data_30433 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CSP2-E1Ad10 ; _BMRB_accession_number 30433 _BMRB_flat_file_name bmr30433.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" 91 "13C chemical shifts" 30 "15N chemical shifts" 14 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 30432 CSP2-d10 30434 CSP2-l14 stop_ _Original_release_date 2018-07-17 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 2' _Molecular_mass 2125.690 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; AMRISRIILDFLFLRKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 ARG 4 ILE 5 SER 6 ARG 7 ILE 8 ILE 9 LEU 10 ASP 11 PHE 12 LEU 13 PHE 14 LEU 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 2 mutant-CSP2E1Ad10, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 250 mM D $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 2 2 MET HA H 4.410 0.00 . 2 2 2 MET HB2 H 2.007 0.00 . 3 2 2 MET HG2 H 2.561 0.00 . 4 2 2 MET HG3 H 2.501 0.00 . 5 2 2 MET CA C 53.206 0.00 . 6 3 3 ARG H H 8.607 0.00 . 7 3 3 ARG HA H 4.388 0.01 . 8 3 3 ARG HB2 H 1.954 0.00 . 9 3 3 ARG HB3 H 1.790 0.00 . 10 3 3 ARG HG2 H 1.696 0.00 . 11 3 3 ARG HG3 H 1.597 0.00 . 12 3 3 ARG HD2 H 3.191 0.00 . 13 3 3 ARG CA C 53.868 0.00 . 14 3 3 ARG CB C 27.742 0.00 . 15 3 3 ARG N N 123.389 0.00 . 16 4 4 ILE H H 8.876 0.00 . 17 4 4 ILE HA H 3.782 0.00 . 18 4 4 ILE HB H 1.945 0.00 . 19 4 4 ILE HG12 H 1.569 0.00 . 20 4 4 ILE HG13 H 1.251 0.00 . 21 4 4 ILE HG2 H 0.887 0.00 . 22 4 4 ILE CA C 61.105 0.00 . 23 4 4 ILE CB C 34.873 0.00 . 24 4 4 ILE N N 122.279 0.00 . 25 5 5 SER H H 8.535 0.00 . 26 5 5 SER HA H 3.879 0.00 . 27 5 5 SER HB2 H 3.822 0.00 . 28 5 5 SER CA C 59.205 0.00 . 29 5 5 SER CB C 59.602 0.00 . 30 5 5 SER N N 115.515 0.00 . 31 6 6 ARG H H 7.260 0.00 . 32 6 6 ARG HA H 4.062 0.00 . 33 6 6 ARG HB2 H 2.002 0.00 . 34 6 6 ARG HB3 H 1.921 0.00 . 35 6 6 ARG HG2 H 1.699 0.00 . 36 6 6 ARG HD2 H 3.196 0.00 . 37 6 6 ARG HE H 7.651 0.00 . 38 6 6 ARG CA C 55.091 0.00 . 39 6 6 ARG CB C 27.105 0.00 . 40 7 7 ILE H H 7.716 0.00 . 41 7 7 ILE HA H 3.802 0.00 . 42 7 7 ILE HB H 1.989 0.00 . 43 7 7 ILE HG12 H 1.674 0.00 . 44 7 7 ILE HG13 H 1.161 0.00 . 45 7 7 ILE HG2 H 0.865 0.00 . 46 7 7 ILE HD1 H 0.826 0.00 . 47 7 7 ILE CA C 61.629 0.00 . 48 7 7 ILE CB C 35.362 0.00 . 49 7 7 ILE N N 120.159 0.00 . 50 8 8 ILE H H 7.832 0.00 . 51 8 8 ILE HA H 3.674 0.00 . 52 8 8 ILE HB H 1.853 0.00 . 53 8 8 ILE HG12 H 1.751 0.00 . 54 8 8 ILE HG13 H 1.033 0.00 . 55 8 8 ILE HG2 H 0.864 0.00 . 56 8 8 ILE HD1 H 0.770 0.00 . 57 8 8 ILE CA C 61.654 0.00 . 58 8 8 ILE CB C 35.383 0.00 . 59 8 8 ILE N N 118.339 0.00 . 60 9 9 LEU H H 8.076 0.00 . 61 9 9 LEU HA H 3.885 0.00 . 62 9 9 LEU HB2 H 1.782 0.00 . 63 9 9 LEU HB3 H 1.507 0.00 . 64 9 9 LEU HD1 H 0.862 0.00 . 65 9 9 LEU CA C 55.936 0.00 . 66 9 9 LEU CB C 38.830 0.00 . 67 9 9 LEU N N 118.855 0.00 . 68 10 10 ASP H H 8.417 0.00 . 69 10 10 ASP N N 114.940 0.00 . 70 10 10 ASP CA C 51.979 0.00 . 71 10 10 ASP CB C 37.272 0.00 . 72 10 10 ASP HA H 4.247 0.00 . 73 10 10 ASP HB2 H 3.001 0.00 . 74 10 10 ASP HB3 H 2.614 0.00 . 75 11 11 PHE H H 7.683 0.00 . 76 11 11 PHE HA H 4.269 0.01 . 77 11 11 PHE HB2 H 3.198 0.00 . 78 11 11 PHE HE2 H 7.187 0.00 . 79 11 11 PHE CA C 58.279 0.00 . 80 11 11 PHE CB C 40.765 0.00 . 81 11 11 PHE N N 118.807 0.00 . 82 12 12 LEU H H 8.077 0.00 . 83 12 12 LEU HA H 3.794 0.00 . 84 12 12 LEU HB2 H 1.866 0.00 . 85 12 12 LEU HB3 H 1.681 0.00 . 86 12 12 LEU HG H 1.103 0.00 . 87 12 12 LEU HD1 H 0.860 0.00 . 88 12 12 LEU HD2 H 0.781 0.00 . 89 12 12 LEU CA C 54.518 0.00 . 90 12 12 LEU N N 117.199 0.00 . 91 13 13 PHE H H 8.147 0.00 . 92 13 13 PHE HA H 4.488 0.00 . 93 13 13 PHE HB2 H 3.238 0.00 . 94 13 13 PHE HB3 H 3.018 0.00 . 95 13 13 PHE HE2 H 7.342 0.00 . 96 13 13 PHE HZ H 7.244 0.00 . 97 13 13 PHE CA C 55.910 0.00 . 98 13 13 PHE CB C 36.464 0.00 . 99 13 13 PHE N N 115.161 0.00 . 100 14 14 LEU H H 7.805 0.00 . 101 14 14 LEU HA H 4.250 0.00 . 102 14 14 LEU HB2 H 1.738 0.00 . 103 14 14 LEU HB3 H 1.546 0.00 . 104 14 14 LEU HG H 1.638 0.00 . 105 14 14 LEU CA C 53.219 0.00 . 