data_30509 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HS02 - Intragenic antimicrobial peptides derived from the protein unconventional myosin 1h ; _BMRB_accession_number 30509 _BMRB_flat_file_name bmr30509.str _Entry_type original _Submission_date 2018-08-30 _Accession_date 2018-08-30 _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 Santos M. A. . 2 Brand G. D. . 3 Oliveira A. L. . 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" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-06 original BMRB . stop_ _Original_release_date 2018-09-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A surrogate innate immune system for the human skin composed by intragenic antimicrobial peptides ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramada M. H.S. . 2 Manickchand J. R. . 3 Correa R. . . 4 Ribeiro D. J.S. . 5 Santos M. A. . 6 Vasconcelos A. G. . 7 Prates M. V. . 8 Murad A. M. . 9 Filho J. L.C. . 10 Leite J. R.S.A. . 11 Magalhaes K. G. . 12 Oliveira A. L. . 13 'Bloch Jr.' C. . . 14 Brand G. D. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Unconventional myosin-Ih peptide' _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 1967.469 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; KWAVRIIRKFIKGFIS ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 TRP 3 ALA 4 VAL 5 ARG 6 ILE 7 ILE 8 ARG 9 LYS 10 PHE 11 ILE 12 LYS 13 GLY 14 PHE 15 ILE 16 SER 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 '2 uM peptide, 50 uM D-98% Dodecylphosphorylcholine-d38, 10 mM PBS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 uM 'natural abundance' Dodecylphosphorylcholine-d38 50 uM D-98% PBS 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 7.4 0.05 pH pressure 1 0.01 atm temperature 298 0.2 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 TSP H 1 protons ppm 0.00 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 TRP H H 7.805 0.000 1 2 2 2 TRP HA H 4.640 0.002 1 3 2 2 TRP HD1 H 7.310 0.000 1 4 2 2 TRP HE1 H 10.615 0.001 1 5 2 2 TRP HZ2 H 7.349 0.001 1 6 2 2 TRP HZ3 H 6.815 0.000 1 7 2 2 TRP HH2 H 6.925 0.000 1 8 3 3 ALA H H 8.350 0.002 1 9 3 3 ALA HA H 3.753 0.004 1 10 3 3 ALA HB H 1.069 0.008 1 11 4 4 VAL H H 7.920 0.002 1 12 4 4 VAL HA H 3.412 0.002 1 13 4 4 VAL HB H 1.972 0.001 1 14 4 4 VAL HG1 H 0.910 0.002 2 15 4 4 VAL HG2 H 0.842 0.001 2 16 5 5 ARG H H 7.876 0.002 1 17 5 5 ARG HA H 3.857 0.002 1 18 5 5 ARG HB2 H 1.801 0.001 1 19 5 5 ARG HB3 H 1.802 0.001 1 20 5 5 ARG HG2 H 1.608 0.002 1 21 5 5 ARG HG3 H 1.608 0.002 1 22 5 5 ARG HD2 H 3.039 0.004 1 23 5 5 ARG HD3 H 3.039 0.004 1 24 6 6 ILE H H 7.582 0.005 1 25 6 6 ILE HA H 3.692 0.006 1 26 6 6 ILE HB H 1.808 0.002 1 27 6 6 ILE HG12 H 1.348 0.002 1 28 6 6 ILE HG13 H 1.348 0.002 1 29 6 6 ILE HG2 H 0.736 0.002 1 30 6 6 ILE HD1 H 0.663 0.003 1 31 7 7 ILE H H 7.888 0.003 1 32 7 7 ILE HA H 3.571 0.007 1 33 7 7 ILE HB H 1.816 0.002 1 34 7 7 ILE HG12 H 1.140 0.002 1 35 7 7 ILE HG13 H 1.140 0.002 1 36 7 7 ILE HG2 H 0.810 0.004 1 37 7 7 ILE HD1 H 0.677 0.002 1 38 8 8 ARG H H 8.453 0.003 1 39 8 8 ARG HA H 3.737 0.004 1 40 8 8 ARG HB2 H 1.795 0.002 1 41 8 8 ARG HB3 H 1.795 0.002 1 42 8 8 ARG HG2 H 1.639 0.003 2 43 8 8 ARG HG3 H 1.456 0.002 2 44 8 8 ARG HD2 H 3.051 0.001 1 45 8 8 ARG HD3 H 3.051 0.001 1 46 9 9 LYS H H 7.632 0.001 1 47 9 9 LYS HA H 3.872 0.003 1 48 9 9 LYS HB2 H 1.822 0.004 1 49 9 9 LYS HB3 H 1.822 0.006 1 50 9 9 LYS HG2 H 1.402 0.006 2 51 9 9 LYS HG3 H 1.268 0.001 2 52 9 9 LYS HD2 H 1.534 0.007 1 53 9 9 LYS HD3 H 1.534 0.007 1 54 9 9 LYS HE2 H 2.800 0.002 1 55 9 9 LYS HE3 H 2.800 0.002 1 56 10 10 PHE H H 8.077 0.001 1 57 10 10 PHE HA H 4.238 0.002 1 58 10 10 PHE HB2 H 3.122 0.001 1 59 10 10 PHE HB3 H 3.122 0.001 1 60 10 10 PHE HD1 H 7.087 0.002 1 61 10 10 PHE HD2 H 7.087 0.002 1 62 11 11 ILE H H 8.434 0.002 1 63 11 11 ILE HA H 3.560 0.003 1 64 11 11 ILE HB H 1.897 0.001 1 65 11 11 ILE HG12 H 1.236 0.000 1 66 11 11 ILE HG13 H 1.236 0.000 1 67 11 11 ILE HG2 H 0.832 0.002 1 68 11 11 ILE HD1 H 0.743 0.002 1 69 12 12 LYS H H 8.165 0.001 1 70 12 12 LYS HA H 3.835 0.005 1 71 12 12 LYS HB2 H 1.783 0.004 1 72 12 12 LYS HB3 H 1.783 0.004 1 73 12 12 LYS HG2 H 1.433 0.002 2 74 12 12 LYS HG3 H 1.305 0.003 2 75 12 12 LYS HD2 H 1.659 0.000 1 76 12 12 LYS HD3 H 1.659 0.000 1 77 12 12 LYS HE2 H 2.811 0.002 1 78 12 12 LYS HE3 H 2.811 0.001 1 79 13 13 GLY H H 7.817 0.006 1 80 13 13 GLY HA2 H 3.734 0.000 2 81 13 13 GLY HA3 H 3.941 0.000 2 82 14 14 PHE H H 7.843 0.002 