 12 12 LYS HG3 H 1.377 0.020 2 150 12 12 LYS CA C 55.311 0.050 1 151 12 12 LYS CB C 32.772 0.050 1 152 12 12 LYS CD C 28.492 0.050 1 153 12 12 LYS CE C 41.656 0.050 1 154 12 12 LYS CG C 24.116 0.050 1 155 12 12 LYS N N 123.375 0.050 1 156 13 13 GLY H H 8.177 0.020 1 157 13 13 GLY HA2 H 4.069 0.020 2 158 13 13 GLY HA3 H 4.069 0.020 2 159 13 13 GLY CA C 43.979 0.050 1 160 13 13 GLY N N 110.356 0.050 1 161 14 14 PRO HA H 4.434 0.020 1 162 14 14 PRO HB2 H 2.231 0.020 2 163 14 14 PRO HB3 H 1.913 0.020 2 164 14 14 PRO HD2 H 3.629 0.020 2 165 14 14 PRO HD3 H 3.586 0.020 2 166 14 14 PRO HG2 H 1.990 0.020 2 167 14 14 PRO HG3 H 1.990 0.020 2 168 14 14 PRO CA C 62.741 0.050 1 169 14 14 PRO CB C 31.692 0.050 1 170 14 14 PRO CD C 49.233 0.020 1 171 14 14 PRO CG C 26.741 0.050 1 172 15 15 MET H H 8.284 0.020 1 173 15 15 MET HA H 4.687 0.020 1 174 15 15 MET HB2 H 1.923 0.020 2 175 15 15 MET HB3 H 1.863 0.020 2 176 15 15 MET HE H 2.039 0.020 1 177 15 15 MET HG2 H 2.601 0.020 2 178 15 15 MET HG3 H 2.497 0.020 2 179 15 15 MET CB C 32.253 0.050 1 180 15 15 MET CE C 16.870 0.050 1 181 15 15 MET CG C 32.051 0.050 1 182 15 15 MET N N 120.981 0.050 1 183 16 16 PRO HA H 4.403 0.020 1 184 16 16 PRO HB2 H 2.104 0.020 2 185 16 16 PRO HB3 H 1.754 0.020 2 186 16 16 PRO HD2 H 3.698 0.020 2 187 16 16 PRO HD3 H 3.484 0.020 2 188 16 16 PRO HG2 H 1.911 0.020 2 189 16 16 PRO HG3 H 1.911 0.020 2 190 16 16 PRO CA C 62.886 0.050 1 191 16 16 PRO CB C 30.852 0.045 1 192 16 16 PRO CD C 49.791 0.028 1 193 16 16 PRO CG C 26.560 0.050 1 194 17 17 PHE H H 7.244 0.020 1 195 17 17 PHE HA H 4.401 0.020 1 196 17 17 PHE HB2 H 3.118 0.020 2 197 17 17 PHE HB3 H 3.007 0.020 2 198 17 17 PHE HD1 H 7.183 0.020 3 199 17 17 PHE HD2 H 7.183 0.020 3 200 17 17 PHE HE1 H 7.280 0.020 3 201 17 17 PHE HE2 H 7.280 0.020 3 202 17 17 PHE HZ H 7.229 0.020 1 203 17 17 PHE CA C 57.807 0.050 1 204 17 17 PHE CB C 39.687 0.050 1 205 17 17 PHE CD1 C 131.541 0.050 3 206 17 17 PHE CD2 C 131.541 0.050 3 207 17 17 PHE CE1 C 130.657 0.185 3 208 17 17 PHE CE2 C 130.657 0.185 3 209 17 17 PHE CZ C 129.049 0.185 1 210 17 17 PHE N N 122.035 0.050 1 stop_ save_ save_NOESY_peaks _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 'All proton' 2 H 'All proton' stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_NOESY_peaks >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode NOESY_peaks >> _Spectral_peak_list.Entry_ID 16275 >> _Spectral_peak_list.ID 1 >> _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.Experiment_ID 4 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Folding_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 'All proton' . . 10 . . . 16275 1 >> 2 H 1 'All proton' . . 12 . . . 16275 1 >> >> stop_ >> >> loop_ >> _Peak.ID >> _Peak.Figure_of_merit >> _Peak.Details >> _Peak.Entry_ID >> _Peak.Spectral_peak_list_ID >> >> 1 . . 16275 1 >> 10 . . 16275 1 >> 11 . . 16275 1 >> 12 . . 16275 1 >> 13 . . 16275 1 >> 14 . . 16275 1 >> 15 . . 16275 1 >> 16 . . 16275 1 >> 17 . . 16275 1 >> 18 . . 16275 1 >> 19 . . 16275 1 >> 2 . . 16275 1 >> 20 . . 16275 1 >> 21 . . 16275 1 >> 22 . . 16275 1 >> 23 . . 16275 1 >> 24 . . 16275 1 >> 25 . . 16275 1 >> 26 . . 16275 1 >> 27 . . 16275 1 >> 3 . . 16275 1 >> 4 . . 16275 1 >> 5 . . 16275 1 >> 6 . . 16275 1 >> 7 . . 16275 1 >> 8 . . 16275 1 >> 9 . . 16275 1 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 4.624 . . . . . . . . . . . . . 16275 1 >> 1 2 3.084 . . . . . . . . . . . . . 16275 1 >> 2 1 4.624 . . . . . . . . . . . . . 16275 1 >> 2 2 7.29 . . . . . . . . . . . . . 16275 1 >> 3 1 4.625 . . . . . . . . . . . . . 16275 1 >> 3 2 8.328 . . . . . . . . . . . . . 16275 1 >> 4 1 3.092 . . . . . . . . . . . . . 16275 1 >> 4 2 8.328 . . . . . . . . . . . . . 