data_30427 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CSP1-E1A ; _BMRB_accession_number 30427 _BMRB_flat_file_name bmr30427.str _Entry_type original _Submission_date 2018-03-12 _Accession_date 2018-03-12 _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 Yang Y. . . 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" 101 "13C chemical shifts" 32 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-10 update BMRB 'update entry citation' 2018-08-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30428 CSP1-R3A 30429 CSP1-K6A 30430 CSP1-F11A stop_ _Original_release_date 2018-05-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Characterization of Competence-Stimulating Peptide Analogues Reveals Key Features for ComD1 and ComD2 Receptor Binding in Streptococcus pneumoniae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30125091 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Y. . . 2 Cornilescu G. . . 3 Tal-Gan Y. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 57 _Journal_issue 36 _Journal_ISSN 1520-4995 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5359 _Page_last 5369 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Competence-stimulating peptide type 1' _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 'Competence-stimulating peptide type 1' _Molecular_mass 2190.699 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; AMRLSKFFRDFILQRKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 ARG 4 LEU 5 SER 6 LYS 7 PHE 8 PHE 9 ARG 10 ASP 11 PHE 12 ILE 13 LEU 14 GLN 15 ARG 16 LYS 17 LYS 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 $entity_1 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae 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 '250 mM D DPC, 1.9 mM competence stimulating peptide type 1 mutant - CSP1-E1A, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 250 mM 'natural abundance' $entity_1 1.9 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.4 . pH pressure 1 . atm temperature 298 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.771 na direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _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 2 2 MET HA H 4.423 0.00 . 2 2 2 MET HB2 H 2.026 0.01 . 3 2 2 MET HB3 H 2.046 0.00 . 4 2 2 MET HG2 H 2.549 0.00 . 5 2 2 MET CA C 53.441 0.00 . 6 2 2 MET CB C 30.888 0.00 . 7 3 3 ARG H H 8.730 0.00 . 8 3 3 ARG HA H 4.357 0.00 . 9 3 3 ARG HB2 H 1.819 0.00 . 10 3 3 ARG HB3 H 1.886 0.00 . 11 3 3 ARG HG2 H 1.609 0.00 . 12 3 3 ARG HG3 H 1.693 0.00 . 13 3 3 ARG HD2 H 3.187 0.01 . 14 3 3 ARG CA C 54.037 0.00 . 15 3 3 ARG CB C 27.685 0.00 . 16 3 3 ARG N N 123.446 0.00 . 17 4 4 LEU H H 8.702 0.00 . 18 4 4 LEU HA H 4.131 0.00 . 19 4 4 LEU HB2 H 1.593 0.00 . 20 4 4 LEU HB3 H 1.783 0.00 . 21 4 4 LEU HG H 1.707 0.00 . 22 4 4 LEU HD1 H 0.920 0.00 . 23 4 4 LEU HD2 H 0.827 0.00 . 24 4 4 LEU CA C 55.034 0.00 . 25 4 4 LEU CB C 39.395 0.00 . 26 4 4 LEU N N 122.287 0.00 . 27 5 5 SER H H 8.568 0.00 . 28 5 5 SER HA H 4.066 0.00 . 29 5 5 SER HB2 H 3.922 0.00 . 30 5 5 SER HB3 H 3.952 0.00 . 31 5 5 SER CA C 59.210 0.00 . 32 5 5 SER CB C 59.819 0.00 . 33 5 5 SER N N 114.154 0.00 . 34 6 6 LYS H H 7.596 0.00 . 35 6 6 LYS HA H 3.982 0.00 . 36 6 6 LYS HB2 H 1.804 0.00 . 37 6 6 LYS HB3 H 1.844 0.00 . 38 6 6 LYS HG2 H 1.366 0.01 . 39 6 6 LYS HD2 H 1.653 0.00 . 40 6 6 LYS HD3 H 1.586 0.00 . 41 6 6 LYS CA C 56.643 0.00 . 42 6 6 LYS CB C 29.847 0.00 . 43 6 6 LYS N N 122.448 0.00 . 44 7 7 PHE H H 7.876 0.00 . 45 7 7 PHE HA H 4.311 0.00 . 46 7 7 PHE HB2 H 3.032 0.00 . 47 7 7 PHE HB3 H 3.171 0.00 . 48 7 7 PHE HD2 H 6.953 0.00 . 49 7 7 PHE HZ H 7.009 0.00 . 50 7 7 PHE CA C 58.436 0.00 . 51 7 7 PHE CB C 40.901 0.00 . 52 7 7 PHE N N 118.411 0.00 . 53 8 8 PHE H H 8.238 0.00 . 54 8 8 PHE HA H 4.124 0.00 . 55 8 8 PHE HB2 H 3.119 0.00 . 56 8 8 PHE HD2 H 7.092 0.00 . 57 8 8 PHE HE2 H 7.198 0.00 . 58 8 8 PHE HZ H 7.165 0.00 . 59 8 8 PHE CA C 58.725 0.00 . 60 8 8 PHE CB C 36.887 0.00 . 61 8 8 PHE N N 117.130 0.00 . 62 9 9 ARG H H 8.234 0.00 . 63 9 9 ARG HA H 3.799 0.00 . 64 9 9 ARG HB2 H 1.760 0.00 . 65 9 9 ARG HB3 H 1.928 0.00 . 66 9 9 ARG HG2 H 1.572 0.00 . 67 9 9 ARG HD2 H 3.176 0.01 . 68 9 9 ARG HE H 7.401 0.00 . 69 9 9 ARG CA C 57.443 0.00 . 70 9 9 ARG CB C 27.507 0.00 . 71 9 9 ARG N N 119.108 0.00 . 72 10 10 ASP H H 8.425 0.00 . 73 10 10 ASP HA H 4.268 0.00 . 74 10 10 ASP HB2 H 2.321 0.00 . 75 10 10 ASP HB3 H 2.609 0.00 . 76 10 10 ASP CA C 54.294 0.00 . 77 10 10 ASP CB C 37.423 0.00 . 78 10 10 ASP N N 117.691 0.00 . 79 11 11 PHE H H 7.907 0.00 . 80 11 11 PHE HA H 4.178 0.00 . 81 11 11 PHE HB2 H 2.711 0.00 . 82 11 11 PHE HB3 H 2.889 0.00 . 83 11 11 PHE HE2 H 7.048 0.00 . 84 11 11 PHE CA C 57.760 0.00 . 85 11 11 PHE CB C 37.057 0.00 . 86 11 11 PHE N N 118.419 0.00 . 87 12 12 ILE H H 7.665 0.00 . 88 12 12 ILE HA H 3.711 0.00 . 89 12 12 ILE HB H 1.908 0.00 . 90 12 12 ILE HG12 H 1.470 0.00 . 91 12 12 ILE HG13 H 1.168 0.00 . 92 12 12 ILE HG2 H 0.780 0.00 . 93 12 12 ILE HD1 H 0.740 0.00 . 94 12 12 ILE CA C 60.302 0.00 . 95 12 12 ILE CB C 34.861 0.00 . 96 12 12 ILE N N 116.665 0.00 . 97 13 13 LEU H H 7.930 0.00 . 98 13 13 LEU HA H 4.052 0.00 . 99 13 13 LEU HB2 H 1.513 0.00 . 100 13 13 LEU HB3 H 1.768 0.00 . 101 13 13 LEU HG H 1.613 0.00 . 102 13 13 LEU HD1 H 0.867 0.00 . 103 13 13 LEU HD2 H 0.816 0.00 . 104 13 13 LEU CA C 53.964 0.00 . 105 13 13 LEU CB C 39.185 0.00 . 106 13 13 LEU N N 118.207 0.00 . 107 14 14 GLN H H 7.661 0.00 . 108 14 14 GLN HA H 4.102 0.00 . 109 14 14 GLN HB2 H 1.935 0.00 . 110 14 14 GLN HB3 H 2.011 0.00 . 111 14 14 GLN HG2 H 2.284 0.00 . 112 14 14 GLN HG3 H 2.246 0.00 . 113 14 14 GLN HE22 H 7.400 0.00 . 114 14 14 GLN CA C 53.644 0.00 . 115 14 14 GLN CB C 25.865 0.00 . 116 14 14 GLN N N 116.662 0.00 . 117 15 15 ARG H H 7.642 0.00 . 118 15 15 ARG HA H 4.134 0.00 . 119 15 15 ARG HB2 H 1.611 0.00 . 120 15 15 ARG HB3 H 1.754 0.00 . 121 15 15 ARG HG2 H 1.488 0.00 . 122 15 15 ARG HG3 H 1.450 0.00 . 123 15 15 ARG HD2 H 2.983 0.00 . 124 15 15 ARG HD3 H 2.959 0.00 . 125 15 15 ARG HE H 7.398 0.00 . 126 15 15 ARG CA C 53.540 0.00 . 127 15 15 ARG CB C 27.821 0.00 . 128 15 15 ARG N N 119.524 0.00 . 129 16 16 LYS H H 8.034 0.00 . 130 16 16 LYS HA H 4.212 0.00 . 