1 83 14 14 PHE HA H 4.227 0.001 1 84 14 14 PHE HB2 H 2.905 0.003 2 85 14 14 PHE HB3 H 2.742 0.001 2 86 14 14 PHE HD1 H 7.030 0.001 1 87 14 14 PHE HD2 H 7.030 0.001 1 88 15 15 ILE H H 7.785 0.003 1 89 15 15 ILE HA H 3.855 0.002 1 90 15 15 ILE HB H 1.908 0.004 1 91 15 15 ILE HG12 H 1.192 0.004 1 92 15 15 ILE HG13 H 1.192 0.004 1 93 15 15 ILE HG2 H 0.826 0.003 1 94 15 15 ILE HD1 H 0.734 0.002 1 95 16 16 SER H H 7.804 0.002 1 96 16 16 SER HA H 4.181 0.002 1 97 16 16 SER HB2 H 3.762 0.007 1 98 16 16 SER HB3 H 3.762 0.007 1 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 30509 >> _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.Experiment_ID 1 >> _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 >>; >>Number # Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) Merit Details Fit Method Vol. Method >>1 2 8.45341 3.73564 8ArgH 8ArgHa 22.31667 156.44383 30.53001 39.14554 1.00000 None parabolic box sum >>2 3 8.43420 3.56181 11IleH 11IleHa 21.55582 150.50871 29.48775 37.14668 1.00000 None parabolic box sum >>3 4 8.16509 3.83857 12LysH 12LysHa 25.31626 199.95643 18.82909 48.14344 1.00000 None parabolic box sum >>4 5 8.07618 4.23934 10PheH 10PheHa 21.10649 146.76856 22.94245 35.46777 1.00000 None parabolic box sum >>5 6 7.84359 4.22804 14PheH 14PheHa 33.22316 226.05952 49.51427 36.52010 1.00000 None parabolic box sum >>6 7 7.80266 4.18288 16SerH 16SerHa 26.40227 188.36097 21.55449 51.96398 1.00000 None parabolic box sum >>7 8 7.87464 3.85615 5ArgH 5ArgHa 11.77790 85.03870 97.28316 38.76495 1.00000 None parabolic box sum >>8 9 7.91698 3.41298 4ValH 4ValHa 9.23875 61.70458 54.41188 33.18508 1.00000 None parabolic box sum >>9 10 7.80617 3.75514 16SerH 16SerHb* 44.15659 360.57336 26.51948 115.60119 1.00000 None parabolic box sum >>10 11 7.78527 3.85549 15IleH 15IleHa 38.58557 281.93155 41.81624 44.38869 1.00000 None parabolic box sum >>11 12 7.63191 3.87202 9LysH 9LysHa 25.80755 173.27092 22.90742 36.27411 1.00000 None parabolic box sum >>12 13 7.57586 3.69422 6IleH 6IleHa 7.15362 50.50116 78.07850 47.38612 1.00000 None parabolic box sum >>13 14 7.88806 3.57778 7IleH 7IleHa 10.15123 74.06952 98.63985 44.74305 1.00000 None parabolic box sum >>14 15 7.80527 4.63745 2TrpH 2TrpHa 62.50068 421.66537 23.42624 34.53758 1.00000 None parabolic box sum >>15 16 7.84388 2.90772 14PheH 14PheHbb 28.85994 201.18012 21.50238 38.47553 1.00000 None parabolic box sum >>16 17 7.84191 2.74272 14PheH 14PheHba 29.13742 206.56761 21.04535 39.36487 1.00000 None parabolic box sum >>17 18 7.78689 1.91189 15IleH 15IleHb 27.70636 209.05589 31.69692 42.47025 1.00000 None parabolic box sum >>18 19 7.79083 0.82926 15IleH 15IleHg2* 34.77554 240.06004 36.21487 35.25748 1.00000 None parabolic box sum >>19 22 8.43309 8.16818 11IleH 12LysH 12.91794 91.67318 22.86540 91.90447 1.00000 None parabolic box sum >>20 23 8.43094 8.07807 11IleH 10PheH 12.87937 93.41076 27.88573 91.85760 1.00000 None parabolic box sum >>21 24 8.34843 1.05876 3AlaH 3AlaHb* 11.76259 84.70525 68.95555 37.28989 1.00000 None parabolic box sum >>22 25 8.35151 3.75501 3AlaH 3AlaHa 5.93586 41.37525 131.43974 41.90731 1.00000 None parabolic box sum >>23 26 8.45378 7.88958 8ArgH 7IleH 9.23379 71.38616 22.43814 57.69222 1.00000 None parabolic box sum >>24 27 8.45378 7.63521 8ArgH 9LysH 11.87922 86.51797 26.91429 43.00953 1.00000 None parabolic box sum >>25 28 8.16464 7.81722 12LysH 13GlyH 12.56074 94.46102 19.68361 48.61391 1.00000 None parabolic box sum >>26 29 8.07501 7.63335 10PheH 9LysH 11.69093 81.66418 23.60215 38.31706 1.00000 None parabolic box sum >>27 30 8.16297 8.43443 12LysH 11IleH 15.16236 106.17314 18.10534 39.96769 1.00000 None parabolic box sum >>28 31 8.07931 8.43443 10PheH 11IleH 12.41810 89.56872 24.46989 40.09391 1.00000 None parabolic box sum >>29 32 7.81742 8.16424 13GlyH 12LysH 9.80957 66.03399 33.34558 38.04344 1.00000 None parabolic box sum >>30 33 7.63205 8.45316 9LysH 8ArgH 12.84383 90.49015 23.14319 40.50181 1.00000 None parabolic box sum >>31 34 7.63322 8.07762 9LysH 10PheH 12.40200 86.37494 23.94882 40.59534 1.00000 None parabolic box sum >>32 35 7.88235 8.45299 7IleH 8ArgH 6.86114 46.46351 53.29612 37.53114 1.00000 None parabolic box sum >>33 36 7.88463 7.59091 7IleH 6IleH 5.73422 44.63372 42.05298 63.90964 1.00000 None parabolic box sum >>34 37 7.57380 7.88567 6IleH 7IleH 4.94535 39.80325 64.09448 66.79118 1.00000 None parabolic box sum >>35 38 8.43136 4.23691 11IleH 10PheHa 9.32152 