data_30226 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE OF THE ALPHA-CONOTOXIN GID MUTANT V13Y ; _BMRB_accession_number 30226 _BMRB_flat_file_name bmr30226.str _Entry_type original _Submission_date 2017-01-06 _Accession_date 2017-01-06 _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 Hussein A. . . 2 Leffler A. E. . 3 Kuryatov A. . . 4 Zebroski H. A. . 5 Powell S. R. . 6 Filipenko P. . . 7 Gorson J. . . 8 Heizmann A. . . 9 Lyskov S. . . 10 Nicke A. . . 11 Lindstrom J. . . 12 Rudy B. . . 13 Bonneau R. . . 14 Holford M. . . 15 Poget S. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-30 update BMRB 'update entry citation' 2017-08-31 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30225 'NMR SOLUTION STRUCTURE OF ALPHA-CONOTOXIN GID MUTANT A10V' stop_ _Original_release_date 2017-02-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28874590 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leffler Abba E. . 2 Kuryatov Alexander . . 3 Zebroski Henry A. . 4 Powell Susan R. . 5 Filipenko Petr . . 6 Hussein Adel K. . 7 Gorson Juliette . . 8 Heizmann Anna . . 9 Lyskov Sergey . . 10 Tsien Richard W. . 11 Poget Sebastien F. . 12 Nicke Annette . . 13 Lindstrom Jon . . 14 Rudy Bernardo . . 15 Bonneau Richard . . 16 Holford Mande . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 114 _Journal_issue 38 _Journal_ISSN 1091-6490 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E8100 _Page_last E8109 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin GID' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alpha-conotoxin GID' _Molecular_mass 2213.479 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; IRDECCSNPACRYNNPHVC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ILE 2 2 ARG 3 3 ASP 4 4 GLU 5 5 CYS 6 6 CYS 7 7 SER 8 8 ASN 9 9 PRO 10 10 ALA 11 11 CYS 12 12 ARG 13 13 TYR 14 14 ASN 15 15 ASN 16 16 HYP 17 17 HIS 18 18 VAL 19 19 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? 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_1 'Geography cone' 6491 Eukaryota Metazoa Conus geographus 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM design 8, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM none H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.5 mM design 8, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM none D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYPLUS _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 0 . mM pH 3 . pH pressure 1 . atm temperature 280 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 3 . pH pressure 1 . atm temperature 280 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 stop_ save_ save_chem_shift_reference_2 _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 carbons' ppm 0.000 internal direct . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_2 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ILE HA H 3.819 0.003 1 2 1 1 ILE HB H 1.922 0.003 1 3 1 1 ILE HG12 H 1.174 0.003 2 4 1 1 ILE HG13 H 1.444 0.007 2 5 1 1 ILE HG2 H 0.943 0.007 1 6 1 1 ILE HD1 H 0.877 0.002 1 7 1 1 ILE CA C 60.236 . 1 8 1 1 ILE CB C 39.143 . 1 9 1 1 ILE CG1 C 26.731 0.003 1 10 2 2 ARG H H 8.742 0.001 1 11 2 2 ARG HA H 4.303 0.003 1 12 2 2 ARG HB2 H 1.747 0.007 2 13 2 2 ARG HB3 H 1.583 0.012 2 14 2 2 ARG HD2 H 3.142 0.0 1 15 2 2 ARG HE H 7.218 0.0 1 16 2 2 ARG CA C 56.262 . 1 17 2 2 ARG CB C 27.131 0.004 1 18 3 3 ASP H H 8.712 0.002 1 19 3 3 ASP HA H 4.543 0.003 1 20 3 3 ASP HB2 H 2.848 0.005 2 21 3 3 ASP HB3 H 2.786 0.005 2 22 3 3 ASP CA C 53.433 . 1 23 3 3 ASP CB C 38.749 . 1 24 4 4 GLU H H 8.851 0.002 1 25 4 4 GLU HA H 4.180 0.004 1 26 4 4 GLU HB2 H 2.124 0.005 2 27 4 4 GLU HB3 H 2.006 0.005 2 28 4 4 GLU HG2 H 2.438 0.004 1 29 4 4 GLU CA C 57.466 . 1 30 4 4 GLU CB C 27.792 0.003 1 31 4 4 GLU CG C 32.971 . 1 32 5 5 CYS H H 8.497 0.005 1 33 5 5 CYS HA H 4.435 0.003 1 34 5 5 CYS HB2 H 3.195 0.004 2 35 5 5 CYS HB3 H 2.769 0.008 2 36 5 5 CYS CA C 58.193 . 1 37 6 6 CYS H H 8.135 0.001 1 38 6 6 CYS HA H 4.307 0.002 1 39 6 6 CYS HB2 H 3.181 0.005 2 40 6 6 CYS HB3 H 2.855 0.005 2 41 6 6 CYS CA C 56.256 . 1 42 7 7 SER H H 7.836 0.004 1 43 7 7 SER HA H 4.458 0.002 1 44 7 7 SER HB2 H 3.964 0.002 2 45 7 7 SER HB3 H 3.912 0.01 2 46 7 7 SER CA C 58.710 . 