16275 1 >> 5 1 4.279 . . . . . . . . . . . . . 16275 1 >> 5 2 8.234 . . . . . . . . . . . . . 16275 1 >> 6 1 4.214 . . . . . . . . . . . . . 16275 1 >> 6 2 8.278 . . . . . . . . . . . . . 16275 1 >> 7 1 4.351 . . . . . . . . . . . . . 16275 1 >> 7 2 8.461 . . . . . . . . . . . . . 16275 1 >> 8 1 1.932 . . . . . . . . . . . . . 16275 1 >> 8 2 8.234 . . . . . . . . . . . . . 16275 1 >> 9 1 8.277 . . . . . . . . . . . . . 16275 1 >> 9 2 8.461 . . . . . . . . . . . . . 16275 1 >> 10 1 4.502 . . . . . . . . . . . . . 16275 1 >> 10 2 8.461 . . . . . . . . . . . . . 16275 1 >> 11 1 4.45 . . . . . . . . . . . . . 16275 1 >> 11 2 8.427 . . . . . . . . . . . . . 16275 1 >> 12 1 2.28 . . . . . . . . . . . . . 16275 1 >> 12 2 8.427 . . . . . . . . . . . . . 16275 1 >> 13 1 3.815 . . . . . . . . . . . . . 16275 1 >> 13 2 8.461 . . . . . . . . . . . . . 16275 1 >> 14 1 3.582 . . . . . . . . . . . . . 16275 1 >> 14 2 8.461 . . . . . . . . . . . . . 16275 1 >> 15 1 1.968 . . . . . . . . . . . . . 16275 1 >> 15 2 8.427 . . . . . . . . . . . . . 16275 1 >> 16 1 4.333 . . . . . . . . . . . . . 16275 1 >> 16 2 8.427 . . . . . . . . . . . . . 16275 1 >> 17 1 8.317 . . . . . . . . . . . . . 16275 1 >> 17 2 8.427 . . . . . . . . . . . . . 16275 1 >> 18 1 4.069 . . . . . . . . . . . . . 16275 1 >> 18 2 3.628 . . . . . . . . . . . . . 16275 1 >> 19 1 4.069 . . . . . . . . . . . . . 16275 1 >> 19 2 1.991 . . . . . . . . . . . . . 16275 1 >> 20 1 2.232 . . . . . . . . . . . . . 16275 1 >> 20 2 8.287 . . . . . . . . . . . . . 16275 1 >> 21 1 4.685 . . . . . . . . . . . . . 16275 1 >> 21 2 3.696 . . . . . . . . . . . . . 16275 1 >> 22 1 4.687 . . . . . . . . . . . . . 16275 1 >> 22 2 3.488 . . . . . . . . . . . . . 16275 1 >> 23 1 2.109 . . . . . . . . . . . . . 16275 1 >> 23 2 7.244 . . . . . . . . . . . . . 16275 1 >> 24 1 3.485 . . . . . . . . . . . . . 16275 1 >> 24 2 8.281 . . . . . . . . . . . . . 16275 1 >> 25 1 3.483 . . . . . . . . . . . . . 16275 1 >> 25 2 7.245 . . . . . . . . . . . . . 16275 1 >> 26 1 3.008 . . . . . . . . . . . . . 16275 1 >> 26 2 7.177 . . . . . . . . . . . . . 16275 1 >> 27 1 3.01 . . . . . . . . . . . . . 16275 1 >> 27 2 7.245 . . . . . . . . . . . . . 16275 1 >> >> stop_ >> >>save_ >> ; save_ save_TOCSY_peaks _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 'all proton' 2 H 'all proton' stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_TOCSY_peaks >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode TOCSY_peaks >> _Spectral_peak_list.Entry_ID 16275 >> _Spectral_peak_list.ID 2 >> _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.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Folding_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 'all proton' . . 10 . . . 16275 2 >> 2 H 1 'all proton' . . 12 . . . 16275 2 >> >> stop_ >> >> loop_ >> _Peak.ID >> _Peak.Figure_of_merit >> _Peak.Details >> _Peak.Entry_ID >> _Peak.Spectral_peak_list_ID >> >> 1 . . 16275 2 >> 10 . . 16275 2 >> 11 . . 16275 2 >> 12 . . 16275 2 >> 13 . . 16275 2 >> 14 . . 16275 2 >> 15 . . 16275 2 >> 16 . . 16275 2 >> 17 . . 16275 2 >> 18 . . 16275 2 >> 19 . . 16275 2 >> 2 . . 16275 2 >> 20 . . 16275 2 >> 21 . . 16275 2 >> 22 . . 16275 2 >> 23 . . 16275 2 >> 24 . . 16275 2 >> 25 . . 16275 2 >> 26 . . 16275 2 >> 27 . . 16275 2 >> 28 . . 16275 2 >> 29 . . 16275 2 >> 3 . . 16275 2 >> 30 . . 16275 2 >> 31 . . 16275 2 >> 32 . . 16275 2 >> 33 . . 16275 2 >> 34 . . 16275 2 >> 35 . . 16275 2 >> 36 . . 16275 2 >> 37 . . 16275 2 >> 38 . . 16275 2 >> 39 . . 16275 2 >> 4 . . 16275 2 >> 40 . . 16275 2 >> 41 . . 16275 2 >> 42 . . 16275 2 >> 43 . . 16275 2 >> 44 . . 16275 2 >> 45 . . 16275 2 >> 46 . . 16275 2 >> 47 . . 16275 2 >> 48 . . 16275 2 >> 49 . . 16275 2 >> 5 . . 16275 2 >> 50 . . 16275 2 >> 51 . . 