67.61825 21.08403 37.68467 1.00000 None parabolic box sum >>36 39 8.45038 3.85984 8ArgH 5ArgHa 11.02739 81.50347 31.76258 41.27342 1.00000 None parabolic box sum >>37 40 8.16370 4.23587 12LysH 10PheHa 4.48862 32.18575 104.91145 35.65614 1.00000 None parabolic box sum >>38 41 8.07678 3.87022 10PheH 9LysHa 10.02460 68.60749 25.09445 36.23541 1.00000 None parabolic box sum >>39 42 8.16326 3.73358 12LysH 8ArgHa 8.98167 65.78521 21.20428 50.18230 1.00000 None parabolic box sum >>40 43 8.16499 3.55768 12LysH 11IleHa 10.29009 72.08439 21.02794 35.59679 1.00000 None parabolic box sum >>41 44 8.07678 3.57324 10PheH 7IleHa 12.25203 83.23449 24.72618 37.70832 1.00000 None parabolic box sum >>42 46 7.91958 3.75398 4ValH 3AlaHa 8.49470 63.30111 126.51785 67.79018 1.00000 None parabolic box sum >>43 47 7.87817 3.41282 5ArgH 4ValHa 6.68072 43.38447 73.06849 30.94367 1.00000 None parabolic box sum >>44 49 7.63118 3.69292 9LysH 6IleHa 11.90549 87.85757 57.38477 59.01677 1.00000 None parabolic box sum >>45 50 7.63317 3.72975 9LysH 8ArgHa 11.32058 92.93686 25.45616 61.26420 1.00000 None parabolic box sum >>46 51 10.61586 4.64312 2TrpHe1 2TrpHa 35.43644 235.89769 16.07648 35.45552 1.00000 None parabolic box sum >>47 52 10.61564 7.31002 2TrpHe1 2TrpHd1 31.89714 218.49040 16.38934 53.94672 1.00000 None parabolic box sum >>48 53 8.07649 3.12124 10PheH 10PheHb* 38.56570 285.20365 22.75225 45.96309 1.00000 None parabolic box sum >>49 54 8.43252 3.12444 8ArgH 10PheHb* 20.45399 150.05810 23.26515 46.79653 1.00000 None parabolic box sum >>50 55 7.78281 2.90833 15IleH 14PheHbb 16.31228 114.20305 63.37675 37.88464 1.00000 None parabolic box sum >>51 56 7.78281 2.73992 15IleH 14PheHba 13.41516 96.44019 63.79359 39.35498 1.00000 None parabolic box sum >>52 57 3.12203 4.24077 10PheHb* 10PheHa 41.82573 297.93880 32.62108 36.36442 1.00000 None parabolic box sum >>53 58 4.23725 3.12183 10PheHa 10PheHb* 17.15153 124.68386 22.63200 45.99836 1.00000 None parabolic box sum >>54 59 2.90181 4.22783 14PheHbb 14PheHa 41.13508 270.17359 26.93815 34.51178 1.00000 None parabolic box sum >>55 60 2.74086 4.22635 14PheHba 14PheHa 42.55916 275.72454 24.80141 33.95143 1.00000 None parabolic box sum >>56 61 4.22253 2.74147 14PheHa 14PheHba 13.84112 93.62437 17.87151 39.14296 1.00000 None parabolic box sum >>57 62 4.22185 2.90715 14PheHa 14PheHbb 14.22512 94.54091 19.65105 38.17407 1.00000 None parabolic box sum >>58 63 2.90214 2.74162 14PheHbb 14PheHba 68.11092 517.66758 27.23560 73.73086 1.00000 None parabolic box sum >>59 64 2.74145 2.90642 14PheHba 14PheHbb 73.55221 515.93150 25.16161 40.00822 1.00000 None parabolic box sum >>60 65 3.76836 4.17885 16SerHb* 16SerHa 69.21111 442.31371 27.19691 31.30362 1.00000 None parabolic box sum >>61 66 4.17848 3.76909 16SerHa 16SerHb* 47.71301 350.74973 14.04850 41.88108 1.00000 None parabolic box sum >>62 68 1.82339 3.87001 9LysHb* 9LysHa 67.28494 481.96076 65.50006 40.44300 1.00000 None parabolic box sum >>63 69 1.53138 3.86844 9LysHd* 9LysHa 22.60781 152.84646 111.02282 38.50047 1.00000 None parabolic box sum >>64 70 1.39553 3.86766 9LysHgb 9LysHa 16.96053 117.65829 167.54221 40.71436 1.00000 None parabolic box sum >>65 71 1.26592 3.87079 9LysHga 9LysHa 14.84622 102.32113 58.74683 38.55337 1.00000 None parabolic box sum >>66 72 3.87868 2.80384 9LysHa 9LysHe* 6.93230 43.57252 21.99583 29.75158 1.00000 None parabolic box sum >>67 73 1.83007 2.80197 9LysHb* 9LysHe* 7.29741 37.36168 58.63378 25.15522 1.00000 None parabolic box sum >>68 74 1.52984 2.80044 9LysHd* 9LysHe* 62.75147 429.72842 45.82193 33.25217 1.00000 None parabolic box sum >>69 75 1.39768 2.80197 9LysHgb 9LysHe* 14.62861 88.91761 45.39381 31.26492 1.00000 None parabolic box sum >>70 76 1.26476 2.80273 9LysHga 9LysHe* 21.78727 141.61178 52.30523 31.54230 1.00000 None parabolic box sum >>71 77 3.86951 1.82575 9LysHa 9LysHb* 94.51340 771.02235 31.00316 72.33406 1.00000 None parabolic box sum >>72 78 2.79806 1.81516 9LysHe* 9LysHb* 16.59417 100.04022 6.26150 37.27011 1.00000 None parabolic box sum >>73 79 1.53073 1.82226 9LysHd* 9LysHb* 51.47140 411.68706 110.16271 66.82343 1.00000 None parabolic box sum >>74 80 1.39780 1.82226 9LysHgb 9LysHb* 34.71856 272.07908 352.43840 63.47766 1.00000 None parabolic box sum >>75 81 1.26875 1.82419 9LysHga 9LysHb* 28.92951 229.01016 443.97222 56.31865 1.00000 None parabolic box sum >>76 82 3.87151 1.52676 9LysHa 9LysHd* 29.26803 240.64314 41.30774 130.90617 1.00000 