data_30435 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CSP1 ; _BMRB_accession_number 30435 _BMRB_flat_file_name bmr30435.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" 80 "13C chemical shifts" 28 "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 30427 CSP1-E1A 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 2248.735 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; EMRLSKFFRDFILQRKK ; loop_ _Residue_seq_code _Residue_label 1 GLU 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 '20 % v/v D TFE, 1.9 mM competence stimulating peptide type 1 - CSP1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 20 '% v/v' 'natural abundance' $entity_1 1.9 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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 4 4 LEU H H 8.119 0.00 . 2 4 4 LEU HA H 4.332 0.00 . 3 4 4 LEU HB2 H 1.681 0.01 . 4 4 4 LEU HD1 H 0.910 0.00 . 5 4 4 LEU HD2 H 0.825 0.00 . 6 4 4 LEU CA C 56.285 0.00 . 7 4 4 LEU CB C 42.318 0.00 . 8 4 4 LEU N N 121.482 0.00 . 9 5 5 SER H H 8.043 0.00 . 10 5 5 SER HA H 4.323 0.01 . 11 5 5 SER HB2 H 4.017 0.00 . 12 5 5 SER HB3 H 4.019 0.00 . 13 5 5 SER CA C 60.145 0.00 . 14 5 5 SER CB C 63.539 0.00 . 15 5 5 SER N N 114.826 0.00 . 16 6 6 LYS H H 8.145 0.01 . 17 6 6 LYS HA H 4.038 0.00 . 18 6 6 LYS HB2 H 1.851 0.00 . 19 6 6 LYS HB3 H 1.688 0.00 . 20 6 6 LYS HG2 H 1.399 0.00 . 21 6 6 LYS HD2 H 1.646 0.00 . 22 6 6 LYS CA C 59.335 0.00 . 23 6 6 LYS CB C 32.461 0.00 . 24 6 6 LYS N N 122.822 0.00 . 25 7 7 PHE H H 7.911 0.00 . 26 7 7 PHE HA H 4.385 0.00 . 27 7 7 PHE HB2 H 3.128 0.00 . 28 7 7 PHE HB3 H 3.089 0.01 . 29 7 7 PHE HE2 H 7.054 0.00 . 30 7 7 PHE CA C 60.598 0.00 . 31 7 7 PHE CB C 39.100 0.00 . 32 7 7 PHE N N 118.346 0.00 . 33 8 8 PHE H H 8.134 0.00 . 34 8 8 PHE HA H 4.238 0.00 . 35 8 8 PHE HB2 H 3.157 0.00 . 36 8 8 PHE HD2 H 7.065 0.00 . 37 8 8 PHE HE2 H 7.136 0.01 . 38 8 8 PHE CA C 60.789 0.00 . 39 8 8 PHE CB C 39.230 0.00 . 40 8 8 PHE N N 118.824 0.00 . 41 9 9 ARG H H 8.112 0.00 . 42 9 9 ARG HA H 3.908 0.00 . 43 9 9 ARG HB2 H 1.951 0.00 . 44 9 9 ARG HG2 H 1.597 0.01 . 45 9 9 ARG HD2 H 3.209 0.00 . 46 9 9 ARG CA C 59.701 0.00 . 47 9 9 ARG CB C 30.180 0.00 . 48 9 9 ARG N N 118.851 0.00 . 49 10 10 ASP H H 8.271 0.00 . 50 10 10 ASP HA H 4.373 0.00 . 51 10 10 ASP HB2 H 2.680 0.00 . 52 10 10 ASP HB3 H 2.469 0.00 . 53 10 10 ASP CA C 56.912 0.00 . 54 10 10 ASP CB C 40.266 0.00 . 55 10 10 ASP N N 117.479 0.00 . 56 11 11 PHE H H 8.001 0.00 . 57 11 11 PHE HA H 4.245 0.00 . 58 11 11 PHE HB2 H 3.007 0.00 . 59 11 11 PHE HB3 H 2.807 0.01 . 60 11 11 PHE HD2 H 7.188 0.00 . 61 11 11 PHE HE2 H 7.261 0.00 . 62 11 11 PHE HZ H 7.225 0.00 . 63 11 11 PHE CA C 60.466 0.00 . 64 11 11 PHE CB C 39.459 0.00 . 65 11 11 PHE N N 119.245 0.00 . 66 12 12 ILE H H 7.899 0.01 . 67 12 12 ILE HA H 3.701 0.00 . 68 12 12 ILE HB H 1.907 0.00 . 69 12 12 ILE HG12 H 1.441 0.00 . 70 12 12 ILE HG13 H 1.154 0.01 . 