106 14 14 LEU CB C 39.444 0.00 . 107 14 14 LEU N N 120.454 0.00 . 108 15 15 ARG H H 7.874 0.00 . 109 15 15 ARG HA H 4.161 0.00 . 110 15 15 ARG HB2 H 1.736 0.00 . 111 15 15 ARG HB3 H 1.671 0.00 . 112 15 15 ARG HG2 H 1.494 0.00 . 113 15 15 ARG HD2 H 2.989 0.00 . 114 15 15 ARG HE H 7.419 0.00 . 115 15 15 ARG CA C 53.422 0.00 . 116 15 15 ARG CB C 27.679 0.00 . 117 15 15 ARG N N 120.733 0.00 . 118 16 16 LYS H H 8.048 0.00 . 119 16 16 LYS HA H 4.220 0.00 . 120 16 16 LYS HB2 H 1.790 0.00 . 121 16 16 LYS HB3 H 1.667 0.00 . 122 16 16 LYS HG2 H 1.380 0.00 . 123 16 16 LYS HD2 H 1.612 0.00 . 124 16 16 LYS CA C 53.612 0.00 . 125 16 16 LYS CB C 30.267 0.00 . 126 16 16 LYS N N 122.203 0.00 . 127 17 17 LYS H H 7.845 0.00 . 128 17 17 LYS HA H 4.055 0.00 . 129 17 17 LYS HB2 H 1.737 0.00 . 130 17 17 LYS HB3 H 1.645 0.00 . 131 17 17 LYS HG2 H 1.334 0.00 . 132 17 17 LYS HD2 H 1.601 0.00 . 133 17 17 LYS CA C 54.019 0.00 . 134 17 17 LYS CB C 30.924 0.00 . 135 17 17 LYS N N 128.004 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 30433 >> _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 >> >> Met2HA-HB# 4.411 2.010 3.10e+009 ga >> Met2HB#-HA 2.009 4.407 2.63e+009 ga >> Met2HG1-HA 2.561 4.409 4.61e+008 ga >> Met2HG1-HB# 2.561 2.008 2.93e+009 ga >> Met2HG1-Arg3HN 2.561 8.607 1.67e+008 ga >> Met2HG2-HA 2.501 4.410 7.07e+008 ga >> Met2HG2-HB# 2.501 2.008 3.01e+009 ga >> Met2HG2-Arg3HN 2.502 8.606 2.01e+008 ga >> Arg3HA-HN 4.411 8.606 2.40e+009 ga >> Arg3HA-Ile4HG12 4.386 1.251 6.93e+008 ga >> Ile4HN-Arg3HA 8.877 4.386 2.09e+009 ga >> Arg3HA-Ile4HN 4.386 8.875 5.51e+008 ga >> Ser5HN-Arg3HA 8.534 4.388 2.54e+008 ga >> Arg3HA-Ser5HN 4.387 8.535 6.07e+008 ga >> Arg3HA-Ile7HD# 4.386 0.825 5.73e+008 ga >> Arg3HA-HB1 4.387 1.952 3.45e+009 ga >> Arg3HB1-HA 1.951 4.386 2.40e+009 ga >> Arg3HD#-HB1 3.192 1.955 4.86e+009 ga >> Arg3HB1-HD# 1.953 3.191 5.17e+009 ga >> Arg3HN-HB1 8.607 1.955 6.56e+008 ga >> Arg3HB1-HN 1.953 8.606 3.80e+009 ga >> Arg3HA-HB2 4.387 1.790 2.07e+009 ga >> Arg3HB2-HA 1.793 4.386 1.13e+009 ga >> Arg3HB2-HB1 1.792 1.956 5.64e+009 ga >> Arg3HD#-HB2 3.192 1.788 2.43e+009 ga >> Arg3HB2-HD# 1.789 3.191 3.01e+009 ga >> Arg3HN-HB2 8.607 1.789 5.46e+008 ga >> Arg3HB2-HN 1.792 8.606 6.64e+008 ga >> Ser5HN-Arg3HB2 8.534 1.788 2.76e+008 ga >> Arg3HB2-Ser5HN 1.792 8.534 3.24e+008 ga >> Arg3HA-HD# 4.387 3.191 1.04e+009 ga >> Arg3HD#-HA 3.192 4.386 6.52e+008 ga >> Arg3HD#-HN 3.191 8.607 1.86e+008 ga >> Arg3HD#-Ile7HD# 3.192 0.826 8.26e+009 ga >> Arg3HA-HG1 4.387 1.696 2.02e+009 ga >> Arg3HG1-HA 1.697 4.386 1.12e+009 ga >> Arg3HN-HG1 8.608 1.694 4.61e+008 ga >> Arg3HG1-HN 1.697 8.606 5.38e+008 ga >> Ser5HN-Arg3HG1 8.536 1.696 3.99e+008 ga >> Arg3HG1-Ser5HN 1.698 8.535 3.13e+008 ga >> Arg3HA-HG2 4.387 1.594 2.25e+009 ga >> Arg3HG2-HA 1.599 4.386 1.35e+009 ga >> Arg3HG2-HB2 1.600 1.792 7.35e+008 ga >> Arg3HD#-HG2 3.191 1.596 3.34e+009 ga >> Arg3HG2-HD# 1.599 3.191 3.27e+009 ga >> Arg3HG2-HG1 1.597 1.696 4.45e+009 ga >> Arg3HN-HG2 8.608 1.594 3.40e+008 ga >> Arg3HG2-HN 1.598 8.606 4.48e+008 ga >> Arg3HN-Met2HA 8.607 4.410 1.71e+009 ga >> Arg3HN-Met2HB# 8.607 2.008 5.44e+008 ga >> Arg3HA-Ile4HA 4.389 3.781 3.47e+008 ga >> Ile4HA-Arg3HA 3.778 4.387 3.03e+008 ga >> Ser5HN-Ile4HA 8.535 3.782 9.95e+008 ga >> Ile4HA-Ser5HN 3.786 8.534 6.56e+008 ga >> Ile4HA-HB 3.782 1.946 1.56e+010 ga >> Ile4HB-HA 1.946 3.781 2.80e+009 ga >> Ile4HN-HB 8.876 1.946 2.89e+009 ga >> Ile4HB-HN 1.947 8.875 5.60e+008 ga >> Ser5HA-Ile4HB 3.880 1.942 4.47e+008 ga >> Ile4HB-Ser5HA 1.944 3.877 1.22e+009 ga >> Ser5HN-Ile4HB 8.536 1.945 1.33e+009 ga >> Ile4HB-Ser5HN 1.946 8.534 1.54e+009 ga >> Ile4HB-Ile8HD# 1.943 0.767 6.04e+008 ga >> Ile4HA-HG11 3.782 1.569 7.63e+008 ga >> Ile4HG11-HA 1.569 3.781 1.32e+009 ga >> Ile4HG11-HB 1.569 1.946 3.18e+009 ga >> Ile4HN-HG11 8.876 1.570 1.43e+009 ga >> Ile4HG11-HN 1.570 8.875 2.79e+008 ga >> Ser5HN-Ile4HG11 8.535 1.573 5.13e+008 ga >> Ile4HG11-Ser5HN 1.571 8.534 6.02e+008 ga >> Ile4HA-HG12 3.782 1.250 1.08e+009 ga >> Ile4HG12-HA 1.252 3.781 1.72e+009 ga >> Ile4HB-HG12 