1 47 7 7 SER CB C 63.615 0.002 1 48 8 8 ASN H H 7.858 0.007 1 49 8 8 ASN HA H 5.264 0.003 1 50 8 8 ASN HB2 H 3.147 0.004 2 51 8 8 ASN HB3 H 2.808 0.007 2 52 8 8 ASN HD21 H 7.869 0.003 1 53 8 8 ASN HD22 H 7.166 0.01 1 54 8 8 ASN CA C 49.909 . 1 55 8 8 ASN CB C 40.726 0.013 1 56 9 9 PRO HA H 4.078 0.002 1 57 9 9 PRO HB2 H 2.362 0.002 2 58 9 9 PRO HB3 H 2.001 0.003 2 59 9 9 PRO HG2 H 2.135 0.003 1 60 9 9 PRO HD2 H 4.027 0.005 2 61 9 9 PRO HD3 H 3.904 0.006 2 62 9 9 PRO CA C 65.730 . 1 63 9 9 PRO CB C 32.221 0.008 1 64 9 9 PRO CD C 51.085 0.003 1 65 10 10 ALA H H 7.811 0.003 1 66 10 10 ALA HA H 4.196 0.002 1 67 10 10 ALA HB H 1.362 0.002 1 68 10 10 ALA CA C 54.332 . 1 69 10 10 ALA CB C 18.213 . 1 70 11 11 CYS H H 7.922 0.003 1 71 11 11 CYS HA H 4.279 0.004 1 72 11 11 CYS HB2 H 3.310 0.003 2 73 11 11 CYS HB3 H 4.005 0.005 2 74 12 12 ARG H H 8.421 0.003 1 75 12 12 ARG HA H 3.860 0.002 1 76 12 12 ARG HB2 H 1.868 0.011 2 77 12 12 ARG HB3 H 1.674 0.003 2 78 12 12 ARG HG2 H 1.525 0.009 2 79 12 12 ARG HG3 H 1.395 0.005 2 80 12 12 ARG HD2 H 3.146 0.002 2 81 12 12 ARG HD3 H 2.653 0.0 2 82 12 12 ARG HE H 7.249 0.005 1 83 12 12 ARG CB C 30.683 0.007 1 84 13 13 TYR H H 7.919 0.004 1 85 13 13 TYR HA H 4.248 0.003 1 86 13 13 TYR HB2 H 3.043 0.001 2 87 13 13 TYR HB3 H 3.052 0.003 2 88 13 13 TYR HD1 H 7.084 0.002 1 89 13 13 TYR HD2 H 7.084 0.002 1 90 13 13 TYR HE1 H 6.774 0.001 1 91 13 13 TYR HE2 H 6.774 0.001 1 92 13 13 TYR CB C 38.153 0.001 1 93 14 14 ASN H H 7.782 0.011 1 94 14 14 ASN HA H 4.540 0.001 1 95 14 14 ASN HB2 H 2.859 0.007 2 96 14 14 ASN HB3 H 2.713 0.005 2 97 14 14 ASN HD21 H 7.619 0.001 1 98 14 14 ASN HD22 H 6.971 0.003 1 99 14 14 ASN CA C 53.930 . 1 100 14 14 ASN CB C 39.256 0.003 1 101 15 15 ASN H H 7.651 0.002 1 102 15 15 ASN HA H 5.040 0.004 1 103 15 15 ASN HB2 H 2.858 0.0 2 104 15 15 ASN HB3 H 2.657 0.003 2 105 15 15 ASN HD21 H 7.743 0.004 1 106 15 15 ASN HD22 H 7.247 0.003 1 107 15 15 ASN CA C 51.439 . 1 108 15 15 ASN CB C 40.049 . 1 109 16 16 HYP CA C 62.893 . 1 110 16 16 HYP CB C 39.137 0.002 1 111 16 16 HYP CG C 71.859 . 1 112 16 16 HYP HA H 4.459 0.002 1 113 16 16 HYP HB2 H 2.150 0.003 2 114 16 16 HYP HB3 H 1.835 0.005 2 115 16 16 HYP HD1 H 3.477 0.005 1 116 16 16 HYP HD22 H 3.719 0.002 1 117 16 16 HYP HG H 4.278 0.009 1 118 17 17 HIS H H 8.690 0.001 1 119 17 17 HIS HA H 4.632 0.002 1 120 17 17 HIS HB2 H 3.293 0.008 2 121 17 17 HIS HB3 H 3.222 0.004 2 122 17 17 HIS CA C 56.073 . 1 123 17 17 HIS CB C 28.302 0.025 1 124 18 18 VAL H H 7.678 0.002 1 125 18 18 VAL HA H 4.182 0.003 1 126 18 18 VAL HB H 2.136 0.004 1 127 18 18 VAL HG1 H 0.914 0.007 2 128 18 18 VAL HG2 H 0.884 0.001 2 129 18 18 VAL CA C 62.888 . 1 130 18 18 VAL CB C 32.586 . 1 131 19 19 CYS H H 7.938 0.002 1 132 19 19 CYS HA H 4.727 0.002 1 133 19 19 CYS HB2 H 3.214 0.007 2 134 19 19 CYS HB3 H 2.705 0.003 2 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 1 H H 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 30226 >> _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.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Number,Position F1,Position F2,Assign F1,Assign F2,Volume >>1,5.26835,49.90868, 8AsnHa, 8AsnCa,2.17E+08 >>2,5.05055,51.43912, 15AsnHa, 15AsnCa,1.86E+08 >>3,3.90696,51.08196, 9ProHda, 9ProCd,3.32E+08 >>4,3.91485,63.61276, 7SerHba, 7SerCb,3.59E+08 >>5,3.96297,63.61696, 7SerHbb, 7SerCb,4.16E+08 >>6,4.07625,65.73034, 9ProHa, 9ProCa,3.00E+08 >>7,4.2654,71.85881, 16HypHg, 16HypCg,4.18E+08 >>8,4.45779,62.8932, 16HypHa, 16HypCa,3.54E+08 >>9,4.19817,54.33235, 10AlaHa, 10AlaCa,1.81E+08 >>10,4.2406,52.54934,None,None,7.97E+07 >>11,3.819,60.23635, 1IleHa, 1IleCa,1.58E+09 >>12,4.18622,57.4664, 4GluHa, 4GluCa,4.70E+08 >>13,4.46078,58.70984, 7SerHa, 7SerCa,3.73E+08 >>14,4.17996,62.8877, 18ValHa, 18ValCa,4.55E+08 >>15,4.63155,56.07254, 17HisHa, 17HisCa,2.15E+08 >>16,4.43746,58.1927, 5CysHa, 5CysCa,1.51E+08 >>17,4.53866,53.93042, 14AsnHa, 14AsnCa,3.10E+08 >>18,4.55559,53.43306, 3AspHa, 3AspCa,4.06E+08 >>19,4.30104,56.26153, 2ArgHa, 2ArgCa,9.51E+08 >>20,4.36707,56.20682,None,None,1.29E+08 >>21,3.81468,58.11363,None, [122],1.34E+08 >>22,4.03197,51.08754, 9ProHdb, 9ProCd,3.28E+08 >>23,4.3117,56.2558, 6CysHa, 6CysCa,5.23E+08 >>24,3.59319,51.52534,None,None,1.33E+08 >>25,3.14377,43.39284,None,None,2.02E+09 >>26,2.00444,32.22934, 9ProHba, 9ProCb,3.48E+08 >>27,2.36113,32.21329, 9ProHbb, 9ProCb,4.27E+08 >>28,2.44162,32.97137, 4GluHga, 4GluCg,5.67E+08 >>29,2.47044,32.97421,None,None,6.81E+08 >>30,2.14987,32.58625, 18ValHb, 18ValCb,3.69E+08 >>31,2.81044,40.71317, 8AsnHba, 8AsnCb,1.54E+08 >>32,3.15811,40.739, 8AsnHbb, 8AsnCb,1.19E+08 >>33,2.81869,39.0548,None,None,2.80E+08 >>34,2.15696,39.13493, 16HypHbb, 16HypCb,2.51E+08 >>35,1.92707,39.14265, 1IleHb, 1IleCb,1.12E+09 >>36,1.84175,39.13991, 16HypHba, 16HypCb,1.46E+08 >>37,2.71248,39.25305, 14AsnHba, 14AsnCb,1.89E+08 >>38,2.85382,39.25927, 14AsnHbb, 14AsnCb,1.79E+08 >>39,3.04707,38.15261, 13TyrHba, 13TyrCb,4.65E+08 >>40,2.66131,40.04901, 15AsnHba, 15AsnCb,5.26E+08 >>41,2.13988,27.46015,None,None,2.93E+08 >>42,1.60357,27.13546, 2ArgHba, 2ArgCb,5.80E+08 >>43,1.55737,27.14318,None,None,4.12E+08 >>44,2.00588,27.46705,None,None,2.55E+08 >>45,1.75161,30.78039,None,None,6.54E+08 >>46,1.17223,26.72811, 1IleHg1a, 1IleCg1,7.15E+08 >>47,1.45213,26.73426, 1IleHg1b, 1IleCg1,8.64E+08 >>48,2.07002,24.19136,None,None,1.24E+08 >>49,0.88123,26.71181,None,None,1.68E+08 >>50,0.89178,21.34501,None,None,2.04E+09 >>51,0.93159,20.77254,None,None,1.61E+09 >>52,1.36584,18.21348, 10AlaHb*, 10AlaCb,1.92E+09 >>53,2.13046,27.79462, 4GluHbb, 4GluCb,2.75E+08 >>54,2.01335,27.78877, 4GluHba, 4GluCb,2.22E+08 >>55,2.86185,38.74922, 3AspHbb, 3AspCb,1.66E+08 >>56,2.7652,42.02369,None,None,6.63E+07 >>57,1.94435,27.13361,None,None,1.12E+08 >>58,1.75899,27.12703, 2ArgHbb, 2ArgCb,8.63E+07 >>59,1.40767,27.41505,None,None,1.39E+08 >>60,3.32263,28.27695, 17HisHbb, 17HisCb,7.62E+07 >>61,3.2314,28.3275, 17HisHba, 17HisCb,6.67E+07 >>62,3.20171,42.02454, 5CysHbb,None,6.48E+07 >>63,1.87249,30.6896, 12ArgHbb, 12ArgCb,1.70E+08 >>64,1.67717,30.67583, 12ArgHba, 12ArgCb,8.64E+07 >>65,3.05711,38.15398, 13TyrHbb, 13TyrCb,4.05E+08 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 12.044 ppm . . . 4.997 . . 30226 1 >> 2 . . H 1 H . . 12.000 ppm . . . 4.994 . . 30226 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _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 H 2 C C stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30226 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 5 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Number,Position F1,Position F2,Assign F1,Assign F2,Volume >>1,8.74072,4.29991, 2ArgH, 2ArgHa,1.27E+04 >>2,8.71232,4.54446, 3AspH, 3AspHa,1.57E+04 >>3,8.71099,4.29927, 3AspH, 2ArgHa,5.27E+04 >>4,8.85216,4.17445, 4GluH, 4GluHa,1.21E+04 >>5,8.49945,4.43038, 5CysH, 5CysHa,1.31E+04 >>6,8.13678,4.30844, 6CysH, 6CysHa,1.30E+04 >>7,7.84185,4.45523, 7SerH, 7SerHa,1.66E+04 >>8,7.85939,4.45492, 8AsnH, 7SerHa,9207.58551 >>9,7.86371,5.26424, 8AsnH, 8AsnHa,1.42E+04 >>10,7.81296,4.19549, 10AlaH, 10AlaHa,1.85E+04 >>11,7.92004,4.27487, 11CysH, 11CysHa,2.90E+04 >>12,8.4237,3.85528, 12ArgH, 12ArgHa,1.19E+04 >>13,7.91846,4.24526, 13TyrH, 13TyrHa,2.38E+04 >>14,7.78742,4.54073, 14AsnH, 14AsnHa,1.52E+04 >>15,7.6516,5.03887, 15AsnH, 15AsnHa,6964.17037 >>16,8.69102,4.632, 17HisH, 17HisHa,1.89E+04 >>17,7.67794,4.17709, 18ValH, 18ValHa,7015.39598 >>18,7.93992,4.72484, 19CysH, 19CysHa,8576.8823 >>19,8.74217,1.92135, 2ArgH, 1IleHb,8637.52237 >>20,8.74256,1.74899, 2ArgH, 2ArgHbb,2.14E+04 >>21,8.73944,1.58656, 2ArgH, 2ArgHba,5887.22479 >>22,4.30383,1.75252, 2ArgHa, 2ArgHbb,2.28E+04 >>23,4.30365,1.57319, 2ArgHa, 2ArgHba,8992.94089 >>24,4.30544,1.52607, 6CysHa, 12ArgHgb,8634.33363 >>25,1.74773,1.58709, 2ArgHbb, 2ArgHba,2.53E+04 >>26,4.30669,8.74394, 2ArgHa, 2ArgH,3.86E+04 >>27,3.81978,8.74319, 1IleHa, 2ArgH,4.48E+04 >>28,1.74957,8.74091, 2ArgHbb, 2ArgH,1.60E+04 >>29,1.5844,8.74108, 2ArgHba, 2ArgH,4081.48753 >>30,8.71136,2.84465, 3AspH, 3AspHbb,1.67E+04 >>31,8.71042,2.7857, 3AspH, 3AspHba,1.71E+04 >>32,4.54055,2.84432, 3AspHa, 3AspHbb,3.16E+04 >>33,4.54204,2.78282, 3AspHa, 3AspHba,2.28E+04 >>34,2.85271,2.7132, 14AsnHbb, 14AsnHba,6.98E+04 >>35,2.85256,2.78927, 3AspHbb, 3AspHba,1.01E+05 >>36,4.54488,8.71173, 3AspHa, 3AspH,1.24E+04 >>37,2.85044,8.71219, 3AspHbb, 3AspH,1.32E+04 >>38,2.83912,8.70465, 3AspHbb, 3AspH,9166.30945 >>39,2.79157,8.71044, 3AspHba, 3AspH,1.31E+04 >>40,8.85266,2.43919, 4GluH, 4GluHga,1.03E+04 >>41,8.85174,2.11723, 4GluH, 4GluHbb,1.30E+04 >>42,8.8524,2.00557, 4GluH, 4GluHba,1.67E+04 >>43,8.49922,3.19383, 5CysH, 5CysHbb,3.27E+04 >>44,8.52456,2.76794, 5CysH, 5CysHba,2331.74389 >>45,8.4993,2.76362, 5CysH, 5CysHba,2.94E+04 >>46,4.18137,2.43628, 4GluHa, 4GluHga,1.04E+04 >>47,4.18423,2.13174, 4GluHa, 4GluHbb,3.45E+04 >>48,4.18244,2.0091, 4GluHa, 4GluHba,1.50E+04 >>49,2.45266,2.12159, 4GluHga, 4GluHbb,1.34E+04 >>50,2.44191,2.00374, 4GluHga, 4GluHba,1.49E+04 >>51,2.11698,1.99766, 4GluHbb, 4GluHba,1.23E+05 >>52,4.18185,8.85261, 4GluHa, 4GluH,1.42E+04 >>53,2.43537,8.85158, 4GluHga, 4GluH,4656.8282 >>54,2.12517,8.85071, 4GluHbb, 4GluH,9213.44221 >>55,2.01127,8.85221, 4GluHba, 4GluH,1.06E+04 >>56,2.4368,4.17576, 4GluHga, 4GluHa,7824.86166 >>57,2.13212,4.17702, 4GluHbb, 4GluHa,2.95E+04 >>58,2.00542,4.17638, 4GluHba, 4GluHa,1.47E+04 >>59,2.12271,2.43614, 4GluHbb, 4GluHga,1.87E+04 >>60,2.01334,2.4374, 4GluHba, 4GluHga,1.95E+04 >>61,2.00672,2.12905, 4GluHba, 4GluHbb,1.32E+05 >>62,4.43572,3.18998, 5CysHa, 5CysHbb,2.45E+04 >>63,4.43829,2.76774, 5CysHa, 5CysHba,1.69E+04 >>64,3.1952,2.77064, 5CysHbb, 5CysHba,8.39E+04 >>65,4.43614,8.49167, 5CysHa, 5CysH,1.68E+04 >>66,3.20625,8.49125, 5CysHbb, 5CysH,1.81E+04 >>67,2.76511,8.49329, 5CysHba, 5CysH,1.71E+04 >>68,3.19895,4.43054, 5CysHbb, 5CysHa,1.34E+04 >>69,2.77468,4.42803, 5CysHba, 5CysHa,6968.28274 >>70,2.76715,3.19352, 5CysHba, 5CysHbb,6.98E+04 >>71,8.1365,3.18638, 6CysH, 6CysHbb,2.41E+04 >>72,8.13608,2.85275, 6CysH, 6CysHba,2.68E+04 >>73,4.30719,3.17668, 6CysHa, 6CysHbb,2.47E+04 >>74,4.30385,2.85394, 6CysHa, 6CysHba,1.75E+04 >>75,3.17695,2.8512, 6CysHbb, 6CysHba,8.77E+04 >>76,4.30731,8.13346, 6CysHa, 6CysH,1.12E+04 >>77,3.19283,8.1341, 6CysHbb, 6CysH,1.38E+04 >>78,2.85392,8.13285, 6CysHba, 6CysH,1.66E+04 >>79,2.8602,4.30816, 6CysHba, 6CysHa,1.16E+04 >>80,3.18656,4.31067, 6CysHbb, 6CysHa,1.66E+04 >>81,7.84146,3.96429, 7SerH, 7SerHbb,1.61E+04 >>82,7.84096,3.91579, 7SerH, 7SerHba,1.18E+04 >>83,4.45888,3.96324, 7SerHa, 7SerHbb,3.35E+04 >>84,4.45958,3.91514, 7SerHa, 7SerHba,3.28E+04 >>85,3.96083,3.91751, 7SerHbb, 7SerHba,1.09E+05 >>86,4.4588,7.83425, 7SerHa, 7SerH,2.23E+04 >>87,3.96806,7.83392, 7SerHbb, 7SerH,1.22E+04 >>88,3.92125,7.83126, 7SerHba, 7SerH,1.39E+04 >>89,3.96692,4.46563, 7SerHbb, 7SerHa,3623.43265 >>90,3.92161,4.45816, 7SerHba, 7SerHa,4895.25443 >>91,3.91302,3.96446, 7SerHba, 7SerHbb,1.08E+05 >>92,7.86297,3.14852, 8AsnH, 8AsnHbb,2.37E+04 >>93,7.86454,2.80582, 8AsnH, 8AsnHba,2.59E+04 >>94,5.26975,3.14163, 8AsnHa, 8AsnHbb,8202.87812 >>95,5.2657,7.84978, 8AsnHa, 8AsnH,3660.586 >>96,3.15263,7.85438, 8AsnHbb, 8AsnH,2.09E+04 >>97,2.80575,7.85732, 8AsnHba, 8AsnH,2.25E+04 >>98,3.15085,5.25959, 8AsnHbb, 8AsnHa,1.79E+04 >>99,2.80528,5.26433, 8AsnHba, 8AsnHa,1.88E+04 >>100,3.14643,3.14317, (12Arg/8Asn)(Hdb/Hbb), (8Asn/12Arg)(Hbb/Hdb),1.26E+06 >>101,2.80654,3.14393, 8AsnHba, 8AsnHbb,7.88E+04 >>102,7.81289,1.36181, 10AlaH, 10AlaHb*,3.86E+04 >>103,4.19539,1.36141, 10AlaHa, 10AlaHb*,3.80E+04 >>104,1.3641,4.19436, 10AlaHb*, 10AlaHa,4.44E+04 >>105,1.36303,1.36162, 10AlaHb*, 10AlaHb*,1.10E+06 >>106,8.42443,1.86963, 12ArgH, 12ArgHbb,1.90E+04 >>107,8.42397,1.67313, 12ArgH, 12ArgHba,1.54E+04 >>108,8.42462,1.52188, 12ArgH, 12ArgHgb,8040.86831 >>109,8.42327,1.39028, 12ArgH, 12ArgHga,8168.27725 >>110,7.25671,3.86394, 12ArgHe, 12ArgHa,2006.55413 >>111,7.24827,3.14274, 12ArgHe, 12ArgHdb,2.59E+04 >>112,8.42274,3.14231, 12ArgH, 12ArgHdb,5247.84477 >>113,7.24856,1.85651, 12ArgHe, 12ArgHbb,6135.09711 >>114,7.24931,1.6718, 12ArgHe, 12ArgHba,4716.02921 >>115,7.24971,1.51982, 12ArgHe, 12ArgHgb,6192.02884 >>116,7.247,1.38778, 12ArgHe, 12ArgHga,6181.25423 >>117,3.8599,3.14404, 12ArgHa, 12ArgHdb,4707.16239 >>118,3.86095,1.87029, 12ArgHa, 12ArgHbb,1.85E+04 >>119,3.86096,1.67124, 12ArgHa, 12ArgHba,1.62E+04 >>120,3.86096,1.52035, 12ArgHa, 12ArgHgb,1.13E+04 >>121,3.85987,1.3967, 12ArgHa, 12ArgHga,9501.10469 >>122,3.14668,1.87185, 12ArgHdb, 12ArgHbb,1.14E+04 >>123,3.15,1.67374, 12ArgHdb, 12ArgHba,1.31E+04 >>124,3.14543,1.52964, 12ArgHdb, 12ArgHgb,2.47E+04 >>125,3.14489,1.39524, 12ArgHdb, 12ArgHga,1.97E+04 >>126,1.87153,1.67381, 12ArgHbb, 12ArgHba,4.59E+04 >>127,1.87385,1.52303, 12ArgHbb, 12ArgHgb,1.23E+04 >>128,1.8734,1.39339, 12ArgHbb, 