71 12 12 ILE HG2 H 0.806 0.00 . 72 12 12 ILE HD1 H 0.758 0.00 . 73 12 12 ILE CA C 63.312 0.00 . 74 12 12 ILE CB C 37.429 0.00 . 75 12 12 ILE N N 118.993 0.00 . 76 13 13 LEU H H 8.044 0.00 . 77 13 13 LEU HA H 4.100 0.01 . 78 13 13 LEU HB2 H 1.816 0.00 . 79 13 13 LEU HB3 H 1.702 0.00 . 80 13 13 LEU HG H 1.549 0.01 . 81 13 13 LEU HD1 H 0.910 0.00 . 82 13 13 LEU HD2 H 0.858 0.00 . 83 13 13 LEU CA C 56.816 0.00 . 84 13 13 LEU CB C 41.821 0.00 . 85 13 13 LEU N N 119.266 0.00 . 86 14 14 GLN H H 7.612 0.00 . 87 14 14 GLN HA H 4.164 0.00 . 88 14 14 GLN HB2 H 2.096 0.01 . 89 14 14 GLN HB3 H 2.012 0.01 . 90 14 14 GLN HG2 H 2.403 0.00 . 91 14 14 GLN HG3 H 2.324 0.00 . 92 14 14 GLN HE22 H 7.376 0.01 . 93 14 14 GLN CA C 56.600 0.00 . 94 14 14 GLN CB C 28.819 0.00 . 95 14 14 GLN N N 116.328 0.00 . 96 14 14 GLN NE2 N 111.198 0.00 . 97 15 15 ARG H H 7.694 0.00 . 98 15 15 ARG HA H 4.206 0.00 . 99 15 15 ARG HB2 H 1.822 0.00 . 100 15 15 ARG HB3 H 1.685 0.00 . 101 15 15 ARG HG2 H 1.536 0.00 . 102 15 15 ARG HD2 H 3.026 0.00 . 103 15 15 ARG CA C 56.371 0.00 . 104 15 15 ARG CB C 30.488 0.01 . 105 15 15 ARG N N 119.180 0.00 . 106 16 16 LYS H H 8.021 0.01 . 107 16 16 LYS HA H 4.294 0.00 . 108 16 16 LYS HB2 H 1.883 0.00 . 109 16 16 LYS HB3 H 1.748 0.01 . 110 16 16 LYS HG2 H 1.456 0.00 . 111 16 16 LYS HD2 H 1.669 0.00 . 112 16 16 LYS CA C 56.437 0.00 . 113 16 16 LYS CB C 32.970 0.01 . 114 16 16 LYS N N 121.976 0.00 . 115 17 17 LYS H H 7.767 0.01 . 116 17 17 LYS HA H 4.154 0.01 . 117 17 17 LYS HB2 H 1.828 0.00 . 118 17 17 LYS HB3 H 1.728 0.00 . 119 17 17 LYS HG2 H 1.407 0.01 . 120 17 17 LYS HD2 H 1.672 0.00 . 121 17 17 LYS CA C 57.773 0.00 . 122 17 17 LYS CB C 33.818 0.00 . 123 17 17 LYS N N 127.436 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 30435 >> _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 >> >> Leu4HA-HN 4.332 8.126 2.30e+008 ga >> Leu4HA-Phe7HN 4.332 7.906 6.03e+008 ga >> Leu4HB#-HA 1.677 4.330 6.33e+008 ga >> Leu4HB#-HN 1.690 8.119 5.93e+008 ga >> Leu4HD1#-HA 0.911 4.329 2.12e+008 ga >> Leu4HD1#-HN 0.909 8.114 5.52e+007 ga >> Leu4HD1#-Phe7HB2 0.911 3.085 4.40e+008 ga >> Leu4HD1#-Phe7HE# 0.911 7.054 1.06e+007 ga >> Leu4HD2#-HA 0.825 4.329 3.27e+008 ga >> Leu4HD2#-HN 0.824 8.120 4.42e+007 ga >> Leu4HD2#-Phe7HB2 0.826 3.086 1.45e+009 ga >> Ser5HN-HA 8.050 4.319 2.90e+009 ga >> Ser5HA-HN 4.330 8.042 4.58e+009 ga >> Ser5HA-Phe7HB2 4.336 3.085 5.23e+009 ga >> Ser5HB#-HN 4.017 8.042 9.20e+007 ga >> Ser5HB1-HA 4.104 4.318 >> Ser5HB2-HA 4.018 4.316 >> Lys6HA-HN 4.035 8.132 2.68e+008 ga >> Phe7HN-Lys6HA 7.915 4.034 6.95e+007 ga >> Lys6HA-Phe7HN 4.040 7.906 8.81e+007 ga >> Lys6HA-Arg9HD# 4.042 3.206 5.60e+007 ga >> Arg9HN-Lys6HA 8.120 4.034 1.73e+008 ga >> Lys6HA-Arg9HN 4.041 8.109 2.56e+008 ga >> Asp10HN-Lys6HA 8.277 4.035 5.48e+007 ga >> Lys6HA-Asp10HN 4.042 8.268 5.10e+007 ga >> Lys6HA-HB1 4.043 1.846 5.48e+008 ga >> Lys6HB1-HA 1.855 4.036 7.57e+008 