131 16 16 LYS HB2 H 1.669 0.00 . 132 16 16 LYS HB3 H 1.799 0.00 . 133 16 16 LYS HG2 H 1.384 0.00 . 134 16 16 LYS HD2 H 1.605 0.00 . 135 16 16 LYS HE2 H 2.901 0.00 . 136 16 16 LYS CA C 53.667 0.00 . 137 16 16 LYS CB C 30.286 0.00 . 138 16 16 LYS N N 121.997 0.00 . 139 17 17 LYS H H 7.791 0.00 . 140 17 17 LYS HA H 4.042 0.00 . 141 17 17 LYS HB2 H 1.638 0.00 . 142 17 17 LYS HB3 H 1.733 0.00 . 143 17 17 LYS HG2 H 1.327 0.00 . 144 17 17 LYS HD2 H 1.598 0.00 . 145 17 17 LYS HE2 H 2.907 0.00 . 146 17 17 LYS CA C 55.146 0.00 . 147 17 17 LYS CB C 30.964 0.00 . 148 17 17 LYS N N 127.809 0.00 . 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 30427 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.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 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Volume >> >> Arg3HN-Met2HA 8.732 4.424 8.42e+008 ga >> Met2HA-Arg3HN 4.424 8.731 1.05e+009 ga >> Met2HA-Leu4HD1# 4.426 0.920 5.04e+007 ga >> Met2HA-Ser5HN 4.424 8.567 1.04e+008 ga >> Met2HB1-Leu4HD1# 2.043 0.920 1.46e+009 ga >> Met2HB1-Leu4HD2# 2.044 0.829 1.83e+009 ga >> Met2HB1-Leu4HN 2.052 8.701 8.27e+008 ga >> Met2HB1-Ser5HN 2.040 8.567 3.23e+008 ga >> Met2HB2-HA 2.028 4.420 1.53e+009 ga >> Met2HB2-Arg3HN 2.030 8.732 3.00e+008 ga >> Met2HB2-Leu4HN 2.024 8.701 6.55e+007 ga >> Met2HB2-Ser5HN 2.015 8.567 1.44e+007 ga >> Met2HG#-HA 2.547 4.423 1.08e+009 ga >> Met2HG#-Arg3HA 2.551 4.357 1.31e+008 ga >> Met2HG#-Arg3HB2 2.546 1.821 1.18e+009 ga >> Met2HG#-Arg3HN 2.547 8.731 2.14e+008 ga >> Met2HG#-Leu4HA 2.553 4.128 1.84e+008 ga >> Met2HG#-Leu4HD1# 2.549 0.921 1.60e+008 ga >> Met2HG#-Leu4HD2# 2.550 0.827 1.81e+008 ga >> Met2HG#-Leu4HN 2.553 8.704 9.16e+007 ga >> Met2HG#-Ser5HN 2.547 8.568 1.15e+008 ga >> Arg3HA-HN 4.358 8.729 5.78e+008 ga >> Leu4HN-Arg3HA 8.703 4.357 2.20e+009 ga >> Arg3HA-Leu4HN 4.358 8.702 1.63e+009 ga >> Ser5HN-Arg3HA 8.567 4.357 2.46e+008 ga >> Arg3HA-Ser5HN 4.358 8.567 3.94e+008 ga >> Lys6HN-Arg3HA 7.595 4.357 1.10e+008 ga >> Arg3HA-Lys6HN 4.358 7.596 2.36e+008 ga >> Phe7HN-Arg3HA 7.874 4.357 6.17e+007 ga >> Arg3HA-Phe7HN 4.357 7.876 1.02e+008 ga >> Met2HA-Arg3HB1 4.424 1.890 1.78e+008 ga >> Arg3HB1-Met2HA 1.882 4.423 8.77e+007 ga >> Arg3HA-HB1 4.358 1.886 1.68e+009 ga >> Arg3HB1-HA 1.885 4.357 1.56e+009 ga >> Arg3HB1-HD# 1.885 3.193 9.07e+009 ga >> Arg3HN-HB1 8.731 1.887 5.14e+008 ga >> Arg3HB1-HN 1.884 8.730 3.18e+008 ga >> Leu4HN-Arg3HB1 8.702 1.885 6.79e+008 ga >> Arg3HB1-Leu4HN 1.885 8.702 4.77e+008 ga >> Ser5HN-Arg3HB1 8.567 1.881 1.02e+009 ga >> Arg3HB1-Ser5HN 1.884 8.567 1.42e+009 ga >> Met2HA-Arg3HB2 4.424 1.818 2.40e+008 ga >> Arg3HB2-Met2HA 1.818 4.422 1.92e+008 ga >> Arg3HA-HB2 4.357 1.819 2.42e+009 ga >> Arg3HB2-HA 1.819 4.357 1.80e+009 ga >> Arg3HB1-HB2 1.883 1.819 7.80e+009 ga >> Arg3HB2-HB1 1.819 1.885 9.67e+009 ga >> Arg3HB2-HD# 1.818 3.191 1.50e+009 ga >> Arg3HB2-HN 1.819 8.731 1.76e+009 ga >> Arg3HD#-HA 3.178 4.357 9.40e+008 ga >> Arg3HD#-HN 3.175 8.731 1.77e+008 ga >> Arg3HD#-Leu4HN 3.174 8.702 2.02e+008 ga >> Arg3HD#-Ser5HN 3.176 8.569 1.43e+008 ga >> Met2HA-Arg3HG1 4.423 1.693 1.85e+008 ga >> Arg3HG1-Met2HA 1.692 4.423 1.33e+008 ga >> Arg3HA-HG1 4.358 1.694 1.42e+009 ga >> Arg3HG1-HA 1.694 4.356 1.16e+009 ga >> Arg3HG1-HB1 1.692 1.889 2.15e+009 ga >> Arg3HG1-HD# 1.691 3.195 3.69e+009 ga >> Arg3HG1-HN 1.695 8.730 4.16e+008 ga >> Met2HA-Arg3HG2 4.423 1.606 2.14e+008 ga >> Arg3HG2-Met2HA 1.601 4.425 2.18e+008 ga >> Arg3HA-HG2 4.357 1.608 1.71e+009 ga >> Arg3HG2-HA 1.610 4.357 1.41e+009 ga >> Arg3HG2-HB1 1.614 1.892 2.50e+009 ga >> Arg3HG2-HD# 1.613 3.194 3.87e+009 ga >> Arg3HG2-HN 1.607 8.728 3.66e+008 ga >> Leu4HN-HA 8.702 4.132 1.25e+009 ga >> Leu4HA-HN 4.133 8.702 8.44e+008 ga >> Ser5HN-Leu4HA 8.568 4.131 7.21e+008 ga >> Leu4HA-Ser5HN 4.133 8.567 6.99e+008 ga >> Lys6HN-Leu4HA 7.600 4.132 1.69e+008 ga >> Leu4HA-Lys6HN 4.133 7.596 2.17e+008 ga >> Phe7HD#-Leu4HA 6.953 4.128 9.64e+008 ga >> Leu4HA-Phe7HD# 4.130 6.952 1.02e+008 ga >> Phe7HN-Leu4HA 7.877 4.130 7.89e+008 ga >> Leu4HA-Phe7HN 4.131 7.876 6.02e+008 ga >> Leu4HN-HB1 8.703 1.782 2.54e+009 ga >> Leu4HB1-HN 1.782 8.702 1.28e+009 ga >> Leu4HB1-Ser5HB2 1.789 3.922 1.64e+008 ga >> Ser5HN-Leu4HB1 8.568 1.784 8.77e+008 ga >> Leu4HB1-Ser5HN 1.783 8.568 9.12e+008 ga >> Leu4HB1-Phe7HB2 1.790 3.033 6.72e+008 ga >> Leu4HB2-HD1# 1.592 0.920 2.20e+009 ga >> Leu4HN-HB2 8.703 1.590 1.81e+009 ga >> Leu4HB2-HN 1.593 8.702 1.18e+009 ga >> Ser5HN-Leu4HB2 8.568 1.591 8.44e+008 ga >> Leu4HB2-Ser5HN 1.592 8.567 9.64e+008 ga >> Leu4HB2-Phe8HE# 1.594 7.197 5.70e+008 ga >> Leu4HB2-Phe8HZ 1.598 7.164 3.23e+008 ga >> Leu4HD1#-Met2HB2 0.920 2.029 1.04e+009 ga >> Arg3HA-Leu4HD1# 4.358 0.920 4.24e+008 ga >> Leu4HD1#-Arg3HA 0.921 4.356 1.18e+008 ga >> Leu4HD1#-Arg3HB1 0.921 1.883 9.18e+008 ga >> Leu4HD1#-Arg3HD# 0.922 3.206 6.34e+007 ga >> Leu4HA-HD1# 4.133 0.920 1.37e+009 ga >> Leu4HD1#-HA 0.920 4.132 1.89e+009 ga >> Leu4HB1-HD1# 1.781 0.920 2.19e+009 ga >> Leu4HD1#-HB1 0.921 1.782 2.62e+009 ga >> Leu4HG-HD1# 1.707 0.918 2.85e+009 ga >> Leu4HD1#-HG 0.921 1.712 3.54e+009 ga >> Leu4HN-HD1# 8.702 0.920 5.77e+008 ga >> Leu4HD1#-HN 0.921 8.702 5.57e+008 ga >> Ser5HA-Leu4HD1# 4.066 0.919 1.07e+008 ga >> Leu4HD1#-Ser5HA 0.921 4.066 1.89e+008 ga >> Leu4HD1#-Ser5HB2 0.920 3.921 5.48e+007 ga >> Ser5HN-Leu4HD1# 8.568 0.920 2.37e+008 ga >> Leu4HD1#-Ser5HN 0.921 8.568 3.23e+008 ga >> Leu4HD1#-Lys6HD2 0.920 1.588 2.60e+009 ga >> Leu4HD1#-Phe7HA 0.920 4.311 3.22e+007 ga >> Phe7HB1-Leu4HD1# 3.170 0.920 2.27e+008 ga >> Leu4HD1#-Phe7HB1 0.921 3.170 3.75e+008 ga >> Phe7HB2-Leu4HD1# 3.031 0.920 2.25e+008 ga >> Leu4HD1#-Phe7HB2 0.920 3.032 3.80e+008 ga >> Phe7HD#-Leu4HD1# 6.952 0.920 2.52e+008 ga >> Leu4HD1#-Phe7HD# 0.919 6.952 5.11e+007 ga >> Phe7HN-Leu4HD1# 7.877 0.921 9.57e+007 ga >> Leu4HD1#-Phe7HN 0.921 7.876 1.57e+008 ga >> Phe7HZ-Leu4HD1# 7.009 0.920 1.03e+008 ga >> Leu4HD1#-Phe7HZ 0.919 7.010 4.51e+007 ga >> Phe8HB#-Leu4HD1# 3.120 0.919 1.80e+008 ga >> Leu4HD1#-Phe8HB# 0.921 3.120 3.39e+008 ga >> Phe8HD#-Leu4HD1# 7.093 0.921 1.31e+008 ga >> Leu4HD1#-Phe8HD# 0.920 7.092 9.73e+007 ga >> Phe8HE#-Leu4HD1# 7.197 0.920 2.15e+008 ga >> Leu4HD1#-Phe8HE# 0.920 7.197 2.76e+008 ga >> Phe8HN-Leu4HD1# 8.238 0.920 9.71e+007 