data_20051 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Biological and structural study of Obestatin and its analogues Structural importance of Obestatin and its biology ; _BMRB_accession_number 20051 _BMRB_flat_file_name bmr20051.str _Entry_type new _Submission_date 2008-10-21 _Accession_date 2008-10-21 _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 Subasinghage Anusha P. . 2 Hewage Chandralal M. . 3 Flatt Peter R. . 4 Green Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-02 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Metabolic and structural properties of human obestatin {1-23} and two fragment peptides.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20553778 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Subasinghage Anusha P. . 2 Green Brian D. . 3 Flatt Peter R. . 4 Irwin Nigel . . 5 Hewage Chandralal M. . stop_ _Journal_abbreviation Peptides _Journal_name_full Peptides _Journal_volume 31 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1697 _Page_last 1705 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Obestatin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Obestatin' $Human_Obestatin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'reduces food intake' 'affect on islet hormane secretions' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Human_Obestatin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_Obestatin _Molecular_mass 2547.9 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; FNAPFDVGIKLSGVQYQQHS QAL ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 ASN 3 ALA 4 PRO 5 PHE 6 ASP 7 VAL 8 GLY 9 ILE 10 LYS 11 LEU 12 SER 13 GLY 14 VAL 15 GLN 16 TYR 17 GLN 18 GLN 19 HIS 20 SER 21 GLN 22 ALA 23 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 DBJ BAA89371 "ghrelin precursor [Homo sapiens]" 100.00 117 100.00 100.00 2.95e-06 DBJ BAB19045 "preproghrelin-27 [Homo sapiens]" 100.00 116 100.00 100.00 1.91e-06 DBJ BAG16755 "preproghrelin [Pongo pygmaeus]" 100.00 117 100.00 100.00 2.54e-06 DBJ BAG16756 "preproghrelin [Hylobates lar]" 100.00 117 100.00 100.00 9.38e-07 DBJ BAG16757 "preproghrelin [Macaca fuscata]" 100.00 117 100.00 100.00 9.86e-07 EMBL CAB65733 "Hm46 protein [Homo sapiens]" 100.00 117 100.00 100.00 2.95e-06 GB AAG10300 "growth hormone secretagogue precursor [Homo sapiens]" 100.00 117 100.00 100.00 2.95e-06 GB AAH25791 "Ghrelin/obestatin prepropeptide [Homo sapiens]" 100.00 117 100.00 100.00 2.81e-06 GB AAQ74381 "ghrelin [Macaca mulatta]" 100.00 117 100.00 100.00 4.86e-06 GB AAQ74837 "ghrelin