data_30601 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CSP1-cyc(Dap6E10) ; _BMRB_accession_number 30601 _BMRB_flat_file_name bmr30601.str _Entry_type original _Submission_date 2019-04-16 _Accession_date 2019-04-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 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" 94 "13C chemical shifts" 24 "15N chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-06 update BMRB 'update entry citation' 2020-01-06 original author 'original release' stop_ _Original_release_date 2020-01-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity in Streptococcus pneumoniae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31915298 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Y. . . 2 Lin J. . . 3 Harrington A. . . 4 Cornilescu G. . . 5 Lau G. . . 6 Tal-Gan Y. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. USA' _Journal_volume 117 _Journal_issue 3 _Journal_ASTM PNASA6 _Journal_ISSN 1091-6490 _Journal_CSD 0040 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1689 _Page_last 1699 _Year 2020 _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 entity_1 _Molecular_mass 2218.689 _Mol_thiol_state 'not present' _Details ; DPP and GLU were chemically added to the 6th and 10th positions chemically and then cyclized. However, during structure calculation, GLU10 was labeled as GLN10 to construct the macrocycle for convenience. GLN10 was kept in the final coordinate file and chemical shift file for consistency. The actual sequence is still: EMRLS(DPP)FFR(GLU)FILQRKK ; ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; EMRLSXFFRQFILQRKK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 MET 3 ARG 4 LEU 5 SER 6 DPP 7 PHE 8 PHE 9 ARG 10 GLN 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_ ###################### # Polymer residues # ###################### save_chem_comp_DPP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'DIAMINOPROPANOIC ACID' _BMRB_code DPP _PDB_code DPP _Standard_residue_derivative . _Molecular_mass 104.108 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? NG NG N . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB NG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING NG HG1 ? ? SING NG HG2 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 '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 ; 1.9 mM CSP1-cyc(Dap6E10), 250 mM Deuterium DPC, 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM na KH2PO4, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.9 mM 'natural abundance' DPC 250 mM Deuterium 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM na 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 9 _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 0.000 na indirect . . . 0.25144953 water H 1 protons ppm 4.771 na direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 na indirect . . . 0.10132912 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 4.519 0.00 . 2 2 2 MET HB2 H 2.052 0.00 . 3 2 2 MET HG2 H 2.596 0.00 . 4 2 2 MET HG3 H 2.553 0.00 . 5 2 2 MET CA C 55.819 0.00 . 6 3 3 ARG H H 8.681 0.00 . 7 3 3 ARG HA H 4.423 0.00 . 8 3 3 ARG HB2 H 1.862 0.00 . 9 3 3 ARG HB3 H 1.795 0.00 . 10 3 3 ARG HG2 H 1.652 0.00 . 11 3 3 ARG HG3 H 1.601 0.00 . 12 3 3 ARG HD2 H 3.209 0.00 . 13 3 3 ARG CA C 56.052 0.00 . 14 3 3 ARG CB C 31.073 0.00 . 15 3 3 ARG N N 123.604 0.00 . 16 4 4 LEU H H 8.491 0.00 . 17 4 4 LEU HA H 4.386 0.00 . 18 4 4 LEU HB2 H 1.683 0.00 . 19 4 4 LEU HB3 H 1.670 0.00 . 20 4 4 LEU HG H 1.690 0.00 . 21 4 4 LEU HD1 H 0.959 0.00 . 22 4 4 LEU HD2 H 0.905 0.00 . 23 4 4 LEU CA C 55.430 0.00 . 24 4 4 LEU CB C 42.639 0.00 . 25 4 4 LEU N N 123.056 0.00 . 26 5 5 SER H H 8.538 0.00 . 27 5 5 SER HA H 4.375 0.00 . 28 5 5 SER HB2 H 3.988 0.00 . 29 5 5 SER HB3 H 3.902 0.00 . 30 5 5 SER CA C 59.330 0.00 . 31 5 5 SER CB C 63.769 0.00 . 32 5 5 SER N N 115.418 0.00 . 33 6 6 DPP H H 8.137 0.00 . 34 6 6 DPP HA H 4.569 0.00 . 35 6 6 DPP HB2 H 4.033 0.00 . 36 6 6 DPP HB3 H 3.346 0.00 . 37 6 6 DPP HG1 H 8.057 0.00 . 38 7 7 PHE H H 8.350 0.00 . 