16275 2 >> 52 . . 16275 2 >> 53 . . 16275 2 >> 54 . . 16275 2 >> 55 . . 16275 2 >> 56 . . 16275 2 >> 57 . . 16275 2 >> 58 . . 16275 2 >> 59 . . 16275 2 >> 6 . . 16275 2 >> 60 . . 16275 2 >> 61 . . 16275 2 >> 62 . . 16275 2 >> 63 . . 16275 2 >> 64 . . 16275 2 >> 65 . . 16275 2 >> 66 . . 16275 2 >> 67 . . 16275 2 >> 68 . . 16275 2 >> 69 . . 16275 2 >> 7 . . 16275 2 >> 70 . . 16275 2 >> 71 . . 16275 2 >> 72 . . 16275 2 >> 73 . . 16275 2 >> 74 . . 16275 2 >> 75 . . 16275 2 >> 76 . . 16275 2 >> 77 . . 16275 2 >> 78 . . 16275 2 >> 79 . . 16275 2 >> 8 . . 16275 2 >> 80 . . 16275 2 >> 81 . . 16275 2 >> 82 . . 16275 2 >> 83 . . 16275 2 >> 84 . . 16275 2 >> 85 . . 16275 2 >> 86 . . 16275 2 >> 87 . . 16275 2 >> 88 . . 16275 2 >> 89 . . 16275 2 >> 9 . . 16275 2 >> 90 . . 16275 2 >> 91 . . 16275 2 >> 92 . . 16275 2 >> 93 . . 16275 2 >> 94 . . 16275 2 >> 95 . . 16275 2 >> 96 . . 16275 2 >> 97 . . 16275 2 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 1.831 . . . . . . . . . . . . . 16275 2 >> 1 2 3.978 . . . . . . . . . . . . . 16275 2 >> 2 1 1.668 . . . . . . . . . . . . . 16275 2 >> 2 2 3.978 . . . . . . . . . . . . . 16275 2 >> 3 1 2.966 . . . . . . . . . . . . . 16275 2 >> 3 2 3.978 . . . . . . . . . . . . . 16275 2 >> 4 1 1.372 . . . . . . . . . . . . . 16275 2 >> 4 2 3.978 . . . . . . . . . . . . . 16275 2 >> 5 1 4.275 . . . . . . . . . . . . . 16275 2 >> 5 2 3.152 . . . . . . . . . . . . . 16275 2 >> 6 1 1.764 . . . . . . . . . . . . . 16275 2 >> 6 2 3.152 . . . . . . . . . . . . . 16275 2 >> 7 1 1.687 . . . . . . . . . . . . . 16275 2 >> 7 2 3.152 . . . . . . . . . . . . . 16275 2 >> 8 1 3.155 . . . . . . . . . . . . . 16275 2 >> 8 2 7.305 . . . . . . . . . . . . . 16275 2 >> 9 1 3.152 . . . . . . . . . . . . . 16275 2 >> 9 2 8.326 . . . . . . . . . . . . . 16275 2 >> 10 1 1.584 . . . . . . . . . . . . . 16275 2 >> 10 2 3.152 . . . . . . . . . . . . . 16275 2 >> 11 1 1.525 . . . . . . . . . . . . . 16275 2 >> 11 2 3.152 . . . . . . . . . . . . . 16275 2 >> 12 1 1.545 . . . . . . . . . . . . . 16275 2 >> 12 2 7.305 . . . . . . . . . . . . . 16275 2 >> 13 1 4.211 . . . . . . . . . . . . . 16275 2 >> 13 2 8.233 . . . . . . . . . . . . . 16275 2 >> 14 1 1.815 . . . . . . . . . . . . . 16275 2 >> 14 2 7.43 . . . . . . . . . . . . . 16275 2 >> 15 1 1.815 . . . . . . . . . . . . . 16275 2 >> 15 2 8.233 . . . . . . . . . . . . . 16275 2 >> 16 1 1.731 . . . . . . . . . . . . . 16275 2 >> 16 2 7.431 . . . . . . . . . . . . . 16275 2 >> 17 1 1.731 . . . . . . . . . . . . . 16275 2 >> 17 2 8.233 . . . . . . . . . . . . . 16275 2 >> 18 1 3.192 . . . . . . . . . . . . . 16275 2 >> 18 2 7.43 . . . . . . . . . . . . . 16275 2 >> 19 1 3.192 . . . . . . . . . . . . . 16275 2 >> 19 2 8.233 . . . . . . . . . . . . . 16275 2 >> 20 1 1.63 . . . . . . . . . . . . . 16275 2 >> 20 2 8.233 . . . . . . . . . . . . . 16275 2 >> 21 1 4.35 . . . . . . . . . . . . . 16275 2 >> 21 2 8.276 . . . . . . . . . . . . . 16275 2 >> 22 1 2.029 . . . . . . . . . . . . . 16275 2 >> 22 2 8.276 . . . . . . . . . . . . . 16275 2 >> 23 1 1.925 . . . . . . . . . . . . . 16275 2 >> 23 2 8.276 . . . . . . . . . . . . . 16275 2 >> 24 1 7.529 . . . . . . . . . . . . . 16275 2 >> 24 2 6.807 . . . . . . . . . . . . . 16275 2 >> 25 1 6.809 . . . . . . . . . . . . . 16275 2 >> 25 2 7.529 . . . . . . . . . . . . . 16275 2 >> 26 1 2.314 . . . . . . . . . . . . . 16275 2 >> 26 2 8.276 . . . . . . . . . . . . . 16275 2 >> 27 1 4.5 . . . . . . . . . . . . . 16275 2 >> 27 2 8.459 . . . . . . . . . . . . . 16275 2 >> 28 1 1.83 . . . . . . . . . . . . . 16275 2 >> 28 2 7.396 . . . . . . . . . . . . . 16275 2 >> 29 1 1.831 . . . . . . . . . . . . . 16275 2 >> 29 2 8.459 . . . . . . . . . . . . . 16275 2 >> 30 1 1.747 . . . . . . . . . . . . . 