ga >> Leu4HD1#-Phe8HN 0.920 8.239 1.97e+008 ga >> Phe8HZ-Leu4HD1# 7.164 0.920 2.90e+008 ga >> Leu4HD1#-Phe8HZ 0.920 7.165 3.17e+008 ga >> Leu4HD1#-Arg9HA 0.923 3.797 4.58e+007 ga >> Leu4HD2#-Met2HB2 0.827 2.029 1.14e+009 ga >> Arg3HA-Leu4HD2# 4.358 0.828 1.99e+008 ga >> Leu4HD2#-Arg3HA 0.829 4.358 1.12e+008 ga >> Leu4HA-HD2# 4.133 0.828 2.61e+009 ga >> Leu4HD2#-HA 0.828 4.132 3.81e+009 ga >> Leu4HD2#-HB1 0.823 1.779 3.27e+009 ga >> Leu4HG-HD2# 1.707 0.827 2.39e+009 ga >> Leu4HD2#-HG 0.828 1.710 3.33e+009 ga >> Leu4HN-HD2# 8.702 0.827 4.93e+008 ga >> Leu4HD2#-HN 0.828 8.702 5.17e+008 ga >> Leu4HD2#-Ser5HB2 0.829 3.922 8.77e+007 ga >> Ser5HN-Leu4HD2# 8.569 0.828 2.06e+008 ga >> Leu4HD2#-Ser5HN 0.828 8.568 3.27e+008 ga >> Leu4HD2#-Phe7HA 0.828 4.312 7.09e+007 ga >> Phe7HB1-Leu4HD2# 3.169 0.827 5.17e+008 ga >> Leu4HD2#-Phe7HB1 0.827 3.169 2.30e+009 ga >> Phe7HB2-Leu4HD2# 3.033 0.828 2.73e+008 ga >> Leu4HD2#-Phe7HB2 0.828 3.032 5.26e+008 ga >> Phe7HD#-Leu4HD2# 6.952 0.828 3.36e+008 ga >> Leu4HD2#-Phe7HD# 0.828 6.952 5.12e+007 ga >> Phe7HN-Leu4HD2# 7.878 0.828 1.99e+008 ga >> Leu4HD2#-Phe7HN 0.827 7.876 3.80e+008 ga >> Phe7HZ-Leu4HD2# 7.010 0.827 1.56e+008 ga >> Leu4HD2#-Phe7HZ 0.829 7.009 7.24e+007 ga >> Phe8HB#-Leu4HD2# 3.120 0.826 1.82e+008 ga >> Leu4HD2#-Phe8HB# 0.825 3.118 3.36e+008 ga >> Leu4HD2#-Phe8HD# 0.822 7.091 1.89e+008 ga >> Phe8HE#-Leu4HD2# 7.198 0.824 3.32e+008 ga >> Leu4HD2#-Phe8HE# 0.824 7.197 3.96e+008 ga >> Phe8HN-Leu4HD2# 8.238 0.824 1.37e+008 ga >> Leu4HD2#-Phe8HN 0.827 8.237 2.95e+008 ga >> Phe8HZ-Leu4HD2# 7.164 0.823 4.74e+008 ga >> Leu4HD2#-Phe8HZ 0.822 7.165 5.32e+008 ga >> Leu4HA-HG 4.133 1.709 5.46e+008 ga >> Leu4HG-HA 1.708 4.131 1.41e+009 ga >> Leu4HN-HG 8.703 1.708 1.75e+009 ga >> Leu4HG-HN 1.707 8.702 1.23e+009 ga >> Ser5HN-Leu4HG 8.567 1.704 3.85e+008 ga >> Leu4HG-Ser5HN 1.706 8.567 4.04e+008 ga >> Phe8HE#-Leu4HG 7.199 1.707 8.34e+007 ga >> Leu4HG-Phe8HE# 1.705 7.196 1.10e+008 ga >> Phe8HZ-Leu4HG 7.166 1.706 9.58e+007 ga >> Leu4HG-Phe8HZ 1.706 7.165 1.42e+008 ga >> Leu4HN-Phe7HB2 8.702 3.031 8.41e+007 ga >> Leu4HN-Phe7HN 8.704 7.876 8.09e+007 ga >> Leu4HN-Phe8HE# 8.701 7.196 2.54e+007 ga >> Leu4HN-Ser5HA 8.703 4.065 1.92e+008 ga >> Ser5HA-Leu4HN 4.065 8.700 9.06e+007 ga >> Ser5HN-HA 8.568 4.066 1.42e+009 ga >> Ser5HA-HN 4.066 8.568 1.18e+009 ga >> Lys6HN-Ser5HA 7.596 4.066 7.86e+008 ga >> Ser5HA-Lys6HN 4.066 7.596 6.97e+008 ga >> Phe7HN-Ser5HA 7.876 4.066 2.90e+008 ga >> Ser5HA-Phe7HN 4.065 7.875 4.19e+008 ga >> Ser5HA-Phe8HE# 4.065 7.197 3.65e+008 ga >> Phe8HN-Ser5HA 8.237 4.066 7.63e+008 ga >> Ser5HA-Phe8HN 4.066 8.237 6.72e+008 ga >> Ser5HA-Phe8HZ 4.064 7.164 1.32e+008 ga >> Leu4HN-Ser5HB1 8.702 3.950 9.71e+007 ga >> Ser5HB1-Leu4HN 3.951 8.701 6.25e+007 ga >> Ser5HN-HB1 8.568 3.952 1.16e+009 ga >> Ser5HB1-HN 3.953 8.567 1.10e+009 ga >> Ser5HB1-Phe8HE# 3.954 7.196 2.13e+008 ga >> Leu4HN-Ser5HB2 8.703 3.919 1.09e+008 ga >> Ser5HB2-Leu4HN 3.920 8.702 5.89e+007 ga >> Ser5HN-HB2 8.568 3.921 1.03e+009 ga >> Ser5HB2-HN 3.922 8.567 1.01e+009 ga >> Ser5HB2-Lys6HN 3.922 7.595 1.20e+009 ga >> Phe7HN-Ser5HB2 7.876 3.923 1.02e+009 ga >> Ser5HB2-Phe7HN 3.925 7.875 3.72e+008 ga >> Ser5HB2-Phe8HE# 3.924 7.196 4.96e+007 ga >> Leu4HN-Ser5HN 8.703 8.567 9.27e+008 ga >> Ser5HN-Leu4HN 8.567 8.702 5.77e+008 ga >> Lys6HN-HA 7.596 3.982 7.28e+008 ga >> Lys6HA-HN 3.982 7.596 1.16e+009 ga >> Phe7HN-Lys6HA 7.877 3.983 4.46e+008 ga >> Lys6HA-Phe7HN 3.982 7.876 5.52e+008 ga >> Arg9HN-Lys6HA 8.235 3.982 6.68e+008 ga >> Lys6HA-Arg9HN 3.982 8.235 7.75e+008 ga >> Asp10HN-Lys6HA 8.426 3.981 2.95e+008 ga >> Lys6HA-Asp10HN 3.982 8.425 3.38e+008 ga >> Lys6HA-Arg15HD2 3.982 2.960 8.50e+008 ga >> Lys6HA-HB1 3.982 1.843 1.76e+009 ga >> Lys6HB1-HA 1.843 3.982 2.26e+009 ga >> Lys6HN-HB1 7.596 1.843 1.79e+009 ga >> Lys6HB1-HN 1.842 7.596 3.16e+009 ga >> Phe7HA-Lys6HB1 4.311 1.845 8.68e+008 ga >> Lys6HB1-Phe7HA 1.845 4.310 1.92e+008 ga >> Phe7HN-Lys6HB1 7.877 1.845 1.37e+009 ga >> Lys6HB1-Phe7HN 1.844 7.876 8.39e+008 ga >> Lys6HB2-Ser5HB2 1.803 3.921 5.46e+008 ga >> Lys6HA-HB2 3.982 1.804 2.78e+009 ga >> Lys6HB2-HA 1.805 3.982 2.79e+009 ga >> Lys6HN-HB2 7.596 1.805 1.41e+009 ga >> Lys6HB2-HN 1.805 7.596 1.35e+009 ga >> Lys6HB2-Phe7HA 1.809 4.311 2.83e+008 ga >> Phe7HN-Lys6HB2 7.876 1.804 6.89e+008 ga >> Lys6HB2-Phe7HN 1.806 7.876 1.87e+009 ga >> Lys6HA-HD1 3.982 1.655 6.63e+008 ga >> Lys6HD1-HA 1.652 3.981 7.86e+008 ga >> Lys6HD1-HN 1.654 7.594 5.66e+008 ga >> Lys6HD1-Phe7HN 1.651 7.874 1.83e+008 ga >> Lys6HD2-Ser5HB2 1.587 3.921 3.83e+008 ga >> Lys6HN-HD2 7.597 1.587 3.45e+008 ga >> Lys6HD2-HN 1.583 7.595 2.39e+008 ga >> Lys6HD2-Phe7HA 1.585 4.309 1.86e+008 ga >> Lys6HD2-Phe7HB2 1.589 3.032 3.36e+008 ga >> Phe7HN-Lys6HD2 7.874 1.581 6.57e+008 ga >> Lys6HD2-Phe7HN 1.585 7.875 8.05e+008 ga >> Lys6HA-HG# 3.982 1.371 2.35e+009 ga >> Lys6HG#-HA 1.372 3.982 3.22e+009 ga >> Lys6HG#-HB1 1.369 1.841 2.74e+009 ga >> Lys6HG#-HN 1.361 7.596 1.01e+009 ga >> Lys6HG#-Phe7HA 1.355 4.311 4.26e+008 ga >> Lys6HG#-Phe7HN 1.359 7.877 7.16e+008 ga >> Lys6HG#-Phe8HN 1.372 8.236 3.86e+008 ga >> Lys6HG#-Arg9HB1 1.375 1.931 3.07e+008 ga >> Lys6HG#-Arg15HD2 1.360 2.957 3.15e+009 ga >> Lys6HN-Leu4HD1# 7.604 0.919 4.95e+007 ga >> Lys6HN-Leu4HD2# 7.598 0.830 9.02e+007 ga >> Leu4HN-Lys6HN 8.701 7.595 1.35e+008 ga >> Lys6HN-Leu4HN 7.598 8.703 8.45e+007 ga >> Lys6HN-Ser5HB1 7.596 3.954 1.57e+009 ga >> Ser5HN-Lys6HN 8.568 7.595 6.64e+008 ga >> Lys6HN-Ser5HN 7.595 8.568 7.00e+008 ga >> Phe7HN-Lys6HN 7.876 7.596 7.25e+008 ga >> Lys6HN-Phe7HN 7.596 7.875 9.16e+008 ga >> Phe8HN-Lys6HN 8.238 7.596 2.18e+008 ga >> Lys6HN-Phe8HN 7.597 8.238 2.46e+008 ga >> Lys6HN-Phe7HA 7.598 4.311 1.32e+008 ga >> Phe7HA-Lys6HN 4.312 7.597 1.83e+008 ga >> Phe7HD#-HA 6.953 4.310 1.33e+009 ga >> Phe7HA-HD# 4.311 6.953 1.80e+008 ga >> Phe7HN-HA 7.876 4.310 1.27e+009 ga >> Phe7HA-HN 4.311 7.876 1.26e+009 ga >> Phe7HZ-HA 7.009 4.309 2.77e+008 ga >> Phe7HA-HZ 4.312 7.009 1.12e+008 ga >> Phe7HA-Phe8HB# 4.311 3.121 1.09e+010 ga >> Phe7HA-Phe8HE# 4.311 7.198 2.08e+008 ga >> Phe8HN-Phe7HA 8.238 4.310 5.64e+008 ga >> Phe7HA-Phe8HN 4.310 8.238 7.01e+008 ga >> Phe7HA-Phe8HZ 4.314 7.167 5.92e+007 ga >> Asp10HN-Phe7HA 8.426 4.311 2.89e+008 