1.945 1.249 1.76e+009 ga >> Ile4HG12-HB 1.253 1.946 1.62e+009 ga >> Ile4HG12-HG11 1.252 1.568 6.09e+009 ga >> Ile4HN-HG12 8.876 1.249 9.38e+008 ga >> Ile4HG12-HN 1.253 8.874 3.25e+008 ga >> Ile4HG12-Ser5HN 1.253 8.535 2.85e+008 ga >> Ile4HG12-Ile7HD# 1.251 0.823 1.32e+009 ga >> Arg3HA-Ile4HG2# 4.388 0.888 1.14e+009 ga >> Ile4HG2#-Arg3HA 0.888 4.386 4.83e+008 ga >> Ile4HG2#-Arg3HN 0.886 8.607 5.58e+008 ga >> Ile4HA-HG2# 3.782 0.888 3.48e+009 ga >> Ile4HG2#-HA 0.885 3.781 6.11e+009 ga >> Ile4HB-HG2# 1.946 0.888 4.96e+009 ga >> Ile4HG2#-HB 0.887 1.945 7.18e+009 ga >> Ile4HG12-HG2# 1.251 0.879 6.35e+009 ga >> Ile4HG2#-HG12 0.884 1.249 3.44e+009 ga >> Ile4HN-HG2# 8.877 0.889 1.31e+009 ga >> Ile4HG2#-HN 0.886 8.876 4.83e+008 ga >> Ser5HN-Ile4HG2# 8.535 0.889 1.46e+009 ga >> Ile4HG2#-Ser5HN 0.888 8.534 1.71e+009 ga >> Ile4HN-Met2HB# 8.874 2.005 4.58e+008 ga >> Ile4HN-Arg3HB2 8.876 1.790 5.60e+008 ga >> Ile4HN-Arg3HG1 8.876 1.694 4.83e+008 ga >> Ile4HN-Arg3HN 8.877 8.606 2.80e+008 ga >> Ile4HN-HA 8.877 3.781 1.24e+009 ga >> Ile4HN-Ser5HA 8.880 3.880 1.59e+008 ga >> Ile4HN-Ser5HN 8.877 8.534 7.09e+008 ga >> Ile4HN-Ile7HD# 8.876 0.826 4.64e+009 ga >> Ser5HN-HA 8.535 3.878 1.10e+009 ga >> Ser5HA-HN 3.879 8.534 1.05e+009 ga >> Ser5HA-Ile7HB 3.880 1.993 3.44e+008 ga >> Ile7HN-Ser5HA 7.716 3.879 2.27e+008 ga >> Ser5HA-Ile7HN 3.881 7.715 2.30e+008 ga >> Ile8HN-Ser5HA 7.833 3.879 6.54e+008 ga >> Ser5HA-Ile8HN 3.881 7.831 6.02e+008 ga >> Ser5HB#-HA 3.823 3.877 5.88e+009 ga >> Ser5HN-HB# 8.535 3.824 1.79e+009 ga >> Ser5HB#-HN 3.821 8.534 1.68e+009 ga >> Ser5HN-Met2HB# 8.535 2.004 4.73e+008 ga >> Arg6HN-HA 7.262 4.063 1.22e+009 ga >> Arg6HA-HN 4.063 7.260 7.63e+008 ga >> Arg6HA-Ile7HD# 4.062 0.826 8.99e+008 ga >> Ile7HN-Arg6HA 7.716 4.062 5.93e+008 ga >> Arg6HA-Ile7HN 4.063 7.716 4.67e+008 ga >> Leu9HN-Arg6HA 8.077 4.062 6.46e+008 ga >> Arg6HA-Leu9HN 4.063 8.077 5.18e+008 ga >> Asp10HN-Arg6HA 8.418 4.061 5.08e+008 ga >> Arg6HA-Asp10HN 4.064 8.416 3.49e+008 ga >> Arg6HB1-Ser5HA 2.001 3.878 3.32e+008 ga >> Arg6HA-HB1 4.063 2.002 2.02e+009 ga >> Arg6HB1-HA 2.001 4.063 2.93e+009 ga >> Arg6HD#-HB1 3.196 2.003 2.96e+008 ga >> Arg6HB1-HD# 2.002 3.196 6.02e+008 ga >> Arg6HB1-HE 1.996 7.650 9.63e+009 ga >> Arg6HN-HB1 7.261 2.001 1.69e+009 ga >> Arg6HB1-HN 2.001 7.260 1.45e+009 ga >> Arg6HA-HB2 4.063 1.919 1.91e+009 ga >> Arg6HB2-HA 1.921 4.062 2.38e+009 ga >> Arg6HN-HB2 7.261 1.919 1.81e+009 ga >> Arg6HB2-HN 1.922 7.261 1.47e+009 ga >> Ile7HN-Arg6HB2 7.717 1.921 8.34e+008 ga >> Arg6HB2-Ile7HN 1.923 7.715 5.38e+008 ga >> Arg6HA-HD# 4.063 3.197 2.18e+009 ga >> Arg6HD#-HA 3.198 4.062 2.08e+009 ga >> Arg6HD#-HB2 3.196 1.923 3.04e+008 ga >> Arg6HD#-HE 3.197 7.654 7.95e+008 ga >> Arg6HN-HD# 7.261 3.195 5.32e+008 ga >> Arg6HD#-HN 3.196 7.261 3.46e+008 ga >> Ile7HA-Arg6HD# 3.799 3.196 1.71e+009 ga >> Arg6HD#-Ile7HA 3.195 3.799 9.69e+008 ga >> Arg6HD#-Ile8HA 3.195 3.674 1.35e+009 ga >> Arg6HD#-Leu9HA 3.196 3.882 2.37e+008 ga >> Arg6HA-HG# 4.063 1.700 2.87e+009 ga >> Arg6HG#-HA 1.702 4.062 2.65e+009 ga >> Arg6HG#-HB1 1.700 2.004 3.43e+009 ga >> Arg6HG#-HB2 1.701 1.923 3.92e+009 ga >> Arg6HD#-HG# 3.195 1.698 8.82e+009 ga >> Arg6HG#-HD# 1.700 3.195 9.60e+009 ga >> Arg6HG#-HE 1.701 7.649 4.68e+008 ga >> Arg6HN-HG# 7.261 1.698 1.83e+009 ga >> Arg6HG#-HN 1.700 7.259 1.80e+009 ga >> Asp10HN-Arg6HG# 8.419 1.697 2.38e+008 ga >> Arg6HG#-Asp10HN 1.697 8.414 3.47e+008 ga >> Arg6HN-Ser5HA 7.258 3.879 8.05e+008 ga >> Ser5HN-Arg6HN 8.535 7.258 4.24e+008 ga >> Arg6HN-Ser5HN 7.262 8.535 6.05e+008 ga >> Ile7HN-Arg6HN 7.717 7.261 5.63e+008 ga >> Arg6HN-Ile7HN 7.263 7.716 6.54e+008 ga >> Ile7HA-Arg6HA 3.806 4.062 2.10e+008 ga >> Arg6HN-Ile7HA 7.262 3.806 1.52e+009 ga >> Ile7HA-Arg6HN 3.804 7.255 1.08e+009 ga >> Ile7HA-HG11 3.797 1.676 4.74e+009 ga >> Ile7HN-HA 7.717 3.803 2.00e+009 ga >> Ile7HA-HN 3.803 7.716 2.11e+009 ga >> Ile8HN-Ile7HA 7.832 3.802 1.82e+009 ga >> Ile7HA-Ile8HN 3.803 7.831 5.82e+008 ga >> Asp10HA-Ile7HA 4.248 3.802 9.19e+008 ga >> Ile7HA-Asp10HA 3.803 4.247 6.69e+008 ga >> Asp10HN-Ile7HA 