data_20103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural studies of antimicrobial peptide XT-7 and its Lysine4 analogue ; _BMRB_accession_number 20103 _BMRB_flat_file_name bmr20103.str _Entry_type new _Submission_date 2009-09-24 _Accession_date 2009-09-24 _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 Conlon Michael J. . 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" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-17 update BMRB 'PDBj annotated the coordinate file' 2010-06-22 update BMRB 'Complete natural source information' 2010-02-25 original author 'Original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20104 XT-7 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Development of potent anti-infective agents from Silurana tropicalis: Conformational analysis of the amphipathic, alpha-helical antimicrobial peptide XT-7 and its non-haemolytic analogue [G4K]XT-7 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20116461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Subasinghage Anusha P. . 2 Conlon Michael J. . 3 Hewage Chandralal M. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1804 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1020 _Page_last 1028 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name [Lysine4]XT-7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label [Lysine4]XT-7 $Lysine4_XT-7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Lysine4_XT-7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common [Lysine4]XT-7 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence GLLKPLLKIAAKVGSNLL loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 LEU 4 LYS 5 PRO 6 LEU 7 LEU 8 LYS 9 ILE 10 ALA 11 ALA 12 LYS 13 VAL 14 GLY 15 SER 16 ASN 17 LEU 18 LEU 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 $Lysine4_XT-7 'western clawed frog' 8364 Eukaryota Metazoa Silurana tropicalis 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 $Lysine4_XT-7 'recombinant technology' . . . . . 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 $Lysine4_XT-7 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' 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 'structure solution' 'chemical shift calculation' 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_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_1D_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1D _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 protons ppm 0.00 internal direct . . . 1.00 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-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 [Lysine4]XT-7 _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 2 2 LEU H H 8.348 0.003 1 2 2 2 LEU HA H 4.424 0.002 1 3 2 2 LEU HB2 H 1.636 0.002 2 4 2 2 LEU HB3 H 1.636 0.002 2 5 3 3 LEU H H 7.845 0.003 1 6 3 3 LEU HA H 4.468 0.001 1 7 3 3 LEU HB2 H 1.697 0.003 2 8 3 3 LEU HB3 H 1.697 0.003 2 9 3 3 LEU HD1 H 0.987 0.003 . 