ga >> Phe7HA-Asp10HN 4.310 8.425 3.41e+008 ga >> Phe11HE#-Phe7HA 7.048 4.310 3.10e+008 ga >> Phe7HA-Phe11HE# 4.312 7.047 1.68e+008 ga >> Phe7HA-Phe11HN 4.311 7.905 3.24e+008 ga >> Phe7HB1-Arg3HB2 3.174 1.819 8.89e+009 ga >> Phe7HB1-Arg3HG1 3.178 1.691 2.28e+009 ga >> Phe7HB1-Arg3HG2 3.178 1.609 3.11e+009 ga >> Phe7HB1-Leu4HA 3.170 4.130 1.22e+009 ga >> Phe7HB1-Ser5HA 3.174 4.065 4.45e+008 ga >> Phe7HB1-Ser5HB2 3.176 3.921 7.42e+008 ga >> Phe7HB1-Lys6HA 3.173 3.982 5.52e+008 ga >> Phe7HB1-Lys6HN 3.170 7.595 2.93e+008 ga >> Phe7HB1-HA 3.170 4.310 1.90e+009 ga >> Phe7HD#-HB1 6.952 3.169 1.80e+009 ga >> Phe7HB1-HD# 3.170 6.953 1.93e+008 ga >> Phe7HB1-HN 3.168 7.876 1.88e+009 ga >> Phe7HZ-HB1 7.009 3.170 3.91e+008 ga >> Phe7HB1-HZ 3.168 7.009 1.18e+008 ga >> Phe7HB1-Phe8HN 3.167 8.237 1.68e+009 ga >> Phe7HB1-Phe8HZ 3.163 7.165 8.21e+008 ga >> Phe7HB1-Asp10HN 3.171 8.426 3.43e+008 ga >> Phe7HB1-Ile12HN 3.179 7.666 1.16e+008 ga >> Phe7HB2-Leu4HA 3.032 4.131 1.26e+009 ga >> Phe7HB2-Ser5HA 3.034 4.066 2.06e+009 ga >> Ser5HN-Phe7HB2 8.567 3.033 7.63e+007 ga >> Phe7HB2-Ser5HN 3.032 8.570 5.18e+007 ga >> Lys6HA-Phe7HB2 3.983 3.030 4.47e+008 ga >> Phe7HB2-Lys6HA 3.033 3.981 1.48e+008 ga >> Lys6HN-Phe7HB2 7.597 3.030 1.55e+008 ga >> Phe7HB2-Lys6HN 3.032 7.595 1.67e+008 ga >> Phe7HA-HB2 4.310 3.031 1.19e+009 ga >> Phe7HB2-HA 3.032 4.310 1.72e+009 ga >> Phe7HD#-HB2 6.953 3.031 1.74e+009 ga >> Phe7HB2-HD# 3.033 6.953 1.90e+008 ga >> Phe7HN-HB2 7.876 3.031 1.62e+009 ga >> Phe7HB2-HN 3.032 7.876 1.80e+009 ga >> Phe7HZ-HB2 7.009 3.031 3.37e+008 ga >> Phe7HB2-HZ 3.035 7.010 1.16e+008 ga >> Phe8HE#-Phe7HB2 7.198 3.032 1.95e+008 ga >> Phe7HB2-Phe8HE# 3.033 7.195 1.20e+009 ga >> Phe8HN-Phe7HB2 8.239 3.032 1.25e+009 ga >> Phe7HB2-Phe8HN 3.032 8.238 1.32e+009 ga >> Phe8HZ-Phe7HB2 7.166 3.033 4.70e+007 ga >> Phe7HB2-Phe8HZ 3.042 7.165 2.22e+008 ga >> Phe7HB2-Asp10HN 3.033 8.425 9.38e+007 ga >> Phe7HD#-Leu4HG 6.950 1.701 1.40e+008 ga >> Phe7HD#-Ser5HA 6.951 4.066 5.86e+007 ga >> Phe7HD#-Ser5HN 6.954 8.570 3.80e+007 ga >> Phe7HD#-Lys6HB2 6.953 1.799 2.18e+008 ga >> Phe7HN-HD# 7.877 6.953 6.85e+007 ga >> Phe7HD#-HN 6.953 7.876 6.20e+008 ga >> Phe7HD#-Phe8HB# 6.952 3.121 4.10e+008 ga >> Phe8HN-Phe7HD# 8.240 6.953 7.25e+007 ga >> Phe7HD#-Phe8HN 6.952 8.239 5.55e+008 ga >> Phe7HD#-Asp10HN 6.952 8.426 6.88e+007 ga >> Phe7HD#-Phe11HA 6.954 4.178 7.24e+007 ga >> Phe7HN-Leu4HG 7.875 1.704 1.05e+008 ga >> Ser5HN-Phe7HN 8.568 7.876 1.80e+008 ga >> Phe7HN-Ser5HN 7.877 8.567 1.40e+008 ga >> Phe8HN-Phe7HN 8.238 7.876 9.94e+008 ga >> Phe7HN-Phe8HN 7.877 8.238 9.64e+008 ga >> Phe7HZ-HN 7.009 7.875 1.04e+008 ga >> Phe7HZ-Phe8HB# 7.011 3.122 1.29e+008 ga >> Phe7HZ-Phe8HN 7.009 8.240 1.01e+008 ga >> Phe7HZ-Phe11HA 7.010 4.180 9.21e+007 ga >> Phe7HZ-Phe11HN 7.010 7.905 7.74e+007 ga >> Phe7HZ-Ile12HG2# 7.010 0.777 4.81e+007 ga >> Phe7HZ-Phe8HA 7.009 4.127 3.05e+008 ga >> Phe8HA-Phe7HZ 4.128 7.009 1.35e+008 ga >> Phe8HA-HE# 4.124 7.198 1.33e+009 ga >> Phe8HN-HA 8.238 4.124 2.06e+009 ga >> Phe8HA-HN 4.125 8.238 1.91e+009 ga >> Phe8HA-HZ 4.125 7.166 3.23e+008 ga >> Asp10HN-Phe8HA 8.427 4.121 2.39e+008 ga >> Phe8HA-Asp10HN 4.125 8.424 1.82e+008 ga >> Phe11HE#-Phe8HA 7.048 4.124 5.15e+008 ga >> Phe8HA-Phe11HE# 4.125 7.048 1.97e+008 ga >> Phe11HN-Phe8HA 7.908 4.123 6.84e+008 ga >> Phe8HA-Phe11HN 4.124 7.907 1.29e+009 ga >> Phe8HA-Ile12HD# 4.123 0.738 3.43e+007 ga >> Phe8HA-Ile12HG2# 4.123 0.781 4.80e+008 ga >> Phe8HB#-Ser5HA 3.119 4.066 1.42e+009 ga >> Phe8HB#-Ser5HB2 3.113 3.923 2.43e+007 ga >> Ser5HN-Phe8HB# 8.567 3.117 1.20e+008 ga >> Phe8HB#-Ser5HN 3.120 8.568 1.26e+008 ga >> Phe8HB#-Lys6HA 3.114 3.981 1.21e+009 ga >> Phe8HB#-Lys6HN 3.121 7.593 1.14e+008 ga >> Phe8HB#-Phe7HN 3.121 7.876 3.92e+008 ga >> Phe8HB#-HA 3.119 4.123 3.79e+009 ga >> Phe8HE#-HB# 7.198 3.119 2.34e+009 ga >> Phe8HB#-HE# 3.120 7.198 1.58e+009 ga >> Phe8HN-HB# 8.238 3.119 5.20e+009 ga >> Phe8HB#-HN 3.120 8.237 4.87e+009 ga >> Phe8HZ-HB# 7.165 3.118 2.93e+008 ga >> Phe8HB#-HZ 3.120 7.166 3.04e+008 ga >> Phe8HB#-Arg9HA 3.116 3.798 4.01e+008 ga >> Asp10HN-Phe8HB# 8.426 3.118 1.63e+009 ga >> Phe8HB#-Asp10HN 3.120 8.425 2.26e+008 ga >> Phe11HE#-Phe8HB# 7.048 3.119 1.35e+008 ga >> Phe8HB#-Phe11HE# 3.125 7.045 5.97e+007 ga >> Phe8HB#-Phe11HN 3.120 7.908 2.90e+008 ga >> Phe8HB#-Ile12HN 3.121 7.666 1.46e+008 ga >>Phe8HB#-Leu13HD1# 3.118 0.867 9.92e+007 ga >>Phe8HD#-Leu13HD2# 7.092 0.821 2.44e+008 ga >> Ser5HN-Phe8HE# 8.569 7.197 7.01e+007 ga >> Phe8HE#-Ser5HN 7.200 8.568 8.79e+007 ga >> Phe8HE#-Phe7HN 7.200 7.877 1.46e+008 ga >> Phe8HN-HE# 8.238 7.198 6.07e+008 ga >> Phe8HE#-HN 7.198 8.237 8.31e+008 ga >> Asp10HN-Phe8HE# 8.426 7.198 8.42e+007 ga >> Phe8HE#-Asp10HN 7.200 8.424 1.05e+008 ga >> Phe11HN-Phe8HE# 7.906 7.198 3.16e+008 ga >> Phe8HE#-Phe11HN 7.200 7.907 1.76e+008 ga >> Ile12HN-Phe8HE# 7.666 7.201 1.01e+008 ga >> Phe8HE#-Ile12HN 7.199 7.664 2.11e+008 ga >> Phe8HE#-Leu13HN 7.201 7.929 1.01e+008 ga >> Phe8HE#-Arg15HD1 7.200 2.983 2.45e+008 ga >> Phe8HN-Ser5HB1 8.236 3.950 4.84e+008 ga >> Phe8HN-Ser5HB2 8.238 3.922 2.49e+007 ga >> Ser5HN-Phe8HN 8.567 8.239 1.65e+008 ga >> Phe8HN-Ser5HN 8.240 8.569 9.86e+007 ga >> Phe8HN-Phe11HB1 8.239 2.892 2.17e+008 ga >> Phe8HN-Ile12HG2# 8.239 0.780 7.34e+007 ga >> Phe8HN-Ile12HN 8.237 7.664 1.51e+008 ga >> Phe8HZ-Ser5HN 7.163 8.568 5.58e+007 ga >> Phe8HN-HZ 8.237 7.166 1.16e+008 ga >> Phe8HZ-HN 7.165 8.237 1.31e+008 ga >> Phe8HZ-Phe11HN 7.167 7.907 7.13e+008 ga >> Phe8HZ-Arg15HD1 7.166 2.988 1.39e+008 ga >> Arg9HA-Lys6HA 3.798 3.979 3.05e+008 ga >> Arg9HA-Phe7HA 3.804 4.314 7.81e+007 ga >> Arg9HA-Phe7HN 3.801 7.881 6.07e+008 ga >> Phe8HE#-Arg9HA 7.198 3.799 2.61e+008 ga >> Arg9HA-Phe8HE# 3.800 7.197 1.94e+008 ga >> Phe8HZ-Arg9HA 7.165 3.799 8.55e+007 ga >> Arg9HA-Phe8HZ 3.799 7.166 7.01e+007 ga >> Arg9HA-HE 3.802 7.400 9.88e+007 ga >> Arg9HN-HA 8.235 3.799 1.46e+009 ga >> Arg9HA-HN 3.799 8.234 1.44e+009 ga >> Arg9HA-Asp10HA 3.800 4.269 2.84e+008 ga >> Asp10HN-Arg9HA 8.426 3.798 5.53e+008 ga >> Arg9HA-Asp10HN 3.799 8.425 5.64e+008 ga >> Arg9HA-Phe11HB1 3.802 2.886 8.98e+007 ga >> Ile12HN-Arg9HA 7.664 3.798 4.97e+008 ga >> Arg9HA-Ile12HN 3.798 7.664 4.63e+008 ga >> Leu13HN-Arg9HA 7.929 3.798 6.28e+008 ga >> Arg9HA-Leu13HN 3.799 7.929 4.24e+008 ga >> Arg9HB1-Ser5HB2 1.932 3.920 1.09e+008 ga >> Lys6HA-Arg9HB1 3.982 1.928 1.75e+009 ga >> Arg9HB1-Lys6HA 1.929 3.981 2.05e+009 ga >> Phe7HA-Arg9HB1 4.309 1.924 1.07e+008 ga >> Arg9HB1-Phe7HA 1.927 4.310 1.28e+008 ga >> Arg9HB1-Phe7HN 1.924 7.876 1.91e+009 ga >> Arg9HA-HB1 3.799 1.928 3.98e+009 ga >> Arg9HB1-HA 1.928 3.798 4.14e+009 ga >> Arg9HD#-HB1 3.171 1.930 3.55e+009 ga >> Arg9HB1-HD# 1.928 3.183 3.61e+009 ga >> Arg9HN-HB1 8.235 1.929 3.22e+009 ga >> Arg9HB1-HN 1.928 8.234 3.87e+009 ga >> Asp10HA-Arg9HB1 4.268 1.929 5.72e+008 ga >> Arg9HB1-Asp10HA 1.929 4.267 7.38e+008 ga >> Asp10HN-Arg9HB1 8.426 1.928 1.57e+009 ga >> Arg9HB1-Asp10HN 1.929 8.425 2.00e+009 ga >> Arg9HB2-Phe7HB1 1.758 3.164 4.05e+009 ga >> Arg9HA-HB2 3.799 1.761 1.80e+009 ga >> Arg9HB2-HA 1.761 3.798 2.14e+009 ga >> Arg9HB1-HB2 1.928 1.757 3.49e+009 ga >> Arg9HB2-HB1 1.759 1.930 3.12e+009 ga >> Arg9HD#-HB2 3.170 1.759 1.75e+009 ga >> Arg9HB2-HD# 1.759 3.182 1.95e+008 ga >> Arg9HN-HB2 8.235 1.758 1.10e+009 ga >> Arg9HB2-HN 1.759 8.234 1.36e+009 ga >> Arg9HB2-Asp10HA 1.765 4.268 9.81e+008 ga >> Asp10HN-Arg9HB2 8.426 1.755 3.94e+008 ga >> Arg9HB2-Asp10HN 1.762 8.425 4.86e+008 ga >> Ile12HA-Arg9HB2 3.711 1.760 3.80e+008 ga >> Arg9HB2-Ile12HA 1.756 3.710 4.99e+008 ga >> Arg9HD#-HA 3.179 3.799 8.42e+008 ga >> Arg9HD#-HE 3.175 7.403 5.62e+008 ga >>Arg9HD#-Leu13HD1# 3.170 0.867 5.18e+008 ga >> Arg9HE-HB1 7.402 1.933 2.98e+008 ga >> Arg9HE-HB2 7.401 1.759 2.27e+008 ga >> Arg9HE-Asp10HA 7.400 4.270 5.87e+007 ga >> Arg9HE-Phe11HA 7.401 4.177 1.22e+008 ga >> Lys6HA-Arg9HG# 3.982 1.574 7.78e+008 ga >> Arg9HG#-Lys6HA 1.574 3.981 1.07e+009 ga >> Arg9HG#-Phe7HB1 1.572 3.169 4.07e+009 ga >> Arg9HA-HG# 3.799 1.568 7.60e+008 ga >> Arg9HG#-HA 1.571 3.798 1.40e+009 ga >> Arg9HG#-HB1 1.571 1.931 2.42e+009 ga >> Arg9HD#-HG# 3.171 1.571 3.54e+009 ga >> Arg9HG#-HD# 1.572 3.182 6.89e+008 ga >> Arg9HE-HG# 7.401 1.574 6.61e+008 ga >> Arg9HG#-HE 1.575 7.402 2.10e+008 ga >> Arg9HN-HG# 8.234 1.571 7.23e+008 ga >> Arg9HG#-HN 1.573 8.234 9.93e+008 ga >> Asp10HA-Arg9HG# 4.269 1.570 1.80e+008 ga >> Arg9HG#-Asp10HA 1.575 4.268 2.94e+008 ga >> Asp10HN-Arg9HG# 8.426 1.568 4.24e+008 ga >> Arg9HG#-Asp10HN 1.572 8.425 4.26e+008 ga >> Arg9HG#-Arg15HD2 1.576 2.957 3.46e+010 ga >> Asp10HN-Arg9HN 8.426 8.235 1.03e+009 ga >> Arg9HN-Asp10HN 8.235 8.425 1.08e+009 ga >> Arg9HN-Phe11HE# 8.232 7.048 4.11e+007 ga >> Asp10HA-Phe8HE# 4.265 7.197 4.52e+007 ga >> Arg9HN-Asp10HA 8.235 4.268 1.87e+008 ga >> Asp10HA-Arg9HN 4.268 8.234 2.14e+008 ga >> Asp10HN-HA 8.426 4.269 1.41e+009 ga >> Asp10HA-HN 4.269 8.425 1.49e+009 ga >> Phe11HE#-Asp10HA 7.048 4.271 1.13e+008 ga >> Asp10HA-Phe11HE# 4.266 7.047 7.74e+007 ga >> Phe11HN-Asp10HA 7.910 4.268 1.04e+009 ga >> Asp10HA-Phe11HN 4.268 7.908 5.55e+008 ga >> Asp10HA-Ile12HN 4.269 7.662 5.24e+008 ga >> Asp10HA-Leu13HB1 4.269 1.767 6.83e+008 ga >> Asp10HA-Leu13HN 4.269 7.926 5.50e+008 ga >>Asp10HA-Gln14HE2# 4.269 7.399 1.28e+008 ga >> Asp10HB1-Lys6HA 2.606 3.983 9.56e+007 ga >> Asp10HB1-Phe7HA 2.608 4.310 6.81e+008 ga >> Asp10HB1-Phe8HA 2.607 4.125 1.50e+008 ga >> Asp10HB1-Phe8HE# 2.610 7.199 1.31e+008 ga >> Asp10HB1-Arg9HA 2.602 3.796 1.44e+008 ga >> Asp10HB1-Arg9HB1 2.611 1.929 4.03e+008 ga >> Asp10HB1-Arg9HN 2.607 8.235 3.06e+008 ga >> Asp10HB1-HA 2.608 4.269 2.10e+009 ga >> Asp10HB1-HN 2.609 8.425 1.77e+009 ga >> Asp10HB1-Phe11HA 2.608 4.178 7.19e+008 ga >>Asp10HB1-Phe11HE# 2.611 7.048 1.49e+008 ga >> Asp10HB1-Phe11HN 2.609 7.907 1.11e+009 ga >> Asp10HB1-Ile12HN 2.608 7.664 2.27e+008 ga >>Asp10HB1-Leu13HD1# 2.608 0.870 1.17e+008 ga >> Phe7HA-Asp10HB2 4.310 2.326 2.26e+008 ga >> Asp10HB2-Phe7HA 2.321 4.310 4.82e+008 ga >> Asp10HB2-Arg9HA 2.315 3.798 9.56e+007 ga >> Asp10HB2-Arg9HN 2.318 8.235 2.13e+008 ga >> Asp10HA-HB2 4.268 2.326 9.65e+008 ga >> Asp10HB2-HA 2.321 4.269 2.37e+009 ga >> Asp10HB2-HB1 2.322 2.612 2.63e+008 ga >> Asp10HN-HB2 8.426 2.326 5.81e+008 ga >> Asp10HB2-HN 2.321 8.425 1.52e+009 ga >> Asp10HB2-Phe11HA 2.319 4.177 2.52e+008 ga >> Phe11HN-Asp10HB2 7.909 2.316 3.16e+008 ga >> Asp10HB2-Phe11HN 2.321 7.908 9.80e+008 ga >> Phe11HA-Phe8HE# 4.179 7.200 2.91e+008 ga >> Phe11HA-Phe8HZ 4.176 7.166 6.55e+007 ga >> Phe11HA-Arg9HN 4.172 8.230 1.23e+008 ga >> Asp10HN-Phe11HA 8.426 4.179 1.82e+008 ga >> Phe11HA-Asp10HN 4.179 8.425 1.93e+008 ga >> Phe11HE#-HA 7.048 4.178 1.59e+009 ga >> Phe11HA-HE# 4.178 7.048 5.51e+008 ga >> Phe11HN-HA 7.908 4.178 1.66e+009 ga >> Phe11HA-HN 4.179 7.907 1.51e+009 ga >> Ile12HN-Phe11HA 7.664 4.178 1.10e+009 ga >> Phe11HA-Ile12HN 4.179 7.664 8.59e+008 ga >>Phe11HA-Gln14HE2# 4.177 7.399 1.19e+008 ga >> Phe11HB1-Phe7HZ 2.888 7.009 6.77e+007 ga >> Phe11HB1-Phe8HA 2.887 4.123 1.15e+009 ga >> Phe8HE#-Phe11HB1 7.200 2.889 3.00e+008 ga >> Phe11HB1-Phe8HE# 2.888 7.200 3.23e+008 ga >> Phe11HB1-Phe8HZ 2.889 7.167 7.27e+007 ga >> Phe11HB1-Arg9HN 2.888 8.234 1.75e+008 ga >> Phe11HB1-Asp10HA 2.884 4.267 9.59e+007 ga >> Phe11HB1-Asp10HN 2.887 8.426 2.08e+008 ga >> Phe11HB1-HA 2.887 4.178 2.13e+009 ga >> Phe11HE#-HB1 7.048 2.888 1.20e+009 ga >> Phe11HB1-HE# 2.887 7.048 6.08e+008 ga >> Phe11HN-HB1 7.908 2.887 1.33e+009 ga >> Phe11HB1-HN 2.887 7.907 1.89e+009 ga >> Ile12HA-Phe11HB1 3.710 2.893 3.24e+008 ga >> Phe11HB1-Ile12HA 2.887 3.710 2.18e+008 ga >> Ile12HN-Phe11HB1 7.666 2.888 7.80e+008 ga >> Phe11HB1-Ile12HN 2.887 7.665 9.06e+008 ga >> Phe11HB2-Phe7HA 2.713 4.310 7.46e+007 ga >> Phe7HZ-Phe11HB2 7.009 2.709 4.29e+007 ga >> Phe11HB2-Phe7HZ 2.714 7.009 6.61e+007 ga >> Phe8HA-Phe11HB2 4.123 2.708 1.68e+008 ga >> Phe11HB2-Phe8HA 2.713 4.123 9.18e+008 ga >> Phe8HE#-Phe11HB2 7.199 2.708 6.07e+007 ga >> Phe11HB2-Phe8HE# 2.713 7.200 3.47e+008 ga >> Phe11HB2-Phe8HN 2.710 8.236 1.37e+008 ga >> Phe11HB2-Phe8HZ 2.709 7.167 1.06e+008 ga >> Phe11HB2-Asp10HA 2.716 4.269 1.85e+008 ga >> Phe11HB2-Asp10HN 2.714 8.425 2.79e+008 ga >> Phe11HA-HB2 4.178 2.710 5.85e+008 ga >> Phe11HB2-HA 2.713 4.178 2.52e+009 ga >> Phe11HE#-HB2 7.049 2.710 4.20e+008 ga >> Phe11HB2-HE# 2.713 7.048 6.11e+008 ga >> Phe11HN-HB2 7.907 2.710 4.52e+008 ga >> Phe11HB2-HN 2.713 7.907 1.97e+009 ga >> Phe11HB2-Ile12HA 2.711 3.711 2.08e+008 ga >> Phe11HB2-Ile12HB 2.712 1.909 2.71e+008 