data_20001 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A novel lectin-like peptide from Odorrana grahami ; _BMRB_accession_number 20001 _BMRB_flat_file_name bmr20001.str _Entry_type original _Submission_date 2007-11-16 _Accession_date 2007-11-16 _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 Hong Jing . . 2 Lin Donghai . . 3 Lai Ren . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 homonucl_NOEs 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 "coupling constants" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-28 update BMRB 'coordinate file not annotated' 2010-06-03 update BMRB 'edit entity/assembly name' 2008-07-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'odorranalectin is a small peptide lectin with potential for drug delivery and targeting' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18584053 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Jianxu . . 2 Wu Hongbing . . 3 Hong Jing . . 4 Xu Xueqing . . 5 Yang Hailong . . 6 Wu Bingxian . . 7 Wang Yipeng . . 8 Zhu Jianhua . . 9 Lai Ren . . 10 Jiang Xinguo . . 11 Lin Donghai . . 12 Prescott Mark C. . 13 Rees Huw H. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_volume 3 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name odorranalectin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label odorranalectin $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common odorranalectin _Molecular_mass 1888.21 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence YASPKCFRYPNGVLACT loop_ _Residue_seq_code _Residue_label 1 TYR 2 ALA 3 SER 4 PRO 5 LYS 6 CYS 7 PHE 8 ARG 9 TYR 10 PRO 11 ASN 12 GLY 13 VAL 14 LEU 15 ALA 16 CYS 17 THR 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 BMRB 15302 Odorrana 100.00 17 100.00 100.00 8.56e-03 PDB 2JQW "A Novel Lectin-Like Peptide From Odorrana Grahami" 100.00 17 100.00 100.00 8.56e-03 GB ABW34702 "odorranalectin precursor [Odorrana grahami]" 100.00 61 100.00 100.00 5.73e-04 GB ADV36145 "odorranalectin-HN1 antimicrobial peptide precursor [Odorrana hainanensis]" 100.00 61 100.00 100.00 1.35e-03 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide odorranalectin 6 CYS SG odorranalectin 16 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Yunnanfu frog' 167935 Eukaryota Metazoa Odorrana grahami stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3mM odorranalectin peptide in NMR buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.112 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 600 _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_ ####################### # 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 6.0 . pH pressure 1 . atm 'ionic strength' 100 . mM 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 water H 1 protons ppm 4.7 internal direct . . . 