16275 2 >> 30 2 8.458 . . . . . . . . . . . . . 16275 2 >> 31 1 3.163 . . . . . . . . . . . . . 16275 2 >> 31 2 8.459 . . . . . . . . . . . . . 16275 2 >> 32 1 1.667 . . . . . . . . . . . . . 16275 2 >> 32 2 8.459 . . . . . . . . . . . . . 16275 2 >> 33 1 4.447 . . . . . . . . . . . . . 16275 2 >> 33 2 2.275 . . . . . . . . . . . . . 16275 2 >> 34 1 4.433 . . . . . . . . . . . . . 16275 2 >> 34 2 3.584 . . . . . . . . . . . . . 16275 2 >> 35 1 2.28 . . . . . . . . . . . . . 16275 2 >> 35 2 3.813 . . . . . . . . . . . . . 16275 2 >> 36 1 1.834 . . . . . . . . . . . . . 16275 2 >> 36 2 3.812 . . . . . . . . . . . . . 16275 2 >> 37 1 3.807 . . . . . . . . . . . . . 16275 2 >> 37 2 3.584 . . . . . . . . . . . . . 16275 2 >> 38 1 3.582 . . . . . . . . . . . . . 16275 2 >> 38 2 3.812 . . . . . . . . . . . . . 16275 2 >> 39 1 1.984 . . . . . . . . . . . . . 16275 2 >> 39 2 3.811 . . . . . . . . . . . . . 16275 2 >> 40 1 4.327 . . . . . . . . . . . . . 16275 2 >> 40 2 8.425 . . . . . . . . . . . . . 16275 2 >> 41 1 1.813 . . . . . . . . . . . . . 16275 2 >> 41 2 7.257 . . . . . . . . . . . . . 16275 2 >> 42 1 1.813 . . . . . . . . . . . . . 16275 2 >> 42 2 8.425 . . . . . . . . . . . . . 16275 2 >> 43 1 1.741 . . . . . . . . . . . . . 16275 2 >> 43 2 8.425 . . . . . . . . . . . . . 16275 2 >> 44 1 3.175 . . . . . . . . . . . . . 16275 2 >> 44 2 7.257 . . . . . . . . . . . . . 16275 2 >> 45 1 3.175 . . . . . . . . . . . . . 16275 2 >> 45 2 8.425 . . . . . . . . . . . . . 16275 2 >> 46 1 1.662 . . . . . . . . . . . . . 16275 2 >> 46 2 8.425 . . . . . . . . . . . . . 16275 2 >> 47 1 1.613 . . . . . . . . . . . . . 16275 2 >> 47 2 7.257 . . . . . . . . . . . . . 16275 2 >> 48 1 1.613 . . . . . . . . . . . . . 16275 2 >> 48 2 8.425 . . . . . . . . . . . . . 16275 2 >> 49 1 8.424 . . . . . . . . . . . . . 16275 2 >> 49 2 4.325 . . . . . . . . . . . . . 16275 2 >> 50 1 4.371 . . . . . . . . . . . . . 16275 2 >> 50 2 0.909 . . . . . . . . . . . . . 16275 2 >> 51 1 4.371 . . . . . . . . . . . . . 16275 2 >> 51 2 0.855 . . . . . . . . . . . . . 16275 2 >> 52 1 4.368 . . . . . . . . . . . . . 16275 2 >> 52 2 8.318 . . . . . . . . . . . . . 16275 2 >> 53 1 0.88 . . . . . . . . . . . . . 16275 2 >> 53 2 8.318 . . . . . . . . . . . . . 16275 2 >> 54 1 0.855 . . . . . . . . . . . . . 16275 2 >> 54 2 1.617 . . . . . . . . . . . . . 16275 2 >> 55 1 0.855 . . . . . . . . . . . . . 16275 2 >> 55 2 1.569 . . . . . . . . . . . . . 16275 2 >> 56 1 1.6 . . . . . . . . . . . . . 16275 2 >> 56 2 0.909 . . . . . . . . . . . . . 16275 2 >> 57 1 1.6 . . . . . . . . . . . . . 16275 2 >> 57 2 0.855 . . . . . . . . . . . . . 16275 2 >> 58 1 4.411 . . . . . . . . . . . . . 16275 2 >> 58 2 3.823 . . . . . . . . . . . . . 16275 2 >> 59 1 4.409 . . . . . . . . . . . . . 16275 2 >> 59 2 3.768 . . . . . . . . . . . . . 16275 2 >> 60 1 4.409 . . . . . . . . . . . . . 16275 2 >> 60 2 8.213 . . . . . . . . . . . . . 16275 2 >> 61 1 3.824 . . . . . . . . . . . . . 16275 2 >> 61 2 8.213 . . . . . . . . . . . . . 16275 2 >> 62 1 3.774 . . . . . . . . . . . . . 16275 2 >> 62 2 8.213 . . . . . . . . . . . . . 16275 2 >> 63 1 8.213 . . . . . . . . . . . . . 16275 2 >> 63 2 3.824 . . . . . . . . . . . . . 16275 2 >> 64 1 8.213 . . . . . . . . . . . . . 16275 2 >> 64 2 3.768 . . . . . . . . . . . . . 16275 2 >> 65 1 3.237 . . . . . . . . . . . . . 16275 2 >> 65 2 8.478 . . . . . . . . . . . . . 16275 2 >> 66 1 3.144 . . . . . . . . . . . . . 16275 2 >> 66 2 8.478 . . . . . . . . . . . . . 16275 2 >> 67 1 7.241 . . . . . . . . . . . . . 16275 2 >> 67 2 8.495 . . . . . . . . . . . . . 16275 2 >> 68 1 8.495 . . . . . . . . . . . . . 16275 2 >> 68 2 7.241 . . . . . . . . . . . . . 