10 3 3 LEU HD2 H 0.939 0.000 . 11 3 3 LEU HG H 1.638 0.000 1 12 4 4 LYS H H 8.074 0.001 1 13 4 4 LYS HA H 4.360 0.000 1 14 4 4 LYS HB2 H 1.891 0.000 2 15 4 4 LYS HB3 H 1.891 0.000 2 16 4 4 LYS HG2 H 1.607 0.000 2 17 4 4 LYS HG3 H 1.607 0.000 2 18 5 5 PRO HA H 4.366 0.002 1 19 5 5 PRO HB2 H 2.340 0.001 2 20 5 5 PRO HB3 H 2.106 0.003 2 21 5 5 PRO HD2 H 3.730 0.003 2 22 5 5 PRO HD3 H 3.684 0.003 2 23 5 5 PRO HG2 H 2.033 0.001 2 24 5 5 PRO HG3 H 1.899 0.002 2 25 6 6 LEU H H 7.462 0.002 1 26 6 6 LEU HA H 4.234 0.003 1 27 6 6 LEU HB2 H 1.791 0.000 2 28 6 6 LEU HB3 H 1.719 0.002 2 29 6 6 LEU HD1 H 0.993 0.000 . 30 6 6 LEU HD2 H 0.921 0.001 . 31 7 7 LEU H H 7.815 0.001 1 32 7 7 LEU HA H 4.141 0.002 1 33 7 7 LEU HB2 H 1.848 0.000 2 34 7 7 LEU HB3 H 1.775 0.000 2 35 7 7 LEU HD1 H 0.965 0.001 . 36 7 7 LEU HD2 H 0.902 0.001 . 37 7 7 LEU HG H 1.628 0.001 1 38 8 8 LYS H H 7.725 0.002 1 39 8 8 LYS HA H 4.110 0.003 1 40 8 8 LYS HB2 H 1.947 0.002 2 41 8 8 LYS HB3 H 1.720 0.003 2 42 8 8 LYS HD2 H 1.613 0.000 2 43 8 8 LYS HD3 H 1.613 0.000 2 44 8 8 LYS HG2 H 1.488 0.003 2 45 8 8 LYS HG3 H 1.488 0.003 2 46 9 9 ILE H H 7.661 0.002 1 47 9 9 ILE HA H 3.877 0.003 1 48 9 9 ILE HB H 2.019 0.002 1 49 9 9 ILE HD1 H 0.895 0.002 . 50 9 9 ILE HG12 H 1.191 0.001 . 51 9 9 ILE HG13 H 1.191 0.001 . 52 9 9 ILE HG2 H 0.955 0.001 . 53 10 10 ALA H H 8.362 0.002 1 54 10 10 ALA HA H 4.079 0.003 1 55 10 10 ALA HB H 1.494 0.003 . 56 11 11 ALA H H 8.078 0.001 1 57 11 11 ALA HA H 4.193 0.002 1 58 11 11 ALA HB H 1.524 0.003 . 59 12 12 LYS H H 7.840 0.001 1 60 12 12 LYS HA H 4.244 0.006 1 61 12 12 LYS HB2 H 2.083 0.002 2 62 12 12 LYS HB3 H 2.026 0.001 2 63 12 12 LYS HG2 H 1.522 0.000 2 64 12 12 LYS HG3 H 1.522 0.000 2 65 13 13 VAL H H 8.387 0.001 1 66 13 13 VAL HA H 3.915 0.003 1 67 13 13 VAL HB H 2.201 0.001 1 68 13 13 VAL HG1 H 1.055 0.001 . 69 13 13 VAL HG2 H 0.984 0.001 . 70 14 14 GLY H H 8.444 0.002 1 71 14 14 GLY HA2 H 3.974 0.004 2 72 14 14 GLY HA3 H 3.931 0.002 2 73 15 15 SER H H 8.026 0.002 1 74 15 15 SER HA H 4.357 0.002 1 75 15 15 SER HB2 H 4.006 0.001 2 76 15 15 SER HB3 H 4.006 0.001 2 77 16 16 ASN H H 8.147 0.001 1 78 16 16 ASN HA H 4.691 0.000 1 79 16 16 ASN HB2 H 2.892 0.001 2 80 16 16 ASN HB3 H 2.892 0.001 2 81 16 16 ASN HD21 H 7.464 0.001 2 82 16 16 ASN HD22 H 6.790 0.000 2 83 17 17 LEU H H 8.028 0.001 1 84 17 17 LEU HA H 4.310 0.004 1 85 17 17 LEU HB2 H 1.779 0.000 2 86 17 17 LEU HB3 H 1.779 0.000 2 87 17 17 LEU HD1 H 0.953 0.000 . 88 17 17 LEU HD2 H 0.903 0.001 . 89 17 17 LEU HG H 1.647 0.000 1 90 18 18 LEU H H 7.793 0.002 1 91 18 18 LEU HA H 4.333 0.000 1 92 18 18 LEU HB2 H 1.779 0.000 2 93 18 18 LEU HB3 H 1.779 0.000 2 94 18 18 LEU HD1 H 0.951 0.000 . 