1.0 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 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 odorranalectin _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 TYR HD1 H 7.607 0.003 1 2 1 1 TYR HD2 H 7.607 0.003 1 3 1 1 TYR HE1 H 6.934 0.004 1 4 1 1 TYR HE2 H 6.934 0.004 1 5 3 3 SER H H 8.324 0.001 1 6 3 3 SER HA H 4.706 0.002 1 7 3 3 SER HB2 H 3.896 0.002 2 8 3 3 SER HB3 H 3.847 0.003 2 9 4 4 PRO HA H 4.484 0.002 1 10 4 4 PRO HB2 H 2.282 0.004 2 11 4 4 PRO HB3 H 2.028 0.008 2 12 4 4 PRO HD2 H 3.862 0.004 2 13 4 4 PRO HD3 H 3.736 0.005 2 14 4 4 PRO HG2 H 2.037 0.005 2 15 4 4 PRO HG3 H 1.903 0.008 2 16 5 5 LYS H H 8.532 0.004 1 17 5 5 LYS HA H 4.413 0.003 1 18 5 5 LYS HB2 H 1.876 0.005 2 19 5 5 LYS HB3 H 1.788 0.007 2 20 5 5 LYS HD2 H 1.691 0.006 2 21 5 5 LYS HD3 H 1.691 0.006 2 22 5 5 LYS HE2 H 2.987 0.007 2 23 5 5 LYS HE3 H 2.987 0.007 2 24 5 5 LYS HG2 H 1.468 0.004 2 25 5 5 LYS HG3 H 1.399 0.004 2 26 6 6 CYS H H 8.312 0.005 1 27 6 6 CYS HA H 5.430 0.003 1 28 6 6 CYS HB2 H 3.065 0.006 2 29 6 6 CYS HB3 H 2.725 0.001 2 30 7 7 PHE H H 8.798 0.004 1 31 7 7 PHE HA H 4.616 0.003 1 32 7 7 PHE HB2 H 2.930 0.005 2 33 7 7 PHE HB3 H 2.930 0.005 2 34 7 7 PHE HD1 H 6.974 0.006 1 35 7 7 PHE HD2 H 6.974 0.006 1 36 7 7 PHE HE1 H 7.146 0.002 1 37 7 7 PHE HE2 H 7.146 0.002 1 38 8 8 ARG H H 8.131 0.004 1 39 8 8 ARG HA H 4.868 0.002 1 40 8 8 ARG HB2 H 1.622 0.006 2 41 8 8 ARG HB3 H 1.511 0.006 2 42 8 8 ARG HD2 H 3.111 0.004 2 43 8 8 ARG HD3 H 3.091 0.006 2 44 8 8 ARG HG2 H 1.514 0.003 2 45 8 8 ARG HG3 H 1.381 0.009 2 46 9 9 TYR H H 8.861 0.004 1 47 9 9 TYR HA H 4.671 0.004 2 48 9 9 TYR HB2 H 3.259 0.009 2 49 9 9 TYR HB3 H 3.120 0.008 2 50 9 9 TYR HD1 H 7.291 0.004 1 51 9 9 TYR HD2 H 7.291 0.004 1 52 9 9 TYR HE1 H 6.866 0.005 1 53 9 9 TYR HE2 H 6.866 0.005 1 54 10 10 PRO HA H 4.405 0.005 1 55 10 10 PRO HB2 H 2.460 0.005 2 56 10 10 PRO HB3 H 2.227 0.005 2 57 10 10 PRO HD2 H 4.048 0.003 1 58 10 10 PRO HD3 H 4.048 0.003 1 59 10 10 PRO HG2 H 2.126 0.007 2 60 10 10 PRO HG3 H 1.996 0.008 2 61 11 11 ASN H H 7.796 0.004 1 62 11 11 ASN HA H 4.586 0.002 1 63 11 11 ASN HB2 H 3.210 0.007 2 64 11 11 ASN HB3 H 2.876 0.004 2 65 11 11 ASN HD21 H 7.412 0.004 2 66 11 11 ASN HD22 H 6.563 0.004 2 67 12 12 GLY H H 8.523 0.004 1 68 12 12 GLY HA2 H 4.304 0.002 2 69 12 12 GLY HA3 H 3.626 0.001 2 70 13 13 VAL H H 7.542 0.004 1 71 13 13 VAL HA H 3.864 0.008 1 72 13 13 VAL HB H 