None parabolic box sum >>77 83 2.79957 1.53121 9LysHe* 9LysHd* 135.61975 1003.02029 18.18873 47.36892 1.00000 None parabolic box sum >>78 84 1.82252 1.53418 9LysHb* 9LysHd* 37.35494 301.80052 83.53921 338.05123 1.00000 None parabolic box sum >>79 85 1.26486 1.52906 9LysHga 9LysHd* 96.15187 724.73549 55.70613 46.04437 1.00000 None parabolic box sum >>80 86 1.27236 1.40686 9LysHga 9LysHgb 70.97473 539.88129 196.36951 50.92155 1.00000 None parabolic box sum >>81 87 1.39926 1.26648 9LysHgb 9LysHga 74.87098 582.41570 157.60600 59.27996 1.00000 None parabolic box sum >>82 88 1.52880 1.26719 9LysHd* 9LysHga 95.31998 760.87711 38.62510 53.42615 1.00000 None parabolic box sum >>83 89 1.82552 1.26719 9LysHb* 9LysHga 21.36193 160.16219 56.45878 52.31060 1.00000 None parabolic box sum >>84 90 2.80046 1.26876 9LysHe* 9LysHga 36.73456 261.68796 19.55691 40.27442 1.00000 None parabolic box sum >>85 91 2.79907 1.41282 9LysHe* 9LysHgb 31.92778 192.07821 7.21574 38.11988 1.00000 None parabolic box sum >>86 93 3.87415 1.26727 9LysHa 9LysHga 18.68327 139.88128 22.12737 51.99409 1.00000 None parabolic box sum >>87 95 1.77936 3.83878 12LysHb* 12LysHa 78.48215 607.21735 57.77410 46.89415 1.00000 None parabolic box sum >>88 96 1.65912 3.83960 12LysHd* 12LysHa 8.87911 63.38235 510.29801 34.99515 1.00000 None parabolic box sum >>89 97 1.43099 3.84125 12LysHgb 12LysHa 30.37032 228.99834 87.03639 44.38052 1.00000 None parabolic box sum >>90 98 1.30745 3.83960 12LysHga 12LysHa 15.65922 124.56666 60.99404 49.11578 1.00000 None parabolic box sum >>91 99 3.82869 2.81185 12LysHa 12LysHe* 6.44403 36.73756 22.76955 26.52407 1.00000 None parabolic box sum >>92 100 1.77979 2.81185 (12Lys/9Lys)Hb* 12LysHe* 11.07197 61.58948 52.33145 25.11695 1.00000 None parabolic box sum >>93 101 1.65821 2.80929 12LysHd* 12LysHe* 5.57754 34.05866 118.53602 26.77565 1.00000 None parabolic box sum >>94 102 1.43041 2.80801 12LysHgb 12LysHe* 25.13621 158.70251 35.20056 31.51993 1.00000 None parabolic box sum >>95 103 1.30115 2.81313 12LysHga 12LysHe* 20.14372 130.92585 59.23384 31.96890 1.00000 None parabolic box sum >>96 104 3.82957 1.78015 12LysHa 12LysHb* 88.41346 650.86946 46.83593 46.22413 1.00000 None parabolic box sum >>97 105 2.81208 1.78777 12LysHe* 12LysHb* 13.70253 78.95005 7.40659 32.32928 1.00000 None parabolic box sum >>98 106 1.43357 1.78067 12LysHgb 12LysHb* 61.13224 497.37956 312.39268 61.79402 1.00000 None parabolic box sum >>99 107 1.30713 1.77920 12LysHga 12LysHb* 33.85273 263.80359 411.74316 54.04671 1.00000 None parabolic box sum >>100 108 1.30566 1.43428 12LysHga 12LysHgb 81.36317 623.30202 233.21722 59.74140 1.00000 None parabolic box sum >>101 109 1.43210 1.30372 12LysHgb 12LysHga 73.06493 586.09497 133.13385 68.55093 1.00000 None parabolic box sum >>102 110 1.78496 1.31108 12LysHb* 12LysHga 28.17106 225.84045 33.68064 407.79383 1.00000 None parabolic box sum >>103 111 1.77908 1.43605 12LysHb* 12LysHgb 55.88132 434.03317 64.26384 60.18521 1.00000 None parabolic box sum >>104 113 2.81242 1.30106 12LysHe* 12LysHga 25.87290 182.73114 20.50471 43.09984 1.00000 None parabolic box sum >>105 114 3.83429 1.44183 12LysHa 12LysHgb 28.21726 224.05337 47.55505 89.04745 1.00000 None parabolic box sum >>106 115 3.83017 1.30656 12LysHa 12LysHga 21.22809 154.83932 21.02224 44.56759 1.00000 None parabolic box sum >>107 116 3.05125 3.73574 8ArgHd* 8ArgHa 9.58916 61.43552 28.91542 30.52910 1.00000 None parabolic box sum >>108 117 1.79854 3.73593 8ArgHb* 8ArgHa 40.50791 328.42451 60.93945 61.01391 1.00000 None parabolic box sum >>109 118 1.63935 3.73528 8ArgHgb 8ArgHa 15.49009 104.73002 38.53569 34.63606 1.00000 None parabolic box sum >>110 119 1.45566 3.73593 8ArgHga 8ArgHa 15.02802 104.37091 36.96075 37.75305 1.00000 None parabolic box sum >>111 120 3.73579 3.05114 8ArgHa 8ArgHd* 13.59512 91.38612 20.22102 37.32515 1.00000 None parabolic box sum >>112 121 1.79974 3.04848 8ArgHb* 8ArgHd* 30.76363 226.74985 68.71355 42.76827 1.00000 None parabolic box sum >>113 122 1.63803 3.05114 8ArgHgb 8ArgHd* 35.85680 260.25803 48.08504 40.41204 1.00000 None parabolic box sum >>114 123 1.45411 3.04670 8ArgHga 8ArgHd* 45.10633 328.46904 35.52165 40.33764 1.00000 None parabolic box sum >>115 124 1.63794 1.79488 8ArgHgb 8ArgHb* 50.29620 419.00417 333.75063 262.86079 1.00000 None parabolic box sum >>116 125 1.45623 1.79680 8ArgHga 8ArgHb* 55.49516 462.16036 328.78639 66.67248 1.00000 None parabolic box sum >>117 