16275 2 >> 69 1 4.33 . . . . . . . . . . . . . 16275 2 >> 69 2 1.803 . . . . . . . . . . . . . 16275 2 >> 70 1 4.335 . . . . . . . . . . . . . 16275 2 >> 70 2 2.958 . . . . . . . . . . . . . 16275 2 >> 71 1 1.809 . . . . . . . . . . . . . 16275 2 >> 71 2 4.343 . . . . . . . . . . . . . 16275 2 >> 72 1 1.687 . . . . . . . . . . . . . 16275 2 >> 72 2 4.343 . . . . . . . . . . . . . 16275 2 >> 73 1 1.643 . . . . . . . . . . . . . 16275 2 >> 73 2 4.343 . . . . . . . . . . . . . 16275 2 >> 74 1 2.955 . . . . . . . . . . . . . 16275 2 >> 74 2 8.322 . . . . . . . . . . . . . 16275 2 >> 75 1 1.376 . . . . . . . . . . . . . 16275 2 >> 75 2 4.343 . . . . . . . . . . . . . 16275 2 >> 76 1 1.376 . . . . . . . . . . . . . 16275 2 >> 76 2 8.322 . . . . . . . . . . . . . 16275 2 >> 77 1 4.07 . . . . . . . . . . . . . 16275 2 >> 77 2 8.177 . . . . . . . . . . . . . 16275 2 >> 78 1 4.435 . . . . . . . . . . . . . 16275 2 >> 78 2 3.63 . . . . . . . . . . . . . 16275 2 >> 79 1 2.231 . . . . . . . . . . . . . 16275 2 >> 79 2 3.63 . . . . . . . . . . . . . 16275 2 >> 80 1 1.914 . . . . . . . . . . . . . 16275 2 >> 80 2 3.63 . . . . . . . . . . . . . 16275 2 >> 81 1 1.988 . . . . . . . . . . . . . 16275 2 >> 81 2 3.63 . . . . . . . . . . . . . 16275 2 >> 82 1 4.69 . . . . . . . . . . . . . 16275 2 >> 82 2 8.284 . . . . . . . . . . . . . 16275 2 >> 83 1 1.926 . . . . . . . . . . . . . 16275 2 >> 83 2 8.284 . . . . . . . . . . . . . 16275 2 >> 84 1 1.86 . . . . . . . . . . . . . 16275 2 >> 84 2 8.284 . . . . . . . . . . . . . 16275 2 >> 85 1 2.599 . . . . . . . . . . . . . 16275 2 >> 85 2 8.284 . . . . . . . . . . . . . 16275 2 >> 86 1 2.497 . . . . . . . . . . . . . 16275 2 >> 86 2 8.284 . . . . . . . . . . . . . 16275 2 >> 87 1 4.403 . . . . . . . . . . . . . 16275 2 >> 87 2 3.697 . . . . . . . . . . . . . 16275 2 >> 88 1 4.405 . . . . . . . . . . . . . 16275 2 >> 88 2 3.483 . . . . . . . . . . . . . 16275 2 >> 89 1 2.102 . . . . . . . . . . . . . 16275 2 >> 89 2 4.402 . . . . . . . . . . . . . 16275 2 >> 90 1 2.102 . . . . . . . . . . . . . 16275 2 >> 90 2 3.697 . . . . . . . . . . . . . 16275 2 >> 91 1 1.755 . . . . . . . . . . . . . 16275 2 >> 91 2 3.695 . . . . . . . . . . . . . 16275 2 >> 92 1 3.703 . . . . . . . . . . . . . 16275 2 >> 92 2 3.483 . . . . . . . . . . . . . 16275 2 >> 93 1 1.911 . . . . . . . . . . . . . 16275 2 >> 93 2 4.401 . . . . . . . . . . . . . 16275 2 >> 94 1 1.912 . . . . . . . . . . . . . 16275 2 >> 94 2 3.696 . . . . . . . . . . . . . 16275 2 >> 95 1 4.401 . . . . . . . . . . . . . 16275 2 >> 95 2 7.243 . . . . . . . . . . . . . 16275 2 >> 96 1 3.116 . . . . . . . . . . . . . 16275 2 >> 96 2 7.243 . . . . . . . . . . . . . 16275 2 >> 97 1 3.009 . . . . . . . . . . . . . 16275 2 >> 97 2 7.243 . . . . . . . . . . . . . 16275 2 >> >> stop_ >> >>save_ >> ; save_ save_15N_HSQC _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H Amide 2 N All stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_15N_HSQC >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode 15N_HSQC >> _Spectral_peak_list.Entry_ID 16275 >> _Spectral_peak_list.ID 3 >> _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.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Folding_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 Amide . . 6 . . . 16275 3 >> 2 N 15 All . . 32 . . . 16275 3 >> >> stop_ >> >> loop_ >> _Peak.ID >> _Peak.Figure_of_merit >> _Peak.Details >> _Peak.Entry_ID >> _Peak.Spectral_peak_list_ID >> >> 1 . . 16275 3 >> 10 . . 16275 3 >> 2 . . 16275 3 >> 3 . . 16275 3 >> 4 . . 16275 3 >> 5 . . 16275 3 >> 6 . . 16275 3 >> 7 . . 16275 3 >> 8 . . 16275 3 >> 9 . . 16275 3 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 122.999 . . . . . . . . . . . . . 16275 3 >> 1 2 8.318 . . . . . . . . . . . . . 