precursor [Macaca mulatta]" 100.00 117 100.00 100.00 4.86e-06 GB AAQ89412 "ghrelin [Homo sapiens]" 100.00 117 100.00 100.00 2.95e-06 REF NP_001028075 "appetite-regulating hormone precursor [Macaca mulatta]" 100.00 117 100.00 100.00 4.86e-06 REF NP_001128413 "appetite-regulating hormone isoform 2 preproprotein [Homo sapiens]" 100.00 116 100.00 100.00 1.91e-06 REF NP_001128416 "appetite-regulating hormone isoform 3 [Homo sapiens]" 100.00 105 100.00 100.00 1.55e-06 REF NP_001128417 "appetite-regulating hormone isoform 4 [Homo sapiens]" 100.00 104 100.00 100.00 9.63e-07 REF NP_001128418 "appetite-regulating hormone isoform 5 [Homo sapiens]" 100.00 66 100.00 100.00 5.99e-07 SP A0MLS4 "RecName: Full=Appetite-regulating hormone; AltName: Full=Growth hormone secretagogue; AltName: Full=Growth hormone-releasing pe" 100.00 117 100.00 100.00 4.86e-06 SP Q9UBU3 "RecName: Full=Appetite-regulating hormone; AltName: Full=Growth hormone secretagogue; AltName: Full=Growth hormone-releasing pe" 100.00 117 100.00 100.00 2.95e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Human_Obestatin 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 $Human_Obestatin 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The added TSP used as reference material at 0.00ppm' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Obestatin 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_SYBYL _Saveframe_category software _Name SYBYL _Version 6.8.1 loop_ _Vendor _Address _Electronic_address Tripos . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 temperature 298 . K pH 3.2 . pH pressure 1 . atm 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-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 'Human Obestatin' _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 PHE HA H 4.285 0.004 . 2 1 1 PHE HB2 H 3.247 0.002 . 3 1 1 PHE HB3 H 3.247 0.002 . 4 2 2 ASN H H 8.505 0.002 . 5 2 2 ASN HB2 H 2.794 0.001 . 6 2 2 ASN HB3 H 2.678 0.001 . 7 3 3 ALA H H 8.149 0.002 . 8 3 3 ALA HA H 4.502 0.000 . 9 3 3 ALA HB H 1.319 0.001 . 10 4 4 PRO HA H 4.433 0.002 . 11 4 4 PRO HB2 H 2.308 0.004 . 12 4 4 PRO HB3 H 2.308 0.004 . 13 4 4 PRO HD2 H 3.789 0.001 . 14 4 4 PRO HD3 H 3.599 0.003 . 15 4 4 PRO HG2 H 2.057 0.003 . 16 4 4 PRO HG3 H 1.976 0.004 . 17 5 5 PHE H H 7.715 0.002 . 18 5 5 PHE HA H 4.512 0.003 . 19 5 5 PHE HB2 H 3.165 0.008 . 20 5 5 PHE HB3 H 3.165 0.008 . 21 5 5 PHE HD1 H 7.253 0.002 . 22 5 5 PHE HD2 H 7.253 0.002 . 23 6 6 ASP H H 8.177 0.001 . 24 6 6 ASP HA H 4.526 0.007 . 25 6 6 ASP HB2 H 2.844 0.001 . 