2.146 0.005 1 73 13 13 VAL HG1 H 0.941 0.005 1 74 13 13 VAL HG2 H 0.910 0.007 1 75 14 14 LEU H H 8.413 0.004 1 76 14 14 LEU HA H 4.774 0.001 1 77 14 14 LEU HB2 H 1.707 0.007 2 78 14 14 LEU HB3 H 1.439 0.006 2 79 14 14 LEU HD1 H 0.814 0.003 1 80 14 14 LEU HD2 H 0.765 0.004 1 81 14 14 LEU HG H 1.491 0.008 1 82 15 15 ALA H H 8.929 0.004 1 83 15 15 ALA HA H 4.683 0.000 1 84 15 15 ALA HB H 1.253 0.003 1 85 16 16 CYS H H 8.689 0.005 1 86 16 16 CYS HA H 5.429 0.006 1 87 16 16 CYS HB2 H 3.027 0.008 2 88 16 16 CYS HB3 H 3.027 0.008 2 89 17 17 THR H H 8.320 0.006 1 90 17 17 THR HA H 4.314 0.003 1 91 17 17 THR HB H 4.237 0.002 1 92 17 17 THR HG2 H 1.244 0.004 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name odorranalectin _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 SER H 3 SER HA 5.4 . . 0.5 2 3JHNHA 5 LYS H 5 LYS HA 8.4 . . 0.5 3 3JHNHA 6 CYS H 6 CYS HA 8.4 . . 0.5 4 3JHNHA 7 PHE H 7 PHE HA 8.4 . . 0.5 5 3JHNHA 8 ARG H 8 ARG HA 8.4 . . 0.5 6 3JHNHA 9 TYR H 9 TYR HA 6.6 . . 0.5 7 3JHNHA 11 ASN H 11 ASN HA 6.6 . . 0.5 8 3JHNHA 13 VAL H 13 VAL HA 5.4 . . 0.5 9 3JHNHA 14 LEU H 14 LEU HA 8.4 . . 0.5 10 3JHNHA 15 ALA H 15 ALA HA 8.4 . . 0.5 11 3JHNHA 16 CYS H 16 CYS HA 9.0 . . 0.5 12 3JHNHA 17 THR H 17 THR HA 8.4 . . 0.5 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 1H 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 20001 >> _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 . >> _Spectral_peak_list.Text_data >>; >> Assignment w1 w2 Volume Data Height >> >> Y1HD#-HE# 7.603 6.938 7.72e+06 lo 109360 >> Y1HE#-HD# 6.930 7.610 6.59e+06 lo 93861 >> S3HB2-HA 3.847 4.707 2.70e+07 lo 307768 >> S3HN-HB2 8.322 3.852 2.75e+06 lo 47311 >> P4HB1-HA 2.273 4.485 1.51e+07 lo 172750 >> P4HB2-HA 2.028 4.488 4.28e+06 lo 45784 >> P4HB2-HD2 2.015 3.737 1.28e+07 lo 77096 >> P4HD1-HG1 3.852 2.041 1.67e+07 lo 216628 >> P4HD2-S3HA 3.727 4.709 1.87e+07 lo 235882 >> P4HD2-HG1 3.726 2.051 6.81e+06 lo 63203 >> P4HD2-HG2 3.729 1.907 4.70e+06 lo 37804 >> P4HG1-HD1 2.030 3.864 1.89e+07 lo 241427 >> P4HG1-HG2 2.035 1.911 5.71e+07 lo 602057 >> P4HG2-HD2 1.890 3.735 1.41e+07 lo 35653 >> P4HG2-HG1 1.886 2.031 4.48e+07 lo 424854 >> K5HB1-HA 1.865 4.413 1.84e+07 lo 107290 >> K5HB1-HB2 1.875 1.795 1.16e+08 lo 969711 >> K5HB1-HN 1.876 8.537 7.74e+06 lo 43005 >> K5HB1-C6HN 1.881 8.321 5.38e+06 lo 36793 >> K5HB2-HA 1.772 4.413 2.24e+07 lo 53684 >> K5HB2-HB1 1.780 1.874 1.14e+08 lo 952943 >> K5HB2-HN 1.787 8.537 8.34e+06 lo 43673 >> K5HE#-C6HN 3.004 8.323 2.58e+07 lo 78375 >> K5HG1-HB1 1.476 1.871 9.42e+06 lo 39061 >> K5HG2-HB1 1.392 1.874 3.81e+06 lo 49067 >> K5HG2-HD# 