ga >> Lys6HN-HB1 8.153 1.848 1.27e+008 ga >> Lys6HB1-HN 1.855 8.147 5.33e+009 ga >> Lys6HB2-HA 1.688 4.033 2.92e+008 ga >> Lys6HD#-HA 1.646 4.035 2.51e+008 ga >> Lys6HA-HG# 4.043 1.395 2.17e+008 ga >> Lys6HG#-HA 1.403 4.034 3.48e+008 ga >> Lys6HG#-HN 1.400 8.144 3.80e+007 ga >> Phe7HA-HE# 4.389 7.054 2.70e+007 ga >> Phe7HN-HA 7.915 4.379 1.68e+008 ga >> Phe7HA-HN 4.389 7.906 2.09e+008 ga >> Phe8HN-Phe7HA 8.138 4.380 8.41e+007 ga >> Phe7HA-Phe8HN 4.389 8.132 1.08e+008 ga >> Phe7HA-HB1 4.389 3.123 8.34e+008 ga >> Phe7HB1-HA 3.134 4.382 6.48e+008 ga >> Phe7HB1-HE# 3.132 7.053 1.45e+008 ga >> Phe7HN-HB1 7.915 3.124 6.10e+008 ga >> Phe7HB1-HN 3.132 7.906 6.46e+008 ga >> Phe7HA-HB2 4.389 3.084 3.81e+009 ga >> Phe7HB2-HA 3.099 4.382 9.89e+008 ga >> Phe7HB2-HE# 3.098 7.054 1.99e+008 ga >> Phe7HN-HB2 7.915 3.085 8.74e+008 ga >> Phe7HB2-HN 3.096 7.906 8.22e+008 ga >> Phe7HN-Lys6HB1 7.915 1.846 1.67e+009 ga >> Phe7HN-HE# 7.909 7.057 2.91e+007 ga >> Phe8HN-Phe7HN 8.141 7.906 1.93e+008 ga >> Phe7HN-Phe8HN 7.914 8.132 1.86e+008 ga >> Phe7HN-Arg9HN 7.913 8.110 4.74e+008 ga >> Phe7HN-Phe11HE# 7.919 7.261 1.25e+007 ga >> Phe8HN-HA 8.135 4.236 3.91e+008 ga >> Phe8HA-HN 4.245 8.132 2.85e+008 ga >> Asp10HN-Phe8HA 8.278 4.236 9.77e+007 ga >> Phe8HA-Asp10HN 4.247 8.267 3.79e+007 ga >> Phe8HB#-Ser5HN 3.162 8.042 3.96e+007 ga >> Phe8HB#-HA 3.158 4.234 8.36e+008 ga >> Phe8HB#-HN 3.152 8.132 1.14e+009 ga >> Phe8HB#-Arg9HN 3.161 8.110 1.88e+009 ga >> Phe8HB#-Asp10HN 3.156 8.267 1.40e+008 ga >> Phe8HB#-Phe11HD# 3.160 7.186 2.29e+008 ga >> Phe8HD#-Phe7HA 7.064 4.380 2.01e+008 ga >> Phe8HD#-Phe7HB1 7.062 3.124 1.33e+009 ga >> Phe8HD#-Phe7HB2 7.062 3.084 1.16e+009 ga >> Phe8HD#-HN 7.061 8.132 5.04e+007 ga >> Phe8HD#-Asp10HN 7.071 8.267 1.75e+007 ga >> Phe8HD#-Phe11HN 7.070 7.998 7.38e+007 ga >> Phe8HD#-Ile12HA 7.071 3.698 5.65e+007 ga >> Phe8HD#-Ile12HB 7.068 1.902 1.03e+007 ga >> Phe8HD#-Ile12HN 7.067 7.900 1.13e+008 ga >> Phe8HE#-Phe7HB1 7.141 3.125 2.51e+008 ga >> Phe8HE#-Phe7HB2 7.142 3.083 2.33e+008 ga >> Phe8HN-Ser5HA 8.137 4.318 1.78e+008 ga >> Phe8HN-Phe7HB2 8.140 3.085 2.06e+009 ga >> Arg9HA-Agr9HB2 3.912 1.800 2.72e+008 ga >> Agr9HB2-Arg9HA 1.810 3.903 3.49e+008 ga >> Arg9HD#-Agr9HB2 3.216 1.799 6.83e+008 ga >> Agr9HB2-Arg9HD# 1.808 3.208 6.63e+008 ga >> Arg9HN-Agr9HB2 8.118 1.795 1.06e+008 ga >> Agr9HB2-Arg9HN 1.808 8.109 1.52e+008 ga >> Asp10HN-Agr9HB2 8.276 1.797 3.42e+007 ga >> Agr9HB2-Asp10HN 1.816 8.268 6.27e+007 ga >> Arg9HA-HD# 3.913 3.208 6.55e+007 ga >> Arg9HN-HA 8.119 3.904 2.32e+008 ga >> Arg9HA-HN 3.912 8.108 2.43e+008 ga >> Asp10HN-Arg9HA 8.277 3.904 9.47e+007 ga >> Arg9HA-Asp10HN 3.912 8.267 9.55e+007 ga >> Arg9HA-Phe11HD# 3.910 7.185 2.00e+007 ga >> Phe11HN-Arg9HA 8.003 3.904 9.94e+008 ga >> Arg9HA-Phe11HN 3.911 7.998 2.67e+007 ga >> Ile12HN-Arg9HA 7.903 3.904 6.78e+007 ga >> Arg9HA-Ile12HN 3.912 7.894 6.73e+007 ga >> Arg9HA-Leu13HG 3.910 1.545 