26 6 6 ASP HB3 H 2.844 0.001 . 27 7 7 VAL H H 7.790 0.002 . 28 7 7 VAL HA H 3.846 0.003 . 29 7 7 VAL HB H 2.159 0.003 . 30 7 7 VAL HG1 H 1.045 0.003 . 31 7 7 VAL HG2 H 0.989 0.000 . 32 8 8 GLY H H 8.118 0.003 . 33 8 8 GLY HA2 H 3.878 0.008 . 34 8 8 GLY HA3 H 3.878 0.008 . 35 9 9 ILE H H 7.791 0.001 . 36 9 9 ILE HA H 3.942 0.004 . 37 9 9 ILE HB H 1.912 0.008 . 38 9 9 ILE HD1 H 0.920 0.001 . 39 9 9 ILE HG12 H 1.536 0.005 . 40 9 9 ILE HG13 H 1.188 0.003 . 41 9 9 ILE HG2 H 0.989 0.000 . 42 10 10 LYS H H 7.860 0.002 . 43 10 10 LYS HA H 4.224 0.003 . 44 10 10 LYS HB2 H 1.969 0.009 . 45 10 10 LYS HB3 H 1.969 0.009 . 46 10 10 LYS HD2 H 1.583 0.006 . 47 10 10 LYS HD3 H 1.583 0.006 . 48 10 10 LYS HG2 H 1.482 0.002 . 49 10 10 LYS HG3 H 1.482 0.002 . 50 11 11 LEU H H 8.362 0.003 . 51 11 11 LEU HA H 4.297 0.002 . 52 11 11 LEU HB2 H 1.803 0.004 . 53 11 11 LEU HB3 H 1.803 0.004 . 54 11 11 LEU HD1 H 0.894 0.007 . 55 11 11 LEU HD2 H 0.894 0.007 . 56 11 11 LEU HG H 1.608 0.003 . 57 12 12 SER H H 8.096 0.001 . 58 12 12 SER HA H 4.366 0.002 . 59 12 12 SER HB2 H 4.066 0.002 . 60 12 12 SER HB3 H 4.007 0.000 . 61 13 13 GLY H H 8.134 0.001 . 62 13 13 GLY HA2 H 4.072 0.002 . 63 13 13 GLY HA3 H 4.072 0.002 . 64 14 14 VAL H H 7.928 0.002 . 65 14 14 VAL HA H 3.950 0.003 . 66 14 14 VAL HB H 2.239 0.003 . 67 14 14 VAL HG1 H 1.087 0.001 . 68 14 14 VAL HG2 H 0.989 0.001 . 69 15 15 GLN H H 8.339 0.003 . 70 15 15 GLN HA H 4.210 0.003 . 71 15 15 GLN HB2 H 2.116 0.003 . 72 15 15 GLN HB3 H 2.116 0.003 . 73 15 15 GLN HE21 H 6.701 0.000 . 74 15 15 GLN HE22 H 7.185 0.001 . 75 15 15 GLN HG2 H 2.393 0.003 . 76 15 15 GLN HG3 H 2.393 0.003 . 77 16 16 TYR H H 8.142 0.001 . 78 16 16 TYR HA H 4.413 0.005 . 79 16 16 TYR HB2 H 3.221 0.002 . 80 16 16 TYR HB3 H 3.138 0.002 . 81 16 16 TYR HD1 H 7.156 0.000 . 82 16 16 TYR HD2 H 7.156 0.000 . 83 17 17 GLN H H 8.201 0.001 . 84 17 17 GLN HA H 4.158 0.002 . 85 17 17 GLN HB2 H 2.210 0.001 . 86 17 17 GLN HB3 H 2.210 0.001 . 87 17 17 GLN HG2 H 2.479 0.001 . 88 17 17 GLN HG3 H 2.479 0.001 . 89 18 18 GLN H H 8.351 0.002 . 90 18 18 GLN HA H 4.185 0.001 . 91 18 18 GLN HB2 H 2.110 0.002 . 92 18 18 GLN HB3 H 2.110 0.002 . 93 18 18 GLN HG2 H 2.500 0.001 . 94 18 18 GLN HG3 H 2.500 0.001 . 95 19 19 HIS H H 8.281 0.035 . 96 19 19 HIS HA H 4.655 0.008 . 97 19 19 HIS HB2 H 3.361 0.012 . 98 19 19 HIS HB3 H 3.254 0.000 . 99 20 20 SER H H 8.209 0.032 . 100 20 20 SER HA H 4.331 0.002 . 101 20 20 SER HB2 H 3.940 0.000 . 102 20 20 SER HB3 H 3.847 0.001 . 103 21 21 GLN H H 8.261 0.002 . 104 21 21 GLN HA H 4.321 0.003 . 