1.404 1.709 3.88e+07 lo 316076 >> K5HN-P4HA 8.529 4.485 2.17e+07 lo 359279 >> K5HN-P4HB1 8.529 2.281 2.74e+06 lo 35053 >> K5HN-HA 8.528 4.412 8.14e+06 lo 133090 >> K5HN-HB1 8.530 1.880 6.60e+06 lo 64406 >> K5HN-HB2 8.528 1.791 7.24e+06 lo 80532 >> K5HN-HG1 8.523 1.470 2.69e+06 lo 22653 >> K5HN-C6HN 8.525 8.313 4.21e+06 lo 49477 >> C6HA-HB2 5.431 2.725 1.75e+07 lo 177031 >> C6HA-F7HN 5.429 8.802 3.64e+07 lo 379375 >> C6HB1-R8HG1 3.069 1.518 9.96e+06 lo 89536 >> C6HB1-L14HD21 3.066 0.759 4.47e+06 lo 36540 >> C6HN-K5HA 8.309 4.410 2.83e+07 lo 307536 >> C6HN-K5HB1 8.310 1.886 5.54e+06 lo 38750 >> C6HN-K5HB2 8.316 1.795 3.63e+06 lo 27904 >> C6HN-K5HE# 8.313 2.999 5.73e+06 lo 77295 >> C6HN-K5HN 8.308 8.535 4.00e+06 lo 42901 >> C6HN-HA 8.312 5.427 2.75e+07 lo 337753 >> C6HN-HB1 8.308 3.066 94840 >> C6HN-HB2 8.305 2.724 2.89e+06 lo 36822 >> C6HN-F7HN 8.306 8.800 2.47e+06 lo 30150 >> F7HB#-HA 2.919 4.618 1.90e+07 lo 246643 >> F7HB#-HN 2.926 8.804 1.14e+07 lo 97658 >> F7HB#-R8HN 2.927 8.135 9.30e+06 lo 95873 >> F7HB#-Y9HE# 2.926 6.870 1.86e+07 lo 207272 >> F7HD#-HB# 6.974 2.936 6.67e+06 lo 52591 >> F7HD#-HE# 6.963 7.143 3.35e+07 lo 660324 >> F7HD#-Y9HA 6.975 4.671 3.39e+06 lo 38747 >> F7HD#-Y9HE# 6.975 6.874 1.06e+08 lo 1579840 >> F7HE#-HD# 7.148 6.981 4.36e+07 lo 867135 >> F7HN-C6HA 8.793 5.433 3.42e+07 lo 511514 >> F7HN-C6HB1 8.789 3.071 5.98e+06 lo 48389 >> F7HN-C6HB2 8.796 2.724 9.16e+06 lo 96933 >> F7HN-HA 8.803 4.617 5.93e+06 lo 125190 >> F7HN-HB# 8.794 2.933 1.21e+07 lo 131035 >> F7HN-Y9HE# 8.793 6.871 1.54e+06 lo 19272 >> F7HN-L14HD21 8.795 0.767 3.36e+06 lo 37154 >> F7HN-A15HB# 8.793 1.252 4.09e+06 lo 41445 >> R8HB1-HA 1.616 4.867 7.45e+06 lo 73962 >> R8HB1-HB2 1.618 1.516 1.45e+08 lo 1094646 >> R8HB1-HD2 1.622 3.095 1.19e+07 lo 61016 >> R8HB1-HG2 1.633 1.389 3.61e+07 lo 276942 >> R8HB1-HN 1.606 8.135 70041 >> R8HB2-K5HN 1.502 8.529 4.48e+06 lo 36292 >> R8HB2-HA 1.508 4.871 1.53e+07 lo 112174 >> R8HB2-HB1 1.502 1.620 1.52e+08 lo 1139248 >> R8HB2-HD2 1.506 3.081 2.44e+07 lo 129792 >> R8HB2-HN 1.508 8.137 1.10e+07 lo 103321 >> R8HB2-Y9HN 1.508 8.867 3.51e+06 lo 41346 >> R8HD1-K5HN 3.113 8.531 35947 >> R8HD1-HG2 3.113 1.384 52311 >> R8HD2-HG2 3.087 1.384 9.36e+06 lo 50271 >> R8HG1-HG2 1.514 1.391 1.98e+08 lo 832548 >> R8HG2-HA 1.367 4.867 9.55e+06 lo 56619 >> R8HG2-HD1 1.364 3.107 1.51e+07 lo 47111 >> R8HG2-HG1 1.371 1.507 1.76e+08 lo 767112 >> R8HN-F7HA 8.128 4.619 3.63e+07 lo 569476 >> R8HN-F7HB# 8.127 2.937 1.21e+07 lo 121233 >> R8HN-F7HN 8.125 8.798 4.98e+06 lo 27489 >> R8HN-HA 8.121 4.871 7.76e+06 lo 138597 >> R8HN-HB1 8.129 1.623 1.04e+07 lo 