39 7 7 PHE HA H 4.601 0.00 . 40 7 7 PHE HB2 H 3.050 0.00 . 41 7 7 PHE HB3 H 2.949 0.00 . 42 7 7 PHE HD2 H 6.903 0.00 . 43 7 7 PHE HE2 H 7.278 0.00 . 44 7 7 PHE CA C 59.821 0.00 . 45 7 7 PHE CB C 41.065 0.00 . 46 8 8 PHE H H 8.347 0.00 . 47 8 8 PHE HA H 4.304 0.00 . 48 8 8 PHE HB2 H 3.182 0.01 . 49 8 8 PHE HD2 H 7.080 0.00 . 50 8 8 PHE HE2 H 7.322 0.00 . 51 8 8 PHE HZ H 7.305 0.00 . 52 8 8 PHE CA C 61.396 0.00 . 53 9 9 ARG H H 8.881 0.00 . 54 9 9 ARG HA H 3.863 0.04 . 55 9 9 ARG HB2 H 1.825 0.00 . 56 9 9 ARG HB3 H 1.667 0.00 . 57 9 9 ARG HG2 H 1.585 0.00 . 58 9 9 ARG HD2 H 3.208 0.00 . 59 9 9 ARG HE H 7.624 0.00 . 60 9 9 ARG CA C 59.364 0.00 . 61 10 10 GLN H H 8.137 0.00 . 62 10 10 GLN HA H 3.974 0.00 . 63 10 10 GLN HB2 H 1.843 0.00 . 64 10 10 GLN HB3 H 1.745 0.00 . 65 10 10 GLN HG2 H 2.434 0.00 . 66 10 10 GLN HG3 H 2.040 0.00 . 67 11 11 PHE H H 7.604 0.00 . 68 11 11 PHE HA H 4.437 0.00 . 69 11 11 PHE HB2 H 3.072 0.00 . 70 11 11 PHE HB3 H 2.888 0.00 . 71 11 11 PHE HD2 H 7.193 0.00 . 72 11 11 PHE HE2 H 7.277 0.00 . 73 11 11 PHE CA C 59.549 0.00 . 74 11 11 PHE CB C 39.835 0.00 . 75 12 12 ILE H H 7.550 0.00 . 76 12 12 ILE HA H 3.904 0.00 . 77 12 12 ILE HB H 1.954 0.00 . 78 12 12 ILE HG12 H 1.460 0.00 . 79 12 12 ILE HG13 H 1.165 0.00 . 80 12 12 ILE HG2 H 0.853 0.00 . 81 12 12 ILE HD1 H 0.798 0.00 . 82 12 12 ILE CA C 62.299 0.00 . 83 12 12 ILE CB C 37.890 0.00 . 84 12 12 ILE N N 116.787 0.00 . 85 13 13 LEU H H 7.877 0.00 . 86 13 13 LEU HA H 4.195 0.00 . 87 13 13 LEU HB2 H 1.706 0.00 . 88 13 13 LEU HB3 H 1.576 0.00 . 89 13 13 LEU HD1 H 0.905 0.00 . 90 13 13 LEU HD2 H 0.864 0.00 . 91 13 13 LEU CB C 41.963 0.00 . 92 13 13 LEU N N 119.045 0.00 . 93 14 14 GLN H H 7.800 0.00 . 94 14 14 GLN HA H 4.209 0.00 . 95 14 14 GLN HB2 H 2.069 0.00 . 96 14 14 GLN HB3 H 1.972 0.00 . 97 14 14 GLN HG2 H 2.303 0.00 . 98 14 14 GLN CA C 56.001 0.00 . 99 14 14 GLN CB C 28.920 0.00 . 100 14 14 GLN N N 117.833 0.00 . 101 15 15 ARG H H 7.967 0.00 . 102 15 15 ARG HA H 4.256 0.00 . 103 15 15 ARG HB2 H 1.828 0.00 . 104 15 15 ARG HB3 H 1.703 0.00 . 105 15 15 ARG HG2 H 1.570 0.00 . 106 15 15 ARG HD2 H 3.112 0.00 . 107 15 15 ARG HE H 7.442 0.00 . 108 15 15 ARG CA C 56.171 0.00 . 109 15 15 ARG CB C 30.769 0.00 . 110 15 15 ARG N N 120.797 0.00 . 111 16 16 LYS H H 8.249 0.00 . 112 16 16 LYS HA H 4.270 0.01 . 113 16 16 LYS HB2 H 1.847 0.00 . 114 16 16 LYS HB3 H 1.734 0.00 . 115 16 16 LYS HG2 H 1.438 0.01 . 116 16 16 LYS CA C 56.397 0.00 . 117 16 16 LYS CB C 33.109 0.00 . 118 16 16 LYS N N 122.689 0.00 . 119 17 17 LYS H H 7.921 0.00 . 120 17 17 LYS HA H 4.103 0.00 . 121 17 17 LYS HB2 H 1.790 0.00 . 122 17 17 LYS HB3 H 1.698 0.00 . 123 17 17 LYS HG2 H 1.385 0.00 . 124 17 17 LYS HD2 H 1.664 0.00 . 125 17 17 LYS CA C 57.867 0.00 . 126 17 17 LYS CB C 33.704 0.00 . 127 17 17 LYS N N 127.993 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 30601 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _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.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _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 8.681 4.520 8.60e+008 ga >> Met2HA-Arg3HN 4.520 8.682 1.84e+009 ga >> Met2HA-HB# 4.520 2.054 1.93e+009 ga >> Met2HB#-HA 2.052 4.518 1.38e+009 ga >> Arg3HN-Met2HB# 8.681 2.054 4.70e+008 ga >> Met2HB#-Arg3HN 2.052 8.682 5.05e+008 ga >> Leu4HN-Met2HB# 8.490 2.054 1.48e+008 ga >> Met2HB#-Leu4HN 2.051 8.493 1.66e+008 ga >> Met2HG1-HA 2.596 4.520 2.32e+008 ga >> Met2HG1-Arg3HN 2.595 8.682 1.20e+008 ga >> Met2HG2-HA 2.551 4.520 3.68e+008 ga >> Met2HG2-Arg3HN 2.554 8.683 1.35e+008 ga >> Arg3HA-Met2HB# 4.424 2.062 2.35e+009 ga >> Arg3HN-HA 8.681 4.424 3.54e+008 ga >> Arg3HA-HN 4.422 8.679 5.69e+008 ga >> Arg3HA-Leu4HD2# 4.428 0.905 9.71e+007 ga >> Leu4HN-Arg3HA 8.491 4.423 1.72e+009 ga >> Arg3HA-Leu4HN 4.422 8.492 2.34e+009 ga >> Arg3HA-HB1 4.423 1.864 1.46e+009 ga >> Arg3HB1-HA 1.862 4.423 1.35e+009 ga >> Arg3HN-HB1 8.681 1.864 4.26e+008 ga >> Arg3HB1-HN 1.861 8.681 4.72e+008 ga >> Leu4HN-Arg3HB1 8.491 1.864 4.33e+008 ga >> Arg3HB1-Leu4HN 