126 1.79538 1.63851 8ArgHb* 8ArgHgb 34.68413 301.01689 258.93934 344.11448 1.00000 None parabolic box sum >>118 127 1.63589 1.45709 8ArgHgb 8ArgHga 69.11787 591.66705 176.28561 172.01574 1.00000 None parabolic box sum >>119 128 1.45447 1.63851 8ArgHga 8ArgHgb 64.74770 548.34762 166.06829 177.51648 1.00000 None parabolic box sum >>120 129 1.79978 1.45291 8ArgHb* 8ArgHga 51.17685 413.59011 66.85535 320.42615 1.00000 None parabolic box sum >>121 130 3.04965 1.45611 8ArgHd* 8ArgHga 58.13555 424.04177 31.92946 42.05482 1.00000 None parabolic box sum >>122 131 3.05114 1.64038 8ArgHd* 8ArgHgb 44.84306 350.34106 29.68440 52.46886 1.00000 None parabolic box sum >>123 132 3.05114 1.79319 8ArgHd* 8ArgHb* 45.40499 390.39330 33.91791 70.34724 1.00000 None parabolic box sum >>124 133 3.73610 1.79384 8ArgHa 8ArgHb* 63.59032 534.91933 28.29430 74.13468 1.00000 None parabolic box sum >>125 134 3.73678 1.63708 8ArgHa 8ArgHgb 21.72340 161.41625 18.94009 50.90220 1.00000 None parabolic box sum >>126 135 3.73696 1.45405 8ArgHa 8ArgHga 25.04339 181.80823 21.06007 44.77401 1.00000 None parabolic box sum >>127 136 3.75396 1.06302 3AlaHa 3AlaHb* 55.90103 387.57554 28.49245 36.03458 1.00000 None parabolic box sum >>128 137 1.06311 3.75811 3AlaHb* 3AlaHa 69.84014 499.01915 16.29270 39.11845 1.00000 None parabolic box sum >>129 138 1.96919 3.41309 4ValHb 4ValHa 14.79615 99.46103 32.77797 33.24615 1.00000 None parabolic box sum >>130 139 0.91037 3.41434 4ValHgb* 4ValHa 52.40411 388.64488 15.30364 35.86729 1.00000 None parabolic box sum >>131 140 0.84130 3.41462 4ValHga* 4ValHa 30.25631 208.70336 14.35670 30.73940 1.00000 None parabolic box sum >>132 141 3.41395 1.97225 4ValHa 4ValHb 24.17213 167.02699 21.02998 37.65285 1.00000 None parabolic box sum >>133 142 3.41501 0.90899 4ValHa 4ValHgb* 73.71584 499.84677 21.05147 80.69807 1.00000 None parabolic box sum >>134 143 3.41501 0.84220 4ValHa 4ValHga* 64.18664 472.61565 21.16581 84.93189 1.00000 None parabolic box sum >>135 144 0.91074 1.97205 4ValHgb* 4ValHb 70.48206 510.31589 15.15792 38.85096 1.00000 None parabolic box sum >>136 145 0.84191 1.97205 4ValHga* 4ValHb 67.36938 549.11477 15.22240 139.14631 1.00000 None parabolic box sum >>137 146 0.84194 0.91167 4ValHga* 4ValHgb* 281.01831 2493.39203 25.31679 138.57994 1.00000 None parabolic box sum >>138 147 0.90807 0.84017 4ValHgb* 4ValHga* 272.47516 2300.42104 125.39026 94.29360 1.00000 None parabolic box sum >>139 148 1.96443 0.83838 4ValHb 4ValHga* 56.62260 397.22141 145.38304 74.29852 1.00000 None parabolic box sum >>140 149 1.96979 0.91345 4ValHb 4ValHgb* 42.74297 294.79185 42.07715 81.78652 1.00000 None parabolic box sum >>141 150 3.04195 3.85740 5ArgHd* 5ArgHa 17.07410 111.26670 26.66907 31.96847 1.00000 None parabolic box sum >>142 151 1.80062 3.85642 5ArgHb* 5ArgHa 72.52664 561.25792 60.66392 46.23316 1.00000 None parabolic box sum >>143 152 1.60684 3.85514 5ArgHg* 5ArgHa 18.74666 129.01922 165.04140 35.57400 1.00000 None parabolic box sum >>144 153 3.85590 3.04469 5ArgHa 5ArgHd* 20.40986 138.27812 18.71056 36.04404 1.00000 None parabolic box sum >>145 154 1.60804 3.04367 5ArgHg* 5ArgHd* 36.11036 264.90887 47.86325 39.92952 1.00000 None parabolic box sum >>146 155 1.60493 1.80029 5ArgHg* 5ArgHb* 44.77423 371.83539 411.60905 73.30382 1.00000 None parabolic box sum >>147 156 1.80060 1.60844 5ArgHb* 5ArgHg* 37.79442 317.71214 260.49365 341.11016 1.00000 None parabolic box sum >>148 157 3.03530 1.80296 5ArgHd* 5ArgHb* 48.33204 395.83619 32.29741 67.81598 1.00000 None parabolic box sum >>149 158 3.03648 1.61079 5ArgHd* 5ArgHg* 55.41248 418.73544 29.29583 47.58653 1.00000 None parabolic box sum >>150 159 3.85684 1.80062 5ArgHa 5ArgHb* 105.23680 859.62879 41.17062 64.94154 1.00000 None parabolic box sum >>151 160 3.85450 1.60844 5ArgHa 5ArgHg* 23.44177 178.57492 21.90256 159.49446 1.00000 None parabolic box sum >>152 161 1.80701 3.69346 6IleHb 6IleHa 30.27344 241.80535 49.78980 69.12935 1.00000 None parabolic box sum >>153 162 1.34706 3.68974 6IleHg1* 6IleHa 9.85459 67.43354 44.62869 38.63895 1.00000 None parabolic box sum >>154 163 0.73576 3.69049 6IleHg2* 6IleHa 43.59126 302.86724 15.36725 51.73348 1.00000 None parabolic box sum >>155 164 0.66138 3.68974 6IleHd1* 6IleHa 30.47413 188.59466 19.68759 37.26796 1.00000 None parabolic box sum >>156 165 3.69036 1.80802 6IleHa 6IleHb 62.00048 481.98098 55.67948 52.03279 1.00000 None parabolic box sum >>157 166 0.73662 1.81007 6IleHg2* 