8.418 3.803 5.91e+008 ga >> Ile7HA-Asp10HN 3.804 8.417 4.46e+008 ga >> Phe11HN-Ile7HA 7.685 3.799 2.13e+009 ga >> Ile7HA-Phe11HN 3.800 7.683 7.15e+008 ga >> Ile7HB-HA 1.991 3.802 6.11e+009 ga >> Ile7HN-HB 7.717 1.989 2.56e+009 ga >> Ile7HB-HN 1.991 7.716 2.28e+009 ga >> Ile8HA-Ile7HB 3.677 1.984 2.24e+008 ga >> Ile7HB-Ile8HA 1.991 3.674 6.12e+008 ga >> Ile8HN-Ile7HB 7.833 1.986 1.06e+009 ga >> Ile7HB-Ile8HN 1.988 7.832 1.17e+009 ga >> Ile7HB-Asp10HN 1.995 8.415 1.80e+008 ga >> Ile4HA-Ile7HD# 3.785 0.824 4.63e+009 ga >> Ile7HD#-Ile4HA 0.825 3.781 4.88e+009 ga >> Ile7HD#-Ser5HN 0.825 8.532 3.04e+008 ga >> Ile7HB-HD# 1.990 0.823 3.56e+009 ga >> Ile7HD#-HB 0.825 1.988 3.84e+009 ga >> Ile7HN-HD# 7.717 0.823 1.06e+009 ga >> Ile7HD#-HN 0.825 7.716 1.19e+009 ga >> Ile7HD#-Ile8HA 0.829 3.670 7.44e+008 ga >> Ile7HN-HG11 7.717 1.675 2.35e+009 ga >> Ile7HG11-HN 1.675 7.716 1.58e+009 ga >>Ile7HG11-Leu9HD1# 1.672 0.862 6.03e+009 ga >> Ile7HG12-HA 1.160 3.803 4.01e+009 ga >> Ile7HG12-HG11 1.166 1.672 2.26e+009 ga >> Ile7HG12-HN 1.160 7.716 1.48e+009 ga >> Ile7HG12-Ile8HN 1.159 7.832 5.11e+008 ga >> Ile7HB-HG2# 1.989 0.864 5.19e+009 ga >> Ile7HG2#-HB 0.865 1.988 5.39e+009 ga >> Ile7HG2#-HN 0.865 7.716 2.05e+009 ga >> Ile7HN-Ile8HG2# 7.717 0.864 1.47e+009 ga >> Leu9HN-Ile7HN 8.076 7.715 2.73e+008 ga >> Ile7HN-Leu9HN 7.715 8.076 1.70e+008 ga >> Ile7HN-Ile8HA 7.715 3.674 2.62e+008 ga >> Ile8HA-Ile7HN 3.675 7.714 2.11e+008 ga >> Ile8HN-HA 7.833 3.674 1.32e+009 ga >> Ile8HA-HN 3.676 7.831 1.08e+009 ga >> Ile8HA-Leu9HN 3.675 8.076 7.17e+008 ga >> Asp10HN-Ile8HA 8.418 3.674 2.95e+008 ga >> Ile8HA-Asp10HN 3.675 8.416 1.82e+008 ga >> Phe11HA-Ile8HA 4.270 3.674 2.30e+008 ga >> Ile8HA-Phe11HA 3.675 4.270 6.69e+008 ga >> Phe11HE#-Ile8HA 7.186 3.674 6.46e+008 ga >> Ile8HA-Phe11HE# 3.675 7.187 5.26e+008 ga >> Phe11HN-Ile8HA 7.683 3.674 5.70e+008 ga >> Ile8HA-Phe11HN 3.675 7.682 5.81e+008 ga >> Ser5HA-Ile8HB 3.881 1.854 1.65e+009 ga >> Ile8HB-Ser5HA 1.855 3.879 1.95e+009 ga >> Ile7HN-Ile8HB 7.717 1.850 4.82e+008 ga >> Ile8HB-Ile7HN 1.853 7.714 3.98e+008 ga >> Ile8HA-HB 3.675 1.854 1.44e+009 ga >> Ile8HB-HA 1.854 3.673 1.97e+009 ga >> Ile8HN-HB 7.832 1.851 1.77e+009 ga >> Ile8HB-HN 1.852 7.832 1.97e+009 ga >> Ile8HB-Leu9HD1# 1.855 0.862 5.96e+009 ga >> Asp10HN-Ile8HB 8.418 1.855 2.67e+008 ga >> Ile8HB-Asp10HN 1.855 8.416 3.13e+008 ga >> Ile4HG11-Ile8HD# 1.566 0.769 8.53e+008 ga >> Ile8HD#-Ile4HG11 0.774 1.566 1.29e+009 ga >> Ile8HD#-Ser5HN 0.768 8.534 2.10e+008 ga >> Ile7HB-Ile8HD# 1.986 0.768 8.99e+008 ga >> Ile8HD#-Ile7HB 0.771 1.987 4.87e+008 ga >> Ile7HN-Ile8HD# 7.716 0.769 3.17e+008 ga >> Ile8HD#-Ile7HN 0.770 7.715 3.73e+008 ga >> Ile8HA-HD# 3.675 0.768 1.86e+009 ga >> Ile8HD#-HA 0.772 3.674 2.82e+009 ga >> Ile8HG11-HD# 1.751 0.768 4.24e+009 ga >> Ile8HD#-HG11 0.772 1.750 2.62e+009 ga >> Ile8HD#-HG12 0.772 1.035 3.39e+009 ga >> Ile8HN-HD# 7.833 0.769 1.47e+009 ga >> Ile8HD#-HN 0.771 7.832 1.86e+009 ga >> Ile8HA-HG11 3.676 1.751 1.76e+009 ga >> Ile8HG11-HA 1.752 3.674 2.46e+009 ga >> Ser5HA-Ile8HG12 3.880 1.032 2.70e+008 ga >> Ile8HG12-Ser5HA 1.033 3.878 4.08e+008 ga >> Ile8HA-HG12 3.675 1.032 1.71e+009 ga >> Ile8HG12-HA 1.033 3.674 2.36e+009 ga >> Ile8HB-HG12 1.853 1.031 1.38e+009 ga >> Ile8HG12-HB 1.033 1.852 1.55e+009 ga >> Ile8HG11-HG12 1.751 1.032 4.00e+009 ga >> Ile8HG12-HG11 1.033 1.751 4.51e+009 ga >> Ile8HN-HG12 7.833 1.031 1.09e+009 ga >> Ile8HG12-HN 1.033 7.832 1.26e+009 ga >> Ile8HG12-Leu9HN 1.035 8.074 4.05e+008 ga >> Arg6HA-Ile8HG2# 4.063 0.864 1.25e+009 ga >> Ile8HG2#-Arg6HA 0.864 4.062 2.00e+009 ga >> Ile8HG2#-Arg6HD# 0.863 3.197 2.79e+009 ga >> Ile7HA-Ile8HG2# 3.803 0.864 6.43e+009 ga >> Ile8HG2#-Ile7HA 0.864 3.803 7.75e+009 ga >> Ile8HA-HG2# 3.675 0.863 4.03e+009 ga >> Ile8HG2#-HA 0.864 3.674 5.63e+009 ga >> Ile8HG2#-HB 0.864 1.853 5.36e+009 ga >> Ile8HN-HG2# 7.833 0.863 5.06e+009 ga >> Ile8HG2#-HN 0.864 7.832 6.79e+009 ga >> Ile8HN-Ile7HN 7.835 7.717 1.34e+009 ga >> Ile8HN-Leu9HN 7.831 8.076 1.19e+009 ga >> Leu9HA-HN 3.886 8.076 1.96e+009 ga >> Asp10HA-Leu9HA 4.247 3.884 3.55e+008 ga >> Leu9HA-Asp10HA 3.883 4.246 2.35e+008 ga >> Asp10HN-Leu9HA 8.418 3.885 7.92e+008 ga >> Leu9HA-Asp10HN 3.886 8.417 7.20e+008 ga >> Leu9HA-Phe11HB# 3.882 3.198 9.00e+008 ga >> Phe11HE#-Leu9HA 7.185 3.881 2.44e+008 ga >> Leu9HA-Phe11HE# 3.885 7.186 1.50e+008 ga >> Phe11HN-Leu9HA 7.684 3.885 2.71e+008 ga >> Leu9HA-Phe11HN 3.885 7.683 2.79e+008 ga >> Leu9HA-Leu12HD2# 3.885 0.782 3.01e+009 ga >> Phe13HE#-Leu9HA 7.343 3.885 4.45e+008 ga >> Leu9HA-Phe13HE# 3.886 7.342 5.32e+008 ga >> Phe13HN-Leu9HA 8.146 3.885 4.08e+008 ga >> Leu9HA-Phe13HN 3.886 8.147 3.15e+008 ga >> Arg6HA-Leu9HB1 4.063 1.781 2.73e+009 ga >> Leu9HB1-Arg6HA 1.783 4.061 2.31e+009 ga >> Leu9HB1-Ile7HA 1.784 3.800 7.11e+007 ga >> Leu9HA-HB1 3.886 1.781 3.43e+009 ga >> Leu9HB1-HA 1.782 3.885 4.01e+009 ga >> Leu9HB1-HN 1.782 8.076 3.33e+009 ga >> Leu9HB1-Asp10HB1 1.781 2.997 1.29e+009 ga >> Asp10HN-Leu9HB1 8.418 1.781 1.30e+009 ga >> Leu9HB1-Asp10HN 1.781 8.417 1.64e+009 ga >> Leu9HB1-Phe11HN 1.778 7.682 1.36e+009 ga >>Leu9HB1-Leu12HD1# 1.782 0.861 1.30e+010 ga >> Leu9HB1-Phe13HE# 1.783 7.342 4.39e+008 ga >> Phe13HZ-Leu9HB1 7.249 1.785 7.82e+008 ga >> Leu9HB1-Phe13HZ 1.783 7.244 6.75e+008 ga >> Arg6HA-Leu9HB2 4.062 1.508 5.64e+010 ga >> Leu9HB2-Arg6HA 1.507 4.061 5.62e+010 ga >> Leu9HB2-Arg6HD# 1.506 3.197 4.75e+008 ga >> Leu9HB2-Ile7HG11 1.503 1.673 2.71e+009 ga >> Leu9HA-HB2 3.886 1.508 2.19e+009 ga >> Leu9HB2-HA 1.509 3.885 2.59e+009 ga >> Leu9HB2-HB1 1.510 1.781 6.38e+009 ga >> Leu9HN-HB2 8.077 1.508 1.15e+009 ga >> Leu9HB2-HN 1.509 8.076 1.40e+009 ga >> Asp10HA-Leu9HB2 4.249 1.511 2.59e+009 ga >> Leu9HB2-Asp10HA 1.502 4.246 1.21e+009 ga >> Asp10HN-Leu9HB2 8.418 1.509 7.01e+008 ga >> Leu9HB2-Asp10HN 1.509 8.417 9.02e+008 ga >>Leu9HB2-Leu12HD1# 1.510 0.860 5.54e+009 ga >>Leu9HB2-Leu12HD2# 1.502 0.780 9.42e+008 ga >> Phe13HE#-Leu9HB2 7.343 1.504 4.17e+008 ga >> Leu9HB2-Phe13HE# 1.509 7.342 4.61e+008 ga >> Phe13HZ-Leu9HB2 7.245 1.503 3.93e+008 ga >> Leu9HB2-Phe13HZ 1.508 7.244 3.06e+008 ga >> Leu9HD1#-HB1 0.862 1.780 1.86e+010 ga >> Leu9HD1#-HB2 0.861 1.509 3.61e+010 ga >> Asp10HN-Leu9HD1# 8.417 0.862 1.03e+009 ga >> Leu9HD1#-Asp10HN 0.862 8.417 1.60e+009 ga >> Leu9HN-Phe13HZ 8.076 7.245 1.73e+008 ga >> Asp10HA-Ile8HA 4.249 3.675 1.41e+008 ga >> Asp10HN-HA 8.418 4.246 4.08e+009 ga >> Asp10HA-HN 4.247 8.417 3.88e+009 ga >> Phe11HN-Asp10HA 7.683 4.246 1.98e+009 ga >> Asp10HA-Phe11HN 4.248 7.682 2.21e+009 ga >> Asp10HA-Phe13HN 4.250 8.147 6.86e+008 ga >> Asp10HB1-Ile7HD# 3.006 0.838 6.21e+008 ga >> Asp10HB1-Leu9HN 3.010 8.076 6.82e+008 ga >> Asp10HA-HB1 4.247 2.997 3.21e+009 ga >> Asp10HB1-HA 3.001 4.246 3.20e+009 ga >> Asp10HN-HB1 8.417 2.999 9.38e+008 ga >> Asp10HB1-HN 3.002 8.417 9.06e+008 ga >> Phe11HN-Asp10HB1 7.682 2.997 5.31e+008 ga >> Asp10HB1-Phe11HN 3.002 7.681 4.75e+008 ga >> Asp10HB2-Leu9HB1 2.613 1.782 2.99e+008 ga >> Asp10HB2-HA 2.615 4.246 2.43e+009 ga >> Asp10HB2-HB1 2.614 2.997 8.16e+009 ga >> Asp10HB2-HN 2.614 8.417 9.20e+008 ga >> Asp10HB2-Phe11HN 2.617 7.682 3.49e+008 ga >>Asp10HB2-Leu12HD1# 2.613 0.860 9.79e+008 ga >> Asp10HB2-Leu12HN 2.615 8.077 2.49e+008 ga >>Asp10HB2-Phe13HB1 2.614 3.241 1.15e+009 ga >>Asp10HB2-Phe13HE# 2.614 7.342 4.20e+008 ga >> Asp10HB2-Phe13HN 2.614 8.147 5.15e+008 ga >>Asp10HB2-Leu14HB1 2.612 1.739 3.06e+008 ga >> Asp10HB2-Leu14HG 2.613 1.636 4.55e+008 ga >> Asp10HB2-Leu14HN 2.615 7.805 3.54e+008 ga >> Phe11HE#-HA 7.186 4.271 2.22e+009 ga >> Phe11HA-HE# 4.272 7.186 1.94e+009 ga >> Phe11HN-HA 7.683 4.270 1.34e+009 ga >> Phe11HA-HN 4.269 7.682 1.65e+009 ga >> Leu12HN-Phe11HA 8.077 4.269 6.95e+008 ga >> Phe11HA-Leu12HN 4.249 8.077 1.87e+009 ga >>Phe11HB#-Ile8HG2# 3.197 0.863 1.44e+009 ga >> Asp10HN-Phe11HB# 8.418 3.198 7.07e+008 ga >> Phe11HB#-Asp10HN 3.198 8.417 5.81e+008 ga >> Phe11HA-HB# 4.272 3.202 6.26e+009 ga >> Phe11HB#-HA 3.197 4.271 5.68e+009 ga >> Phe11HE#-HB# 7.186 3.199 5.25e+009 ga >> Phe11HB#-HE# 3.196 7.186 4.31e+009 ga >> Phe11HN-HB# 7.683 3.200 4.64e+009 ga >> Phe11HB#-HN 3.197 7.682 3.87e+009 ga >> Leu12HN-Phe11HB# 8.078 3.199 2.50e+009 ga >> Phe11HB#-Leu12HN 3.197 8.077 2.00e+009 ga >>Phe11HE#-Ile7HG11 7.188 1.675 6.25e+008 ga >>Phe11HE#-Leu9HD1# 7.187 0.862 1.39e+009 ga >> Phe11HN-HE# 7.683 7.186 7.18e+008 ga >> Phe11HE#-HN 7.186 7.682 6.82e+008 ga >> Leu12HN-Phe11HE# 8.078 7.187 7.04e+008 ga >> Phe11HE#-Leu12HN 7.187 8.077 6.33e+008 ga >> Phe11HE#-Arg15HA 7.185 4.161 2.56e+009 ga >> Phe11HN-Leu9HD1# 7.684 0.862 9.07e+008 ga >> Asp10HN-Phe11HN 8.418 7.682 1.14e+009 ga >> Phe11HN-Asp10HN 7.682 8.417 1.05e+009 ga >> Leu12HN-Phe11HN 8.077 7.682 1.35e+009 ga >> Phe11HN-Leu12HN 7.683 8.077 1.06e+009 ga >> Phe13HN-Phe11HN 8.145 7.681 3.32e+008 ga >> Phe11HN-Phe13HN 7.682 8.147 2.51e+008 ga >> Phe11HE#-Leu12HA 7.186 3.794 9.87e+008 ga >> Leu12HA-Phe11HE# 3.794 7.187 8.51e+008 ga >> Leu12HN-HA 8.078 3.794 1.90e+009 ga >> Leu12HA-HN 3.795 8.077 1.74e+009 ga >> Phe13HE#-Leu12HA 7.342 3.795 2.09e+008 ga >> Leu12HA-Phe13HE# 3.794 7.342 2.14e+008 ga >> Phe13HN-Leu12HA 8.147 3.793 7.48e+008 ga >> Leu12HA-Phe13HN 3.793 8.147 6.62e+008 ga >> Leu12HA-Leu14HN 3.794 7.807 1.75e+008 ga >> Arg15HN-Leu12HA 7.874 3.792 1.71e+008 ga >> Leu12HA-Arg15HN 3.793 7.873 2.41e+009 ga >>Leu12HB1-Phe11HB# 1.867 3.202 9.60e+008 ga >>Phe11HE#-Leu12HB1 7.187 1.867 1.03e+009 ga >>Leu12HB1-Phe11HE# 1.868 7.186 1.12e+009 ga >> Phe11HN-Leu12HB1 7.684 1.864 3.02e+008 ga >> Leu12HB1-Phe11HN 1.865 7.683 5.89e+008 ga >> Leu12HA-HB1 3.793 1.867 4.14e+008 ga >> Leu12HB1-HA 1.867 3.794 1.68e+009 ga >> Leu12HN-HB1 8.077 1.861 3.06e+009 ga >> Leu12HB1-HN 1.862 8.077 3.43e+009 ga >>Leu12HB1-Phe13HE# 1.866 7.342 2.31e+008 ga >> Phe13HN-Leu12HB1 8.147 1.868 3.99e+008 ga >> Leu12HB1-Phe13HN 1.868 8.147 5.07e+008 ga >> Leu12HB1-Phe13HZ 1.860 7.244 2.26e+008 ga >> Ile8HA-Leu12HB2 3.676 1.681 2.33e+008 ga >> Leu12HB2-Ile8HA 1.681 3.670 4.42e+008 ga >> Leu9HA-Leu12HB2 3.885 1.683 2.07e+009 ga >> Leu12HB2-Leu9HA 1.685 3.883 2.34e+009 ga >>Leu12HB2-Phe11HE# 1.676 7.186 6.28e+008 ga >> Leu12HB2-Phe11HN 1.678 7.684 5.55e+009 ga >> Leu12HB2-HA 1.677 3.798 4.76e+009 ga >> Leu12HB2-HB1 1.685 1.868 1.91e+009 ga >> Leu12HN-HB2 8.077 1.680 2.86e+009 ga >> Leu12HB2-HN 1.681 8.076 1.82e+009 ga >>Leu12HB2-Phe13HE# 1.680 7.342 3.17e+008 ga >> Phe13HN-Leu12HB2 8.148 1.680 1.41e+009 ga >> Leu12HB2-Phe13HN 1.681 8.146 1.28e+009 ga >> Leu9HA-Leu12HD1# 3.885 0.858 6.62e+009 ga >> Leu12HD1#-Leu9HA 0.859 3.884 8.52e+009 ga >>Asp10HB1-Leu12HD1# 3.002 0.861 1.14e+009 ga >>Leu12HD1#-Asp10HB1 0.861 2.999 2.85e+009 ga >>Leu12HD1#-Phe11HE# 0.863 7.187 1.83e+009 ga >>Leu12HD1#-Phe11HN 0.863 7.683 1.37e+009 ga >> Leu12HD1#-HN 0.862 8.076 4.42e+009 ga >>Phe13HE#-Leu12HD1# 7.343 0.858 1.26e+009 ga >>Leu12HD1#-Phe13HE# 0.859 7.342 1.91e+009 ga >>Leu12HD1#-Phe13HN 0.860 8.147 9.17e+008 ga >>Phe13HZ-Leu12HD1# 7.245 0.857 1.57e+009 ga >>Leu12HD1#-Phe13HZ 0.859 7.243 2.09e+009 ga >> Leu12HD2#-Ser5HA 0.779 3.882 3.93e+009 ga >>Leu12HD2#-Asp10HN 0.780 8.416 2.86e+008 ga >>Leu12HD2#-Phe11HA 0.781 4.270 3.13e+008 ga >>Phe11HB#-Leu12HD2# 3.193 0.779 1.09e+009 ga >>Leu12HD2#-Phe11HB# 0.779 3.200 2.52e+010 ga >>Phe11HE#-Leu12HD2# 7.187 0.778 2.27e+009 ga >>Leu12HD2#-Phe11HE# 0.779 7.187 3.05e+009 ga >>Phe11HN-Leu12HD2# 7.684 0.781 3.45e+008 ga >>Leu12HD2#-Phe11HN 0.780 7.682 6.10e+008 ga >> Leu12HA-HD2# 3.793 0.778 6.51e+009 ga >> Leu12HD2#-HA 0.779 3.792 9.30e+009 ga >> Leu12HB1-HD2# 1.866 0.780 8.51e+009 ga >> Leu12HD2#-HB1 0.780 1.864 1.11e+010 ga >> Leu12HB2-HD2# 1.681 0.783 4.62e+009 ga >> Leu12HD2#-HB2 0.783 1.681 5.17e+010 ga >> Leu12HD2#-HG 0.783 1.102 5.32e+009 ga >> Leu12HN-HD2# 8.078 0.781 2.44e+009 ga >> Leu12HD2#-HN 0.781 8.077 3.46e+009 ga >>Phe13HE#-Leu12HD2# 7.342 0.784 4.37e+008 ga >>Leu12HD2#-Phe13HE# 0.783 7.342 7.23e+008 ga >>Phe13HN-Leu12HD2# 8.147 0.781 7.65e+008 ga >>Leu12HD2#-Phe13HN 0.782 8.147 1.03e+009 ga >>Phe13HZ-Leu12HD2# 7.245 0.783 5.72e+008 ga >>Leu12HD2#-Phe13HZ 0.784 7.243 6.80e+008 ga >>Arg15HD#-Leu12HD2# 2.990 0.779 6.27e+008 ga >>Leu12HD2#-Arg15HD# 0.779 2.989 1.06e+009 ga >> Leu9HA-Leu12HG 3.887 1.101 