16275 3 >> 2 1 121.927 . . . . . . . . . . . . . 16275 3 >> 2 2 8.241 . . . . . . . . . . . . . 16275 3 >> 3 1 112.102 . . . . . . . . . . . . . 16275 3 >> 3 2 7.527 . . . . . . . . . . . . . 16275 3 >> 4 1 112.163 . . . . . . . . . . . . . 16275 3 >> 4 2 6.808 . . . . . . . . . . . . . 16275 3 >> 5 1 120.981 . . . . . . . . . . . . . 16275 3 >> 5 2 8.275 . . . . . . . . . . . . . 16275 3 >> 6 1 123.45 . . . . . . . . . . . . . 16275 3 >> 6 2 8.451 . . . . . . . . . . . . . 16275 3 >> 7 1 121.133 . . . . . . . . . . . . . 16275 3 >> 7 2 8.422 . . . . . . . . . . . . . 16275 3 >> 8 1 115.753 . . . . . . . . . . . . . 16275 3 >> 8 2 8.219 . . . . . . . . . . . . . 16275 3 >> 9 1 110.356 . . . . . . . . . . . . . 16275 3 >> 9 2 8.177 . . . . . . . . . . . . . 16275 3 >> 10 1 122.035 . . . . . . . . . . . . . 16275 3 >> 10 2 7.242 . . . . . . . . . . . . . 16275 3 >> >> stop_ >> >>save_ >> ; save_ save_13C_HSQC _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 'all proton' 2 C 'all carbon' stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_13C_HSQC >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode 13C_HSQC >> _Spectral_peak_list.Entry_ID 16275 >> _Spectral_peak_list.ID 4 >> _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.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Folding_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 'all proton' . . 12 . . . 16275 4 >> 2 C 13 'all carbon' . . 80 . . . 16275 4 >> >> stop_ >> >> loop_ >> _Peak.ID >> _Peak.Figure_of_merit >> _Peak.Details >> _Peak.Entry_ID >> _Peak.Spectral_peak_list_ID >> >> 1 . . 16275 4 >> 10 . . 16275 4 >> 11 . . 16275 4 >> 12 . . 16275 4 >> 13 . . 16275 4 >> 14 . . 16275 4 >> 15 . . 16275 4 >> 16 . . 16275 4 >> 17 . . 16275 4 >> 18 . . 16275 4 >> 19 . . 16275 4 >> 2 . . 16275 4 >> 20 . . 16275 4 >> 21 . . 16275 4 >> 22 . . 16275 4 >> 23 . . 16275 4 >> 24 . . 16275 4 >> 25 . . 16275 4 >> 26 . . 16275 4 >> 27 . . 16275 4 >> 28 . . 16275 4 >> 29 . . 16275 4 >> 3 . . 16275 4 >> 30 . . 16275 4 >> 31 . . 16275 4 >> 32 . . 16275 4 >> 33 . . 16275 4 >> 34 . . 16275 4 >> 35 . . 16275 4 >> 36 . . 16275 4 >> 37 . . 16275 4 >> 38 . . 16275 4 >> 39 . . 16275 4 >> 4 . . 16275 4 >> 40 . . 16275 4 >> 41 . . 16275 4 >> 42 . . 16275 4 >> 43 . . 16275 4 >> 44 . . 16275 4 >> 45 . . 16275 4 >> 46 . . 16275 4 >> 47 . . 16275 4 >> 48 . . 16275 4 >> 49 . . 16275 4 >> 5 . . 16275 4 >> 50 . . 16275 4 >> 51 . . 16275 4 >> 52 . . 16275 4 >> 53 . . 16275 4 >> 54 . . 16275 4 >> 55 . . 16275 4 >> 56 . . 16275 4 >> 57 . . 16275 4 >> 58 . . 16275 4 >> 59 . . 16275 4 >> 6 . . 16275 4 >> 60 . . 16275 4 >> 61 . . 16275 4 >> 62 . . 16275 4 >> 63 . . 16275 4 >> 64 . . 16275 4 >> 65 . . 16275 4 >> 66 . . 16275 4 >> 67 . . 16275 4 >> 68 . . 16275 4 >> 69 . . 16275 4 >> 7 . . 16275 4 >> 70 . . 16275 4 >> 71 . . 16275 4 >> 72 . . 16275 4 >> 73 . . 16275 4 >> 74 . . 16275 4 >> 75 . . 16275 4 >> 76 . . 16275 4 >> 77 . . 16275 4 >> 78 . . 16275 4 >> 79 . . 16275 4 >> 8 . . 16275 4 >> 80 . . 16275 4 >> 81 . . 16275 4 >> 82 . . 16275 4 >> 83 . . 16275 4 >> 9 . . 16275 4 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 55.148 . . . . . . . . . . . . . 16275 4 >> 1 2 3.976 . . . . . . . . . . . . . 16275 4 >> 2 1 32.779 . . . . . . . . . . . . . 16275 4 >> 2 2 1.827 . . . . . . . . . . . . . 16275 4 >> 3 1 28.545 . . . . . . . . . . . . . 16275 4 >> 3 2 1.667 . . . . . . . . . . . . . 16275 4 >> 4 1 41.392 . . . . . . . . . . . . . 16275 4 >> 4 2 2.969 . . . . . . . . . . . . . 16275 4 >> 5 1 23.496 . . . . . . . . . . . . . 16275 4 >> 5 2 1.37 . . . . . . . . . . . . . 16275 4 >> 6 1 58.187 . . . . . . . . . . . . . 16275 4 >> 6 2 4.613 . . . . . . . . . . . . . 16275 4 >> 7 1 39.07 . . . . . . . . . . . . . 