12ArgHga,8659.87512 >>129,1.86141,1.38958, 12ArgHbb, 12ArgHga,8761.03223 >>130,1.67731,1.52379, 12ArgHba, 12ArgHgb,1.56E+04 >>131,1.67129,1.40006, 12ArgHba, 12ArgHga,1.28E+04 >>132,1.52263,1.39555, 12ArgHgb, 12ArgHga,5.11E+04 >>133,3.85989,8.41826, 12ArgHa, 12ArgH,1.34E+04 >>134,3.14728,8.41936, 12ArgHdb, 12ArgH,5328.90979 >>135,1.87468,8.41845, 12ArgHbb, 12ArgH,9695.54087 >>136,1.72732,8.41637, 2ArgHbb, 12ArgH,1132.26764 >>137,1.67429,8.418, 12ArgHba, 12ArgH,9382.96041 >>138,1.51843,8.41585, 12ArgHgb, 12ArgH,4027.99715 >>139,1.40357,8.41584, 12ArgHga, 12ArgH,4033.03612 >>140,3.14606,3.85947, 12ArgHdb, 12ArgHa,5843.02736 >>141,1.87537,3.85796, 12ArgHbb, 12ArgHa,1.14E+04 >>142,1.6799,3.8576, 12ArgHba, 12ArgHa,1.05E+04 >>143,1.56601,3.89219, (12Arg/2Arg)(Hgb/Hba), (9Pro/7Ser)(Hda/Hba),1262.59404 >>144,1.52933,3.85315, 12ArgHgb, 12ArgHa,7092.72432 >>145,1.39494,3.85564, 12ArgHga, 12ArgHa,6236.16372 >>146,1.87279,3.1431, 12ArgHbb, 12ArgHdb,1.18E+04 >>147,1.74883,3.14344, 2ArgHbb, 8AsnHbb,1.07E+04 >>148,1.67883,3.14366, 12ArgHba, 12ArgHdb,1.27E+04 >>149,1.52835,3.14275, 12ArgHgb, 12ArgHdb,1.90E+04 >>150,1.39787,3.14252, 12ArgHga, 12ArgHdb,1.74E+04 >>151,1.67612,1.87014, 12ArgHba, 12ArgHbb,5.01E+04 >>152,1.52955,1.87058, 12ArgHgb, 12ArgHbb,1.20E+04 >>153,1.38736,1.86879, 12ArgHga, 12ArgHbb,8044.0347 >>154,1.52527,1.66953, 12ArgHgb, 12ArgHba,1.45E+04 >>155,1.39683,1.66819, 12ArgHga, 12ArgHba,1.20E+04 >>156,1.39929,1.51964, 12ArgHga, 12ArgHgb,4.73E+04 >>157,7.78613,2.85254, 14AsnH, 14AsnHbb,9910.04761 >>158,7.78725,2.7112, 14AsnH, 14AsnHba,1.69E+04 >>159,4.54079,2.86794, 14AsnHa, 14AsnHbb,4.31E+04 >>160,4.53905,2.7089, 14AsnHa, 14AsnHba,1.55E+04 >>161,4.53982,7.7814, 14AsnHa, 14AsnH,1.81E+04 >>162,2.86177,7.78154, 14AsnHbb, 14AsnH,7987.77985 >>163,2.71088,7.78218, 14AsnHba, 14AsnH,1.12E+04 >>164,2.87515,4.53846, 14AsnHbb, 14AsnHa,2.28E+04 >>165,2.72743,4.53989, 14AsnHba, 14AsnHa,1.04E+04 >>166,2.72322,2.8579, 14AsnHba, 14AsnHbb,5.96E+04 >>167,7.65064,2.85757, 15AsnH, 15AsnHbb,4578.47156 >>168,7.65224,2.65287, 15AsnH, 15AsnHba,2.49E+04 >>169,2.658,7.652, 15AsnHba, 15AsnH,2.39E+04 >>170,2.68979,7.62244, 14AsnHba, 14AsnHd2b,5678.22459 >>171,2.65861,5.03863, 15AsnHba, 15AsnHa,2.79E+04 >>172,7.92174,4.00294, 11CysH, 11CysHbb,1.93E+04 >>173,7.92294,3.31244, 11CysH, 11CysHba,2.40E+04 >>174,4.27736,4.00538, 11CysHa, 11CysHbb,9859.47425 >>175,4.28143,3.31293, 11CysHa, 11CysHba,2.07E+04 >>176,4.00295,3.31167, 11CysHbb, 11CysHba,3.98E+04 >>177,4.27757,7.92399, 11CysHa, 11CysH,1.65E+04 >>178,4.00403,7.92172, 11CysHbb, 11CysH,9331.58783 >>179,3.305,7.92228, 11CysHba, 11CysH,1.30E+04 >>180,3.3047,4.27688, 11CysHba, 11CysHa,1.38E+04 >>181,3.30529,4.00229, 11CysHba, 11CysHbb,4.17E+04 >>182,7.91874,3.04311, 13TyrH, 13TyrHba,4.95E+04 >>183,4.28078,3.32162, 11CysHa, 11CysHba,1.97E+04 >>184,4.2521,3.04386, 13TyrHa, 13TyrHba,3.13E+04 >>185,4.2513,7.91976, 13TyrHa, 13TyrH,1.40E+04 >>186,3.04407,7.91988, 13TyrHba, 13TyrH,4.20E+04 >>187,3.04384,4.24546, 13TyrHba, 13TyrHa,3.42E+04 >>188,8.68922,3.29158, 17HisH, 17HisHbb,7831.70813 >>189,8.69055,3.21856, 17HisH, 17HisHba,1.44E+04 >>190,4.63187,3.28952, 17HisHa, 17HisHbb,1.00E+04 >>191,4.63328,3.22095, 17HisHa, 17HisHba,8281.40528 >>192,3.29402,3.21929, 17HisHbb, 17HisHba,9.19E+04 >>193,4.63423,8.69082, 17HisHa, 17HisH,1.20E+04 >>194,3.29511,8.69026, 17HisHbb, 17HisH,7251.44207 >>195,3.21812,8.68982, 17HisHba, 17HisH,9739.31151 >>196,3.29469,4.63132, 17HisHbb, 17HisHa,1.43E+04 >>197,3.2198,4.62969, 17HisHba, 17HisHa,9814.89948 >>198,3.22566,3.2855, 17HisHba, 17HisHbb,9.46E+04 >>199,7.67909,2.13605, 18ValH, 18ValHb,1.33E+04 >>200,7.67961,0.91552, 18ValH, 18ValHgb*,2.09E+04 >>201,4.18079,2.13608, 18ValHa, 18ValHb,3.45E+04 >>202,4.18549,0.90372, 18ValHa, 18ValHgb*,3.15E+04 >>203,2.13596,0.90563, 18ValHb, 18ValHgb*,4.07E+04 >>204,0.92286,0.91723, 18ValHgb*, 18ValHgb*,1.30E+06 >>205,4.18485,7.67611, 18ValHa, 18ValH,1.04E+04 >>206,2.14034,7.68179, 18ValHb, 18ValH,1.26E+04 >>207,0.92397,7.67718, 18ValHgb*, 18ValH,1.73E+04 >>208,0.88705,7.67178, 18ValHga*, 18ValH,6500.81314 >>209,7.67443,0.88342, 18ValH, 18ValHga*,1.87E+04 >>210,4.18511,0.88342, 18ValHa, 18ValHga*,3.15E+04 >>211,2.13627,0.88342, 18ValHb, 18ValHga*,4.24E+04 >>212,0.88339,0.88446, 