9.51e+008 ga >> Leu12HG-Leu9HA 1.105 3.886 8.20e+008 ga >> Phe11HE#-Leu12HG 7.189 1.102 1.38e+008 ga >> Leu12HG-Phe11HE# 1.105 7.186 2.61e+008 ga >> Leu12HA-HG 3.793 1.103 9.45e+009 ga >> Leu12HG-HA 1.104 3.793 2.87e+009 ga >> Leu12HB1-HG 1.868 1.103 1.98e+009 ga >> Leu12HG-HB1 1.104 1.870 1.54e+009 ga >> Leu12HB2-HG 1.681 1.103 5.43e+009 ga >> Leu12HG-HB2 1.104 1.681 4.56e+009 ga >> Leu12HN-HG 8.078 1.102 1.23e+009 ga >> Leu12HG-HN 1.103 8.077 1.56e+009 ga >> Phe13HE#-Leu12HG 7.343 1.104 3.08e+008 ga >> Leu12HG-Phe13HE# 1.104 7.342 4.69e+008 ga >> Phe13HN-Leu12HG 8.147 1.102 7.33e+008 ga >> Leu12HG-Phe13HN 1.104 8.147 8.96e+008 ga >> Leu12HG-Phe13HZ 1.103 7.243 2.27e+008 ga >> Leu12HN-Ile8HA 8.077 3.674 8.81e+008 ga >> Leu12HN-Ile8HG12 8.077 1.031 4.02e+008 ga >> Leu12HN-Leu9HA 8.077 3.884 2.04e+009 ga >> Leu12HN-Leu9HB1 8.077 1.782 4.92e+009 ga >> Leu12HN-Leu9HD1# 8.077 0.862 3.42e+009 ga >> Leu12HN-Asp10HA 8.077 4.247 9.82e+008 ga >> Leu12HN-Asp10HB1 8.078 3.003 1.70e+009 ga >> Asp10HN-Leu12HN 8.417 8.077 1.18e+009 ga >> Leu12HN-Asp10HN 8.077 8.416 1.20e+009 ga >> Phe13HN-Leu12HN 8.146 8.079 1.62e+009 ga >> Leu12HN-Phe13HN 8.079 8.149 6.65e+008 ga >> Phe13HA-Leu9HD1# 4.488 0.862 2.29e+008 ga >>Phe13HA-Leu12HD2# 4.489 0.784 1.81e+008 ga >> Phe13HA-Leu12HN 4.488 8.076 2.42e+008 ga >> Phe13HA-HB2 4.488 3.019 2.39e+009 ga >> Phe13HA-HE# 4.488 7.342 1.71e+009 ga >> Phe13HA-HN 4.489 8.147 1.44e+009 ga >> Phe13HA-HZ 4.488 7.243 2.91e+008 ga >> Phe13HA-Leu14HN 4.488 7.805 9.59e+008 ga >> Phe13HA-Lys16HN 4.486 8.046 1.71e+008 ga >> Phe13HA-HB1 4.488 3.240 2.54e+009 ga >> Phe13HB1-HA 3.233 4.486 9.01e+008 ga >> Phe13HE#-HB1 7.343 3.241 1.55e+009 ga >> Phe13HB1-HE# 3.236 7.342 1.52e+009 ga >> Phe13HN-HB1 8.148 3.240 2.18e+009 ga >> Phe13HB1-HN 3.235 8.147 1.61e+009 ga >> Phe13HZ-HB1 7.244 3.240 3.44e+008 ga >> Phe13HB1-HZ 3.236 7.243 3.16e+008 ga >> Leu14HN-Phe13HB1 7.806 3.240 9.15e+008 ga >> Phe13HB1-Leu14HN 3.235 7.805 7.37e+008 ga >> Phe13HB1-HB2 3.235 3.019 6.36e+009 ga >> Phe13HB2-HB1 3.022 3.240 6.52e+009 ga >> Phe13HE#-HB2 7.343 3.017 1.68e+009 ga >> Phe13HB2-HE# 3.021 7.342 1.94e+009 ga >> Phe13HN-HB2 8.148 3.017 2.27e+009 ga >> Phe13HB2-HN 3.020 8.147 2.29e+009 ga >> Phe13HZ-HB2 7.245 3.018 3.29e+008 ga >> Phe13HB2-HZ 3.021 7.243 3.49e+008 ga >> Leu14HN-Phe13HB2 7.805 3.011 1.30e+009 ga >> Phe13HB2-Leu14HN 3.016 7.805 1.27e+009 ga >> Leu12HN-Phe13HE# 8.077 7.342 3.43e+008 ga >> Phe13HE#-Leu12HN 7.343 8.077 1.94e+008 ga >> Phe13HN-HE# 8.147 7.342 7.75e+008 ga >> Phe13HE#-HN 7.343 8.147 6.20e+008 ga >> Leu14HN-Phe13HE# 7.806 7.341 3.23e+008 ga >> Phe13HE#-Leu14HN 7.343 7.805 1.48e+008 ga >> Phe13HN-Leu14HA 8.146 4.249 8.32e+008 ga >> Phe13HN-Arg15HN 8.145 7.874 2.24e+008 ga >> Phe13HN-HZ 8.144 7.243 1.72e+008 ga >> Phe13HZ-HN 7.246 8.147 1.25e+008 ga >>Leu14HA-Leu12HD1# 4.250 0.860 9.58e+009 ga >> Phe13HE#-Leu14HA 7.341 4.249 2.53e+008 ga >> Leu14HA-Phe13HE# 4.249 7.342 2.75e+008 ga >> Leu14HN-HA 7.805 4.250 2.09e+009 ga >> Leu14HA-HN 4.251 7.805 2.54e+009 ga >> Arg15HN-Leu14HA 7.875 4.250 1.79e+009 ga >> Leu14HA-Arg15HN 4.251 7.874 1.99e+009 ga >>Phe11HE#-Leu14HB1 7.188 1.736 4.21e+008 ga >>Leu14HB1-Phe11HE# 1.737 7.186 4.54e+008 ga >> Leu12HA-Leu14HB1 3.794 1.740 2.50e+009 ga >> Leu14HB1-Leu12HA 1.743 3.792 9.97e+009 ga >> Phe13HN-Leu14HB1 8.147 1.738 1.09e+008 ga >> Leu14HB1-Phe13HN 1.735 8.145 1.94e+008 ga >> Leu14HA-HB1 4.251 1.737 2.84e+009 ga >> Leu14HB1-HA 1.736 4.250 3.35e+009 ga >> Leu14HB1-HN 1.736 7.805 1.64e+009 ga >> Leu14HA-HB2 4.250 1.544 1.94e+009 ga >> Leu14HB2-HA 1.546 4.249 2.66e+009 ga >> Leu14HB2-HG 1.548 1.637 2.05e+009 ga >> Leu14HN-HB2 7.805 1.544 1.55e+009 ga >> Leu14HB2-HN 1.547 7.804 1.36e+009 ga >>Leu14HB2-Arg15HB1 1.547 1.736 8.31e+009 ga >> Arg15HN-Leu14HB2 7.875 1.543 4.03e+008 ga >> Leu14HB2-Arg15HN 1.546 7.873 3.09e+008 ga >>Leu14HG-Leu12HD1# 1.638 0.857 2.95e+009 ga >> Leu14HG-Phe13HB1 1.639 3.231 6.71e+008 ga >> Leu14HG-Phe13HE# 1.643 7.341 1.27e+009 ga >> Leu14HA-HG 4.251 1.638 1.19e+010 ga >> Leu14HG-HA 1.639 4.249 