105 21 21 GLN HB2 H 2.198 0.004 . 106 21 21 GLN HB3 H 2.101 0.002 . 107 21 21 GLN HE21 H 6.874 0.000 . 108 21 21 GLN HE22 H 7.624 0.000 . 109 21 21 GLN HG2 H 2.460 0.002 . 110 21 21 GLN HG3 H 2.460 0.002 . 111 22 22 ALA H H 8.029 0.003 . 112 22 22 ALA HA H 4.321 0.004 . 113 22 22 ALA HB H 1.464 0.002 . 114 23 23 LEU H H 7.777 0.003 . 115 23 23 LEU HA H 4.324 0.000 . 116 23 23 LEU HB2 H 1.718 0.003 . 117 23 23 LEU HB3 H 1.718 0.003 . stop_ save_ save_spectral_peak_list_1 _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 2 H H stop_ _Sample_label $sample_1 _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 20051 >> _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 3 >> _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 text >> _Spectral_peak_list.Text_data >>; >> >> 1 4.289 8.504 1 U 1.04e+006 0 e 0 1 3 >> 2 3.245 8.503 1 U 2.64e+005 0 e 0 2 3 >> 3 2.679 8.505 1 U 4.39e+003 0 e 0 5 3 >> 4 2.794 8.507 1 U 3.56e+004 0 e 0 4 3 >> 5 4.649 8.301 1 U 2.6e+005 0 e 0 77 76 >> 6 4.649 8.198 1 U 1.28e+005 0 e 0 77 80 >> 7 4.509 7.712 1 U 6.8e+005 0 e 0 16 15 >> 8 4.324 7.777 1 U 1.22e+005 0 e 0 92 94 >> 9 3.867 8.115 1 U 5.36e+006 0 e 0 28 27 >> 10 4.185 8.350 1 U 1.41e+006 0 e 0 73 72 >> 11 4.186 8.296 1 U 1.64e+005 0 e 0 73 76 >> 12 4.524 8.177 1 U 1.25e+006 0 e 0 20 19 >> 13 4.540 7.787 1 U 4.46e+005 0 e 0 20 22 >> 14 4.223 7.861 1 U 3.59e+005 0 e 0 37 36 >> 15 3.941 7.790 1 U 6.31e+005 0 e 0 30 29 >> 16 3.851 7.788 1 U 7.62e+005 0 e 0 23 22 >> 17 3.951 7.925 1 U 6.79e+005 0 e 0 53 52 >> 18 4.074 8.134 1 U 5.12e+006 0 e 0 51 50 >> 19 4.316 8.031 1 U 3.68e+005 0 e 0 85 91 >> 20 4.365 8.095 1 U 1.03e+006 0 e 0 47 46 >> 21 4.502 8.152 1 U 1.6e+005 0 e 0 7 6 >> 22 4.331 8.198 1 U 5.32e+005 0 e 0 81 80 >> 23 4.322 8.263 1 U 1.09e+006 0 e 0 85 84 >> 24 4.162 8.201 1 U 3.91e+006 0 e 0 69 68 >> 25 4.409 8.141 1 U 5.04e+005 0 e 0 64 63 >> 26 4.298 8.358 1 U 1.32e+005 0 e 0 42 41 >> 27 4.213 8.342 1 U 1.21e+006 0 e 0 58 57 >> 28 4.409 8.200 1 U 5.67e+005 0 e 0 64 68 >> 29 4.295 8.095 1 U 3.77e+005 0 e 0 42 46 >> 30 4.065 8.097 1 U 4.08e+004 0 e 0 48 46 >> 31 4.007 8.096 1 U 8.22e+005 0 e 0 49 46 >> 32 3.846 8.194 1 U 6.03e+005 0 e 0 83 80 >> 33 3.940 8.198 1 U 1.49e+006 0 e 0 82 80 >> 34 3.940 8.261 1 U 3.14e+005 0 e 0 82 84 >> 35 3.952 8.339 1 U 5.85e+006 0 e 0 53 57 >> 36 3.846 8.260 1 U 3.88e+004 0 e 0 83 84 >> 37 3.849 8.356 1 U 1.8e+005 0 e 0 23 41 >> 38 4.070 8.338 1 U 1.63e+005 0 e 0 51 57 >> 39 4.366 8.344 1 U 5.97e+005 0 e 0 47 57 >> 40 4.222 8.135 1 U 9.14e+005 0 e 0 37 50 >> 41 