16275 4 >> 7 2 3.084 . . . . . . . . . . . . . 16275 4 >> 8 1 131.505 . . . . . . . . . . . . . 16275 4 >> 8 2 7.285 . . . . . . . . . . . . . 16275 4 >> 9 1 130.472 . . . . . . . . . . . . . 16275 4 >> 9 2 7.266 . . . . . . . . . . . . . 16275 4 >> 10 1 130.842 . . . . . . . . . . . . . 16275 4 >> 10 2 7.294 . . . . . . . . . . . . . 16275 4 >> 11 1 128.766 . . . . . . . . . . . . . 16275 4 >> 11 2 7.193 . . . . . . . . . . . . . 16275 4 >> 12 1 129.049 . . . . . . . . . . . . . 16275 4 >> 12 2 7.229 . . . . . . . . . . . . . 16275 4 >> 13 1 55.413 . . . . . . . . . . . . . 16275 4 >> 13 2 4.275 . . . . . . . . . . . . . 16275 4 >> 14 1 30.636 . . . . . . . . . . . . . 16275 4 >> 14 2 1.77 . . . . . . . . . . . . . 16275 4 >> 15 1 30.636 . . . . . . . . . . . . . 16275 4 >> 15 2 1.693 . . . . . . . . . . . . . 16275 4 >> 16 1 43.079 . . . . . . . . . . . . . 16275 4 >> 16 2 3.155 . . . . . . . . . . . . . 16275 4 >> 17 1 26.629 . . . . . . . . . . . . . 16275 4 >> 17 2 1.532 . . . . . . . . . . . . . 16275 4 >> 18 1 55.644 . . . . . . . . . . . . . 16275 4 >> 18 2 4.21 . . . . . . . . . . . . . 16275 4 >> 19 1 30.519 . . . . . . . . . . . . . 16275 4 >> 19 2 1.818 . . . . . . . . . . . . . 16275 4 >> 20 1 30.503 . . . . . . . . . . . . . 16275 4 >> 20 2 1.731 . . . . . . . . . . . . . 16275 4 >> 21 1 42.986 . . . . . . . . . . . . . 16275 4 >> 21 2 3.192 . . . . . . . . . . . . . 16275 4 >> 22 1 26.868 . . . . . . . . . . . . . 16275 4 >> 22 2 1.63 . . . . . . . . . . . . . 16275 4 >> 23 1 55.021 . . . . . . . . . . . . . 16275 4 >> 23 2 4.351 . . . . . . . . . . . . . 16275 4 >> 24 1 29.563 . . . . . . . . . . . . . 16275 4 >> 24 2 2.035 . . . . . . . . . . . . . 16275 4 >> 25 1 29.564 . . . . . . . . . . . . . 16275 4 >> 25 2 1.935 . . . . . . . . . . . . . 16275 4 >> 26 1 33.311 . . . . . . . . . . . . . 16275 4 >> 26 2 2.312 . . . . . . . . . . . . . 16275 4 >> 27 1 53.575 . . . . . . . . . . . . . 16275 4 >> 27 2 4.504 . . . . . . . . . . . . . 16275 4 >> 28 1 30.021 . . . . . . . . . . . . . 16275 4 >> 28 2 1.83 . . . . . . . . . . . . . 16275 4 >> 29 1 30.021 . . . . . . . . . . . . . 16275 4 >> 29 2 1.747 . . . . . . . . . . . . . 16275 4 >> 30 1 43.002 . . . . . . . . . . . . . 16275 4 >> 30 2 3.161 . . . . . . . . . . . . . 16275 4 >> 31 1 26.613 . . . . . . . . . . . . . 16275 4 >> 31 2 1.67 . . . . . . . . . . . . . 16275 4 >> 32 1 62.646 . . . . . . . . . . . . . 16275 4 >> 32 2 4.44 . . . . . . . . . . . . . 16275 4 >> 33 1 31.708 . . . . . . . . . . . . . 16275 4 >> 33 2 2.279 . . . . . . . . . . . . . 16275 4 >> 34 1 31.711 . . . . . . . . . . . . . 16275 4 >> 34 2 1.833 . . . . . . . . . . . . . 16275 4 >> 35 1 50.018 . . . . . . . . . . . . . 16275 4 >> 35 2 3.809 . . . . . . . . . . . . . 16275 4 >> 36 1 50.018 . . . . . . . . . . . . . 16275 4 >> 36 2 3.581 . . . . . . . . . . . . . 16275 4 >> 37 1 26.785 . . . . . . . . . . . . . 16275 4 >> 37 2 1.981 . . . . . . . . . . . . . 16275 4 >> 38 1 55.58 . . . . . . . . . . . . . 16275 4 >> 38 2 4.333 . . . . . . . . . . . . . 16275 4 >> 39 1 30.439 . . . . . . . . . . . . . 16275 4 >> 39 2 1.816 . . . . . . . . . . . . . 16275 4 >> 40 1 30.439 . . . . . . . . . . . . . 16275 4 >> 40 2 1.742 . . . . . . . . . . . . . 16275 4 >> 41 1 43.003 . . . . . . . . . . . . . 16275 4 >> 41 2 3.175 . . . . . . . . . . . . . 16275 4 >> 42 1 26.789 . . . . . . . . . . . . . 16275 4 >> 42 2 1.663 . . . . . . . . . . . . . 16275 4 >> 43 1 26.742 . . . . . . . . . . . . . 16275 4 >> 43 2 1.612 . . . . . . . . . . . . . 16275 4 >> 44 1 54.486 . . . . . . . . . . . . . 16275 4 >> 44 2 4.376 . . . . . . . . . . . . . 16275 4 >> 45 1 42.042 . . . . . . . . . . . . . 16275 4 >> 45 2 1.618 . . . . . . . . . . . . . 