95 18 18 LEU HD2 H 0.901 0.000 . 96 18 18 LEU HG H 1.637 0.000 1 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 20103 >> _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 2 >> _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 3.933 8.442 1 U 4.47e+005 0 e 0 64 62 >> 2 4.357 8.030 1 U 2.46e+004 0 e 0 66 65 >> 3 4.310 8.027 1 U 3.22e+005 0 e 0 74 73 >> 4 4.360 8.074 1 U 1.07e+005 0 e 0 11 10 >> 5 4.192 8.078 1 U 1.18e+005 0 e 0 50 49 >> 6 4.333 7.794 1 U 8.61e+005 0 e 0 80 79 >> 7 4.241 7.840 1 U 1.33e+005 0 e 0 53 52 >> 8 3.978 8.444 1 U 7.03e+005 0 e 0 63 62 >> 9 3.915 8.389 1 U 1.64e+005 0 e 0 58 57 >> 10 3.875 7.660 1 U 7.63e+005 0 e 0 41 40 >> 11 4.109 7.728 1 U 5.06e+005 0 e 0 35 34 >> 12 4.139 7.817 1 U 1.56e+005 0 e 0 28 27 >> 13 4.005 8.025 1 U 5.99e+005 0 e 0 67 65 >> 14 4.427 8.346 1 U 1.52e+005 0 e 0 2 1 >> 15 4.077 8.362 1 U 2.65e+005 0 e 0 47 46 >> 16 4.237 7.457 1 U 6.78e+005 0 e 0 22 21 >> 17 4.236 7.816 1 U 1.17e+005 0 e 0 22 27 >> 18 4.356 8.149 1 U 1.38e+005 0 e 0 66 68 >> 19 4.194 7.841 1 U 8.31e+004 0 e 0 50 52 >> 20 4.367 7.462 1 U 1.56e+005 0 e 0 14 21 >> 21 4.367 7.724 1 U 3.78e+004 0 e 0 14 34 >> 22 4.236 7.661 1 U 3.42e+005 0 e 0 22 40 >> 23 4.229 7.723 1 U 4.16e+004 0 e 0 22 34 >> 24 4.109 7.661 1 U 2.55e+005 0 e 0 35 40 >> 25 4.080 8.077 1 U 3.1e+005 0 e 0 47 49 >> 26 4.087 7.840 1 U 4.22e+004 0 e 0 47 52 >> 27 3.920 8.147 1 U 5.52e+004 0 e 0 58 68 >> 28 3.878 8.078 1 U 2.07e+004 0 e 0 41 49 >> 29 4.007 8.147 1 U 3.62e+005 0 e 0 67 68 >> 30 4.076 8.442 1 U 2.59e+004 0 e 0 47 62 >> 31 4.240 8.385 1 U 1.26e+005 0 e 0 53 57 >> 32 4.239 8.446 1 U 1.21e+003 0 e 0 53 62 >> 33 4.190 8.445 1 U 1.94e+005 0 e 0 50 62 >> 34 4.140 8.362 1 U 1.03e+005 0 e 0 28 46 >> 35 3.872 8.357 1 U 5.93e+004 0 e 0 41 46 >> 36 4.469 8.074 1 U 1.35e+006 0 e 0 5 10 >> 37 4.422 7.847 1 U 5.32e+006 0 e 0 2 4 >> 38 4.239 8.024 1 U 1.32e+004 0 e 0 53 65 >> 39 4.197 8.030 1 U 5.21e+004 0 e 0 50 65 >> 40 7.462 7.814 1 U 4.25e+006 0 e 0 21 27 >> 41 7.461 7.726 1 U 6.52e+004 0 e 0 21 34 >> 42 7.665 8.080 1 U 4.16e+004 0 e 0 40 49 >> 43 7.665 7.729 1 U 1.62e+006 0 e 0 40 34 >> 44 7.796 8.030 1 U 4.52e+005 0 e 0 79 73 >> 45 7.839 8.076 1 U 1.47e+006 0 e 0 4 10 >> 46 8.022 8.148 1 U 4.32e+006 0 e 0 65 68 >> 47 8.027 8.446 1 U 4.65e+005 0 e 0 65 62 >> 48 8.028 8.389 1 U 3.2e+004 0 e 0 65 57 >> 49 7.839 8.388 1 U 1.59e+006 0 e 0 52 57 >> 50 7.839 8.446 1 U 9.64e+004 0 e 0 52 62 >> 51 7.839 8.362 1 U 9.58e+004 0 e 0 52 46 >> 52 8.075 8.361 1 U 1.42e+006 0 e 0 49 46 >> 53 7.661 8.362 1 U 1.75e+006 0 e 0 40 46 >> 54 7.722 8.362 1 U 1.52e+005 0 e 0 34 46 >> 55 7.842 8.347 1 U 9.58e+004 0 e 0 4 1 >> 56 8.387 8.445 1 U 1.06e+006 0 e 0 57 62 >> 57 7.721 7.816 1 U 1.51e+005 0 e 0 34 27 >> 58 