4.074 8.203 1 U 3.74e+004 0 e 0 51 68 >> 42 4.296 7.932 1 U 1.67e+005 0 e 0 42 52 >> 43 4.074 7.927 1 U 1.41e+006 0 e 0 51 52 >> 44 3.946 7.863 1 U 6.84e+005 0 e 0 30 36 >> 45 3.849 7.861 1 U 1.21e+005 0 e 0 23 36 >> 46 3.168 7.715 1 U 2.23e+006 0 e 0 17 15 >> 47 3.158 8.178 1 U 7.73e+005 0 e 0 17 19 >> 48 3.139 8.142 1 U 2.69e+005 0 e 0 66 63 >> 49 3.220 8.143 1 U 1.04e+006 0 e 0 65 63 >> 50 3.220 8.199 1 U 4.15e+005 0 e 0 65 68 >> 51 3.254 8.295 1 U 1.18e+006 0 e 0 79 76 >> 52 3.370 8.295 1 U 3.79e+005 0 e 0 78 76 >> 53 3.371 8.193 1 U 1.93e+005 0 e 0 78 80 >> 54 3.254 8.198 1 U 4.22e+004 0 e 0 79 80 >> 55 2.845 8.178 1 U 2.85e+006 0 e 0 21 19 >> 56 2.844 7.794 1 U 1.29e+006 0 e 0 21 22 >> 57 2.312 7.713 1 U 2.96e+004 0 e 0 14 15 >> 58 1.320 7.717 1 U 5.93e+004 0 e 0 8 15 >> 59 2.157 7.790 1 U 6.14e+006 0 e 0 24 22 >> 60 1.916 7.791 1 U 5.95e+005 0 e 0 31 29 >> 61 1.715 7.775 1 U 1.42e+006 0 e 0 96 94 >> 62 1.542 7.790 1 U 4.71e+006 0 e 0 32 29 >> 63 1.467 7.774 1 U 2.31e+005 0 e 0 93 94 >> 64 1.187 7.790 1 U 4.09e+005 0 e 0 33 29 >> 65 1.042 7.789 1 U 9.41e+005 0 e 0 25 22 >> 66 0.918 7.792 1 U 8.17e+005 0 e 0 34 29 >> 67 2.157 3.845 1 U 9.25e+005 0 e 0 24 23 >> 68 1.973 3.847 1 U 9.2e+005 0 e 0 38 23 >> 69 1.805 3.842 1 U 1.67e+005 0 e 0 44 23 >> 70 1.044 3.846 1 U 8.69e+005 0 e 0 25 23 >> 71 0.989 3.847 1 U 2.17e+005 0 e 0 26 23 >> 72 0.989 3.946 1 U 7.9e+005 0 e 0 35 30 >> 73 1.538 3.941 1 U 1.79e+005 0 e 0 32 30 >> 74 1.187 3.936 1 U 3.54e+005 0 e 0 33 30 >> 75 0.905 3.842 1 U 1.48e+004 0 e 0 45 23 >> 76 0.921 7.861 1 U 3.22e+005 0 e 0 34 36 >> 77 1.186 7.855 1 U 9.58e+003 0 e 0 33 36 >> 78 1.916 7.861 1 U 1.77e+005 0 e 0 31 36 >> 79 1.970 7.861 1 U 1.83e+006 0 e 0 38 36 >> 80 1.577 7.858 1 U 2.44e+005 0 e 0 39 36 >> 81 1.977 8.364 1 U 2.83e+005 0 e 0 38 41 >> 82 1.808 8.364 1 U 7.24e+006 0 e 0 44 41 >> 83 1.610 8.365 1 U 3.57e+005 0 e 0 43 41 >> 84 0.894 8.364 1 U 3.57e+005 0 e 0 45 41 >> 85 0.896 8.096 1 U 3.42e+005 0 e 0 45 46 >> 86 1.609 8.095 1 U 7.62e+004 0 e 0 43 46 >> 87 1.808 8.095 1 U 1.66e+006 0 e 0 44 46 >> 88 2.158 8.118 1 U 1.29e+006 0 e 0 24 27 >> 89 0.989 8.121 1 U 2.76e+005 0 e 0 26 27 >> 90 1.051 8.121 1 U 1.16e+005 0 e 0 25 27 >> 91 1.320 8.147 1 U 7.81e+005 0 e 0 8 6 >> 92 1.461 8.030 1 U 2.87e+006 0 e 0 93 91 >> 93 2.242 7.927 1 U 9.32e+005 0 e 0 54 52 >> 94 1.088 7.926 1 U 4.59e+006 0 e 0 55 52 >> 95 0.989 7.928 1 U 4.99e+005 0 e 0 56 52 >> 96 0.988 8.338 1 U 1.38e+006 0 e 0 56 57 >> 97 1.085 8.336 1 U 2.11e+005 0 e 0 55 57 >> 98 2.239 8.340 1 U 7.24e+005 0 