1.862 8.491 4.31e+008 ga >> Arg3HA-HB2 4.422 1.793 1.16e+009 ga >> Arg3HB2-HA 1.793 4.424 9.93e+008 ga >> Arg3HN-HB2 8.681 1.793 5.75e+008 ga >> Arg3HB2-HN 1.792 8.682 6.83e+008 ga >> Arg3HB2-Leu4HD2# 1.811 0.897 2.65e+008 ga >> Leu4HN-Arg3HB2 8.491 1.793 3.79e+008 ga >> Arg3HB2-Leu4HN 1.792 8.490 3.99e+008 ga >> Arg3HD1-HG2 3.206 1.596 4.35e+009 ga >> Arg3HA-HG1 4.423 1.661 1.56e+009 ga >> Arg3HG1-HA 1.663 4.423 1.63e+009 ga >> Arg3HN-HG1 8.681 1.652 3.77e+008 ga >> Arg3HG1-HN 1.651 8.681 4.09e+008 ga >> Arg3HA-HG2 4.422 1.598 5.64e+008 ga >> Arg3HG2-HA 1.599 4.423 6.42e+008 ga >> Arg3HN-HG2 8.681 1.600 2.61e+008 ga >> Arg3HG2-HN 1.603 8.680 2.48e+008 ga >> Leu4HN-Arg3HG2 8.489 1.598 1.10e+008 ga >> Arg3HG2-Leu4HN 1.604 8.492 2.17e+008 ga >> Leu4HN-HA 8.491 4.386 7.17e+008 ga >> Leu4HA-HN 4.386 8.492 9.19e+008 ga >> Leu4HA-Phe7HB1 4.385 3.048 1.65e+008 ga >> Leu4HA-HB1 4.386 1.675 3.93e+009 ga >> Leu4HB1-HA 1.673 4.387 3.82e+009 ga >> Leu4HB1-HD1# 1.680 0.958 5.24e+009 ga >> Leu4HB1-HN 1.678 8.492 3.35e+009 ga >> Leu4HB1-Ser5HN 1.690 8.543 5.39e+007 ga >> Leu4HB2-Ser5HN 1.673 8.535 1.17e+009 ga >> Met2HB#-Leu4HD1# 2.062 0.960 4.56e+009 ga >> Leu4HD1#-Met2HB# 0.958 2.064 2.35e+009 ga >> Leu4HD1#-Arg3HA 0.959 4.423 9.82e+007 ga >> Leu4HD1#-Arg3HB1 0.962 1.863 5.82e+007 ga >> Leu4HD1#-Arg3HD1 0.964 3.202 7.59e+008 ga >> Leu4HA-HD1# 4.386 0.959 9.33e+008 ga >> Leu4HD1#-HA 0.959 4.387 1.01e+009 ga >> Leu4HD1#-HG 0.959 1.682 6.98e+009 ga >> Leu4HN-HD1# 8.490 0.959 2.95e+008 ga >> Leu4HD1#-HN 0.959 8.492 4.14e+008 ga >> Ser5HN-Leu4HD1# 8.536 0.956 9.11e+007 ga >> Leu4HD1#-Ser5HN 0.959 8.537 1.93e+008 ga >> Leu4HD1#-Phe7HE# 0.959 7.278 1.43e+008 ga >> Leu4HD1#-Phe8HE# 0.959 7.324 4.89e+007 ga >> Leu4HD1#-Phe8HZ 0.959 7.307 1.92e+008 ga >> Met2HB#-Leu4HD2# 2.056 0.906 1.27e+009 ga >> Leu4HD2#-Met2HB# 0.905 2.063 1.02e+009 ga >> Leu4HD2#-Arg3HD1 0.905 3.212 4.46e+008 ga >> Leu4HA-HD2# 4.387 0.906 1.89e+009 ga >> Leu4HD2#-HA 0.906 4.387 2.19e+009 ga >> Leu4HN-HD2# 8.491 0.905 2.36e+008 ga >> Leu4HD2#-HN 0.906 8.492 3.91e+008 ga >> Ser5HN-Leu4HD2# 8.536 0.906 1.17e+008 ga >> Leu4HD2#-Ser5HN 0.905 8.539 2.22e+008 ga >> Leu4HG-HD2# 1.688 0.904 6.39e+009 ga >> Arg3HN-Leu4HN 8.681 8.491 1.94e+008 ga >> Leu4HN-Arg3HN 8.491 8.680 2.64e+008 ga >> Leu4HN-HG 8.491 1.679 3.16e+009 ga >> Ser5HN-HA 8.538 4.382 1.21e+009 ga >> Ser5HA-HN 4.383 8.539 1.65e+009 ga >> Dap6HG-Ser5HA 8.057 4.375 3.68e+008 ga >> Ser5HA-Dap6HG 4.375 8.058 5.20e+008 ga >> Ser5HA-Phe8HE# 4.376 7.322 1.48e+008 ga >> Ser5HA-HB1 4.374 3.990 2.03e+009 ga >> Ser5HB1-HA 3.989 4.374 2.01e+009 ga >> Ser5HN-HB1 8.539 3.990 3.22e+008 ga >> Ser5HB1-HN 3.989 8.539 3.64e+008 ga >> Dap6HG-Ser5HB1 8.056 3.990 1.89e+008 ga >> Ser5HB1-Dap6HG 3.989 8.057 2.50e+008 ga >> Ser5HB2-Leu4HD2# 3.905 0.900 1.13e+009 ga >> Ser5HA-HB2 4.374 3.902 2.00e+009 ga >> Ser5HB2-HA 3.901 4.374 1.79e+009 ga >> Ser5HN-HB2 8.539 3.902 3.45e+008 ga >> Ser5HB2-HN 3.901 8.539 3.50e+008 ga >> Ser5HB2-Dap6HG 3.901 8.055 1.20e+008 ga >> Dap6HA-Ser5HB2 4.566 3.904 3.47e+008 ga >> Dap6HA-HG 4.569 8.058 3.35e+008 ga >> Dap6HN-HA 8.137 4.570 2.17e+008 ga >> Dap6HA-HN 4.570 8.137 5.23e+008 ga >> Dap6HA-Arg9HA 4.569 3.867 2.94e+008 ga >> Dap6HA-Gln10HA 4.574 3.991 4.05e+009 ga >> Dap6HA-HB1 4.568 4.037 9.56e+008 ga >> Dap6HB1-HA 4.033 4.569 8.53e+008 ga >> Dap6HG-HB1 8.056 4.029 1.46e+008 ga >> Dap6HB1-HG 4.033 8.059 3.21e+008 ga >> Dap6HN-HB1 8.137 4.035 7.71e+008 ga >> Dap6HB1-HN 4.034 8.137 9.35e+008 ga >> Dap6HA-HB2 4.569 3.347 1.53e+009 ga >> Dap6HB2-HA 3.346 4.570 5.13e+008 ga >> Dap6HB1-HB2 4.033 3.347 2.54e+009 ga >> Dap6HB2-HB1 3.346 4.034 2.30e+009 ga >> Dap6HG-HB2 8.058 3.345 2.52e+008 ga >> Dap6HB2-HG 3.345 8.058 3.07e+008 ga >> Dap6HN-HB2 8.137 3.348 9.86e+008 ga >> Dap6HB2-HN 3.347 8.138 1.06e+009 ga >> Dap6HN-Arg9HA 8.138 3.650 3.47e+008 ga >> Phe7HA-HB1 4.599 3.051 1.72e+009 ga >> Phe7HE#-HA 7.278 4.602 1.51e+008 ga >> Phe7HA-HE# 4.600 7.278 2.13e+008 ga >> Phe7HA-Gln10HA 4.616 3.985 4.65e+008 ga >> Phe11HD#-Phe7HA 7.193 4.601 2.39e+008 