5.53e+008 ga >> Leu13HN-Arg9HA 8.052 3.903 1.17e+008 ga >> Arg9HA-Leu13HN 3.912 8.041 6.21e+007 ga >> Lys6HA-Arg9HB1 4.043 1.945 2.93e+008 ga >> Arg9HB1-Lys6HA 1.955 4.034 3.73e+008 ga >> Arg9HA-HB1 3.912 1.946 6.87e+008 ga >> Arg9HB1-HA 1.955 3.904 8.22e+008 ga >> Arg9HD#-HB1 3.217 1.948 5.02e+008 ga >> Arg9HB1-HD# 1.955 3.207 4.69e+008 ga >> Arg9HN-HB1 8.119 1.946 5.49e+008 ga >> Arg9HB1-HN 1.953 8.109 6.78e+008 ga >> Asp10HN-Arg9HB1 8.277 1.947 2.90e+008 ga >> Arg9HB1-Asp10HN 1.956 8.268 3.96e+008 ga >> Arg9HB1-Phe11HN 1.956 7.997 2.81e+007 ga >> Asp10HN-Arg9HD# 8.276 3.205 1.86e+007 ga >> Arg9HD#-Asp10HN 3.217 8.267 1.43e+008 ga >> Arg9HG#-Lys6HA 1.602 4.033 3.01e+008 ga >> Arg9HA-HG# 3.912 1.589 2.13e+008 ga >> Arg9HG#-HA 1.600 3.903 2.56e+008 ga >> Arg9HD#-HG# 3.215 1.590 7.88e+008 ga >> Arg9HG#-HD# 1.600 3.207 7.08e+008 ga >> Arg9HG#-HN 1.606 8.111 8.46e+008 ga >> Arg9HG#-Asp10HA 1.594 4.368 2.06e+008 ga >> Asp10HN-Arg9HG# 8.277 1.588 2.24e+007 ga >> Arg9HG#-Asp10HN 1.600 8.268 4.25e+007 ga >> Arg9HN-HD# 8.121 3.208 5.11e+007 ga >> Asp10HN-Arg9HN 8.277 8.109 2.05e+008 ga >> Arg9HN-Asp10HN 8.118 8.267 2.27e+008 ga >> Asp10HA-Arg9HB1 4.377 1.947 1.04e+008 ga >> Asp10HN-HA 8.277 4.370 2.67e+008 ga >> Asp10HA-HN 4.379 8.268 3.09e+008 ga >> Phe11HN-Asp10HA 8.007 4.371 2.97e+009 ga >> Asp10HA-Phe11HN 4.380 7.998 1.22e+008 ga >> Leu13HN-Asp10HA 8.050 4.368 3.43e+009 ga >> Asp10HA-Leu13HN 4.378 8.041 4.38e+009 ga >> Asp10HA-Gln14HN 4.377 7.607 2.53e+007 ga >> Asp10HB1-Arg9HN 2.680 8.109 1.45e+007 ga >> Asp10HB1-HA 2.681 4.373 3.59e+008 ga >> Asp10HB1-HN 2.681 8.268 4.11e+008 ga >> Asp10HB1-Phe11HA 2.681 4.239 6.34e+007 ga >> Asp10HB1-Phe11HN 2.682 7.998 1.73e+008 ga >> Asp10HB1-Ile12HN 2.680 7.897 2.98e+007 ga >> Asp10HB2-Arg9HN 2.465 8.109 9.06e+007 ga >> Asp10HB2-HA 2.469 4.372 4.34e+008 ga >> Asp10HB2-HB1 2.470 2.671 1.68e+008 ga >> Asp10HN-HB2 8.276 2.467 3.91e+007 ga >> Asp10HB2-HN 2.470 8.268 1.99e+008 ga >> Asp10HB2-Phe11HA 2.464 4.239 2.62e+008 ga >> Asp10HB2-Phe11HN 2.469 7.998 1.07e+008 ga >> Asp10HB2-Ile12HN 2.470 7.903 1.86e+007 ga >> Phe8HD#-Phe11HA 7.069 4.240 2.95e+008 ga >> Phe11HA-Phe8HD# 4.249 7.061 4.22e+007 ga >> Phe11HA-HD# 4.245 7.185 1.03e+008 ga >> Phe11HE#-HA 7.266 4.238 7.06e+007 ga >> Phe11HA-HE# 4.245 7.261 4.05e+007 ga >> Phe11HN-HA 8.007 4.240 4.09e+008 ga >> Phe11HA-HN 4.249 7.997 3.72e+008 ga >> Phe11HA-Ile12HB 4.245 1.905 4.68e+009 ga >>Phe11HA-Ile12HG11 4.244 1.435 6.32e+008 ga >>Phe11HA-Ile12HG12 4.245 1.145 6.69e+007 ga >> Ile12HN-Phe11HA 7.904 4.239 2.04e+008 ga >> Phe11HA-Ile12HN 4.247 7.895 1.83e+008 ga >> Phe11HA-Leu13HN 4.248 8.042 4.89e+009 ga >> Phe11HA-Gln14HB2 4.253 2.004 7.10e+007 ga >> Gln14HN-Phe11HA 7.615 4.243 4.38e+007 ga >> Phe11HA-Gln14HN 4.252 7.608 3.48e+007 ga >> Phe8HD#-Phe11HB1 7.070 3.001 2.73e+008 ga >> Phe11HB1-Phe8HD# 3.010 7.062 6.84e+007 ga >> Phe11HB1-Arg9HN 3.006 8.108 6.73e+006 ga >> Phe11HB1-Asp10HN 3.006 8.267 2.37e+007 ga >> Phe11HA-HB1 4.248 3.000 4.41e+008 ga >> Phe11HB1-HA 3.009 4.240 5.75e+008 ga >> Phe11HB1-HB2 3.009 2.796 5.98e+008 ga >> Phe11HB1-HE# 3.017 7.263 1.20e+008 ga >> Phe11HN-HB1 8.006 3.001 3.07e+008 ga >> Phe11HB1-HN 3.008 7.998 3.84e+008 ga >> Phe11HB1-Ile12HB 3.012 1.905 3.37e+007 ga >> Ile12HN-Phe11HB1 7.904 3.000 2.10e+008 ga >> Phe11HB1-Ile12HN 3.009 7.894 2.40e+008 ga >> Phe11HB1-Leu13HN 3.009 8.041 2.97e+007 ga >> Phe8HD#-Phe11HB2 7.071 2.798 1.03e+008 ga >> Phe11HB2-Phe8HD# 2.813 7.061 5.97e+007 ga >> Phe11HB2-Asp10HN 2.811 8.267 2.04e+007 ga >> Phe11HA-HB2 4.249 2.797 1.86e+008 ga >> Phe11HB2-HA 2.813 4.240 5.76e+008 ga >> Phe11HB2-HE# 2.812 7.263 2.88e+007 ga >> Phe11HN-HB2 8.007 2.799 1.32e+008 ga >> Phe11HB2-HN 2.812 7.998 4.13e+008 ga >> Ile12HN-Phe11HB2 7.903 2.797 4.25e+007 ga >> Phe11HB2-Ile12HN 2.812 7.894 1.20e+008 ga >> Phe11HB2-Leu13HN 2.812 8.041 1.59e+007 ga >> Phe11HD#-Phe8HA 7.194 4.235 2.14e+008 ga >> Phe8HN-Phe11HD# 8.130 7.185 8.17e+007 ga >> Phe11HD#-Phe8HN 7.194 8.132 1.07e+008 ga >> Phe11HD#-Arg9HN 7.195 8.110 3.84e+008 ga >> Phe11HE#-Phe7HB2 7.262 3.085 1.97e+007 ga >> Phe11HE#-Ile12HB 7.263 1.907 1.85e+007 ga >> Phe11HN-Phe8HN 8.010 8.131 1.67e+007 ga >> Asp10HN-Phe11HN 8.276 7.998 2.59e+008 ga >> Phe11HN-Asp10HN 8.006 8.267 2.62e+008 ga >> Ile12HA-Phe11HE# 3.710 7.261 1.35e+007 ga >> Ile12HA-Phe11HN 3.707 7.999 1.95e+007 ga >> Ile12HN-HA 7.903 3.698 2.49e+008 ga >> Ile12HA-HN 3.706 7.893 2.39e+008 ga >> Ile12HA-Leu13HB1 3.706 1.822 3.61e+007 ga >> Leu13HN-Ile12HA 8.050 3.697 1.47e+008 ga >> Ile12HA-Leu13HN 3.706 8.041 1.18e+008 ga >> Arg15HN-Ile12HA 7.702 3.696 3.14e+007 ga >> Ile12HA-Arg15HN 3.704 7.690 2.59e+007 ga >> Ile12HB-Phe8HA 1.914 4.235 1.96e+008 ga >> Phe11HD#-Ile12HB 7.195 1.905 3.43e+007 ga >> Ile12HB-Phe11HD# 1.915 7.187 2.16e+007 ga >> Ile12HB-Phe11HN 1.910 7.998 5.42e+007 ga >> Ile12HA-HB 3.706 1.907 2.39e+008 ga >> Ile12HB-HA 1.913 3.695 2.83e+008 ga >> Ile12HN-HB 7.903 1.904 4.25e+008 ga >> Ile12HB-HN 1.912 7.894 4.81e+008 ga >> Leu13HN-Ile12HB 8.050 1.904 3.20e+008 ga >> Ile12HB-Leu13HN 1.912 8.041 2.92e+008 ga >> Ile12HB-Gln14HN 1.915 7.609 1.55e+007 ga >> Ile12HD#-Phe8HA 0.759 4.237 2.95e+008 ga >> Ile12HD#-Phe8HD# 0.758 7.060 2.27e+007 ga >> Ile12HD#-Phe8HE# 0.759 7.132 2.61e+007 ga >> Ile12HD#-Arg9HA 0.758 3.903 3.32e+008 ga >> Ile12HD#-Arg9HD# 0.765 3.206 1.13e+007 ga >>Ile12HD#-Phe11HD# 0.758 7.185 1.82e+008 ga >>Ile12HD#-Phe11HE# 0.759 7.261 6.04e+008 ga >> Ile12HD#-Phe11HN 0.756 7.998 1.29e+007 ga >> Ile12HD#-Phe11HZ 0.760 7.225 1.84e+009 ga >> Ile12HD#-HA 0.757 3.697 1.92e+009 ga >> Ile12HD#-HB 0.756 1.904 2.01e+009 ga >> Ile12HD#-HN 0.757 7.894 6.27e+008 ga >> Ile12HD#-Leu13HN 0.754 8.042 5.59e+008 ga >> Ile12HG11-Phe8HA 1.443 4.236 1.28e+009 ga >>Ile12HG11-Phe8HD# 1.444 7.059 1.55e+007 ga >> Arg9HA-Ile12HG11 3.913 1.436 4.98e+007 ga >> Ile12HG11-Arg9HA 1.444 3.904 5.17e+007 ga >>Ile12HG11-Phe11HD# 1.447 7.186 1.61e+007 ga >>Ile12HG11-Phe11HE# 1.445 7.259 2.96e+007 ga >> Ile12HA-HG11 3.706 1.438 1.37e+008 ga >> Ile12HG11-HA 1.444 3.698 1.85e+008 ga >> Ile12HG11-HB 1.444 1.904 4.07e+008 ga >> Ile12HN-HG11 7.903 1.436 2.13e+008 ga >> Ile12HG11-HN 1.444 7.894 2.81e+008 ga >>Leu13HN-Ile12HG11 8.047 1.436 9.37e+007 ga >>Ile12HG11-Leu13HN 1.445 8.041 2.41e+008 ga >> Ile12HG12-Phe8HA 1.158 4.235 1.05e+008 ga >>Ile12HG12-Phe8HD# 1.164 7.061 2.43e+007 ga >> Arg9HA-Ile12HG12 3.911 1.146 6.36e+007 ga >> Ile12HG12-Arg9HA 1.157 3.903 9.29e+007 ga >>Ile12HG12-Phe11HD# 1.162 7.184 1.07e+007 ga >>Ile12HG12-Phe11HE# 1.156 7.259 1.77e+007 ga >>Ile12HG12-Phe11HN 1.155 7.997 1.98e+007 ga >> Ile12HA-HG12 3.706 1.148 2.00e+008 ga >> Ile12HG12-HA 1.157 3.697 2.71e+008 ga >> Ile12HG12-HB 1.158 1.908 2.21e+008 ga >> Ile12HN-HG12 7.903 1.147 2.02e+008 ga >> Ile12HG12-HN 1.157 7.894 2.63e+008 ga >>Leu13HN-Ile12HG12 8.053 1.146 2.46e+007 ga >>Ile12HG12-Leu13HN 1.157 8.041 3.49e+007 ga >> Ile12HG2#-Phe8HA 0.807 4.235 3.14e+008 ga >>Ile12HG2#-Phe8HD# 0.810 7.058 2.64e+007 ga >>Ile12HG2#-Phe8HE# 0.816 7.130 2.26e+007 ga >> Ile12HG2#-Arg9HA 0.805 3.904 4.12e+008 ga >>Ile12HG2#-Phe11HD# 0.810 7.185 1.21e+008 ga >>Ile12HG2#-Phe11HE# 0.810 7.259 3.77e+008 ga >>Ile12HG2#-Phe11HN 0.804 7.998 1.92e+007 ga >>Ile12HG2#-Phe11HZ 0.811 7.225 1.74e+009 ga >> Ile12HG2#-HA 0.802 3.697 9.77e+008 ga >> Ile12HG2#-HB 0.803 1.903 8.61e+008 ga >> Ile12HG2#-HN 0.802 7.894 2.73e+008 ga >>Ile12HG2#-Leu13HA 0.804 4.097 1.19e+008 ga >>Ile12HG2#-Leu13HN 0.803 8.041 1.60e+008 ga >>Ile12HG2#-Gln14HN 0.803 7.609 1.92e+007 ga >> Asp10HN-Ile12HN 8.276 7.896 3.69e+007 ga >> Ile12HN-Asp10HN 7.907 8.268 3.99e+007 ga >> Phe11HN-Ile12HN 8.003 7.894 2.57e+008 ga >> Ile12HN-Phe11HN 7.905 7.998 3.48e+008 ga >> Ile12HN-Leu13HA 7.912 4.094 5.64e+007 ga >> Leu13HN-Ile12HN 8.051 7.894 3.26e+008 ga >> Ile12HN-Leu13HN 7.903 8.041 3.11e+008 ga >> Leu13HN-HA 8.050 4.096 3.57e+008 ga >> Leu13HA-HN 4.105 8.042 3.55e+008 ga >> Gln14HN-Leu13HA 7.617 4.098 1.44e+008 ga >> Leu13HA-Gln14HN 4.106 7.608 1.52e+008 ga >> Arg15HN-Leu13HA 7.702 4.098 2.11e+007 ga >> Leu13HA-Arg15HN 4.107 7.691 1.98e+007 ga >> Leu13HB1-Asp10HA 1.820 4.369 1.88e+008 ga >>Leu13HB1-Phe11HE# 1.815 7.262 1.85e+007 ga >> Leu13HB1-HA 1.820 4.092 3.70e+008 ga >> Leu13HN-HB1 8.050 1.810 4.10e+008 ga >> Leu13HB1-HN 1.819 8.041 5.16e+008 ga >> Gln14HN-Leu13HB1 7.617 1.811 8.81e+007 ga >> Leu13HB1-Gln14HN 1.819 7.608 1.30e+008 ga >> Arg9HA-Leu13HB2 3.912 1.698 8.42e+007 ga >> Leu13HB2-Arg9HA 1.708 3.904 6.64e+007 ga >> Leu13HB2-Asp10HA 1.702 4.369 6.41e+009 ga >> Leu13HA-HB2 4.106 1.700 1.70e+008 ga >> Leu13HB2-HA 1.707 4.097 2.25e+008 ga >> Leu13HN-HB2 8.050 1.697 4.05e+008 ga >> Leu13HB2-HN 1.705 8.041 4.44e+008 ga >> Gln14HN-Leu13HB2 7.619 1.700 3.29e+007 ga >> Leu13HB2-Gln14HN 1.702 7.609 3.93e+007 