116730 >> R8HN-HG1 8.127 1.513 1.00e+07 lo 134864 >> R8HN-HG2 8.131 1.398 1.82e+06 lo 18766 >> R8HN-Y9HE# 8.127 6.872 1.78e+06 lo 22461 >> R8HN-Y9HN 8.126 8.866 3.94e+06 lo 31628 >> Y9HB1-HB2 3.268 3.131 9.56e+07 lo 979280 >> Y9HB1-HD# 3.247 7.294 4.90e+06 lo 62827 >> Y9HB1-HN 3.266 8.865 7.25e+06 lo 105100 >> Y9HB1-P10HD# 3.256 4.049 3.74e+07 lo 126525 >> Y9HB1-N11HN 3.241 7.802 5.69e+06 lo 55054 >> Y9HB2-HA 3.110 4.666 5.96e+06 lo 108904 >> Y9HB2-HB1 3.108 3.254 1.50e+08 lo 940508 >> Y9HB2-HD# 3.113 7.297 9.45e+06 lo 73276 >> Y9HB2-HN 3.115 8.865 2.15e+07 lo 174821 >> Y9HB2-P10HD# 3.111 4.049 6.30e+06 lo 71207 >> Y9HB2-N11HN 3.103 7.799 5.19e+06 lo 29683 >> Y9HB2-V13HB 3.116 2.148 4.68e+06 lo 44187 >> Y9HB2-V13HN 3.112 7.547 5.57e+06 lo 42421 >> Y9HD#-HA 7.287 4.675 5.44e+06 lo 54626 >> Y9HD#-HB1 7.288 3.258 7.78e+06 lo 94914 >> Y9HD#-HB2 7.290 3.127 1.30e+07 lo 123545 >> Y9HD#-HN 7.286 8.866 5.38e+06 lo 72624 >> Y9HD#-P10HD# 7.290 4.050 7.44e+06 lo 123474 >> Y9HD#-V13HB 7.289 2.149 5.51e+06 lo 66149 >> Y9HD#-V13HG11 7.291 0.940 5.37e+06 lo 55149 >> Y9HD#-A15HB# 7.288 1.259 4.04e+06 lo 48650 >> Y9HE#-F7HA 6.858 4.611 116465 >> Y9HE#-F7HB# 6.861 2.931 2.73e+07 lo 355025 >> Y9HE#-F7HN 6.863 8.800 3.52e+06 lo 55081 >> Y9HE#-R8HN 6.867 8.130 3.89e+06 lo 33843 >> Y9HE#-HA 6.859 4.680 86180 >> Y9HE#-A15HB# 6.858 1.256 8.50e+06 lo 136974 >> Y9HE#-T17HN 6.870 8.306 1.81e+06 lo 29811 >> Y9HN-R8HA 8.856 4.867 3.89e+07 lo 703123 >> Y9HN-R8HB1 8.856 1.624 4.01e+06 lo 33623 >> Y9HN-R8HG2 8.857 1.378 3.01e+06 lo 26941 >> Y9HN-HA 8.862 4.669 6.72e+06 lo 88052 >> Y9HN-HB1 8.857 3.257 7.43e+06 lo 91037 >> Y9HN-HB2 8.856 3.127 2.39e+07 lo 288062 >> Y9HN-HD# 8.856 7.297 4.89e+06 lo 59563 >> Y9HN-P10HD# 8.861 4.055 29805 >> Y9HN-G12HA2 8.857 3.627 3.17e+06 lo 26020 >> Y9HN-V13HB 8.858 2.143 4.27e+06 lo 31571 >> Y9HN-V13HN 8.858 7.550 2.96e+06 lo 27373 >> Y9HN-A15HB# 8.856 1.257 1.79e+06 lo 19503 >> P10HA-K5HN 4.392 8.534 48473 >> P10HA-N11HN 4.394 7.802 5.96e+06 lo 33265 >> P10HB1-HA 2.447 4.404 4.22e+07 lo 156079 >> P10HB1-HG2 2.453 1.999 7.06e+07 lo 602890 >> P10HB2-HB1 2.216 2.461 1.70e+07 lo 95716 >> P10HB2-HD# 2.224 4.049 2.41e+07 lo 259766 >> P10HB2-HG1 2.226 2.133 1.26e+08 lo 1229723 >> P10HB2-HG2 2.233 2.006 203794 >> P10HD#-Y9HA 4.043 4.669 5.15e+07 lo 694919 >> P10HD#-Y9HB1 4.042 3.261 3.19e+07 lo 332190 >> P10HD#-Y9HB2 4.044 3.133 7.07e+06 lo 77901 >> P10HD#-HB1 4.043 2.464 6.74e+06 lo 54477 >> P10HD#-HB2 4.042 2.230 2.28e+07 lo 282558 >> P10HD#-HG1 4.045 2.129 1.88e+07 lo 225435 >> P10HD#-HG2 4.045 2.002 9.38e+06 lo 85021 >> P10HD#-N11HN 4.044 7.799 