e 0 54 57 >> 99 2.112 8.348 1 U 1.36e+006 0 e 0 74 72 >> 100 2.209 8.202 1 U 5.57e+005 0 e 0 70 68 >> 101 2.108 8.293 1 U 1.31e+006 0 e 0 74 76 >> 102 2.393 8.338 1 U 2.68e+005 0 e 0 62 57 >> 103 2.462 8.263 1 U 1.33e+005 0 e 0 90 84 >> 104 2.499 8.352 1 U 1.89e+005 0 e 0 75 72 >> 105 2.119 8.142 1 U 1.11e+005 0 e 0 61 63 >> 106 2.195 8.261 1 U 1.04e+005 0 e 0 86 84 >> 107 2.194 8.026 1 U 7.14e+003 0 e 0 86 91 >> 108 2.098 8.030 1 U 8.46e+004 0 e 0 87 91 >> 109 2.103 8.261 1 U 5.27e+003 0 e 0 87 84 >> 110 2.480 8.202 1 U 2.79e+005 0 e 0 71 68 >> 111 7.931 8.336 1 U 6.22e+005 0 e 0 52 57 >> 112 7.863 8.364 1 U 1.1e+005 0 e 0 36 41 >> 113 8.028 8.255 1 U 2.14e+006 0 e 0 91 84 >> 114 8.143 8.336 1 U 6.35e+005 0 e 0 63 57 >> 115 8.202 8.352 1 U 2.53e+005 0 e 0 68 72 >> 116 7.790 8.178 1 U 1.43e+006 0 e 0 22 19 >> 117 7.791 8.113 1 U 4.23e+006 0 e 0 29 27 >> 118 7.929 8.133 1 U 3.21e+006 0 e 0 52 50 >> 119 7.716 8.175 1 U 9.11e+005 0 e 0 15 19 >> 120 7.781 8.023 1 U 1.14e+006 0 e 0 94 91 >> 121 8.195 8.292 1 U 1.9e+006 0 e 0 76 80 >> 122 3.253 4.666 1 U 1.1e+004 0 e 0 79 77 >> 123 3.176 4.523 1 U 1.4e+005 0 e 0 17 20 >> 124 3.224 4.411 1 U 2.72e+005 0 e 0 65 64 >> 125 3.137 4.416 1 U 2.94e+005 0 e 0 66 64 >> 126 3.249 4.281 1 U 5.99e+005 0 e 0 2 1 >> 127 3.139 4.071 1 U 2.86e+005 0 e 0 66 51 >> 128 3.223 4.071 1 U 6.08e+005 0 e 0 65 51 >> 129 2.844 4.521 1 U 4.38e+004 0 e 0 21 20 >> 130 2.310 4.431 1 U 4.99e+005 0 e 0 14 9 >> 131 1.320 4.522 1 U 5.4e+005 0 e 0 8 20 >> 132 2.118 4.363 1 U 8.65e+004 0 e 0 61 47 >> 133 2.103 4.323 1 U 2.17e+005 0 e 0 87 85 >> 134 2.199 4.324 1 U 5.43e+005 0 e 0 86 85 >> 135 1.721 4.329 1 U 1.38e+005 0 e 0 96 81 >> 136 1.463 4.317 1 U 3.64e+006 0 e 0 93 92 >> 137 1.804 3.884 1 U 3.92e+005 0 e 0 44 28 >> 138 1.800 4.300 1 U 2.85e+004 0 e 0 44 42 >> 139 1.582 4.226 1 U 5.34e+004 0 e 0 39 37 >> 140 3.848 4.334 1 U 1.02e+006 0 e 0 83 81 >> 141 3.849 4.156 1 U 3.02e+005 0 e 0 83 69 >> 142 4.068 4.368 1 U 2.17e+006 0 e 0 48 47 >> 143 2.233 4.297 1 U 2.8e+005 0 e 0 54 42 >> 144 2.211 4.156 1 U 8.44e+005 0 e 0 70 69 >> 145 2.396 4.209 1 U 1.28e+005 0 e 0 62 58 >> 146 2.479 4.159 1 U 6.56e+005 0 e 0 71 69 >> 147 2.109 4.205 1 U 1.79e+006 0 e 0 74 58 >> 148 1.974 4.230 1 U 2.07e+006 0 e 0 38 37 >> 149 1.484 7.858 1 U 7.25e+004 0 e 0 40 36 >> 150 1.480 4.224 1 U 4.57e+004 0 e 0 40 37 >> 151 2.157 3.882 1 U 4.51e+005 0 e 0 24 28 >> 152 0.990 4.212 1 U 3.36e+004 0 e 0 56 58 >> 153 0.919 4.222 1 U 1.16e+004 0 e 0 34 37 >> 154 0.882 4.298 1 U 5.2e+005 0 e 0 45 42 >> 155 1.316 