8.077 8.389 1 U 3.68e+004 0 e 0 49 57 >> 59 8.144 8.443 1 U 5.05e+003 0 e 0 68 62 >> 60 7.791 8.148 1 U 3.03e+004 0 e 0 79 68 >> 61 2.893 8.149 1 U 2.6e+006 0 e 0 72 68 >> 62 2.892 8.028 1 U 1.93e+005 0 e 0 72 73 >> 63 2.893 7.465 1 U 3.04e+004 0 e 0 72 70 >> 64 2.893 6.790 1 U 4.5e+004 0 e 0 72 71 >> 65 3.729 8.074 1 U 6.18e+004 0 e 0 17 10 >> 66 3.681 8.074 1 U 3.81e+005 0 e 0 18 10 >> 67 3.930 8.025 1 U 3.29e+005 0 e 0 64 65 >> 68 3.971 8.027 1 U 8.43e+005 0 e 0 63 65 >> 69 3.726 7.462 1 U 5.61e+004 0 e 0 17 21 >> 70 3.679 7.463 1 U 2.4e+005 0 e 0 18 21 >> 71 1.721 7.464 1 U 3.14e+005 0 e 0 24 21 >> 72 1.791 7.463 1 U 2.01e+005 0 e 0 23 21 >> 73 0.993 7.464 1 U 7.31e+004 0 e 0 25 21 >> 74 0.920 7.462 1 U 6.33e+004 0 e 0 26 21 >> 75 0.965 7.816 1 U 1.04e+005 0 e 0 32 27 >> 76 0.904 7.816 1 U 2.23e+005 0 e 0 33 27 >> 77 0.963 7.725 1 U 1.19e+004 0 e 0 32 34 >> 78 0.901 7.727 1 U 1.14e+004 0 e 0 33 34 >> 79 0.990 7.846 1 U 3.68e+005 0 e 0 8 4 >> 80 0.938 7.846 1 U 2.5e+004 0 e 0 9 4 >> 81 0.951 7.793 1 U 2.09e+005 0 e 0 83 79 >> 82 0.901 7.794 1 U 1.35e+004 0 e 0 84 79 >> 83 0.955 7.661 1 U 3.75e+005 0 e 0 45 40 >> 84 0.893 7.661 1 U 2.28e+005 0 e 0 43 40 >> 85 0.956 8.362 1 U 8.3e+005 0 e 0 45 46 >> 86 0.898 8.362 1 U 6.17e+004 0 e 0 43 46 >> 87 0.953 8.027 1 U 3.73e+005 0 e 0 77 73 >> 88 0.904 8.029 1 U 7.63e+004 0 e 0 78 73 >> 89 0.986 8.387 1 U 2.24e+005 0 e 0 61 57 >> 90 1.055 8.387 1 U 1.81e+005 0 e 0 60 57 >> 91 1.054 8.442 1 U 7.4e+004 0 e 0 60 62 >> 92 0.985 8.443 1 U 2.66e+005 0 e 0 61 62 >> 93 0.984 8.076 1 U 9.59e+004 0 e 0 8 10 >> 94 1.493 8.362 1 U 1.28e+006 0 e 0 48 46 >> 95 1.522 8.077 1 U 7.65e+005 0 e 0 51 49 >> 96 1.490 8.078 1 U 2.12e+005 0 e 0 48 49 >> 97 2.201 8.388 1 U 8.07e+005 0 e 0 59 57 >> 98 2.202 8.444 1 U 5.43e+005 0 e 0 59 62 >> 99 2.019 7.661 1 U 6.3e+005 0 e 0 42 40 >> 100 1.949 7.725 1 U 1.62e+006 0 e 0 36 34 >> 101 1.724 7.724 1 U 2.25e+005 0 e 0 37 34 >> 102 1.613 7.724 1 U 6.56e+005 0 e 0 38 34 >> 103 1.485 7.724 1 U 1.34e+005 0 e 0 39 34 >> 104 1.490 7.661 1 U 1.78e+005 0 e 0 39 40 >> 105 1.718 7.659 1 U 1.13e+006 0 e 0 37 40 >> 106 1.948 7.660 1 U 7.9e+005 0 e 0 36 40 >> 107 2.020 8.362 1 U 5.02e+005 0 e 0 42 46 >> 108 2.082 7.843 1 U 1.18e+006 0 e 0 54 52 >> 109 0.939 8.075 1 U 4.19e+004 0 e 0 9 10 >> 110 2.083 8.386 1 U 2.29e+004 0 e 0 54 57 >> 111 2.027 7.842 1 U 2.69e+006 0 e 0 55 52 >> 112 1.848 7.816 1 U 8.59e+005 0 e 0 29 27 >> 113 1.775 7.814 1 U 3.78e+005 0 e 0 30 27 >> 114 1.629 7.815 1 U 1.11e+005 0 e 0 31 27 >> 115 1.848 7.724 1 U 2.13e+005 0 e 0 29 34 >> 116 1.695 7.846 1 U 1.88e+006 0 e 0 7 4 >> 117 1.638 7.847 1 U 1.23e+006 0 e 0 6 4 >> 118 1.637 7.790 1 U 9.86e+004 0 e 0 81 79 >> 119 1.779 7.793 1 U 4.77e+005 0 e 0 82 79 >> 120 1.522 7.841 1 U 7.82e+005 0 e 0 56 52 >> 121 