6IleHb 131.45894 1010.14368 19.76367 45.59239 1.00000 None parabolic box sum >>158 167 0.65993 1.80904 6IleHd1* 6IleHb 65.65302 488.65181 26.48123 46.10587 1.00000 None parabolic box sum >>159 168 0.73593 1.34911 6IleHg2* 6IleHg1* 12.43902 91.54126 15.23400 31.25330 1.00000 None parabolic box sum >>160 169 0.66156 1.34804 6IleHd1* 6IleHg1* 35.15395 261.78465 19.47396 47.27345 1.00000 None parabolic box sum >>161 170 3.68772 1.34940 6IleHa 6IleHg1* 16.02649 128.18890 21.08715 76.46296 1.00000 None parabolic box sum >>162 171 1.34541 0.73651 6IleHg1* 6IleHg2* 22.27104 173.45533 69.00198 78.46999 1.00000 None parabolic box sum >>163 172 1.34806 0.66348 6IleHg1* 6IleHd1* 22.96903 160.03933 46.71815 77.78062 1.00000 None parabolic box sum >>164 173 1.80667 0.73916 6IleHb 6IleHg2* 76.71749 559.30293 51.89430 123.35452 1.00000 None parabolic box sum >>165 174 1.80800 0.67410 6IleHb 6IleHd1* 45.13279 369.97562 49.41068 141.18947 1.00000 None parabolic box sum >>166 175 3.68841 0.73661 6IleHa 6IleHg2* 51.88150 387.88795 23.76850 72.54264 1.00000 None parabolic box sum >>167 176 3.68743 0.66416 6IleHa 6IleHd1* 33.14226 230.46716 22.23526 85.67845 1.00000 None parabolic box sum >>168 177 1.89502 3.55944 11IleHb 11IleHa 21.34034 149.11797 94.16660 35.44455 1.00000 None parabolic box sum >>169 178 1.23536 3.55944 11IleHg1* 11IleHa 8.16131 53.05157 100.54587 31.13461 1.00000 None parabolic box sum >>170 179 0.83218 3.56029 11IleHg2* 11IleHa 66.54487 449.42916 28.94723 31.99385 1.00000 None parabolic box sum >>171 180 0.74076 3.56391 11IleHd1* 11IleHa 41.08318 250.37657 21.07210 29.01620 1.00000 None parabolic box sum >>172 181 3.56077 1.89747 11IleHa 11IleHb 34.28284 256.17456 23.28106 103.10271 1.00000 None parabolic box sum >>173 182 0.83285 1.89632 11IleHg2* 11IleHb 175.47226 1274.34454 17.88741 48.95666 1.00000 None parabolic box sum >>174 183 0.73975 1.89661 11IleHd1* 11IleHb 80.85349 585.55877 22.22365 104.92396 1.00000 None parabolic box sum >>175 184 3.56191 1.23614 11IleHa 11IleHg1* 15.44994 114.04137 27.77161 111.70926 1.00000 None parabolic box sum >>176 185 3.56287 0.83120 11IleHa 11IleHg2* 104.40103 752.33757 30.84712 42.47369 1.00000 None parabolic box sum >>177 186 3.56457 0.74478 11IleHa 11IleHd1* 57.09118 421.23549 29.53396 111.18245 1.00000 None parabolic box sum >>178 187 1.89469 0.83207 11IleHb 11IleHg2* 97.22847 714.08841 76.25426 38.98041 1.00000 None parabolic box sum >>179 188 1.89676 0.74365 11IleHb 11IleHd1* 61.97159 442.69352 105.84324 97.23642 1.00000 None parabolic box sum >>180 189 1.81558 3.57062 7IleHb 7IleHa 28.24910 188.48166 82.24968 34.09549 1.00000 None parabolic box sum >>181 190 1.14228 3.56128 7IleHg1* 7IleHa 13.17913 92.14337 40.41023 35.93610 1.00000 None parabolic box sum >>182 191 0.81190 3.57154 7IleHg2* 7IleHa 65.98258 450.04984 29.06371 34.22967 1.00000 None parabolic box sum >>183 192 0.67585 3.57458 7IleHd1* 7IleHa 27.00619 162.66682 17.67206 29.56967 1.00000 None parabolic box sum >>184 193 3.56652 1.81598 7IleHa 7IleHb 51.67894 397.91370 30.96275 79.98806 1.00000 None parabolic box sum >>185 194 1.13756 1.81497 7IleHg1* 7IleHb 32.67859 241.42133 70.80731 46.85587 1.00000 None parabolic box sum >>186 195 0.81377 1.81598 7IleHg2* 7IleHb 90.48348 716.67264 30.29349 90.08300 1.00000 None parabolic box sum >>187 196 0.67582 1.81842 7IleHd1* 7IleHb 66.66917 522.44651 26.21601 49.40993 1.00000 None parabolic box sum >>188 198 1.81346 0.81741 7IleHb 7IleHg2* 80.14832 579.26597 118.95597 50.22444 1.00000 None parabolic box sum >>189 199 3.55522 1.14227 7IleHa 7IleHg1* 25.96673 196.22109 22.83144 49.25597 1.00000 None parabolic box sum >>190 200 3.56842 0.80613 7IleHa 7IleHg2* 60.36781 589.43025 29.57952 107.19719 1.00000 None parabolic box sum >>191 201 3.57620 0.67994 7IleHa 7IleHd1* 31.29761 241.10432 23.55487 183.59736 1.00000 None parabolic box sum >>192 203 3.94055 3.73351 13GlyHab 13GlyHaa 22.24887 134.93644 5.94126 38.59508 1.00000 None parabolic box sum >>193 204 8.43123 7.08894 11IleH 10PheHd* 7.01647 52.50579 24.52846 72.22505 1.00000 None parabolic box sum >>194 205 8.07826 7.08895 10PheH 10PheHd* 12.89865 88.85087 27.03250 45.84247 1.00000 None parabolic box sum >>195 206 7.08584 8.43347 10PheHd* 11IleH 10.99638 58.08222 15.43474 27.36868 1.00000 None parabolic box sum >>196 207 7.08649 8.07701 10PheHd* 10PheH 14.70767 81.79434 15.82976 28.00311 1.00000 None parabolic box sum >>197 208 7.08605 4.23517 