ga >>Phe11HB2-Ile12HD# 2.709 0.740 1.91e+008 ga >> Ile12HN-Phe11HB2 7.666 2.710 1.91e+008 ga >> Phe11HB2-Ile12HN 2.713 7.666 8.07e+008 ga >> Phe11HE#-Phe7HB2 7.049 3.031 1.18e+008 ga >> Phe11HE#-Phe8HN 7.047 8.237 8.60e+007 ga >> Phe11HE#-Arg9HA 7.050 3.801 7.49e+007 ga >> Phe11HE#-Asp10HN 7.048 8.425 1.18e+008 ga >> Phe11HN-HE# 7.908 7.048 2.47e+008 ga >> Phe11HE#-HN 7.048 7.907 7.23e+008 ga >> Ile12HN-Phe11HE# 7.666 7.050 1.67e+008 ga >> Phe11HE#-Ile12HN 7.048 7.665 4.63e+008 ga >>Phe11HE#-Arg15HD1 7.049 2.985 1.38e+007 ga >>Phe11HE#-Arg15HD2 7.050 2.956 2.94e+008 ga >> Arg9HN-Phe11HN 8.236 7.906 4.94e+008 ga >> Phe11HN-Arg9HN 7.906 8.235 5.41e+008 ga >> Asp10HN-Phe11HN 8.426 7.907 1.11e+009 ga >> Phe11HN-Asp10HN 7.908 8.426 1.09e+009 ga >> Ile12HA-Phe8HA 3.710 4.123 3.54e+008 ga >> Phe8HE#-Ile12HA 7.200 3.711 1.98e+008 ga >> Ile12HA-Phe8HE# 3.711 7.199 1.77e+008 ga >> Phe8HZ-Ile12HA 7.166 3.710 6.29e+007 ga >> Ile12HA-Phe8HZ 3.710 7.166 4.96e+007 ga >> Ile12HA-Asp10HA 3.710 4.271 7.75e+007 ga >> Ile12HA-Phe11HA 3.711 4.178 2.32e+008 ga >> Phe11HE#-Ile12HA 7.048 3.711 3.70e+008 ga >> Ile12HA-Phe11HE# 3.711 7.047 1.71e+008 ga >> Ile12HN-HA 7.665 3.710 1.68e+009 ga >> Ile12HA-HN 3.711 7.665 1.62e+009 ga >> Ile12HA-Leu13HA 3.713 4.054 5.40e+009 ga >> Leu13HN-Ile12HA 7.930 3.710 9.18e+008 ga >> Ile12HA-Leu13HN 3.710 7.930 8.85e+008 ga >> Ile12HA-Arg15HD2 3.710 2.958 1.70e+008 ga >> Ile12HA-Lys16HN 3.710 8.036 6.23e+007 ga >> Phe8HE#-Ile12HB 7.199 1.910 4.84e+008 ga >> Ile12HB-Phe8HE# 1.911 7.198 4.92e+008 ga >> Ile12HB-Phe8HZ 1.906 7.166 1.64e+008 ga >> Phe11HB1-Ile12HB 2.887 1.910 4.35e+008 ga >> Ile12HB-Phe11HB1 1.908 2.893 3.81e+008 ga >> Phe11HE#-Ile12HB 7.048 1.909 2.85e+008 ga >> Ile12HB-Phe11HE# 1.909 7.049 1.34e+008 ga >> Ile12HA-HB 3.711 1.908 1.54e+009 ga >> Ile12HB-HA 1.907 3.710 1.77e+009 ga >> Ile12HN-HB 7.664 1.911 4.17e+009 ga >> Ile12HB-HN 1.911 7.665 1.76e+009 ga >> Leu13HA-Ile12HB 4.056 1.910 3.30e+008 ga >> Ile12HB-Leu13HA 1.909 4.055 6.43e+008 ga >> Leu13HN-Ile12HB 7.930 1.907 2.09e+009 ga >> Ile12HB-Leu13HN 1.907 7.929 1.87e+009 ga >> Ile12HD#-Phe7HB1 0.740 3.163 2.29e+008 ga >> Phe7HD#-Ile12HD# 6.961 0.735 2.12e+008 ga >> Ile12HD#-Phe7HD# 0.736 6.955 2.80e+008 ga >> Phe7HZ-Ile12HD# 7.008 0.739 2.69e+008 ga >> Ile12HD#-Phe7HZ 0.739 7.009 9.51e+007 ga >> Phe8HB#-Ile12HD# 3.117 0.740 4.22e+008 ga >> Ile12HD#-Phe8HB# 0.739 3.118 4.29e+008 ga >> Phe8HD#-Ile12HD# 7.090 0.737 1.58e+008 ga >> Ile12HD#-Phe8HD# 0.741 7.092 1.18e+008 ga >> Phe8HE#-Ile12HD# 7.199 0.739 5.57e+008 ga >> Ile12HD#-Phe8HE# 0.740 7.198 6.62e+008 ga >> Phe8HZ-Ile12HD# 7.165 0.739 3.37e+008 ga >> Ile12HD#-Phe8HZ 0.741 7.166 3.26e+008 ga >> Arg9HA-Ile12HD# 3.799 0.740 4.43e+008 ga >> Ile12HD#-Arg9HA 0.740 3.798 6.58e+008 ga >> Ile12HD#-Arg9HB2 0.741 1.763 3.02e+008 ga >> Ile12HD#-Arg9HN 0.740 8.236 2.07e+008 ga >> Ile12HD#-Asp10HA 0.739 4.267 3.93e+007 ga >> Ile12HD#-Asp10HN 0.742 8.425 6.38e+007 ga >> Ile12HD#-Phe11HA 0.741 4.178 1.61e+008 ga >>Phe11HB1-Ile12HD# 2.892 0.740 3.71e+008 ga >>Ile12HD#-Phe11HB1 0.739 2.890 2.77e+008 ga >>Phe11HE#-Ile12HD# 7.050 0.738 4.34e+008 ga >>Ile12HD#-Phe11HE# 0.740 7.048 2.37e+008 ga >> Ile12HD#-Phe11HN 0.740 7.912 4.15e+008 ga >> Ile12HA-HD# 3.711 0.740 1.76e+009 ga >> Ile12HD#-HA 0.740 3.710 2.39e+009 ga >> Ile12HB-HD# 1.907 0.739 1.44e+009 ga >> Ile12HD#-HB 0.741 1.907 1.94e+009 ga >> Ile12HG11-HD# 1.469 0.739 2.23e+009 ga >> Ile12HD#-HG11 0.740 1.472 3.04e+009 ga >> Ile12HN-HD# 7.667 0.739 6.63e+008 ga >> Ile12HD#-HN 0.741 7.666 9.46e+008 ga >> Ile12HD#-Leu13HA 0.741 4.050 2.65e+008 ga >> Ile12HD#-Leu13HG 0.740 1.612 2.09e+008 ga >> Leu13HN-Ile12HD# 7.929 0.739 4.73e+008 ga >> Ile12HD#-Leu13HN 0.740 7.929 2.35e+008 ga >>Ile12HD#-Arg15HD1 0.740 2.983 3.72e+008 ga >>Ile12HD#-Arg15HD2 0.742 2.958 1.30e+007 ga >>Ile12HG11-Ser5HB2 1.467 3.920 1.38e+008 ga >>Ile12HG11-Phe8HE# 1.469 7.198 4.94e+008 ga >> Ile12HG11-Phe8HN 1.469 8.238 1.19e+008 ga >> Ile12HG11-Phe8HZ 1.468 7.166 2.16e+008 ga >> Ile12HG11-Arg9HA 1.471 3.798 3.94e+008 ga >>Ile12HG11-Asp10HA 1.475 4.267 1.50e+008 ga >>Ile12HG11-Phe11HA 1.469 4.178 4.52e+008 ga >>Ile12HG11-Phe11HB1 1.471 2.890 2.93e+008 ga >>Ile12HG11-Phe11HB2 1.465 2.709 1.01e+008 ga >>Ile12HG11-Phe11HE# 1.469 7.048 2.31e+008 ga >> Ile12HA-HG11 3.711 1.472 1.74e+009 ga >> Ile12HG11-HA 1.470 3.710 2.05e+009 ga >> Ile12HG11-HB 1.469 1.907 1.83e+009 ga >> Ile12HG11-HN 1.471 7.665 1.30e+009 ga >>Ile12HG12-Phe8HD# 1.171 7.091 4.67e+007 ga >>Ile12HG12-Phe8HE# 1.169 7.198 4.03e+008 ga >> Ile12HG12-Phe8HN 1.165 8.237 2.68e+008 ga >> Ile12HG12-Phe8HZ 1.165 7.166 1.47e+008 ga >> Ile12HG12-Arg9HA 1.168 3.798 5.68e+008 ga >>Ile12HG12-Asp10HN 1.156 8.425 3.14e+008 ga >>Ile12HG12-Phe11HB1 1.166 2.891 4.26e+008 ga >>Ile12HG12-Phe11HE# 1.169 7.048 3.17e+008 ga >> Ile12HG12-HA 1.171 3.710 1.79e+009 ga >> Ile12HG12-HB 1.172 1.907 1.21e+009 ga >> Ile12HG12-HN 1.171 7.666 1.41e+009 ga >>Ile12HG12-Leu13HN 1.170 7.928 9.26e+008 ga >>Phe8HB#-Ile12HG2# 3.120 0.781 1.41e+008 ga >>Ile12HG2#-Phe8HB# 0.777 3.124 2.97e+008 ga >>Phe8HD#-Ile12HG2# 7.093 0.779 9.44e+007 ga >>Ile12HG2#-Phe8HD# 0.779 7.092 1.11e+008 ga >>Phe8HE#-Ile12HG2# 7.199 0.780 3.58e+008 ga >>Ile12HG2#-Phe8HE# 0.781 7.198 4.39e+008 ga >> Phe8HZ-Ile12HG2# 7.165 0.780 3.15e+008 ga >> Ile12HG2#-Phe8HZ 0.781 7.165 3.11e+008 ga >> Arg9HA-Ile12HG2# 3.799 0.780 3.84e+008 ga >> Ile12HG2#-Arg9HA 0.780 3.798 6.12e+008 ga >> Ile12HG2#-Arg9HN 0.781 8.237 1.32e+008 ga >>Asp10HA-Ile12HG2# 4.270 0.781 1.67e+008 ga >>Ile12HG2#-Asp10HA 0.781 4.267 7.50e+007 ga >>Ile12HG2#-Asp10HN 0.781 8.426 7.26e+007 ga >>Ile12HG2#-Phe11HA 0.782 4.179 1.44e+008 ga >>Phe11HB2-Ile12HG2# 2.715 0.781 1.32e+008 ga >>Ile12HG2#-Phe11HB2 0.782 2.711 6.40e+007 ga >>Phe11HE#-Ile12HG2# 7.048 0.780 2.48e+008 ga >>Ile12HG2#-Phe11HE# 0.780 7.048 1.41e+008 ga >> Ile12HA-HG2# 3.711 0.780 2.38e+009 ga >> Ile12HG2#-HA 0.780 3.710 3.65e+009 ga >> Ile12HB-HG2# 1.906 0.780 3.28e+009 ga >> Ile12HG2#-HB 0.781 1.907 4.46e+009 ga >> Ile12HG11-HG2# 1.470 0.780 1.75e+009 ga >> Ile12HG2#-HG11 0.781 1.471 2.52e+009 ga >> Ile12HN-HG2# 7.665 0.780 1.03e+009 ga >> Ile12HG2#-HN 0.781 7.665 1.58e+009 ga >>Leu13HA-Ile12HG2# 4.052 0.780 