1.891 8.072 1 U 1.16e+006 0 e 0 12 10 >> 122 1.633 8.353 1 U 6.51e+005 0 e 0 3 1 >> 123 1.779 8.025 1 U 2.68e+006 0 e 0 76 73 >> 124 1.607 8.074 1 U 1.34e+006 0 e 0 13 10 >> 125 1.694 8.075 1 U 1.4e+005 0 e 0 7 10 >> 126 0.922 4.235 1 U 1.5e+005 0 e 0 26 22 >> 127 0.993 4.237 1 U 3.19e+003 0 e 0 25 22 >> 128 0.965 4.139 1 U 4.18e+005 0 e 0 32 28 >> 129 0.901 4.144 1 U 2.56e+005 0 e 0 33 28 >> 130 1.056 4.076 1 U 3.16e+005 0 e 0 60 47 >> 131 0.956 4.079 1 U 9.39e+004 0 e 0 45 47 >> 132 0.901 4.315 1 U 1.1e+005 0 e 0 78 74 >> 133 0.894 3.881 1 U 4.71e+004 0 e 0 43 41 >> 134 0.954 3.872 1 U 1.48e+006 0 e 0 45 41 >> 135 1.056 3.921 1 U 3.67e+006 0 e 0 60 58 >> 136 0.984 3.914 1 U 4.69e+006 0 e 0 61 58 >> 137 1.498 4.079 1 U 3.33e+006 0 e 0 48 47 >> 138 1.495 4.144 1 U 3.81e+005 0 e 0 48 28 >> 139 2.019 3.877 1 U 1.99e+005 0 e 0 42 41 >> 140 2.017 4.229 1 U 3.84e+005 0 e 0 42 22 >> 141 2.200 3.913 1 U 3.57e+004 0 e 0 59 58 >> 142 2.201 4.077 1 U 1.37e+005 0 e 0 59 47 >> 143 2.086 4.251 1 U 6.26e+004 0 e 0 54 53 >> 144 2.025 4.255 1 U 8.87e+004 0 e 0 55 53 >> 145 2.080 3.881 1 U 3.4e+005 0 e 0 54 41 >> 146 4.140 7.730 1 U 4.54e+005 0 e 0 28 34 >> 147 3.729 4.362 1 U 2.96e+004 0 e 0 17 14 >> 148 2.892 3.911 1 U 7.28e+004 0 e 0 72 58 >> 149 2.890 4.691 1 U 2.72e+004 0 e 0 72 69 >> 150 2.106 3.683 1 U 8.39e+005 0 e 0 16 18 >> 151 2.111 3.735 1 U 3.14e+006 0 e 0 16 17 >> 152 2.034 3.734 1 U 3.82e+005 0 e 0 19 17 >> 153 2.034 3.686 1 U 6.64e+005 0 e 0 19 18 >> 154 1.897 3.730 1 U 8e+005 0 e 0 20 17 >> 155 1.896 3.684 1 U 2e+006 0 e 0 20 18 >> 156 1.528 4.194 1 U 1.96e+006 0 e 0 51 50 >> 157 1.523 4.106 1 U 4.42e+005 0 e 0 51 35 >> 158 1.716 4.233 1 U 3.31e+005 0 e 0 24 22 >> 159 1.701 4.468 1 U 2.27e+005 0 e 0 7 5 >> 160 1.638 4.424 1 U 2.7e+005 0 e 0 3 2 >> 161 1.627 4.140 1 U 9.33e+005 0 e 0 31 28 >> 162 1.192 3.880 1 U 6.2e+005 0 e 0 44 41 >> 163 1.190 2.017 1 U 8.42e+005 0 e 0 44 42 >> 164 0.893 2.021 1 U 2.11e+005 0 e 0 43 42 >> 165 0.956 2.023 1 U 1.29e+006 0 e 0 45 42 >> 166 1.902 2.103 1 U 4.5e+005 0 e 0 20 16 >> 167 3.914 8.442 1 U 9.62e+004 0 e 0 58 62 >> 168 4.306 7.795 1 U 7.44e+004 0 e 0 74 79 >> 169 2.104 7.462 1 U 2.23e+005 0 e 0 16 21 >> 170 2.031 7.462 1 U 8.54e+004 0 e 0 19 21 >> 171 1.897 7.462 1 U 4.97e+004 0 e 0 20 21 >> 172 4.237 8.365 1 U 8.28e+004 0 e 0 22 46 >> 173 3.877 7.841 1 U 1.12e+005 0 e 0 41 52 >> 174 4.366 7.813 1 U 2.78e+005 0 e 0 14 27 >> 175 1.647 8.027 1 U 1.9e+006 0 e 0 75 73 >> 176 1.190 7.660 1 U 1.16e+006 0 e 0 44 40 >> 177 1.901 2.343 1 U 7.09e+006 0 e 0 20 15 >> 178 4.468 7.845 1 U 1.11e+006 0 e 0 5 4 >> 179 4.078 8.387 1 U 1.5e+005 0 e 0 47 57 >> 180 1.949 4.115 1 U 3.51e+005 0 e 0 36 35 >> >>; >> >> 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 . . 20103 1 >> >> stop_ >> >>save_ >> ; save_