10PheHd* 10PheHa 58.31645 381.67336 16.28303 34.83130 1.00000 None parabolic box sum >>198 209 7.08756 3.56637 10PheHd* 11IleHa 30.08056 181.02169 15.27763 32.97565 1.00000 None parabolic box sum >>199 210 7.08678 3.12310 10PheHd* 10PheHb* 104.63700 708.80289 15.24453 43.81501 1.00000 None parabolic box sum >>200 211 7.08707 1.81670 10PheHd* 9LysHb* 31.47500 218.49505 14.95332 48.29352 1.00000 None parabolic box sum >>201 212 7.63205 1.81939 9LysH 9LysHb* 58.96247 451.10994 23.84447 55.12183 1.00000 None parabolic box sum >>202 213 8.07460 1.82544 10PheH 9LysHb* 28.49485 219.28392 24.95121 54.21614 1.00000 None parabolic box sum >>203 216 7.08663 1.13979 10PheHd* 7IleHg1* 15.40522 106.73481 15.54822 45.98116 1.00000 None parabolic box sum >>204 217 8.45121 1.81178 8ArgH 7IleHb 51.60188 419.68285 31.59569 68.46707 1.00000 None parabolic box sum >>205 218 8.43443 1.89570 11IleH 11IleHb 24.59788 190.07472 26.48477 113.71285 1.00000 None parabolic box sum >>206 219 8.45494 1.64579 8ArgH 8ArgHgb 12.28645 97.32374 22.72205 200.61221 1.00000 None parabolic box sum >>207 220 8.45681 1.45183 8ArgH 8ArgHga 9.83682 72.71506 23.58549 43.54967 1.00000 None parabolic box sum >>208 221 8.16437 1.89570 12LysH 11IleHb 20.57478 154.68161 18.68842 125.32156 1.00000 None parabolic box sum >>209 222 8.16437 1.78380 12LysH 12LysHb* 57.98274 424.77914 18.19614 46.38153 1.00000 None parabolic box sum >>210 223 8.16593 1.54034 12LysH 9LysHd* 6.62466 53.12474 19.42603 125.70001 1.00000 None parabolic box sum >>211 224 7.92357 1.97078 4ValH 4ValHb 11.33973 80.89974 53.78796 39.10125 1.00000 None parabolic box sum >>212 225 7.88203 1.80748 7IleH 6IleHb 29.38768 233.11576 78.37069 57.77651 1.00000 None parabolic box sum >>213 226 7.81819 1.78879 13GlyH 12LysHb* 22.88162 173.98575 85.13435 49.49422 1.00000 None parabolic box sum >>214 227 7.58500 1.80527 6IleH 6IleHb 20.58978 162.73816 77.16724 53.47517 1.00000 None parabolic box sum >>215 229 1.90385 3.85491 15IleHb 15IleHa 42.86726 308.45324 124.98922 40.13121 1.00000 None parabolic box sum >>216 230 1.19264 3.84936 15IleHg1* 15IleHa 18.90736 134.39259 37.55093 39.57086 1.00000 None parabolic box sum >>217 231 0.82500 3.85520 15IleHg2* 15IleHa 79.95928 572.85267 17.99960 34.32127 1.00000 None parabolic box sum >>218 232 0.73527 3.85228 15IleHd1* 15IleHa 44.44110 269.24120 18.95428 33.94712 1.00000 None parabolic box sum >>219 233 1.19138 1.90676 15IleHg1* 15IleHb 16.91891 119.78615 61.88295 41.65143 1.00000 None parabolic box sum >>220 234 0.82217 1.91316 15IleHg2* 15IleHb 111.05674 864.48391 21.35580 95.22767 1.00000 None parabolic box sum >>221 235 0.73203 1.90960 15IleHd1* 15IleHb 64.14426 474.07846 25.58329 107.39716 1.00000 None parabolic box sum >>222 237 3.85860 1.90375 15IleHa 15IleHb 54.14703 412.73009 29.86236 130.62405 1.00000 None parabolic box sum >>223 238 3.85363 1.19528 15IleHa 15IleHg1* 23.41652 170.90693 31.34703 42.85514 1.00000 None parabolic box sum >>224 239 3.85479 0.82727 15IleHa 15IleHg2* 86.86351 593.86193 24.20264 34.98956 1.00000 None parabolic box sum >>225 241 1.19219 0.82420 15IleHg1* 15IleHg2* 42.16888 295.30938 77.45094 36.87790 1.00000 None parabolic box sum >>226 242 1.19219 0.73237 15IleHg1* 15IleHd1* 40.96050 296.05106 107.85575 38.32716 1.00000 None parabolic box sum >>227 243 0.82671 1.19284 15IleHg2* 15IleHg1* 55.07595 432.34261 16.46851 67.33519 1.00000 None parabolic box sum >>228 244 0.73533 1.19224 15IleHd1* 15IleHg1* 63.09038 467.27043 20.43766 99.15229 1.00000 None parabolic box sum >>229 245 1.90429 1.18565 15IleHb 15IleHg1* 17.65035 145.46973 34.90740 71.82962 1.00000 None parabolic box sum >>230 247 8.16527 1.43492 12LysH 12LysHgb 12.12773 88.36667 18.56925 44.50050 1.00000 None parabolic box sum >>231 248 7.63150 1.54658 9LysH 9LysHd* 8.16835 61.86097 20.43358 341.67783 1.00000 None parabolic box sum >>232 250 8.16486 1.30215 12LysH 12LysHga 7.04825 52.26813 18.39839 46.09985 1.00000 None parabolic box sum >>233 251 7.78275 1.19616 15IleH 15IleHg1* 18.26936 132.33920 25.53493 41.74346 1.00000 None parabolic box sum >>234 252 7.92138 1.06518 4ValH 3AlaHb* 12.50456 88.28208 47.76943 38.77613 1.00000 None parabolic box sum >>235 253 7.57865 1.07375 6IleH 3AlaHb* 7.26739 54.06405 53.64612 41.12850 1.00000 None parabolic box sum >>236 255 8.44014 0.82802 11IleH 15IleHg2* 31.96993 234.31483 33.43530 44.17238 1.00000 None parabolic box sum >>237 256 8.43557 0.74393 11IleH 11IleHd1* 