1.89e+009 ga >> Leu14HN-HG 7.805 1.637 1.78e+009 ga >> Leu14HG-HN 1.639 7.804 1.84e+009 ga >> Phe13HN-Leu14HN 8.148 7.805 1.46e+009 ga >> Leu14HN-Phe13HN 7.805 8.147 1.27e+009 ga >> Leu14HN-Arg15HN 7.806 7.872 1.06e+009 ga >> Leu14HN-Lys17HB1 7.806 1.736 2.45e+009 ga >> Leu14HN-Arg15HA 7.805 4.161 2.22e+008 ga >> Arg15HA-Leu14HN 4.161 7.805 6.36e+009 ga >> Arg15HN-HA 7.875 4.160 1.90e+009 ga >> Arg15HA-HN 4.161 7.873 1.23e+009 ga >> Arg15HA-Lys16HB2 4.161 1.669 2.35e+009 ga >> Lys16HN-Arg15HA 8.048 4.160 2.31e+009 ga >> Arg15HA-Lys16HN 4.161 8.047 2.32e+009 ga >> Arg15HA-HB1 4.161 1.735 2.21e+009 ga >> Arg15HB1-HA 1.735 4.160 2.78e+009 ga >> Arg15HB1-HD# 1.735 2.989 1.89e+009 ga >> Arg15HB1-HN 1.735 7.873 1.65e+010 ga >> Arg15HB2-HA 1.670 4.160 2.69e+009 ga >> Arg15HD#-HB2 2.989 1.670 2.73e+009 ga >> Arg15HB2-HD# 1.670 2.988 3.03e+009 ga >> Arg15HB2-HN 1.669 7.874 1.02e+009 ga >>Arg15HB2-Lys16HB1 1.670 1.792 1.12e+010 ga >>Phe11HE#-Arg15HD# 7.187 2.989 7.50e+008 ga >>Arg15HD#-Phe11HE# 2.989 7.187 7.83e+008 ga >> Leu12HA-Arg15HD# 3.794 2.991 8.93e+008 ga >> Arg15HD#-Leu12HA 2.990 3.793 5.94e+008 ga >> Arg15HA-HD# 4.161 2.988 1.28e+009 ga >> Arg15HD#-HA 2.989 4.160 1.47e+009 ga >> Arg15HE-HD# 7.420 2.988 3.74e+008 ga >> Arg15HD#-HE 2.989 7.419 6.71e+008 ga >> Arg15HN-HD# 7.876 2.990 5.45e+008 ga >> Arg15HD#-HN 2.990 7.874 4.96e+008 ga >> Arg15HD#-Lys16HN 2.990 8.049 1.90e+008 ga >>Arg15HD#-Lys17HB1 2.991 1.736 1.89e+009 ga >>Arg15HG#-Phe11HE# 1.496 7.187 3.99e+008 ga >> Leu12HA-Arg15HG# 3.790 1.493 2.30e+009 ga >> Arg15HG#-Leu12HA 1.496 3.794 1.17e+009 ga >> Leu14HN-Arg15HG# 7.806 1.494 3.82e+008 ga >> Arg15HG#-Leu14HN 1.496 7.803 8.69e+009 ga >> Arg15HA-HG# 4.161 1.491 1.90e+009 ga >> Arg15HG#-HA 1.494 4.160 2.28e+009 ga >> Arg15HD#-HG# 2.989 1.492 5.36e+009 ga >> Arg15HG#-HD# 1.494 2.989 5.43e+009 ga >> Arg15HG#-HE 1.493 7.419 3.16e+008 ga >> Arg15HN-HG# 7.875 1.496 1.92e+009 ga >> Arg15HG#-HN 1.495 7.874 1.15e+009 ga >> Lys16HN-Arg15HG# 8.053 1.494 1.13e+009 ga >> Arg15HG#-Lys16HN 1.496 8.048 7.70e+008 ga >>Arg15HN-Leu12HD1# 7.870 0.859 1.34e+007 ga >> Arg15HN-Lys16HB2 7.875 1.668 1.64e+009 ga >> Lys16HN-Arg15HN 8.048 7.873 7.34e+008 ga >> Arg15HN-Lys16HN 7.875 8.046 6.39e+008 ga >> Arg15HN-Lys17HB1 7.875 1.736 1.66e+009 ga >> Lys16HN-HA 8.047 4.219 1.06e+009 ga >> Lys16HA-HN 4.221 8.047 1.29e+009 ga >> Lys17HN-Lys16HA 7.846 4.219 4.04e+009 ga >> Lys16HA-Lys17HN 4.220 7.846 4.10e+009 ga >> Lys16HA-HB1 4.220 1.791 2.10e+009 ga >> Lys16HB1-HA 1.790 4.219 2.42e+009 ga >> Lys16HB1-HN 1.788 8.049 1.80e+009 ga >> Lys16HB2-HA 1.667 4.219 2.39e+009 ga >> Lys16HN-HB2 8.049 1.667 1.74e+009 ga >> Lys16HB2-HN 1.669 8.047 2.51e+009 ga >> Lys16HD#-HA 1.606 4.219 1.27e+009 ga >> Lys16HG#-Arg15HA 1.378 4.157 3.20e+008 ga >>Lys16HG#-Arg15HB2 1.384 1.677 1.84e+010 ga >> Lys16HA-HG# 4.220 1.377 1.53e+009 ga >> Lys16HG#-HA 1.380 4.219 1.72e+009 ga >> Lys16HG#-HD# 1.384 1.616 1.88e+009 ga >> Lys16HN-HG# 8.048 1.381 7.12e+008 ga >> Lys16HG#-HN 1.381 8.047 9.01e+008 ga >> Lys17HN-Lys16HG# 7.847 1.377 4.21e+008 ga >> Lys16HG#-Lys17HN 1.380 7.845 5.44e+008 ga >> Lys17HN-HA 7.845 4.056 1.52e+009 ga >> Lys17HA-HN 4.056 7.845 1.29e+009 ga >> Lys17HB1-Lys16HN 1.736 8.047 1.70e+009 ga >> Lys17HB1-HA 1.736 4.048 1.56e+009 ga >> Lys17HA-HB2 4.056 1.644 9.24e+008 ga >> Lys17HB2-HA 1.644 4.053 1.43e+009 ga >> Lys17HN-HB2 7.846 1.648 2.68e+009 ga >> Lys17HB2-HN 1.646 7.846 2.50e+009 ga >> Lys17HA-HD# 4.057 1.600 5.78e+008 ga >> Lys17HD#-HA 1.601 4.053 8.19e+008 ga >>Lys17HG#-Lys16HB2 1.334 1.660 2.37e+008 ga >>Lys17HG#-Lys16HD# 1.338 1.613 1.60e+009 ga >> Lys17HA-HG# 4.055 1.333 5.06e+008 ga >> Lys17HG#-HA 1.332 4.055 7.65e+008 ga >> Lys17HN-HG# 7.847 1.332 5.75e+008 ga >> Lys17HG#-HN 1.333 7.846 7.65e+008 ga >> Lys17HN-Lys16HB1 7.841 1.785 1.06e+009 ga >> Lys17HN-Lys16HN 7.847 8.047 4.98e+008 ga >> Lys17HN-HB1 7.841 1.743 1.87e+009 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 . . 30433 1 >> 2 . . H 1 H . . 10.0 ppm . . . 5.0 . . 30433 1 >> >> stop_ >> >>save_ >> ; save_