ga >> Phe7HA-Phe11HD# 4.600 7.192 2.91e+008 ga >> Phe7HB1-Leu4HD1# 3.047 0.962 7.70e+007 ga >> Phe7HB1-Leu4HD2# 3.049 0.907 8.04e+007 ga >> Phe7HB1-HN 3.048 8.353 3.63e+008 ga >> Phe8HE#-Phe7HB1 7.319 3.054 3.17e+008 ga >> Phe7HB1-Phe8HE# 3.053 7.321 2.88e+008 ga >> Phe7HA-HB2 4.600 2.949 9.90e+008 ga >> Phe7HB2-HA 2.950 4.600 2.54e+008 ga >> Phe7HB2-HN 2.950 8.350 4.05e+008 ga >> Phe7HB2-Phe8HA 2.948 4.303 1.39e+008 ga >> Phe7HB2-Phe8HE# 2.949 7.322 1.86e+008 ga >> Phe7HD#-Leu4HD1# 6.904 0.960 1.49e+008 ga >> Phe7HD#-Leu4HD2# 6.904 0.906 1.26e+008 ga >> Phe7HD#-HA 6.903 4.600 2.26e+008 ga >> Phe7HD#-HB1 6.903 3.050 1.12e+009 ga >> Phe7HD#-HB2 6.903 2.949 8.35e+008 ga >> Phe7HD#-Phe8HA 6.903 4.304 2.13e+008 ga >> Phe7HD#-Phe8HD# 6.903 7.081 1.25e+009 ga >> Phe7HD#-Phe8HE# 6.904 7.323 2.26e+008 ga >> Phe7HD#-Phe8HZ 6.903 7.297 3.40e+008 ga >> Phe7HD#-Arg9HD# 6.905 3.199 5.73e+008 ga >> Phe7HD#-Phe11HD# 6.903 7.194 2.52e+008 ga >> Phe7HD#-Ile12HD# 6.905 0.796 1.01e+008 ga >> Phe7HE#-Phe11HN 7.278 7.606 1.38e+008 ga >> Phe7HN-Phe8HA 8.349 4.304 5.81e+008 ga >> Phe8HE#-HA 7.321 4.305 1.34e+009 ga >> Phe8HA-HE# 4.304 7.322 1.29e+009 ga >> Phe8HA-HN 4.304 8.353 5.47e+008 ga >> Phe11HD#-Phe8HA 7.192 4.304 3.60e+008 ga >> Phe8HA-Phe11HD# 4.304 7.192 1.94e+008 ga >> Phe11HN-Phe8HA 7.604 4.305 1.79e+008 ga >> Phe8HA-Phe11HN 4.304 7.604 1.35e+008 ga >> Ile12HN-Phe8HA 7.550 4.305 1.98e+008 ga >> Phe8HA-Ile12HN 4.303 7.551 1.70e+008 ga >> Phe8HA-HB# 4.304 3.176 2.80e+009 ga >> Phe8HB#-HA 3.173 4.305 2.78e+009 ga >> Phe8HE#-HB# 7.322 3.177 2.98e+009 ga >> Phe8HB#-HE# 3.175 7.322 2.99e+009 ga >> Phe8HN-HB# 8.348 3.176 1.77e+009 ga >> Phe8HB#-HN 3.174 8.350 1.41e+009 ga >> Phe8HD#-Leu4HD1# 7.081 0.959 1.31e+008 ga >> Phe8HD#-Leu4HD2# 7.082 0.906 1.14e+008 ga >> Phe8HD#-Phe7HB1 7.080 3.050 2.20e+008 ga >> Phe8HD#-Phe7HB2 7.080 2.948 1.43e+008 ga >> Phe8HD#-Ile12HD# 7.075 0.801 3.33e+008 ga >> Phe8HE#-Leu4HD2# 7.312 0.905 5.00e+008 ga >> Phe8HN-HE# 8.347 7.323 3.73e+008 ga >> Phe8HE#-HN 7.322 8.349 3.68e+008 ga >> Phe8HN-Phe7HB1 8.349 3.050 4.58e+008 ga >> Phe8HN-Phe7HB2 8.348 2.950 4.13e+008 ga >> Phe8HA-Arg9HA 4.305 3.871 1.90e+008 ga >> Arg9HA-Phe8HA 3.867 4.306 2.24e+008 ga >> Phe8HE#-Arg9HA 7.320 3.869 1.89e+008 ga >> Arg9HA-Phe8HE# 3.868 7.322 1.98e+008 ga >> Arg9HN-HA 8.880 3.870 6.83e+008 ga >> Arg9HA-HN 3.868 8.882 2.07e+008 ga >> Ile12HN-Arg9HA 7.549 3.869 1.80e+008 ga >> Arg9HA-Ile12HN 3.867 7.552 1.43e+008 ga >> Leu13HA-Arg9HA 4.195 3.870 2.43e+008 ga >> Arg9HA-Leu13HA 3.866 4.198 3.27e+008 ga >> Leu13HN-Arg9HA 7.876 3.869 2.54e+008 ga >> Arg9HA-Leu13HN 3.867 7.878 2.37e+008 ga >> Dap6HA-Arg9HB1 4.569 1.827 5.84e+008 ga >> Arg9HB1-Dap6HA 1.825 4.569 1.59e+008 ga >> Arg9HB1-Phe8HE# 1.823 7.323 2.17e+008 ga >> Arg9HA-HB1 3.869 1.825 2.75e+009 ga >> Arg9HB1-HA 1.823 3.870 3.02e+009 ga >> Phe8HE#-Arg9HB2 7.320 1.669 5.11e+008 ga >> Arg9HB2-Phe8HE# 1.673 7.322 5.17e+008 ga >> Arg9HA-HB2 3.869 1.665 7.52e+008 ga >> Arg9HB2-HA 1.667 3.869 8.01e+008 ga >> Arg9HA-HD# 3.869 3.207 8.64e+008 ga >> Arg9HD#-HA 3.206 3.870 1.31e+009 ga >> Arg9HD#-HB1 3.206 1.827 6.06e+009 ga >> Arg9HD#-HB2 3.206 1.661 5.25e+009 ga >> Arg9HE-HD# 7.622 3.210 4.58e+008 ga >> Arg9HD#-HE 3.209 7.625 5.14e+008 ga >>Arg9HD#-Leu13HD1# 3.205 0.905 6.23e+008 ga >> Phe8HE#-Arg9HG# 7.319 1.585 3.79e+008 ga >> Arg9HG#-Phe8HE# 1.585 7.320 5.21e+008 ga >> Arg9HA-HG# 3.869 1.585 1.53e+009 ga >> Arg9HG#-HA 1.585 3.869 1.77e+009 ga >> Arg9HN-Phe8HA 8.882 4.304 3.63e+008 ga >> Arg9HN-Phe8HB# 8.882 3.184 2.01e+009 ga >> Arg9HN-Phe8HN 8.881 8.347 6.57e+008 ga >> Arg9HN-HB1 8.881 1.826 1.49e+009 ga >> Arg9HN-HB2 8.882 1.669 4.99e+008 ga >> Arg9HN-HG# 8.881 1.592 4.10e+008 ga >> Gln10HN-HA 8.136 3.976 4.29e+008 ga >> Gln10HA-HN 3.975 8.137 4.16e+008 ga >> Phe11HN-Gln10HA 7.605 3.974 4.05e+008 ga >> Gln10HA-Phe11HN 3.974 7.605 3.86e+008 ga >> Gln10HA-HB1 3.973 1.844 1.27e+009 ga >> Gln10HB1-HA 1.842 3.974 1.75e+009 ga >> Gln10HN-HB1 8.137 1.845 4.39e+008 ga >> Gln10HB1-HN 1.841 8.137 6.54e+008 ga >> Phe11HN-Gln10HB1 7.608 1.839 6.57e+008 ga >> Gln10HB1-Phe11HN 1.837 7.608 8.26e+008 ga >>Gln10HB1-Ile12HG11 1.844 1.463 3.60e+008 ga >> Gln10HA-HB2 3.973 1.738 1.35e+009 ga >> Gln10HB2-HA 1.736 3.974 1.85e+009 ga >> Gln10HN-HB2 8.137 1.749 3.06e+008 ga >> Gln10HB2-HN 1.744 8.138 5.85e+008 ga >> Phe11HN-Gln10HB2 7.602 1.739 5.27e+008 ga >> Gln10HB2-Phe11HN 1.743 7.605 3.37e+008 ga >> Gln10HG1-HA 2.434 3.974 9.87e+008 ga >> Gln10HG1-HB1 2.433 1.845 1.16e+009 ga >> Gln10HG1-HB2 2.434 1.744 9.02e+008 ga >> Gln10HG1-HN 2.434 8.138 1.09e+009 ga >> Gln10HG1-Phe11HN 2.434 7.604 2.16e+008 ga >> Gln10HA-HG2 3.971 2.050 2.78e+009 ga >> Gln10HG2-HA 2.042 3.975 1.33e+009 ga >> Gln10HG2-HB1 2.036 1.841 7.33e+008 ga >> Gln10HG2-HB2 2.035 1.751 6.63e+008 ga >> Gln10HN-HG2 8.136 2.043 7.97e+008 ga >> Gln10HG2-HN 2.040 8.137 1.05e+009 ga >> Gln10HG2-Phe11HN 2.043 7.602 1.57e+008 ga >> Phe11HA-Phe7HE# 4.437 7.278 2.22e+008 ga >> Phe11HA-Gln10HA 4.439 3.976 3.12e+008 ga >> Phe11HD#-HA 7.192 4.437 1.07e+009 ga >> Phe11HA-HD# 4.437 7.192 7.57e+008 ga >> Phe11HN-HA 7.604 4.437 6.26e+008 ga >> Phe11HA-HN 4.437 7.605 8.42e+008 ga >> Ile12HN-Phe11HA 7.550 4.437 4.62e+008 ga >> Phe11HA-Ile12HN 4.437 7.551 5.55e+008 ga >> Phe11HB1-Phe7HE# 3.070 7.278 3.08e+008 ga >> Phe8HA-Phe11HB1 4.304 3.068 4.35e+008 ga >> Phe11HB1-Phe8HA 3.066 4.303 4.33e+008 ga >> Phe11HA-HB1 4.437 3.073 1.55e+009 ga >> Phe11HB1-HA 3.071 4.437 1.24e+009 ga >> Phe11HD#-HB1 7.192 3.072 1.39e+009 ga >> Phe11HB1-HD# 3.071 7.192 8.65e+008 ga >> Phe11HN-HB1 7.604 3.072 8.86e+008 ga >> Phe11HB1-HN 3.071 7.605 9.43e+008 ga >> Ile12HA-Phe11HB1 3.904 3.073 1.33e+008 ga >> Phe11HB1-Ile12HA 3.073 3.906 1.66e+008 ga >> Ile12HN-Phe11HB1 7.550 3.071 5.81e+008 ga >> Phe11HB1-Ile12HN 3.070 7.550 5.27e+008 ga >> Phe11HB2-Phe7HE# 2.887 7.278 2.12e+008 ga >> Phe11HB2-Phe8HA 2.893 4.302 2.33e+008 ga >> Phe11HA-HB2 4.437 2.886 7.06e+008 ga >> Phe11HB2-HA 2.886 4.437 1.17e+009 ga >> Phe11HB2-HB1 2.887 3.073 3.29e+009 ga >> Phe11HD#-HB2 7.192 2.886 6.07e+008 ga >> Phe11HB2-HD# 2.886 7.192 7.57e+008 ga >> Phe11HN-HB2 7.604 2.886 4.55e+008 ga >> Phe11HB2-HN 2.886 7.605 8.89e+008 ga >>Phe11HB2-Ile12HD# 2.894 0.795 1.36e+008 ga >> Ile12HN-Phe11HB2 7.550 2.886 3.35e+008 ga >> Phe11HB2-Ile12HN 2.886 7.551 5.29e+008 ga >> Phe11HN-HD# 7.605 7.193 2.45e+008 ga >> Phe11HD#-HN 7.192 7.605 5.55e+008 ga >> Ile12HN-Phe11HD# 7.552 7.191 1.67e+008 ga >> Phe11HD#-Ile12HN 7.192 7.551 3.18e+008 ga >> Phe11HE#-HA 7.276 4.436 2.49e+008 ga >> Phe11HE#-HB1 7.277 3.070 2.82e+008 ga >> Phe11HN-Arg9HA 7.603 3.871 1.67e+008 ga >> Ile12HA-Phe8HA 3.904 4.304 1.96e+008 ga >> Phe11HA-Ile12HA 4.437 3.905 2.46e+008 ga >> Ile12HA-Phe11HA 3.906 4.428 7.99e+008 ga >> Phe11HD#-Ile12HA 7.192 3.904 2.27e+008 ga >> Ile12HA-Phe11HD# 3.904 7.193 1.45e+008 ga >> Phe11HN-Ile12HA 7.604 3.904 1.63e+008 ga >> Ile12HA-Phe11HN 3.903 7.604 1.68e+008 ga >> Ile12HN-HA 7.549 3.905 8.85e+008 ga >> Ile12HA-HN 3.904 7.550 8.14e+008 ga >> Leu13HA-Ile12HA 4.196 3.906 2.17e+008 ga >> Ile12HA-Leu13HA 3.905 4.198 4.92e+008 ga >> Leu13HN-Ile12HA 7.877 3.905 9.44e+008 ga >> Ile12HA-Leu13HN 3.904 7.878 7.84e+008 ga >> Gln14HN-Ile12HA 7.799 3.904 2.04e+008 ga >> Ile12HA-Gln14HN 3.903 7.801 1.54e+008 ga >> Ile12HB-Phe8HA 1.955 4.305 6.25e+008 ga >> Phe8HE#-Ile12HB 7.322 1.954 2.44e+008 ga >> Ile12HB-Phe8HE# 1.952 7.322 3.39e+008 ga >> Arg9HA-Ile12HB 3.868 1.954 3.68e+008 ga >> Ile12HB-Arg9HA 1.954 3.868 3.26e+008 ga >> Phe11HN-Ile12HB 7.600 1.956 1.65e+008 ga >> Ile12HB-Phe11HN 1.954 7.601 3.78e+008 ga >> Ile12HA-HB 3.904 1.955 1.22e+009 ga >> Ile12HB-HA 1.954 3.905 1.33e+009 ga >> Ile12HN-HB 7.549 1.955 1.21e+009 ga >> Ile12HB-HN 1.954 7.550 1.15e+009 ga >> Ile12HB-Leu13HB2 1.959 1.569 1.36e+009 ga >> Leu13HN-Ile12HB 7.876 1.956 1.13e+009 ga >> Ile12HB-Leu13HN 1.955 7.877 1.09e+009 ga >> Phe7HE#-Ile12HD# 7.290 0.798 4.76e+008 ga >> Ile12HD#-Phe7HE# 0.799 7.278 1.38e+008 ga >> Phe8HA-Ile12HD# 4.309 0.803 2.87e+009 ga >> Ile12HD#-Phe8HA 0.798 4.304 4.11e+008 ga >> Phe8HB#-Ile12HD# 3.191 0.793 9.77e+007 