18ValHga*, 18ValHga*,2.60E+06 >>213,2.12099,4.17504, 18ValHb, 18ValHa,2.52E+04 >>214,0.9232,4.17681, 18ValHgb*, 18ValHa,1.78E+04 >>215,0.88434,4.17701, 18ValHga*, 18ValHa,2.18E+04 >>216,0.9248,2.13539, 18ValHgb*, 18ValHb,3.40E+04 >>217,0.88648,2.13567, 18ValHga*, 18ValHb,3.36E+04 >>218,7.93996,3.21338, 19CysH, 19CysHbb,6164.47437 >>219,7.93802,2.70225, 19CysH, 19CysHba,1.23E+04 >>220,4.72646,3.21798, 19CysHa, 19CysHbb,2609.77105 >>221,4.72687,2.707, 19CysHa, 19CysHba,474.05824 >>222,3.20662,2.70398, 19CysHbb, 19CysHba,6.96E+04 >>223,4.45963,2.14698, 16HypHa, 16HypHbb,3.91E+04 >>224,4.45998,1.84318, 16HypHa, 16HypHba,1.72E+04 >>225,4.27962,3.71836, 16HypHg, 16HypHd2a,2.19E+04 >>226,4.27928,3.47438, 16HypHg, 16HypHd1,1.27E+04 >>227,4.28076,2.14998, 16HypHg, 16HypHbb,1.06E+04 >>228,4.27993,1.83304, 16HypHg, 16HypHba,1.98E+04 >>229,3.71823,3.47386, 16HypHd2a, 16HypHd1,8.75E+04 >>230,3.71763,2.15547, 16HypHd2a, 16HypHbb,3541.10861 >>231,3.72239,1.83183, 16HypHd2a, 16HypHba,5994.69643 >>232,3.48839,2.15114, 16HypHd1, 16HypHbb,3041.98955 >>233,3.47279,2.14687, 16HypHd1, 16HypHbb,3264.94629 >>234,3.48649,1.83055, 16HypHd1, 16HypHba,2766.45576 >>235,3.47282,1.8331, 16HypHd1, 12ArgHbb,3549.35923 >>236,2.14975,1.83304, 16HypHbb, 16HypHba,7.01E+04 >>237,4.07669,3.90999, 9ProHa, 9ProHda,6740.32814 >>238,4.07685,2.1343, 9ProHa, 9ProHga,3109.2905 >>239,4.07743,1.998, 9ProHa, 9ProHba,2.01E+04 >>240,4.0787,1.87161, 9ProHa, 12ArgHbb,4887.32504 >>241,4.02754,3.90443, 9ProHdb, 9ProHda,7.60E+04 >>242,4.02707,2.13616, 9ProHdb, 9ProHga,1.06E+04 >>243,4.02616,1.99998, 9ProHdb, 9ProHba,1.76E+04 >>244,3.9079,2.1343, 9ProHda, 9ProHga,1.44E+04 >>245,3.90722,1.99984, 9ProHda, 9ProHba,1.57E+04 >>246,2.13171,1.99785, 9ProHga, 9ProHba,1.35E+05 >>247,8.85246,4.54396, 4GluH, 3AspHa,4.36E+04 >>248,8.49906,4.17481, 5CysH, 4GluHa,1.45E+04 >>249,8.13615,4.43209, 6CysH, 5CysHa,4467.20145 >>250,7.65122,4.54143, 15AsnH, 14AsnHa,1.10E+04 >>251,7.67972,4.62969, 18ValH, 17HisHa,1.13E+04 >>252,7.91814,1.67199, 11CysH, 12ArgHba,1.18E+04 >>253,7.81288,1.99679, 10AlaH, 9ProHba,1.42E+04 >>254,3.81804,1.92112, 1IleHa, 1IleHb,1.16E+04 >>255,3.81538,1.17435, 1IleHa, 1IleHg1a,1934.75663 >>256,3.82095,1.4552, 1IleHa, 1IleHg1b,1704.51112 >>257,3.81934,0.9423, 1IleHa, 1IleHg2*,8052.27596 >>258,3.82088,0.87259, 1IleHa, 1IleHd1*,1315.20793 >>259,1.93115,1.4375, 1IleHb, 1IleHg1b,5172.13039 >>260,1.91863,1.44226, 1IleHb, 1IleHg1b,5657.35342 >>261,1.92412,1.17622, 1IleHb, 1IleHg1a,4074.12754 >>262,1.90774,1.16943, 1IleHb, 1IleHg1a,3744.58608 >>263,1.93435,0.9585, 1IleHb, 1IleHg2*,7029.40249 >>264,1.91623,0.94181, 1IleHb, 1IleHg2*,8292.15433 >>265,1.92449,0.87484, 1IleHb, 1IleHd1*,2851.58586 >>266,1.46413,1.19067, 1IleHg1b, 1IleHg1a,1.03E+04 >>267,1.44499,1.17359, 1IleHg1b, 1IleHg1a,2.39E+04 >>268,1.444,0.93588, 1IleHg1b, 1IleHg2*,3703.91336 >>269,1.43295,0.8784, 1IleHg1b, 1IleHd1*,1.17E+04 >>270,8.69189,1.83081, 17HisH, 16HypHba,4309.33802 >>271,8.68871,2.14725, 17HisH, 16HypHbb,4679.87691 >>272,8.49888,2.11928, 5CysH, 4GluHbb,6616.8869 >>273,8.49976,2.00153, 5CysH, 4GluHba,5217.22498 >>274,7.93471,2.13346, 19CysH, 18ValHb,6038.40603 >>275,7.81356,2.13473, 10AlaH, 9ProHga,6101.89256 >>276,7.91717,1.52318, (13Tyr/11Cys)H, 12ArgHgb,3676.73003 >>277,8.85105,2.84184, 4GluH, 3AspHbb,4785.78318 >>278,8.85219,2.78533, 4GluH, 3AspHba,8667.25755 >>279,7.81451,2.35829, 10AlaH, 9ProHbb,3444.83065 >>280,7.92191,1.36247, 11CysH, 10AlaHb*,1.81E+04 >>281,8.71311,1.74492, 3AspH, 2ArgHbb,9783.04848 >>282,8.13654,2.76445, 6CysH, 5CysHba,1.56E+04 >>283,7.74655,2.65301, 14AsnH, 15AsnHba,2.88E+04 >>284,7.93617,0.90914, 19CysH, 18ValHgb*,6558.98308 >>285,7.78775,3.04281, 14AsnH, 13TyrHba,1.40E+04 >>286,8.42348,3.3105, 12ArgH, 11CysHba,6254.62277 >>287,8.74307,3.82033, 2ArgH, 1IleHa,3.67E+04 >>288,8.69132,3.72226, 17HisH, 16HypHd2a,4128.80813 >>289,8.42371,4.00035, 12ArgH, 11CysHbb,1.02E+04 >>290,8.42341,4.27932, 12ArgH, 11CysHa,1.10E+04 >>291,8.68741,4.26675, 17HisH, 16HypHg,7377.52477 >>292,8.6906,4.45554, 17HisH, 16HypHa,2.25E+04 >>293,7.9375,4.17826, 19CysH, 18ValHa,1.89E+04 >>294,7.84178,4.31083, 7SerH, 6CysHa,6352.02845 >>295,7.78661,4.24794, 14AsnH, 13TyrHa,1.15E+04 >>296,8.13459,4.1738, 6CysH, 4GluHa,2818.30698 >>297,7.65264,3.47523, 15AsnH, 16HypHd1,5777.036 >>298,4.07825,1.67306, 9ProHa, 12ArgHba,7572.91432 >>299,4.0798,1.52239, 9ProHa, 12ArgHgb,1970.20939 >>300,4.0769,1.40298, 9ProHa, 12ArgHga,2991.82508 >>301,3.8609,2.65277, 12ArgHa, 15AsnHba,5707.17543 >>302,3.7201,2.65341, 16HypHd2a, 15AsnHba,8370.99565 >>303,3.4767,2.65592, 16HypHd1, 15AsnHba,5462.37288 >>304,2.66152,2.13564, 15AsnHba, 18ValHb,9009.68573 >>305,3.47941,3.71521, 16HypHd1, 16HypHd2a,7.48E+04 >>306,2.1521,3.717, 16HypHbb, 16HypHd2a,4397.05544 >>307,1.83688,3.71728, 16HypHba, 16HypHd2a,5763.62595 >>308,8.85184,8.49093, 4GluH, 5CysH,1.34E+04 >>309,8.49936,8.85188, 5CysH, 4GluH,1.66E+04 >>310,8.4992,8.13445, 5CysH, 6CysH,1.49E+04 >>311,8.13571,8.49211, 6CysH, 5CysH,1.53E+04 >>312,7.67979,8.68855, 18ValH, 17HisH,1.17E+04 >>313,7.68073,7.93905, 18ValH, 19CysH,1.37E+04 >>314,7.8413,8.13429, 7SerH, 6CysH,1.53E+04 >>315,7.85833,8.13573, 8AsnH, 6CysH,1.17E+04 >>316,7.65246,7.78193, 15AsnH, 14AsnH,1.83E+04 >>317,7.7862,7.65117, 14AsnH, 15AsnH,2.01E+04 >>318,7.93973,7.67526, 19CysH, 18ValH,1.28E+04 >>319,8.13621,7.83258, 6CysH, 7SerH,1.67E+04 >>320,7.81294,8.41816, 10AlaH, 12ArgH,4478.28075 >>321,7.81307,7.92278, 10AlaH, 11CysH,3.04E+04 >>322,7.85122,8.41539, 8AsnH, 12ArgH,4208.65779 >>323,8.71359,8.85074, 3AspH, 4GluH,6888.62318 >>324,8.85833,8.71899, 4GluH, 3AspH,6240.26553 >>325,8.69141,7.6784, 17HisH, 18ValH,1.19E+04 >>326,4.00249,3.1478, 11CysHbb, 12ArgHdb,6290.27423 >>327,4.19656,3.04313, 10AlaHa, 13TyrHba,9828.89786 >>328,4.07748,3.14392, 9ProHa, 12ArgHdb,3563.55919 >>329,2.13441,2.65244, 18ValHb, 15AsnHba,6485.40142 >>330,3.71874,5.03777, 16HypHd2a, 15AsnHa,1.59E+04 >>331,3.4756,5.03756, 16HypHd1, 15AsnHa,1.32E+04 >>332,4.00451,4.26764, 11CysHbb, 11CysHa,5352.65534 >>333,7.21718,3.1417, 2ArgHe, 2ArgHda,9847.68019 >>334,7.21802,1.75269, 2ArgHe, 2ArgHbb,3663.55395 >>335,7.21805,1.58733, 2ArgHe, 2ArgHba,3532.27684 >>336,3.14451,4.07905, 12ArgHdb, 9ProHa,6125.81839 >>337,2.36281,4.07724, 9ProHbb, 9ProHa,2.62E+04 >>338,2.1387,4.07578, 9ProHga, 9ProHa,5408.38673 >>339,2.00346,4.07632, 9ProHba, 9ProHa,2.13E+04 >>340,2.36474,3.90072, 9ProHbb, 9ProHda,4095.16908 >>341,2.13516,3.89999, 9ProHga, 9ProHda,1.47E+04 >>342,2.00403,3.90306, 9ProHba, 9ProHda,1.75E+04 >>343,1.84155,2.14641, 16HypHba, 16HypHbb,6.59E+04 >>344,3.1462,7.24168, 12ArgHdb, 12ArgHe,2.66E+04 >>345,1.42404,7.25971, 12ArgHga, 12ArgHe,1770.41827 >>346,1.86403,7.24412, 12ArgHbb, 12ArgHe,3927.21484 >>347,1.67978,7.24355, 12ArgHba, 12ArgHe,2976.18872 >>348,1.52445,7.24403, 12ArgHgb, 12ArgHe,4452.17147 >>349,1.39555,7.24317, 12ArgHga, 12ArgHe,5414.69443 >>350,1.92027,8.74396, 1IleHb, 2ArgH,6148.14397 >>351,7.92047,8.41836, 11CysH, 12ArgH,3.90E+04 >>352,8.42402,7.92164, 12ArgH, 11CysH,3.49E+04 >>353,4.54243,8.84895, 3AspHa, 4GluH,4.93E+04 >>354,4.45973,8.68896, 16HypHa, 17HisH,2.94E+04 >>355,4.17963,8.49068, 4GluHa, 5CysH,1.32E+04 >>356,4.28343,8.41869, 11CysHa, 12ArgH,1.09E+04 >>357,4.00682,8.419, 11CysHbb, 12ArgH,6606.77584 >>358,4.07748,8.42107, 9ProHa, 12ArgH,3480.26042 >>359,2.84469,8.84853, 3AspHbb, 4GluH,4881.47998 >>360,2.78918,8.85012, 3AspHba, 4GluH,5877.74551 >>361,4.53887,7.64633, 14AsnHa, 15AsnH,1.66E+04 >>362,4.63343,7.67503, 17HisHa, 18ValH,1.35E+04 >>363,4.30769,7.83594, 6CysHa, 7SerH,8017.26255 >>364,4.43804,8.13496, 5CysHa, 6CysH,7986.27818 >>365,4.19604,7.80721, 10AlaHa, 10AlaH,1.51E+04 >>366,1.36281,7.80749, 10AlaHb*, 10AlaH,2.94E+04 >>367,4.25244,7.78449, 13TyrHa, 14AsnH,1.33E+04 >>368,4.2842,7.74197, 11CysHa, 15AsnHd2b,6470.34902 >>369,4.07856,7.80625, 9ProHa, 10AlaH,4145.16663 >>370,3.86071,7.92129, 12ArgHa, 11CysH,7133.33472 >>371,4.17692,8.13324, 4GluHa, 6CysH,3256.05193 >>372,3.04488,7.7837, 13TyrHba, 14AsnH,1.38E+04 >>373,4.25192,7.0821, 13TyrHa, 13TyrHd*,1.57E+04 >>374,1.87249,4.08048, 12ArgHbb, 9ProHa,5164.79735 >>375,1.67456,4.07668, 12ArgHba, 9ProHa,6636.02386 >>376,2.65961,3.71864, 15AsnHba, 16HypHd2a,8615.83551 >>377,2.65906,3.85388, 15AsnHba, 12ArgHa,5260.78078 >>378,2.65793,3.47813, 15AsnHba, 16HypHd1,6054.74916 >>379,7.6188,6.9643, 14AsnHd2b, 14AsnHd2a,1.35E+05 >>380,7.74644,7.24629, 15AsnHd2b, 15AsnHd2a,1.11E+05 >>381,7.86868,7.17213, 8AsnHd2b, 8AsnHd2a,1.27E+05 >>382,7.08463,7.08123, 13TyrHd*, 