ga >> Leu13HD1#-Phe8HA 0.912 4.237 3.94e+007 ga >> Leu13HD1#-Arg9HA 0.910 3.903 1.21e+008 ga >>Leu13HD1#-Arg9HB1 0.910 1.948 7.71e+007 ga >>Leu13HD1#-Arg9HD# 0.910 3.207 9.62e+007 ga >>Leu13HD1#-Asp10HA 0.910 4.369 7.72e+008 ga >>Leu13HD1#-Asp10HN 0.908 8.268 1.35e+007 ga >>Leu13HD1#-Phe11HD# 0.910 7.185 3.61e+007 ga >>Leu13HD1#-Phe11HE# 0.910 7.259 8.35e+007 ga >>Leu13HD1#-Phe11HZ 0.911 7.224 4.21e+008 ga >>Leu13HD1#-Ile12HB 0.909 1.900 1.64e+008 ga >> Leu13HD1#-HA 0.912 4.096 1.91e+009 ga >> Leu13HD1#-HB1 0.910 1.810 5.03e+008 ga >> Leu13HD1#-HG 0.911 1.546 4.34e+008 ga >> Leu13HD1#-HN 0.911 8.041 5.49e+008 ga >>Leu13HD1#-Gln14HN 0.910 7.609 2.29e+007 ga >> Leu13HD2#-Arg9HA 0.859 3.904 4.70e+008 ga >>Leu13HD2#-Arg9HD# 0.852 3.206 5.91e+007 ga >>Leu13HD2#-Ile12HB 0.859 1.900 3.52e+007 ga >> Leu13HD2#-HA 0.860 4.097 6.65e+008 ga >> Leu13HD2#-HB1 0.858 1.811 1.75e+008 ga >> Leu13HD2#-HG 0.860 1.546 3.93e+008 ga >> Leu13HD2#-HN 0.859 8.041 5.21e+008 ga >>Leu13HD2#-Gln14HN 0.860 7.608 2.17e+007 ga >> Leu13HG-Asp10HA 1.556 4.367 1.16e+008 ga >> Leu13HA-HG 4.106 1.546 3.50e+008 ga >> Leu13HG-HA 1.557 4.097 4.24e+008 ga >> Leu13HN-HG 8.050 1.544 1.97e+008 ga >> Leu13HG-HN 1.557 8.041 2.57e+008 ga >> Gln14HN-Leu13HG 7.618 1.543 7.26e+007 ga >> Leu13HG-Gln14HN 1.555 7.608 1.03e+008 ga >> Gln14HA-Leu13HN 4.166 8.042 1.60e+007 ga >> Gln14HN-HA 7.617 4.160 2.97e+008 ga >> Gln14HA-HN 4.168 7.609 2.82e+008 ga >> Arg15HN-Gln14HA 7.700 4.159 6.11e+008 ga >> Gln14HA-Arg15HN 4.167 7.690 5.00e+008 ga >> Gln14HB1-Leu13HN 2.084 8.042 8.59e+006 ga >> Gln14HA-HB1 4.168 2.093 3.22e+008 ga >> Gln14HB1-HA 2.102 4.161 4.05e+008 ga >> Gln14HN-HB1 7.617 2.095 1.40e+008 ga >> Gln14HB1-HN 2.101 7.608 1.71e+008 ga >> Arg15HN-Gln14HB1 7.698 2.090 7.14e+007 ga >> Gln14HB1-Arg15HN 2.101 7.690 4.33e+007 ga >> Gln14HB2-Leu13HN 2.016 8.041 1.56e+007 ga >> Gln14HA-HB2 4.168 2.003 1.99e+008 ga >> Gln14HB2-HA 2.018 4.165 2.81e+008 ga >> Gln14HN-HB2 7.618 2.008 2.26e+008 ga >> Gln14HB2-HN 2.017 7.608 3.16e+008 ga >> Arg15HN-Gln14HB2 7.702 2.007 4.03e+007 ga >> Gln14HB2-Arg15HN 2.018 7.690 5.44e+007 ga >>Gln14HE2#-Phe11HA 7.380 4.242 4.14e+007 ga >> Gln14HG1-Phe11HA 2.404 4.241 2.60e+008 ga >> Gln14HG1-Leu13HN 2.403 8.041 1.59e+007 ga >> Gln14HG1-HA 2.403 4.162 1.25e+008 ga >> Gln14HE2#-HG1 7.383 2.401 2.26e+007 ga >> Gln14HG1-HE2# 2.403 7.372 4.52e+007 ga >> Gln14HN-HG1 7.619 2.400 2.62e+007 ga >> Gln14HG1-HN 2.403 7.608 1.28e+008 ga >> Gln14HG1-Arg15HN 2.404 7.687 2.49e+007 ga >> Gln14HG2-Phe11HA 2.325 4.243 5.04e+007 ga >> Gln14HG2-Leu13HN 2.323 8.040 1.09e+007 ga >> Gln14HG2-HA 2.325 4.159 2.11e+008 ga >> Gln14HE2#-HG2 7.379 2.321 2.99e+007 ga >> Gln14HG2-HE2# 2.325 7.370 4.07e+007 ga >> Gln14HN-HG2 7.619 2.320 3.76e+007 ga >> Gln14HG2-HN 2.326 7.609 1.10e+008 ga >> Gln14HG2-Arg15HN 2.327 7.693 1.44e+007 ga >> Gln14HN-Ile12HA 7.618 3.698 2.98e+007 ga >> Ile12HN-Gln14HN 7.901 7.608 