ga >> Ile12HD#-Phe8HB# 0.795 3.184 1.61e+008 ga >> Phe8HE#-Ile12HD# 7.320 0.799 2.09e+008 ga >> Ile12HD#-Phe8HE# 0.798 7.323 4.66e+008 ga >> Ile12HD#-Phe8HZ 0.798 7.302 2.58e+008 ga >> Arg9HA-Ile12HD# 3.867 0.798 2.58e+008 ga >> Ile12HD#-Arg9HA 0.798 3.868 3.37e+008 ga >> Ile12HD#-Arg9HB1 0.797 1.825 1.85e+008 ga >> Ile12HD#-Arg9HB2 0.799 1.659 2.84e+008 ga >> Ile12HD#-Phe11HA 0.802 4.437 1.04e+008 ga >>Phe11HB1-Ile12HD# 3.075 0.794 1.57e+008 ga >>Ile12HD#-Phe11HB1 0.797 3.071 2.09e+008 ga >>Phe11HD#-Ile12HD# 7.194 0.798 2.87e+008 ga >>Ile12HD#-Phe11HD# 0.798 7.194 2.89e+008 ga >> Ile12HD#-Phe11HN 0.798 7.605 1.20e+008 ga >> Ile12HA-HD# 3.905 0.798 1.08e+009 ga >> Ile12HD#-HA 0.798 3.905 1.83e+009 ga >> Ile12HB-HD# 1.954 0.799 1.06e+009 ga >> Ile12HD#-HB 0.798 1.955 1.49e+009 ga >> Ile12HG11-HD# 1.459 0.797 1.78e+009 ga >> Ile12HD#-HG11 0.798 1.463 2.61e+009 ga >> Ile12HN-HD# 7.550 0.797 3.64e+008 ga >> Ile12HD#-HN 0.798 7.550 4.81e+008 ga >> Ile12HD#-Leu13HA 0.801 4.192 1.21e+008 ga >>Ile12HD#-Leu13HB1 0.800 1.714 5.37e+007 ga >>Leu13HB2-Ile12HD# 1.577 0.792 3.36e+008 ga >>Ile12HD#-Leu13HB2 0.799 1.566 1.03e+009 ga >> Leu13HN-Ile12HD# 7.881 0.798 1.93e+008 ga >> Ile12HD#-Leu13HN 0.798 7.877 2.39e+008 ga >>Ile12HD#-Arg15HD# 0.796 3.110 1.25e+008 ga >> Ile12HG11-Phe8HA 1.459 4.302 3.48e+008 ga >>Phe8HE#-Ile12HG11 7.321 1.463 2.01e+008 ga >>Ile12HG11-Phe8HE# 1.459 7.322 3.18e+008 ga >> Ile12HG11-Arg9HA 1.458 3.868 1.97e+008 ga >>Ile12HG11-Phe11HB1 1.458 3.070 1.53e+008 ga >>Ile12HG11-Phe11HD# 1.462 7.193 1.82e+008 ga >>Ile12HG11-Phe11HN 1.464 7.603 2.57e+008 ga >> Ile12HA-HG11 3.904 1.462 8.39e+008 ga >> Ile12HG11-HA 1.460 3.905 9.27e+008 ga >> Ile12HB-HG11 1.954 1.462 1.26e+009 ga >> Ile12HG11-HB 1.459 1.955 1.61e+009 ga >> Ile12HN-HG11 7.550 1.462 7.40e+008 ga >> Ile12HG11-HN 1.460 7.551 7.82e+008 ga >>Leu13HA-Ile12HG11 4.195 1.452 1.17e+008 ga >>Ile12HG11-Leu13HA 1.454 4.192 2.42e+008 ga >>Leu13HN-Ile12HG11 7.877 1.464 2.53e+008 ga >>Ile12HG11-Leu13HN 1.459 7.877 2.73e+008 ga >> Phe8HA-Ile12HG12 4.303 1.163 2.16e+008 ga >> Ile12HG12-Phe8HA 1.166 4.306 3.20e+008 ga >>Ile12HG12-Phe8HE# 1.166 7.322 1.72e+008 ga >> Ile12HG12-Arg9HA 1.166 3.870 1.71e+008 ga >>Ile12HG12-Phe11HB1 1.166 3.071 1.88e+008 ga >>Phe11HD#-Ile12HG12 7.195 1.170 1.66e+009 ga >>Ile12HG12-Phe11HD# 1.165 7.192 1.65e+008 ga >>Ile12HG12-Phe11HN 1.166 7.601 1.90e+008 ga >> Ile12HA-HG12 3.903 1.167 1.16e+009 ga >> Ile12HG12-HA 1.165 3.904 1.12e+009 ga >> Ile12HB-HG12 1.961 1.163 1.26e+010 ga >> Ile12HG12-HB 1.165 1.955 1.28e+009 ga >> Ile12HG12-HG11 1.165 1.463 4.25e+009 ga >> Ile12HG12-HG2# 1.165 0.851 1.12e+009 ga >> Ile12HN-HG12 7.550 1.165 6.99e+008 ga >> Ile12HG12-HN 1.165 7.550 8.06e+008 ga >>Ile12HG12-Leu13HN 1.165 7.878 2.48e+008 ga >>Ile12HG2#-Phe7HE# 0.852 7.279 8.78e+007 ga >> Phe8HA-Ile12HG2# 4.303 0.852 3.06e+008 ga >> Ile12HG2#-Phe8HA 0.853 4.303 4.29e+008 ga >>Phe8HE#-Ile12HG2# 7.313 0.855 7.47e+008 ga >>Ile12HG2#-Phe8HE# 0.854 7.323 5.65e+008 ga >> Ile12HG2#-Phe8HZ 0.857 7.302 4.12e+008 ga >> Arg9HA-Ile12HG2# 3.867 0.858 3.65e+008 ga >> Ile12HG2#-Arg9HA 0.856 3.868 4.94e+008 ga >>Ile12HG2#-Gln10HA 0.855 3.976 4.31e+008 ga >>Phe11HA-Ile12HG2# 4.434 0.854 1.33e+008 ga >>Ile12HG2#-Phe11HA 0.853 4.439 1.14e+008 ga >>Phe11HB1-Ile12HG2# 3.070 0.851 1.36e+008 ga >>Ile12HG2#-Phe11HB1 0.851 3.074 1.43e+008 ga >>Phe11HD#-Ile12HG2# 7.194 0.856 4.01e+008 ga >>Ile12HG2#-Phe11HD# 0.855 7.194 3.29e+008 ga >>Ile12HG2#-Phe11HN 0.851 7.604 1.79e+008 ga >> Ile12HA-HG2# 3.904 0.851 1.77e+009 ga >> Ile12HG2#-HA 0.851 3.905 2.95e+009 ga >> Ile12HB-HG2# 1.954 0.851 2.82e+009 ga >> Ile12HG2#-HB 0.851 1.955 3.85e+009 ga >> Ile12HG11-HG2# 1.460 0.851 1.65e+009 ga >> Ile12HG2#-HG11 0.851 1.461 2.24e+009 ga >> Ile12HN-HG2# 7.550 0.852 6.34e+008 ga >> Ile12HG2#-HN 0.851 7.551 8.95e+008 ga >>Leu13HN-Ile12HG2# 7.876 0.857 1.12e+009 ga >>Ile12HG2#-Leu13HN 0.856 7.877 1.44e+009 ga >>Arg15HD#-Ile12HG2# 3.113 0.856 2.00e+008 ga >>Ile12HG2#-Arg15HD# 0.854 3.109 1.74e+008 ga >> Ile12HN-Gln10HA 7.548 