13TyrHd*,6.80E+05 >>383,7.08334,6.77404, 13TyrHd*, 13TyrHe*,7.51E+04 >>384,6.77243,6.77312, 13TyrHe*, 13TyrHe*,7.51E+05 >>385,7.25466,7.73969, 15AsnHd2a, 15AsnHd2b,1.06E+05 >>386,7.17074,7.86732, 8AsnHd2a, 8AsnHd2b,1.32E+05 >>387,6.97271,7.61869, 14AsnHd2a, 14AsnHd2b,1.48E+05 >>388,6.77519,7.08017, 13TyrHe*, 13TyrHd*,9.23E+04 >>389,8.49807,4.54336, 5CysH, 3AspHa,6238.44381 >>390,7.0851,4.24669, 13TyrHd*, 13TyrHa,2.10E+04 >>391,1.6801,7.9201, 12ArgHba, 11CysH,6694.8672 >>392,2.14971,4.45609, 16HypHbb, 16HypHa,2.56E+04 >>393,1.84578,4.45603, 16HypHba, 16HypHa,1.37E+04 >>394,2.15086,4.27213, 16HypHbb, 16HypHg,9574.5407 >>395,1.8379,4.27443, 16HypHba, 16HypHg,1.52E+04 >>396,3.71868,4.27019, 16HypHd2a, 16HypHg,1.53E+04 >>397,3.48065,4.26855, 16HypHd1, 16HypHg,7738.83199 >>398,4.07796,2.3598, 9ProHa, 9ProHbb,2.77E+04 >>399,1.75007,4.29765, 2ArgHbb, 2ArgHa,1.45E+04 >>400,1.59806,4.30485, 2ArgHba, 2ArgHa,5244.28459 >>401,1.54961,4.30494, 2ArgHba, 2ArgHa,6956.99616 >>402,1.53734,4.30676, 2ArgHba, 2ArgHa,7171.6752 >>403,7.08499,3.0426, 13TyrHd*, 13TyrHba,5.88E+04 >>404,6.77576,3.04082, 13TyrHe*, 13TyrHba,6728.90443 >>405,7.25415,2.65262, 12ArgHe, 12ArgHda,1.20E+04 >>406,7.94036,1.89171, 13TyrH, 12ArgHbb,1219.87616 >>407,7.9201,1.86949, 13TyrH, 12ArgHbb,9054.7448 >>408,2.138,7.93003, 18ValHb, 19CysH,5790.24665 >>409,2.00414,7.80733, 9ProHba, 10AlaH,1.07E+04 >>410,1.8786,7.92299, 12ArgHbb, 11CysH,4853.17529 >>411,2.65855,0.91539, 15AsnHba, 18ValHgb*,2.02E+04 >>412,1.9251,3.82076, 1IleHb, 1IleHa,1.07E+04 >>413,1.7473,3.8156, 2ArgHbb, 1IleHa,2290.54895 >>414,1.16487,3.81642, 1IleHg1a, 1IleHa,1684.86011 >>415,0.95279,3.82142, 1IleHg2*, 1IleHa,8458.97889 >>416,0.87922,3.82347, 1IleHd1*, 1IleHa,5257.62869 >>417,1.17915,1.4396, 1IleHg1a, 1IleHg1b,2.01E+04 >>418,2.13016,4.03072, 9ProHga, 9ProHdb,1.18E+04 >>419,2.00299,4.02948, 9ProHba, 9ProHdb,2.40E+04 >>420,2.13641,2.3632, 9ProHga, 9ProHbb,2.57E+04 >>421,2.00436,2.35814, 9ProHba, 9ProHbb,7.88E+04 >>422,2.36221,2.13333, 9ProHbb, 9ProHga,2.24E+04 >>423,2.3616,1.99791, 9ProHbb, 9ProHba,7.93E+04 >>424,4.03146,5.26533, 9ProHdb, 8AsnHa,5.34E+04 >>425,3.91046,5.26286, 9ProHda, 8AsnHa,4.99E+04 >>426,0.92349,2.65269, 18ValHgb*, 15AsnHba,1.59E+04 >>427,0.88302,2.6543, 18ValHga*, 15AsnHba,7404.36841 >>428,5.26761,3.90247, 8AsnHa, 7SerHba,1.66E+04 >>429,3.0428,7.0818, 13TyrHba, 13TyrHd*,4.14E+04 >>430,2.65933,7.24628, 15AsnHba, 15AsnHd2a,1.09E+04 >>431,1.36506,7.92099, 10AlaHb*, 11CysH,1.33E+04 >>432,2.35787,7.80863, 9ProHbb, 10AlaH,2902.89696 >>433,7.08472,7.92082, 13TyrHd*, 13TyrH,8414.61977 >>434,4.0166,2.80618, (11Cys/9Pro)(Hbb/Hdb), 8AsnHba,7192.80818 >>435,4.43681,3.31317, 5CysHa, 11CysHba,5262.08585 >>436,4.43016,4.00064, 5CysHa, 11CysHbb,1.05E+04 >>437,2.80594,4.01299, (5Cys/8Asn)Hba, 11CysHbb,7103.57632 >>438,7.92253,7.80487, 11CysH, 10AlaH,3.54E+04 >>439,7.91839,7.0813, 13TyrH, 13TyrHd*,5207.91779 >>440,4.0778,7.92343, 9ProHa, 11CysH,2244.57754 >>441,2.13535,7.81008, 9ProHga, 10AlaH,2961.85121 >>442,7.91702,3.85804, 13TyrH, 12ArgHa,8363.62464 >>443,7.91909,3.1455, 11CysH, 8AsnHbb,1.18E+04 >>444,7.1699,2.80595, 8AsnHd2a, 8AsnHba,6216.46021 >>445,7.61916,2.71171, 14AsnHd2b, 14AsnHba,9439.94249 >>446,7.61949,2.85887, 14AsnHd2b, 14AsnHbb,6493.77393 >>447,6.9728,2.70765, 14AsnHd2a, 14AsnHba,4963.68782 >>448,8.42401,7.80563, 12ArgH, 10AlaH,3744.85281 >>449,8.49699,7.8337, 5CysH, 7SerH,1846.04842 >>450,7.14389,7.73598, 8AsnHd2a, 15AsnHd2b,1.04E+04 >>451,2.76473,8.13429, 5CysHba, 6CysH,8392.84065 >>452,2.65819,7.73953, 15AsnHba, 15AsnHd2b,2.76E+04 >>453,2.71298,7.62078, 14AsnHba, 14AsnHd2b,9909.14551 >>454,2.86373,7.61774, 14AsnHbb, 14AsnHd2b,6124.50213 >>455,7.0867,4.54236, 13TyrHd*, 14AsnHa,4225.05016 >>456,7.74648,0.91149, 15AsnHd2b, 18ValHgb*,3092.25057 >>457,7.91806,3.05053, 13TyrH, 13TyrHbb,4.95E+04 >>458,4.28124,1.35883, 11CysHa, 10AlaHb*,5111.87686 >>459,3.22684,4.72453, 19CysHbb, 19CysHa,1.31E+04 >>460,2.71201,4.72587, 19CysHba, 19CysHa,8547.30807 >>461,3.15095,4.00411, 8AsnHbb, 11CysHbb,1.18E+04 >>462,3.0448,4.20046, 13TyrHba, 10AlaHa,1.33E+04 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 7.511 ppm . . . 3.252 . . 30226 2 >> 2 . . C 13 C . . 79.896 ppm . . . 43.034 . . 30226 2 >> >> stop_ >> >>save_ >> ; save_