16275 4 >> 46 1 24.706 . . . . . . . . . . . . . 16275 4 >> 46 2 0.907 . . . . . . . . . . . . . 16275 4 >> 47 1 23.187 . . . . . . . . . . . . . 16275 4 >> 47 2 0.854 . . . . . . . . . . . . . 16275 4 >> 48 1 26.7 . . . . . . . . . . . . . 16275 4 >> 48 2 1.573 . . . . . . . . . . . . . 16275 4 >> 49 1 57.71 . . . . . . . . . . . . . 16275 4 >> 49 2 4.406 . . . . . . . . . . . . . 16275 4 >> 50 1 63.529 . . . . . . . . . . . . . 16275 4 >> 50 2 3.825 . . . . . . . . . . . . . 16275 4 >> 51 1 63.529 . . . . . . . . . . . . . 16275 4 >> 51 2 3.771 . . . . . . . . . . . . . 16275 4 >> 52 1 28.861 . . . . . . . . . . . . . 16275 4 >> 52 2 3.239 . . . . . . . . . . . . . 16275 4 >> 53 1 28.829 . . . . . . . . . . . . . 16275 4 >> 53 2 3.138 . . . . . . . . . . . . . 16275 4 >> 54 1 119.735 . . . . . . . . . . . . . 16275 4 >> 54 2 7.243 . . . . . . . . . . . . . 16275 4 >> 55 1 136.024 . . . . . . . . . . . . . 16275 4 >> 55 2 8.494 . . . . . . . . . . . . . 16275 4 >> 56 1 55.311 . . . . . . . . . . . . . 16275 4 >> 56 2 4.341 . . . . . . . . . . . . . 16275 4 >> 57 1 32.78 . . . . . . . . . . . . . 16275 4 >> 57 2 1.806 . . . . . . . . . . . . . 16275 4 >> 58 1 32.763 . . . . . . . . . . . . . 16275 4 >> 58 2 1.69 . . . . . . . . . . . . . 16275 4 >> 59 1 28.492 . . . . . . . . . . . . . 16275 4 >> 59 2 1.642 . . . . . . . . . . . . . 16275 4 >> 60 1 41.656 . . . . . . . . . . . . . 16275 4 >> 60 2 2.956 . . . . . . . . . . . . . 16275 4 >> 61 1 24.116 . . . . . . . . . . . . . 16275 4 >> 61 2 1.38 . . . . . . . . . . . . . 16275 4 >> 62 1 43.979 . . . . . . . . . . . . . 16275 4 >> 62 2 4.07 . . . . . . . . . . . . . 16275 4 >> 63 1 62.741 . . . . . . . . . . . . . 16275 4 >> 63 2 4.434 . . . . . . . . . . . . . 16275 4 >> 64 1 31.692 . . . . . . . . . . . . . 16275 4 >> 64 2 2.229 . . . . . . . . . . . . . 16275 4 >> 65 1 31.692 . . . . . . . . . . . . . 16275 4 >> 65 2 1.913 . . . . . . . . . . . . . 16275 4 >> 66 1 49.214 . . . . . . . . . . . . . 16275 4 >> 66 2 3.627 . . . . . . . . . . . . . 16275 4 >> 67 1 49.253 . . . . . . . . . . . . . 16275 4 >> 67 2 3.586 . . . . . . . . . . . . . 16275 4 >> 68 1 26.741 . . . . . . . . . . . . . 16275 4 >> 68 2 1.992 . . . . . . . . . . . . . 16275 4 >> 69 1 32.253 . . . . . . . . . . . . . 16275 4 >> 69 2 1.921 . . . . . . . . . . . . . 16275 4 >> 70 1 32.253 . . . . . . . . . . . . . 16275 4 >> 70 2 1.865 . . . . . . . . . . . . . 16275 4 >> 71 1 16.87 . . . . . . . . . . . . . 16275 4 >> 71 2 2.039 . . . . . . . . . . . . . 16275 4 >> 72 1 32.042 . . . . . . . . . . . . . 16275 4 >> 72 2 2.602 . . . . . . . . . . . . . 16275 4 >> 73 1 32.06 . . . . . . . . . . . . . 16275 4 >> 73 2 2.496 . . . . . . . . . . . . . 16275 4 >> 74 1 62.886 . . . . . . . . . . . . . 16275 4 >> 74 2 4.404 . . . . . . . . . . . . . 16275 4 >> 75 1 30.897 . . . . . . . . . . . . . 16275 4 >> 75 2 2.103 . . . . . . . . . . . . . 16275 4 >> 76 1 30.807 . . . . . . . . . . . . . 16275 4 >> 76 2 1.754 . . . . . . . . . . . . . 16275 4 >> 77 1 49.819 . . . . . . . . . . . . . 16275 4 >> 77 2 3.704 . . . . . . . . . . . . . 16275 4 >> 78 1 49.764 . . . . . . . . . . . . . 16275 4 >> 78 2 3.482 . . . . . . . . . . . . . 16275 4 >> 79 1 26.56 . . . . . . . . . . . . . 16275 4 >> 79 2 1.91 . . . . . . . . . . . . . 16275 4 >> 80 1 57.807 . . . . . . . . . . . . . 16275 4 >> 80 2 4.401 . . . . . . . . . . . . . 16275 4 >> 81 1 39.687 . . . . . . . . . . . . . 16275 4 >> 81 2 3.119 . . . . . . . . . . . . . 16275 4 >> 82 1 39.687 . . . . . . . . . . . . . 16275 4 >> 82 2 3.003 . . . . . . . . . . . . . 16275 4 >> 83 1 131.541 . . . . . . . . . . . . . 16275 4 >> 83 2 7.188 . . . . . . . . . . . . . 16275 4 >> >> stop_ >> >>save_ >> ; save_