3.972 1.88e+008 ga >> Phe11HN-Ile12HN 7.603 7.550 7.22e+008 ga >> Ile12HN-Phe11HN 7.550 7.603 1.17e+009 ga >> Leu13HN-Ile12HN 7.876 7.551 7.11e+008 ga >> Ile12HN-Leu13HN 7.549 7.877 7.16e+008 ga >> Leu13HA-Gln10HA 4.198 3.973 1.91e+008 ga >> Leu13HA-Ile12HN 4.196 7.551 1.53e+008 ga >> Leu13HN-HA 7.877 4.196 1.37e+009 ga >> Leu13HA-HN 4.195 7.878 1.83e+009 ga >> Arg9HA-Leu13HB1 3.868 1.708 7.00e+008 ga >> Leu13HB1-Arg9HA 1.706 3.868 7.06e+008 ga >> Ile12HA-Leu13HB1 3.904 1.702 5.11e+008 ga >> Leu13HB1-Ile12HA 1.701 3.904 7.43e+008 ga >> Ile12HN-Leu13HB1 7.548 1.708 2.32e+008 ga >> Leu13HB1-Ile12HN 1.708 7.550 1.97e+008 ga >> Leu13HA-HB1 4.196 1.709 1.84e+009 ga >> Leu13HB1-HA 1.707 4.197 2.09e+009 ga >> Leu13HN-HB1 7.877 1.709 1.18e+009 ga >> Leu13HB1-HN 1.707 7.877 1.21e+009 ga >> Leu13HB2-Phe8HA 1.579 4.302 3.39e+008 ga >> Gln10HA-Leu13HB2 3.972 1.578 3.30e+008 ga >> Leu13HB2-Gln10HA 1.579 3.974 4.93e+008 ga >>Leu13HB2-Phe11HD# 1.575 7.191 9.65e+007 ga >> Ile12HA-Leu13HB2 3.904 1.575 5.60e+008 ga >> Leu13HB2-Ile12HA 1.575 3.904 7.48e+008 ga >> Ile12HN-Leu13HB2 7.550 1.575 2.64e+008 ga >> Leu13HB2-Ile12HN 1.576 7.549 3.34e+008 ga >> Leu13HA-HB2 4.195 1.576 3.39e+009 ga >> Leu13HB2-HA 1.575 4.196 3.75e+009 ga >> Leu13HB2-HB1 1.575 1.708 1.19e+010 ga >> Leu13HN-HB2 7.876 1.577 1.68e+009 ga >> Leu13HB2-HN 1.576 7.878 2.18e+009 ga >>Leu13HD1#-Phe7HE# 0.905 7.277 1.34e+008 ga >>Leu13HD1#-Phe8HB# 0.904 3.178 4.06e+008 ga >>Leu13HD1#-Phe8HE# 0.905 7.323 3.31e+008 ga >> Leu13HD1#-Phe8HZ 0.904 7.302 2.89e+008 ga >> Arg9HA-Leu13HD1# 3.867 0.905 4.99e+008 ga >> Leu13HD1#-Arg9HA 0.905 3.869 7.60e+008 ga >>Leu13HD1#-Arg9HB1 0.906 1.833 1.34e+009 ga >>Gln10HA-Leu13HD1# 3.974 0.904 1.64e+008 ga >>Leu13HD1#-Gln10HA 0.904 3.976 2.45e+008 ga >>Phe11HD#-Leu13HD1# 7.189 0.906 6.44e+008 ga >>Leu13HD1#-Phe11HD# 0.905 7.195 1.56e+008 ga >>Leu13HD1#-Ile12HA 0.905 3.901 2.25e+008 ga >>Leu13HD1#-Ile12HB 0.904 1.955 5.42e+008 ga >>Leu13HD1#-Ile12HG11 0.906 1.465 3.52e+008 ga >> Leu13HA-HD1# 4.195 0.904 1.02e+009 ga >> Leu13HD1#-HA 0.905 4.196 1.06e+009 ga >> Leu13HD1#-HB1 0.905 1.692 9.13e+009 ga >> Leu13HB2-HD1# 1.577 0.904 4.99e+009 ga >> Leu13HD1#-HB2 0.905 1.579 6.30e+009 ga >> Leu13HN-HD1# 7.877 0.903 4.36e+008 ga >> Leu13HD1#-HN 0.905 7.878 4.96e+008 ga >>Gln14HN-Leu13HD1# 7.801 0.905 2.38e+008 ga >>Leu13HD1#-Gln14HN 0.904 7.801 1.84e+008 ga >>Arg15HD#-Leu13HD1# 3.112 0.905 1.44e+008 ga >>Leu13HD1#-Arg15HD# 0.904 3.115 8.55e+007 ga >>Leu13HD2#-Arg9HB2 0.862 1.678 3.13e+009 ga >>Arg9HD#-Leu13HD2# 3.216 0.862 9.00e+008 ga >>Leu13HD2#-Arg9HD# 0.862 3.205 2.77e+008 ga >>Leu13HD2#-Gln10HB1 0.864 1.843 7.81e+008 ga >> Leu13HA-HD2# 4.195 0.865 3.11e+009 ga >> Leu13HD2#-HA 0.864 4.195 4.44e+009 ga >> Leu13HB1-HD2# 1.706 0.863 1.72e+009 ga >> Leu13HD2#-HB1 0.864 1.710 1.11e+009 ga >> Leu13HB2-HD2# 1.576 0.864 4.79e+009 ga >> Leu13HD2#-HB2 0.864 1.578 6.02e+009 ga >>Gln14HN-Leu13HD2# 7.800 0.863 4.13e+008 ga >>Leu13HD2#-Gln14HN 0.861 7.801 5.51e+008 ga >> Leu13HN-Gln10HA 7.879 3.975 1.24e+008 ga >> Leu13HN-Phe11HN 7.877 7.602 1.35e+008 ga >> Leu13HN-Gln14HN 7.877 7.800 7.42e+008 ga >> Gln14HA-Ile12HD# 4.208 0.803 8.69e+007 ga >> Gln14HN-HA 7.800 4.205 2.79e+009 ga >> Gln14HA-HN 4.204 7.801 2.46e+009 ga >> Arg15HN-Gln14HA 7.967 4.211 1.44e+009 ga >> Gln14HA-Arg15HN 4.209 7.967 1.58e+009 ga >> Gln14HA-Lys16HN 4.208 8.248 1.74e+008 ga >> Gln14HA-HB1 4.210 2.070 1.74e+009 ga >> Gln14HB1-HA 2.068 4.211 2.22e+009 ga >> Gln14HB1-HB2 2.066 1.973 4.80e+009 ga >> Gln14HN-HB1 7.800 2.070 8.48e+008 ga >> Gln14HB1-HN 2.067 7.801 9.03e+008 ga >> Gln14HB1-Arg15HA 2.074 4.253 3.06e+008 ga >> Arg15HN-Gln14HB1 7.967 2.073 3.26e+008 ga >> Gln14HB1-Arg15HN 2.070 7.967 3.71e+008 ga >> Gln14HB2-Gln10HA 1.970 3.972 2.97e+008 ga >> Gln14HA-HB2 4.209 1.972 1.73e+009 ga >> Gln14HB2-HA 1.973 4.210 2.18e+009 ga >> Gln14HN-HB2 7.800 1.972 1.16e+009 ga >> Gln14HB2-HN 1.972 7.801 1.27e+009 ga >> Gln14HB2-Arg15HA 1.973 4.256 2.08e+008 ga >> Arg15HN-Gln14HB2 7.967 1.972 2.91e+008 ga >> Gln14HB2-Arg15HN 1.972 7.967 