9.25e+008 ga >>Ile12HG2#-Leu13HA 0.780 4.051 9.99e+008 ga >>Leu13HB1-Ile12HG2# 1.766 0.780 5.79e+008 ga >>Ile12HG2#-Leu13HB1 0.781 1.766 6.49e+008 ga >>Ile12HG2#-Leu13HG 0.781 1.612 1.08e+009 ga >>Leu13HN-Ile12HG2# 7.930 0.780 9.10e+008 ga >>Ile12HG2#-Leu13HN 0.780 7.930 1.29e+009 ga >>Arg15HD1-Ile12HG2# 2.989 0.781 2.13e+008 ga >>Ile12HG2#-Arg15HD1 0.784 2.988 8.36e+007 ga >>Ile12HG2#-Arg15HD2 0.782 2.958 1.22e+008 ga >>Ile12HG2#-Lys16HA 0.780 4.212 4.64e+007 ga >>Lys16HE#-Ile12HG2# 2.897 0.780 2.96e+008 ga >>Ile12HG2#-Lys16HE# 0.780 2.899 3.37e+008 ga >>Lys16HN-Ile12HG2# 8.040 0.784 1.10e+008 ga >>Ile12HG2#-Lys16HN 0.780 8.034 8.12e+007 ga >> Ile12HN-Arg9HB2 7.655 1.762 2.51e+009 ga >> Ile12HN-Arg9HN 7.666 8.234 1.48e+008 ga >> Asp10HN-Ile12HN 8.426 7.666 2.42e+008 ga >> Ile12HN-Asp10HN 7.665 8.425 2.43e+008 ga >> Ile12HN-Phe11HN 7.665 7.911 1.93e+009 ga >> Ile12HN-Leu13HA 7.661 4.051 1.59e+009 ga >> Leu13HN-Ile12HN 7.929 7.663 2.89e+009 ga >> Ile12HN-Leu13HN 7.663 7.929 1.85e+009 ga >> Leu13HA-Arg9HE 4.046 7.402 7.15e+007 ga >> Leu13HN-HA 7.930 4.052 1.45e+009 ga >> Leu13HA-HN 4.052 7.930 1.48e+009 ga >> Leu13HA-Gln14HN 4.052 7.661 1.57e+009 ga >> Lys16HN-Leu13HA 8.035 4.048 2.45e+008 ga >> Leu13HA-Lys16HN 4.049 8.034 2.23e+008 ga >> Phe8HE#-Leu13HB1 7.199 1.769 7.58e+008 ga >> Leu13HB1-Phe8HE# 1.768 7.197 4.07e+008 ga >> Leu13HB1-Phe8HZ 1.774 7.165 1.82e+008 ga >> Leu13HA-HB1 4.053 1.769 3.53e+009 ga >> Leu13HB1-HA 1.768 4.053 3.06e+009 ga >> Leu13HB1-HD2# 1.773 0.821 3.15e+009 ga >> Leu13HN-HB1 7.930 1.768 1.80e+009 ga >> Leu13HB1-HN 1.768 7.930 2.19e+009 ga >> Leu13HB1-Gln14HN 1.764 7.660 1.54e+009 ga >> Arg9HA-Leu13HB2 3.800 1.512 1.15e+009 ga >> Leu13HB2-Arg9HA 1.515 3.798 6.37e+008 ga >> Asp10HA-Leu13HB2 4.268 1.513 4.07e+008 ga >> Leu13HB2-Asp10HA 1.514 4.267 5.62e+008 ga >> Leu13HA-HB2 4.052 1.513 1.59e+009 ga >> Leu13HB2-HA 1.514 4.051 2.81e+009 ga >> Leu13HB2-HB1 1.513 1.768 6.89e+009 ga >> Leu13HB2-HG 1.510 1.618 2.35e+009 ga >> Leu13HN-HB2 7.930 1.512 1.91e+009 ga >> Leu13HB2-HN 1.515 7.930 2.09e+009 ga >> Leu13HB2-Gln14HN 1.512 7.661 6.89e+008 ga >> Leu13HD1#-Lys6HA 0.868 3.982 9.78e+007 ga >> Leu13HD1#-Phe7HN 0.868 7.875 3.06e+008 ga >>Phe8HD#-Leu13HD1# 7.094 0.867 9.45e+007 ga >>Leu13HD1#-Phe8HD# 0.867 7.091 6.72e+007 ga >>Phe8HE#-Leu13HD1# 7.198 0.867 2.06e+008 ga >>Leu13HD1#-Phe8HE# 0.867 7.197 2.74e+008 ga >> Phe8HZ-Leu13HD1# 7.165 0.867 2.35e+008 ga >> Leu13HD1#-Phe8HZ 0.867 7.165 2.53e+008 ga >> Arg9HA-Leu13HD1# 3.799 0.867 6.02e+008 ga >> Leu13HD1#-Arg9HA 0.868 3.799 9.45e+008 ga >>Arg9HB1-Leu13HD1# 1.925 0.867 6.03e+008 ga >>Leu13HD1#-Arg9HB1 0.867 1.926 7.96e+008 ga >> Leu13HD1#-Arg9HE 0.868 7.402 9.57e+007 ga >>Leu13HD1#-Arg9HG# 0.867 1.572 4.76e+009 ga >> Arg9HN-Leu13HD1# 8.235 0.868 1.01e+008 ga >> Leu13HD1#-Arg9HN 0.868 8.235 1.98e+008 ga >>Asp10HA-Leu13HD1# 4.269 0.867 4.84e+008 ga >>Leu13HD1#-Asp10HA 0.868 4.268 6.72e+008 ga >>Asp10HN-Leu13HD1# 8.426 0.868 9.12e+007 ga >>Leu13HD1#-Asp10HN 0.867 8.425 1.42e+008 ga >>Leu13HD1#-Ile12HA 0.865 3.708 1.31e+008 ga >> Leu13HA-HD1# 4.052 0.867 1.14e+009 ga >> Leu13HD1#-HA 0.868 4.051 1.55e+009 ga >> Leu13HB1-HD1# 1.766 0.867 2.82e+009 ga >> Leu13HD1#-HB1 0.868 1.767 3.30e+009 ga >> Leu13HB2-HD1# 1.515 0.867 2.53e+009 ga >> Leu13HD1#-HB2 0.868 1.512 2.39e+009 ga >> Leu13HG-HD1# 1.613 0.866 3.53e+009 ga >> Leu13HD1#-HG 0.868 1.617 3.20e+009 ga >> Leu13HN-HD1# 7.930 0.867 6.73e+008 ga >> Leu13HD1#-HN 0.868 7.930 9.44e+008 ga >>Gln14HN-Leu13HD1# 7.661 0.866 3.83e+008 ga >>Leu13HD1#-Gln14HN 0.867 7.662 5.82e+008 ga >>Leu13HD1#-Arg15HD1 0.866 2.981 3.00e+006 ga >>Leu13HD1#-Arg15HD2 0.869 2.958 2.69e+008 ga >>Lys16HE#-Leu13HD1# 2.903 0.865 6.30e+007 ga >>Leu13HD1#-Lys16HE# 0.866 2.902 1.05e+008 ga >> Leu13HD2#-Lys6HA 0.819 3.983 4.00e+008 ga >> Arg9HA-Leu13HD2# 3.800 0.814 2.49e+008 ga >> Leu13HD2#-Arg9HA 0.816 3.798 4.05e+008 ga >> Leu13HD2#-Arg9HE 0.817 7.402 5.47e+007 ga >>Asp10HA-Leu13HD2# 4.269 0.815 1.72e+008 ga >>Leu13HD2#-Asp10HA 0.816 4.267 2.12e+008 ga >>Leu13HD2#-Asp10HN 0.820 8.425 7.61e+007 ga >>Leu13HD2#-Ile12HA 0.816 3.709 3.37e+008 ga >>Ile12HB-Leu13HD2# 1.908 0.813 6.44e+008 ga >>Leu13HD2#-Ile12HB 0.816 1.908 8.26e+008 ga >> Leu13HA-HD2# 4.052 0.816 3.72e+009 ga >> Leu13HD2#-HA 0.816 4.052 5.14e+009 ga >> Leu13HB2-HD2# 1.515 0.815 2.19e+009 ga >> Leu13HD2#-HB2 0.816 1.513 2.83e+009 ga >> Leu13HG-HD2# 1.612 0.815 3.98e+009 ga >> Leu13HD2#-HG 0.817 1.613 5.25e+009 ga >> Leu13HN-HD2# 7.931 0.815 7.01e+008 ga >> Leu13HD2#-HN 0.816 7.930 1.03e+009 ga >>Gln14HN-Leu13HD2# 7.661 0.815 4.62e+008 ga >>Leu13HD2#-Gln14HN 0.816 7.662 6.89e+008 ga >>Leu13HD2#-Arg15HD1 0.820 2.980 1.79e+008 ga >>Lys16HE#-Leu13HD2# 2.900 0.815 1.48e+008 ga >>Leu13HD2#-Lys16HE# 0.815 2.902 2.53e+008 ga >>Leu13HD2#-Lys16HN 0.815 8.036 5.21e+007 ga >> Arg9HA-Leu13HG 3.799 1.610 5.38e+008 ga >> Leu13HG-Arg9HA 1.610 3.797 6.59e+008 ga >> Asp10HA-Leu13HG 4.270 1.611 3.28e+008 ga >> Leu13HG-Asp10HA 1.610 4.268 4.54e+008 ga >> Ile12HA-Leu13HG 3.711 1.613 4.64e+008 ga >> Leu13HG-Ile12HA 1.611 3.710 7.13e+008 ga >> Leu13HA-HG 4.051 1.615 3.13e+009 ga >> Leu13HG-HA 1.609 4.050 2.39e+009 ga >> Leu13HN-HG 7.930 1.614 1.69e+009 ga >> Leu13HG-HN 1.614 7.930 1.88e+009 ga >> Leu13HN-Gln14HA 7.929 4.106 5.15e+008 ga >>Gln14HA-Leu13HD1# 4.102 0.867 3.39e+007 ga >> Gln14HE2#-HA 7.400 4.100 1.15e+008 ga >> Gln14HA-HE2# 4.102 7.400 9.14e+007 ga >> Gln14HN-HA 7.658 4.102 4.36e+009 ga >> Gln14HA-HN 4.103 7.659 4.01e+009 ga >> Lys16HN-Gln14HA 8.034 4.102 2.33e+008 ga >> Gln14HA-Lys16HN 4.102 8.035 1.07e+008 ga >> Gln14HB1-Phe7HZ 2.010 7.009 3.59e+007 ga >> Gln14HB1-Phe8HE# 2.009 7.198 8.86e+007 ga >> Gln14HB1-Phe8HZ 2.008 7.166 3.55e+007 ga >> Gln14HB1-Phe11HA 2.010 4.177 4.97e+008 ga >> Gln14HB1-HA 2.012 4.102 3.15e+009 ga >> Gln14HB1-HB2 2.011 1.936 8.47e+009 ga >> Gln14HB1-HE2# 2.012 7.400 8.40e+007 ga >> Gln14HB1-HG1 2.014 2.285 1.04e+008 ga >> Gln14HB1-HG2 2.015 2.255 1.47e+009 ga >> Gln14HB1-HN 2.012 7.660 1.82e+009 ga >> Gln14HB2-Phe11HA 1.935 4.177 5.29e+008 ga >> Gln14HA-HB2 4.102 1.935 1.37e+009 ga >> Gln14HB2-HA 1.937 4.103 2.81e+009 ga >> Gln14HB2-HE2# 1.933 7.401 2.68e+008 ga >> Gln14HG1-HB2 2.283 1.934 1.76e+009 ga >> Gln14HB2-HG1 1.938 2.287 5.79e+008 ga >> Gln14HG2-HB2 2.243 1.931 1.41e+009 ga >> Gln14HB2-HG2 1.937 2.256 1.13e+009 ga >> Gln14HB2-HN 1.932 7.661 3.09e+009 ga >>Gln14HE2#-Leu13HD1# 7.400 0.867 7.12e+007 ga >>Gln14HE2#-Leu13HD2# 7.402 0.815 4.83e+007 ga >>Gln14HE2#-Arg15HD1 7.399 2.983 3.00e+008 ga >>Gln14HE2#-Arg15HD2 7.399 2.959 1.42e+008 ga >> Gln14HG1-Phe11HA 2.284 4.178 2.86e+008 ga >> Gln14HG1-Ile12HA 2.282 3.712 6.03e+007 ga >> Gln14HG1-Leu13HA 2.282 4.049 1.66e+008 ga >>Gln14HG1-Leu13HB1 2.282 1.766 9.02e+008 ga >>Gln14HG1-Leu13HD1# 2.283 0.870 7.53e+008 ga >> Gln14HA-HG1 4.102 2.285 3.30e+008 ga >> Gln14HG1-HA 2.282 4.102 1.11e+009 ga >> Gln14HE2#-HG1 7.400 2.284 2.26e+008 ga >> Gln14HG1-HE2# 2.283 7.400 4.28e+008 ga >> Gln14HN-HG1 7.660 2.285 3.93e+008 ga >> Gln14HG1-HN 2.283 7.660 1.17e+009 ga >> Gln14HG2-Asp10HA 2.247 4.267 7.40e+008 ga >> Gln14HG2-Phe11HA 2.243 4.179 2.01e+008 ga >> Gln14HG2-Leu13HA 2.244 4.052 8.98e+007 ga >>Gln14HG2-Leu13HB1 2.243 1.766 1.85e+008 ga >>Gln14HG2-Leu13HD1# 2.247 0.867 5.95e+007 ga >> Gln14HA-HG2 4.102 2.245 6.05e+008 ga >> Gln14HG2-HA 2.243 4.101 1.55e+009 ga >> Gln14HE2#-HG2 7.401 2.245 2.73e+008 ga >> Gln14HG2-HE2# 2.244 7.400 3.69e+008 ga >> Gln14HN-HG2 7.660 2.246 3.80e+008 ga >> Gln14HG2-HN 2.243 7.660 8.84e+008 ga >> Gln14HN-Asp10HA 7.662 4.268 5.46e+008 ga >> Arg15HE-HA 7.399 4.133 5.36e+007 ga >> Arg15HA-HE 4.135 7.398 7.96e+007 ga >> Arg15HN-HA 7.643 4.135 1.93e+009 ga >> Arg15HA-HN 4.135 7.642 1.82e+009 ga >> Arg15HA-Lys16HD# 4.134 1.600 4.21e+009 ga >> Lys16HN-Arg15HA 8.035 4.135 1.87e+009 ga >> Arg15HA-Lys16HN 4.135 8.034 1.94e+009 ga >> Lys17HN-Arg15HA 7.791 4.135 2.13e+008 ga >> Arg15HA-Lys17HN 4.134 7.791 2.69e+008 ga >>Arg15HB1-Gln14HE2# 1.755 7.401 3.05e+008 ga >> Arg15HA-HB1 4.135 1.759 4.97e+009 ga >> Arg15HB1-HA 1.757 4.134 4.51e+009 ga >> Arg15HD1-HB1 2.982 1.754 6.28e+008 ga >> Arg15HB1-HD1 1.751 2.983 6.31e+008 ga >> Arg15HD2-HB1 2.960 1.753 3.89e+008 ga >> Arg15HB1-HD2 1.751 2.958 5.18e+008 ga >> Arg15HB1-HN 1.753 7.643 1.47e+009 ga >> Arg15HB1-Lys16HA 1.747 4.209 1.83e+008 ga >> Lys16HN-Arg15HB1 8.035 1.753 4.74e+008 ga >> Arg15HB1-Lys16HN 1.751 8.034 5.54e+008 ga >>Arg15HB2-Ile12HG2# 1.610 0.780 1.16e+009 ga >>Arg15HB2-Gln14HE2# 1.611 7.399 9.44e+007 ga >> Arg15HN-HB2 7.644 1.611 2.44e+009 ga >> Arg15HB2-HN 1.611 7.642 2.91e+009 ga >> Ile12HA-Arg15HD1 3.712 2.984 2.13e+008 ga >> Arg15HD1-Ile12HA 2.983 3.711 6.13e+008 ga >> Arg15HD1-HA 2.982 4.135 6.63e+008 ga >> Arg15HD1-HE 2.983 7.397 3.39e+008 ga >> Arg15HD1-HN 2.981 7.640 2.67e+008 ga >> Lys16HN-Arg15HD1 8.035 2.981 3.02e+008 ga >> Arg15HD1-Lys16HN 2.982 8.035 5.80e+007 ga >> Phe8HE#-Arg15HD2 7.201 2.959 8.47e+007 ga >> Arg15HD2-Phe8HE# 2.959 7.197 8.09e+007 ga >> Phe8HZ-Arg15HD2 7.167 2.958 5.23e+007 ga >> Arg15HD2-Phe8HZ 2.964 7.166 2.12e+008 ga >> Arg15HD2-HA 2.960 4.135 7.36e+008 ga >> Arg15HD2-HE 2.959 7.397 2.44e+008 ga >> Arg15HN-HD2 7.643 2.957 1.14e+009 ga >> Arg15HD2-HN 2.958 7.643 7.10e+008 ga >> Lys16HN-Arg15HD2 8.034 2.961 1.16e+007 ga >> Arg15HD2-Lys16HN 2.957 8.033 5.51e+007 ga >>Arg15HG1-Gln14HE2# 1.492 7.399 2.23e+008 ga >> Arg15HA-HG1 4.134 1.486 1.28e+010 ga >> Arg15HG1-HA 1.485 4.134 1.45e+009 ga >> Arg15HG1-HD1 1.487 2.984 1.25e+009 ga >> Arg15HG1-HD2 1.487 2.958 1.26e+009 ga >> Arg15HG1-HN 1.487 7.644 2.24e+009 ga >> Arg15HG1-Lys16HN 1.490 8.032 3.09e+008 ga >> Arg15HG2-Leu13HG 1.450 1.619 1.12e+009 ga >> Arg15HG2-HA 1.457 4.133 1.53e+009 ga >> Arg15HG2-HB1 1.448 1.760 1.46e+009 ga >> Arg15HG2-HD1 1.448 2.984 1.00e+009 ga >> Arg15HG2-HD2 1.449 2.957 1.19e+009 ga >> Arg15HG2-HE 1.446 7.398 9.88e+007 ga >> Arg15HG2-HN 1.451 7.642 6.49e+008 ga >> Arg15HG2-Lys16HN 1.451 8.033 1.74e+008 ga >> Arg15HN-Lys16HA 7.643 4.213 5.04e+007 ga >> Lys16HN-Arg15HN 8.035 7.641 6.30e+008 ga >> Arg15HN-Lys16HN 7.642 8.034 7.51e+008 ga >> Lys16HN-HA 8.034 4.213 9.77e+008 ga >> Lys16HA-HN 4.213 8.034 1.22e+009 ga >> Lys17HN-Lys16HA 7.792 4.212 3.28e+009 ga >> Lys16HA-Lys17HN 4.213 7.792 3.30e+009 ga >> Lys16HA-HB1 4.213 1.800 1.70e+009 ga >> Lys16HB1-HA 1.798 4.212 2.04e+009 ga >> Lys16HB1-HE# 1.798 2.903 4.48e+009 ga >> Lys16HN-HB1 8.035 1.801 7.05e+008 ga >> Lys16HB1-HN 1.798 8.034 1.03e+009 ga >> Lys17HN-Lys16HB1 7.792 1.800 4.48e+008 ga >> Lys16HB1-Lys17HN 1.798 7.791 5.11e+008 ga >> Lys16HA-HB2 4.213 1.668 1.64e+009 ga >> Lys16HB2-HA 1.670 4.213 1.99e+009 ga >> Lys16HB2-HB1 1.670 1.802 1.18e+010 ga >> Lys16HN-HB2 8.035 1.669 1.03e+009 ga >> Lys16HB2-HN 1.670 8.034 1.45e+009 ga >> Lys16HN-HD# 8.035 1.608 5.96e+008 ga >> Lys16HD#-HN 1.606 8.034 7.66e+008 ga >> Lys16HE#-Leu13HA 2.897 4.054 1.59e+008 ga >> Lys16HE#-HN 2.903 8.034 3.73e+007 ga >> Lys16HA-HG# 4.213 1.384 1.03e+009 ga >> Lys16HG#-HA 1.385 4.212 1.48e+009 ga >> Lys16HG#-HB1 1.378 1.798 4.61e+009 ga >> Lys16HG#-HE# 1.384 2.904 1.32e+009 ga >> Lys16HN-HG# 8.034 1.390 1.76e+009 ga >> Lys16HG#-HN 1.385 8.034 8.02e+008 ga >> Lys16HG#-Lys17HA 1.387 4.046 3.60e+008 ga >> Lys17HN-Lys16HG# 7.792 1.378 6.09e+008 ga >> Lys16HG#-Lys17HN 1.384 7.791 4.53e+008 ga >> Lys17HN-HA 7.792 4.043 1.27e+009 ga >> Lys17HA-HN 4.043 7.790 1.15e+009 ga >> Lys17HB1-HA 1.730 4.040 1.27e+009 ga >> Lys17HN-HB1 7.792 1.736 6.11e+008 ga >> Lys17HB1-HN 1.733 7.791 7.08e+008 ga >> Lys17HB2-HA 1.635 4.039 1.36e+009 ga >> Lys17HN-HB2 7.792 1.640 1.58e+009 ga >> Lys17HB2-HN 1.639 7.792 1.77e+009 ga >> Lys17HD#-Arg15HA 1.599 4.133 4.96e+009 ga >> Lys16HA-Lys17HD# 4.213 1.598 7.27e+008 ga >> Lys17HD#-Lys16HA 1.596 4.212 9.04e+008 ga >> Lys17HD#-HE# 1.601 2.906 2.05e+010 ga >> Lys17HD#-HN 1.598 7.790 1.23e+008 ga >>Lys17HE#-Lys16HB1 2.907 1.800 5.42e+009 ga >> Lys17HE#-HN 2.908 7.792 5.41e+007 ga >> Lys17HG#-Lys16HA 1.330 4.210 1.41e+008 ga >> Lys17HA-HG# 4.043 1.322 1.57e+009 ga >> Lys17HG#-HA 1.332 4.040 7.57e+008 ga >> Lys17HN-HG# 7.792 1.325 3.50e+008 ga >> Lys17HG#-HN 1.326 7.792 7.00e+008 ga >> Lys17HN-Gln14HA 7.790 4.099 4.28e+008 ga >> Lys16HN-Lys17HN 8.035 7.789 4.14e+008 ga >> Lys17HN-Lys16HN 7.792 8.034 5.47e+008 ga >>; >> >> 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 . . 9.0 ppm . . . 4.5 . . 30427 1 >> 2 . . H 1 H . . 10.0 ppm . . . 5.0 . . 30427 1 >> >> stop_ >> >>save_ >> ; save_