3.95e+007 ga >> Gln14HN-Ile12HN 7.619 7.894 2.89e+007 ga >> Leu13HN-Gln14HN 8.050 7.608 2.44e+008 ga >> Gln14HN-Leu13HN 7.617 8.041 2.21e+008 ga >> Gln14HN-Arg15HN 7.614 7.690 1.36e+008 ga >> Arg15HN-HA 7.698 4.202 8.75e+008 ga >> Arg15HA-HN 4.211 7.692 7.68e+008 ga >> Lys16HN-Arg15HA 8.027 4.202 2.82e+009 ga >> Arg15HA-Lys16HN 4.210 8.017 2.30e+009 ga >> Arg15HB1-Ile12HA 1.822 3.697 6.23e+007 ga >> Arg15HA-HB1 4.210 1.818 5.33e+009 ga >> Arg15HB1-HA 1.823 4.201 3.99e+008 ga >> Arg15HD#-HB1 3.031 1.818 2.07e+008 ga >> Arg15HB1-HD# 1.823 3.024 1.74e+008 ga >> Arg15HN-HB1 7.699 1.819 9.11e+007 ga >> Arg15HB1-HN 1.823 7.691 1.27e+008 ga >> Ile12HA-Arg15HB2 3.705 1.680 6.53e+007 ga >> Arg15HB2-Ile12HA 1.687 3.697 8.54e+007 ga >> Arg15HA-HB2 4.210 1.679 4.56e+009 ga >> Arg15HB2-HA 1.690 4.202 2.85e+008 ga >> Arg15HB2-HD# 1.687 3.024 3.02e+009 ga >> Arg15HN-HB2 7.699 1.679 1.38e+008 ga >> Arg15HB2-HN 1.688 7.690 2.04e+008 ga >> Arg15HD#-Ile12HA 3.023 3.698 7.98e+007 ga >> Arg15HD#-HA 3.028 4.202 2.05e+009 ga >> Arg15HD#-HN 3.027 7.690 1.11e+008 ga >> Ile12HA-Arg15HG# 3.707 1.531 5.79e+007 ga >> Arg15HG#-Ile12HA 1.540 3.697 7.83e+007 ga >> Arg15HA-HG# 4.210 1.531 2.63e+008 ga >> Arg15HG#-HA 1.541 4.202 3.01e+008 ga >> Arg15HD#-HG# 3.030 1.529 6.05e+008 ga >> Arg15HG#-HD# 1.541 3.024 5.57e+008 ga >> Arg15HN-HG# 7.699 1.531 1.10e+008 ga >> Arg15HG#-HN 1.541 7.690 1.55e+008 ga >> Arg15HG#-Lys17HN 1.536 7.763 2.90e+007 ga >> Arg15HN-Ile12HN 7.700 7.894 7.75e+006 ga >> Lys16HN-Arg15HN 8.028 7.691 5.35e+007 ga >> Arg15HN-Lys16HN 7.698 8.018 6.81e+007 ga >> Lys16HN-HA 8.027 4.291 1.90e+009 ga >> Lys16HA-HN 4.299 8.015 2.32e+009 ga >> Lys17HN-Lys16HA 7.773 4.290 4.51e+008 ga >> Lys16HA-Lys17HN 4.299 7.763 4.50e+008 ga >> Lys16HB1-HA 1.883 4.289 6.57e+009 ga >> Lys16HB1-HN 1.884 8.017 5.64e+009 ga >> Lys17HN-Lys16HB1 7.773 1.878 3.46e+008 ga >> Lys16HB1-Lys17HN 1.885 7.764 3.15e+008 ga >> Lys16HA-HB2 4.299 1.739 2.20e+008 ga >> Lys16HB2-HA 1.750 4.290 2.46e+008 ga >> Lys16HB2-HN 1.749 8.017 6.68e+009 ga >> Lys16HD#-HA 1.669 4.290 3.34e+009 ga >> Lys16HG#-HA 1.457 4.289 1.99e+008 ga >> Lys16HG#-HN 1.455 8.017 2.91e+008 ga >> Lys16HN-Lys17HA 8.041 4.155 5.08e+009 ga >> Lys17HN-HA 7.772 4.155 1.39e+008 ga >> Lys17HA-HN 4.162 7.757 1.30e+008 ga >> Lys17HB1-HA 1.829 4.149 2.05e+008 ga >> Lys17HN-HB1 7.772 1.824 2.63e+008 ga >> Lys17HB1-HN 1.827 7.763 2.59e+008 ga >> Lys17HB2-HA 1.727 4.146 1.71e+008 ga >> Lys17HN-HB2 7.773 1.724 1.65e+008 ga >> Lys17HB2-HN 1.731 7.763 2.03e+008 ga >> Lys17HD#-HN 1.672 7.763 4.86e+008 ga >> Lys17HG#-HA 1.412 4.152 8.88e+007 ga >> Lys17HN-HG# 7.773 1.400 1.50e+008 ga >> Lys17HG#-HN 1.409 7.763 1.25e+008 ga >> Lys17HN-Arg15HA 7.769 4.202 2.55e+007 ga >> Lys17HN-Lys16HN 7.772 8.016 6.08e+007 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 . . 30435 1 >> 2 . . H 1 H . . 10.0 ppm . . . 5.0 . . 30435 1 >> >> stop_ >> >>save_ >> ; save_