3.73e+06 lo 32251 >> P10HG1-HA 2.119 4.408 2.30e+07 lo 59825 >> P10HG1-HB1 2.121 2.456 1.90e+07 lo 78944 >> P10HG1-HB2 2.118 2.226 946091 >> P10HG1-HD# 2.120 4.049 2.25e+07 lo 176666 >> P10HG1-HG2 2.132 2.007 8.76e+07 lo 426292 >> P10HG2-HA 1.989 4.408 128690 >> P10HG2-HB1 1.994 2.462 513568 >> P10HG2-HB2 1.973 2.229 3.36e+07 lo 175178 >> P10HG2-HD# 1.988 4.051 9.05e+06 lo 74953 >> P10HG2-HG1 1.981 2.127 5.14e+07 lo 334214 >> N11HB1-HA 3.223 4.583 4.04e+07 lo 156289 >> N11HB2-HA 2.884 4.587 3.18e+07 lo 164170 >> N11HD21-HB1 7.409 3.207 8.76e+06 lo 104166 >> N11HD21-HB2 7.407 2.872 7.93e+06 lo 89846 >> N11HD21-HD22 7.407 6.565 1.46e+08 lo 4041883 >> N11HD21-V13HG21 7.408 0.912 5.57e+06 lo 69744 >> N11HD22-Y9HB2 6.558 3.118 4.65e+06 lo 24668 >> N11HD22-HB1 6.558 3.209 6.09e+06 lo 66191 >> N11HD22-HB2 6.560 2.874 6.18e+06 lo 63565 >> N11HD22-HD21 6.561 7.415 1.36e+08 lo 3577070 >> N11HD22-V13HG21 6.560 0.913 4.78e+06 lo 71081 >> N11HN-Y9HB1 7.794 3.261 8.46e+06 lo 98935 >> N11HN-Y9HB2 7.796 3.124 6.72e+06 lo 62244 >> N11HN-P10HA 7.794 4.408 7.88e+06 lo 74459 >> N11HN-P10HB1 7.786 2.454 4.49e+06 lo 22420 >> N11HN-P10HD# 7.794 4.048 4.92e+06 lo 55438 >> N11HN-P10HG2 7.792 2.001 3.81e+06 lo 44964 >> N11HN-HA 7.800 4.584 7.84e+06 lo 136352 >> N11HN-HB1 7.793 3.202 2.66e+06 lo 40525 >> N11HN-HB2 7.793 2.875 1.00e+07 lo 95636 >> N11HN-HD21 7.794 7.415 2.26e+07 lo 22433 >> N11HN-HD22 7.791 6.571 2.04e+06 lo 22337 >> N11HN-G12HN 7.793 8.526 7.86e+06 lo 102990 >> N11HN-V13HG21 7.798 0.923 2.34e+06 lo 22505 >> G12HN-Y9HB1 8.515 3.255 1.57e+06 lo 20530 >> G12HN-Y9HB2 8.522 3.125 9.81e+06 lo 26114 >> G12HN-Y9HN 8.525 8.868 5.55e+06 lo 38338 >> G12HN-N11HA 8.522 4.589 1.04e+07 lo 79138 >> G12HN-N11HN 8.519 7.800 7.68e+06 lo 89413 >> G12HN-HA1 8.523 4.306 1.11e+07 lo 114140 >> G12HN-HA2 8.520 3.625 2.14e+07 lo 223880 >> G12HN-V13HN 8.521 7.546 1.14e+07 lo 160768 >> V13HA-HB 3.845 2.155 2.14e+06 lo 38555 >> V13HA-HG21 3.857 0.917 2.91e+07 lo 230646 >> V13HA-HN 3.854 7.547 9.04e+06 lo 93740 >> V13HA-L14HN 3.857 8.418 4.76e+07 lo 694467 >> V13HB-Y9HB1 2.139 3.248 8.71e+06 lo 44822 >> V13HB-Y9HB2 2.142 3.120 3.10e+07 lo 101830 >> V13HB-Y9HD# 2.137 7.295 2.59e+06 lo 36973 >> V13HB-HG11 2.142 0.932 4.31e+07 lo 162923 >> V13HB-HN 2.142 7.548 1.95e+07 lo 173408 >> V13HG11-Y9HD# 0.935 7.294 3.77e+06 lo 38448 >> V13HG11-L14HN 0.937 8.417 6.49e+06 lo 108600 >> V13HG21-Y9HE# 0.897 6.862 3.01e+06 lo 32126 >> V13HG21-N11HD21 0.904 7.420 4.01e+06 lo 60921 >> V13HG21-N11HD22 0.905 6.568 5.96e+06 lo 63789 >> V13HG21-HA 0.903 3.870 1.55e+07 lo 261193 >> V13HG21-HB 0.920 2.149 3.12e+07 