2.845 1 U 5.42e+004 0 e 0 8 21 >> 156 0.894 1.796 1 U 7.66e+006 0 e 0 45 44 >> 157 0.920 1.911 1 U 1.49e+006 0 e 0 34 31 >> 158 0.896 1.605 1 U 7.16e+006 0 e 0 45 43 >> 159 1.188 1.529 1 U 1.53e+006 0 e 0 33 32 >> 160 1.194 1.897 1 U 1.57e+006 0 e 0 33 31 >> 161 1.087 2.238 1 U 4.39e+005 0 e 0 55 54 >> 162 0.990 2.163 1 U 7.67e+005 0 e 0 26 24 >> 163 1.046 2.163 1 U 3.45e+005 0 e 0 25 24 >> 164 1.612 1.802 1 U 4.51e+006 0 e 0 43 44 >> 165 1.581 1.951 1 U 1.17e+006 0 e 0 39 38 >> 166 2.112 2.388 1 U 2.57e+007 0 e 0 61 62 >> 167 2.205 2.457 1 U 6.31e+007 0 e 0 86 90 >> 168 2.112 2.501 1 U 2.41e+006 0 e 0 74 75 >> 169 2.678 2.795 1 U 9.03e+006 0 e 0 5 4 >> 170 3.140 3.340 1 U 1.83e+004 0 e 0 66 78 >> 171 3.254 3.361 1 U 8.76e+006 0 e 0 79 78 >> 172 1.920 3.939 1 U 1.84e+005 0 e 0 31 30 >> 173 1.593 3.842 1 U 5.07e+004 0 e 0 39 23 >> 174 1.087 4.071 1 U 1.73e+004 0 e 0 55 51 >> 175 1.088 4.295 1 U 3.47e+004 0 e 0 55 42 >> 176 0.920 3.945 1 U 6.01e+004 0 e 0 34 30 >> 177 0.990 4.069 1 U 3.73e+004 0 e 0 56 51 >> 178 1.085 3.951 1 U 1.61e+005 0 e 0 55 53 >> 179 1.605 4.298 1 U 7.94e+004 0 e 0 43 42 >> 180 2.241 3.945 1 U 8.26e+005 0 e 0 54 53 >> 181 4.422 7.156 1 U 3.46e+006 0 e 0 64 67 >> 182 3.217 7.155 1 U 4.78e+006 0 e 0 65 67 >> 183 3.134 7.156 1 U 1.07e+006 0 e 0 66 67 >> 184 3.158 7.252 1 U 5.65e+005 0 e 0 17 18 >> 185 4.516 7.255 1 U 5.71e+004 0 e 0 16 18 >> 186 6.701 7.185 1 U 5.62e+006 0 e 0 59 60 >> 187 6.874 7.624 1 U 2.25e+006 0 e 0 88 89 >> 188 6.874 8.034 1 U 3.33e+005 0 e 0 88 91 >> 189 2.394 7.186 1 U 1.83e+005 0 e 0 62 60 >> 190 4.433 7.793 1 U 1.79e+004 0 e 0 9 22 >> 191 4.512 8.118 1 U 2.19e+005 0 e 0 16 27 >> 192 4.410 8.289 1 U 2.69e+005 0 e 0 64 76 >> 193 1.042 2.842 1 U 4.27e+004 0 e 0 25 21 >> 194 1.320 3.790 1 U 6.09e+005 0 e 0 8 10 >> 195 1.320 3.596 1 U 1.33e+006 0 e 0 8 11 >> 196 2.056 3.788 1 U 1.75e+006 0 e 0 12 10 >> 197 1.980 3.788 1 U 1.28e+004 0 e 0 13 10 >> 198 2.056 3.597 1 U 1.12e+006 0 e 0 12 11 >> 199 1.979 3.597 1 U 2.95e+005 0 e 0 13 11 >> 200 3.600 3.790 1 U 4.25e+006 0 e 0 11 10 >> 201 2.061 4.431 1 U 9.54e+004 0 e 0 12 9 >> 202 1.972 2.303 1 U 2.43e+006 0 e 0 13 14 >> 203 1.972 7.714 1 U 7.93e+004 0 e 0 13 15 >> 204 2.054 7.713 1 U 4.69e+004 0 e 0 12 15 >> 205 3.604 7.716 1 U 4.09e+004 0 e 0 11 15 >> 206 4.435 7.717 1 U 1.35e+005 0 e 0 9 15 >> 207 8.263 8.198 1 U 1.01e+006 0 e 0 84 80 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 2 H 1 H . 6000 . . 20051 1 >> >> stop_ >> >>save_ >> ; save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_