3.81e+008 ga >>Gln14HG#-Leu13HB1 2.307 1.708 4.29e+008 ga >>Gln14HG#-Leu13HB2 2.305 1.576 3.92e+008 ga >>Gln14HG#-Leu13HD1# 2.317 0.909 3.81e+008 ga >>Gln14HG#-Leu13HD2# 2.297 0.864 1.38e+008 ga >> Gln14HA-HG# 4.210 2.303 1.03e+009 ga >> Gln14HG#-HA 2.299 4.211 1.97e+009 ga >> Gln14HG#-HB2 2.301 1.970 1.90e+009 ga >> Gln14HN-HG# 7.800 2.306 5.54e+008 ga >> Gln14HG#-HN 2.301 7.801 9.58e+008 ga >> Gln14HG#-Arg15HN 2.299 7.968 2.57e+008 ga >> Gln14HN-Leu13HB1 7.801 1.708 4.81e+008 ga >> Gln14HN-Leu13HB2 7.800 1.575 7.24e+008 ga >> Arg15HN-Gln14HN 7.966 7.801 4.67e+008 ga >> Gln14HN-Arg15HN 7.800 7.966 6.19e+008 ga >> Arg15HN-HA 7.967 4.256 9.00e+008 ga >> Arg15HA-HN 4.266 7.958 1.25e+010 ga >>Arg15HB1-Ile12HG2# 1.830 0.853 3.92e+008 ga >>Arg15HB1-Leu13HD1# 1.830 0.905 1.05e+008 ga >> Gln14HA-Arg15HB1 4.207 1.832 5.00e+008 ga >> Arg15HB1-Gln14HA 1.829 4.207 2.78e+008 ga >> Arg15HA-HB1 4.262 1.839 3.60e+009 ga >> Arg15HB1-HA 1.825 4.255 1.86e+009 ga >> Arg15HD#-HB1 3.112 1.830 1.27e+009 ga >> Arg15HB1-HD# 1.826 3.112 1.26e+009 ga >> Arg15HN-HB1 7.967 1.831 6.73e+008 ga >> Arg15HB1-HN 1.826 7.967 8.11e+008 ga >>Arg15HB2-Ile12HD# 1.697 0.791 1.11e+008 ga >> Arg15HB2-Gln14HN 1.706 7.801 4.85e+008 ga >> Arg15HA-HB2 4.257 1.702 2.10e+009 ga >> Arg15HB2-HA 1.704 4.255 1.81e+009 ga >> Arg15HD#-HB2 3.111 1.704 1.31e+009 ga >> Arg15HB2-HD# 1.702 3.112 1.12e+009 ga >> Arg15HN-HB2 7.967 1.704 9.98e+008 ga >> Arg15HB2-HN 1.704 7.968 1.24e+009 ga >> Phe7HE#-Arg15HD# 7.277 3.110 1.40e+008 ga >> Arg15HD#-Phe7HE# 3.112 7.278 1.47e+008 ga >> Ile12HA-Arg15HD# 3.905 3.113 1.93e+008 ga >> Arg15HD#-Ile12HA 3.112 3.905 2.91e+008 ga >> Arg15HA-HD# 4.255 3.112 8.43e+008 ga >> Arg15HD#-HA 3.111 4.256 9.06e+008 ga >> Arg15HE-HD# 7.444 3.113 1.63e+008 ga >> Arg15HD#-HE 3.111 7.441 2.67e+008 ga >> Arg15HG#-Phe7HE# 1.566 7.278 9.65e+007 ga >> Arg15HG#-Gln14HN 1.575 7.801 8.78e+008 ga >> Arg15HA-HG# 4.256 1.570 1.62e+009 ga >> Arg15HG#-HA 1.570 4.255 2.02e+009 ga >> Arg15HD#-HG# 3.111 1.569 3.83e+009 ga >> Arg15HG#-HD# 1.570 3.113 3.83e+009 ga >> Arg15HN-HG# 7.967 1.571 8.90e+008 ga >> Arg15HG#-HN 1.571 7.967 1.18e+009 ga >> Lys16HN-Arg15HG# 8.248 1.570 2.68e+008 ga >> Arg15HG#-Lys16HN 1.570 8.250 3.20e+008 ga >> Arg15HN-HD# 7.967 3.111 1.71e+008 ga >> Lys16HN-Arg15HN 8.249 7.967 2.70e+008 ga >> Arg15HN-Lys16HN 7.966 8.249 3.28e+008 ga >> Lys16HA-HN 4.260 8.251 2.36e+009 ga >> Lys16HB1-HA 1.848 4.272 2.12e+009 ga >> Lys16HB1-HG# 1.848 1.430 6.58e+008 ga >> Lys16HN-HB1 8.249 1.847 7.80e+008 ga >> Lys16HB1-HN 1.844 8.250 1.03e+009 ga >> Lys17HN-Lys16HB1 7.922 1.849 4.60e+008 ga >> Lys16HB1-Lys17HN 1.848 7.922 4.36e+008 ga >> Lys16HA-HB2 4.274 1.736 1.14e+009 ga >> Lys16HB2-HA 1.735 4.274 1.57e+009 ga >> Lys16HN-HB2 8.250 1.729 1.00e+009 ga >> Lys16HB2-HN 1.731 8.250 1.31e+009 ga >> Lys16HA-HG# 4.274 1.442 1.08e+009 ga >> Lys16HG#-HA 1.439 4.273 1.16e+009 ga >> Lys16HN-HG# 8.249 1.443 4.79e+008 ga >> Lys16HG#-HN 1.442 8.250 4.92e+008 ga >> Lys17HN-Lys16HG# 7.921 1.442 3.94e+008 ga >> Lys16HG#-Lys17HN 1.444 7.921 3.29e+008 ga >> Lys16HN-Arg15HA 8.249 4.260 2.09e+009 ga >> Lys17HN-HA 7.921 4.105 8.68e+008 ga >> Lys17HA-HN 4.105 7.921 8.07e+008 ga >> Lys17HA-HB1 4.105 1.793 7.82e+008 ga >> Lys17HB1-HA 1.788 4.102 1.16e+009 ga >> Lys17HN-HB1 7.921 1.791 4.06e+008 ga >> Lys17HB1-HN 1.788 7.922 4.92e+008 ga >> Lys17HA-HB2 4.104 1.698 6.92e+008 ga >> Lys17HB2-HA 1.696 4.102 9.33e+008 ga >> Lys17HN-HB2 7.921 1.702 1.29e+009 ga >> Lys17HB2-HN 1.699 7.922 1.43e+009 ga >> Lys17HD#-Lys16HA 1.665 4.274 8.23e+008 ga >> Lys17HA-HG# 4.104 1.386 2.66e+008 ga >> Lys17HG#-HA 1.383 4.105 4.61e+008 ga >> Lys17HN-HG# 7.922 1.384 3.15e+008 ga >> Lys17HG#-HN 1.384 7.922 4.64e+008 ga >> Lys17HN-Arg15HG# 7.915 1.573 1.01e+009 ga >> Lys17HN-Lys16HA 7.921 4.273 2.86e+009 ga >> Lys16HN-Lys17HN 8.249 7.921 2.52e+008 ga >> Lys17HN-Lys16HN 7.921 8.250 4.28e+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 ppm . . . 4.5 . . 30601 1 >> 2 . . H 1 H . . 9 ppm . . . 4.5 . . 30601 1 >> >> stop_ >> >>save_ >> ; save_