lo 238539 >> V13HG21-HN 0.904 7.546 1.25e+07 lo 205554 >> V13HG21-L14HN 0.900 8.416 2.78e+06 lo 54786 >> V13HN-Y9HB1 7.537 3.265 2.48e+06 lo 29488 >> V13HN-Y9HB2 7.537 3.124 6.99e+06 lo 80393 >> V13HN-Y9HN 7.537 8.865 3.00e+06 lo 39261 >> V13HN-G12HA1 7.539 4.302 6.59e+06 lo 59687 >> V13HN-G12HA2 7.540 3.624 5.92e+06 lo 49230 >> V13HN-G12HN 7.538 8.527 9.28e+06 lo 174855 >> V13HN-HA 7.539 3.870 9.49e+06 lo 134548 >> V13HN-HB 7.539 2.149 2.02e+07 lo 296776 >> V13HN-HG21 7.539 0.912 1.50e+07 lo 267422 >> V13HN-L14HN 7.537 8.416 2.59e+06 lo 34495 >> L14HB1-HB2 1.715 1.433 1.05e+08 lo 559296 >> L14HB1-HD11 1.706 0.816 8.87e+06 lo 55905 >> L14HB1-HD21 1.708 0.762 1.11e+07 lo 33388 >> L14HB1-HN 1.695 8.416 1.57e+07 lo 94825 >> L14HB2-HB1 1.442 1.694 4.70e+07 lo 356290 >> L14HB2-HN 1.437 8.417 1.99e+07 lo 83823 >> L14HD11-HB1 0.805 1.706 8.69e+06 lo 118464 >> L14HD21-C6HB2 0.758 2.726 7.32e+06 lo 95633 >> L14HD21-A15HN 0.758 8.931 2.55e+06 lo 37491 >> L14HG-HD11 1.496 0.818 1.01e+07 lo 134177 >> L14HG-HD21 1.504 0.764 2.13e+07 lo 127686 >> L14HN-V13HA 8.410 3.868 4.69e+07 lo 955049 >> L14HN-V13HB 8.413 2.143 3.64e+06 lo 37993 >> L14HN-V13HG11 8.410 0.942 1.12e+07 lo 143830 >> L14HN-HB1 8.410 1.708 1.34e+07 lo 181209 >> L14HN-HB2 8.410 1.431 1.48e+07 lo 180736 >> L14HN-HD21 8.404 0.772 1.60e+06 lo 24941 >> L14HN-A15HN 8.408 8.936 3.65e+06 lo 28238 >> A15HB#-F7HB# 1.249 2.928 6.36e+06 lo 62187 >> A15HB#-Y9HD# 1.248 7.293 3.23e+06 lo 42209 >> A15HB#-Y9HE# 1.249 6.867 6.01e+06 lo 91382 >> A15HB#-V13HG11 1.251 0.946 9.64e+06 lo 82851 >> A15HB#-HA 1.253 4.683 1.65e+07 lo 303093 >> A15HB#-HN 1.249 8.933 9.04e+06 lo 168181 >> A15HB#-T17HN 1.256 8.330 2.75e+06 lo 50894 >> A15HN-F7HN 8.924 8.802 6.31e+06 lo 103034 >> A15HN-R8HA 8.924 4.871 4.45e+06 lo 53489 >> A15HN-Y9HN 8.923 8.861 3.11e+06 lo 56661 >> A15HN-V13HG11 8.924 0.940 2.33e+06 lo 19149 >> A15HN-L14HA 8.930 4.775 4.47e+07 lo 765310 >> A15HN-L14HB1 8.926 1.712 2.65e+06 lo 27227 >> A15HN-L14HD21 8.924 0.764 5.18e+06 lo 58985 >> A15HN-L14HG 8.929 1.483 25131 >> A15HN-HA 8.933 4.683 6.25e+06 lo 88465 >> A15HN-HB# 8.927 1.255 1.21e+07 lo 183233 >> C16HA-T17HN 5.420 8.321 2.97e+07 lo 310780 >> C16HN-A15HA 8.685 4.683 2.21e+07 lo 260467 >> C16HN-A15HB# 8.691 1.252 5.49e+06 lo 45851 >> C16HN-HA 8.679 5.429 4.52e+06 lo 69350 >> C16HN-HB# 8.686 3.035 1.58e+07 lo 57803 >> T17HN-HA 8.314 4.317 5.10e+06 lo 39096 >> T17HN-HB 8.323 4.234 6.48e+06 lo 87829 >> T17HN-HG21 8.317 1.251 3.17e+06 lo 30944 >>; >> >> 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 1H . 8000 . . 20001 1 >> >> stop_ >> >>save_ >> ; save_