23.38401 167.87498 29.06092 96.26150 1.00000 None parabolic box sum >>238 257 8.45244 0.67904 8ArgH 7IleHd1* 9.89187 77.50490 23.09107 178.87543 1.00000 None parabolic box sum >>239 258 8.16519 0.83431 12LysH 11IleHg2* 20.60579 144.16990 20.56683 36.78802 1.00000 None parabolic box sum >>240 260 7.92215 0.91394 4ValH 4ValHgb* 23.47523 162.90158 54.95036 43.57203 1.00000 None parabolic box sum >>241 262 8.16500 0.74050 12LysH 11IleHd1* 11.98903 82.94546 20.11818 36.18251 1.00000 None parabolic box sum >>242 263 7.89167 0.67836 7IleH 7IleHd1* 13.63042 102.98728 49.68405 75.86949 1.00000 None parabolic box sum >>243 264 7.88984 0.73213 7IleH 6IleHg2* 12.21487 100.68963 104.71533 187.59380 1.00000 None parabolic box sum >>244 267 7.58179 0.73611 6IleH 6IleHg2* 9.06386 70.86372 70.72328 73.02945 1.00000 None parabolic box sum >>245 268 7.63195 0.73797 9LysH 6IleHg2* 8.15778 59.54828 70.59948 72.86001 1.00000 None parabolic box sum >>246 273 10.61475 6.92526 2TrpHe1 2TrpHh2 4.28674 27.12087 21.46685 33.62480 1.00000 None parabolic box sum >>247 274 10.61600 7.34887 2TrpHe1 2TrpHz2 22.27992 201.05917 16.46452 64.31539 1.00000 None parabolic box sum >>248 275 6.92327 7.35300 2TrpHh2 2TrpHz2 143.79799 899.94827 20.00889 33.26851 1.00000 None parabolic box sum >>249 276 6.81336 7.34903 2TrpHz3 2TrpHz2 136.74551 838.29111 19.08087 33.47493 1.00000 None parabolic box sum >>250 277 6.81444 6.92565 2TrpHz3 2TrpHh2 133.33517 857.75421 18.20098 34.65498 1.00000 None parabolic box sum >>251 278 6.92498 6.81532 2TrpHh2 2TrpHz3 138.30170 876.25331 19.02735 34.14602 1.00000 None parabolic box sum >>252 279 7.34832 6.92506 2TrpHz2 2TrpHh2 181.42726 1052.70332 15.57573 33.64437 1.00000 None parabolic box sum >>253 281 7.34909 4.64576 2TrpHz2 2TrpHa 27.92590 166.27694 20.29173 30.54029 1.00000 None parabolic box sum >>254 292 7.84082 7.03107 14PheH 14PheHd* 17.34966 127.69875 62.42111 38.81527 1.00000 None parabolic box sum >>255 294 7.78908 7.03117 15IleH 14PheHd* 12.05878 91.47579 76.75524 41.97483 1.00000 None parabolic box sum >>256 295 7.02924 4.22669 14PheHd* 14PheHa 78.02637 451.27210 16.09132 30.53211 1.00000 None parabolic box sum >>257 296 7.03012 3.55567 14PheHd* 11IleHa 18.46590 96.46959 19.67061 26.50472 1.00000 None parabolic box sum >>258 297 7.02866 2.90892 14PheHd* 14PheHbb 52.36834 317.78751 14.33370 33.87402 1.00000 None parabolic box sum >>259 298 7.02866 2.74253 14PheHd* 14PheHba 48.13201 300.60170 14.19422 34.95860 1.00000 None parabolic box sum >>260 300 7.03010 0.82938 14PheHd* 11IleHg2* 54.96473 366.57137 17.18376 37.73413 1.00000 None parabolic box sum >>261 301 7.02960 0.74553 14PheHd* 11IleHd1* 42.79017 289.58805 21.90944 38.64712 1.00000 None parabolic box sum >>262 307 3.56163 4.23496 11IleHa 10PheHa 11.84319 76.02300 30.72462 32.16028 1.00000 None parabolic box sum >>263 309 3.12152 3.57250 10PheHb* 7IleHa 21.73089 149.77080 31.78590 36.15413 1.00000 None parabolic box sum >>264 310 2.90218 3.55529 14PheHbb 11IleHa 9.04576 64.78085 29.44283 35.05192 1.00000 None parabolic box sum >>265 311 2.74152 3.55538 14PheHba 11IleHa 9.01646 62.83016 21.86430 33.90068 1.00000 None parabolic box sum >>266 312 3.57283 3.12049 7IleHa 10PheHb* 27.95289 209.11938 25.89578 44.05110 1.00000 None parabolic box sum >>267 313 3.55161 2.90850 11IleHa 14PheHbb 10.08002 62.55797 21.73062 29.97219 1.00000 None parabolic box sum >>268 314 3.55480 2.74310 11IleHa 14PheHba 6.16219 39.76228 20.30914 30.40353 1.00000 None parabolic box sum >>269 315 1.89880 3.74294 11IleHb 8ArgHa 15.69563 116.11133 138.87911 44.05454 1.00000 None parabolic box sum >>270 316 0.83207 3.74455 11IleHg2* 8ArgHa 19.55923 136.18605 27.55755 33.25862 1.00000 None parabolic box sum >>271 317 0.66215 3.74839 6IleHd1* 3AlaHa 13.48404 93.08523 23.19294 72.05539 1.00000 None parabolic box sum >>272 320 3.73731 1.89956 8ArgHa 11IleHb 25.60016 199.16834 22.33756 134.85057 1.00000 None parabolic box sum >>273 321 3.74706 0.66405 3AlaHa 6IleHd1* 14.66682 100.28450 67.45369 147.50172 1.00000 None parabolic box sum >>274 322 3.74109 0.82964 8ArgHa 11IleHg2* 42.44490 304.02799 27.46126 45.21309 1.00000 None parabolic box sum >>275 323 0.67472 3.41161 7IleHd1* 4ValHa 24.49971 135.52396 16.46464 27.13259 1.00000 None parabolic box sum >>276 324 3.40933 0.67361 4ValHa 7IleHd1* 33.36821 233.67868 21.32872 37.00821 1.00000 None parabolic box sum >>277 329 3.12106 1.81703 10PheHb3 7IleHb 19.91396 157.80106 90.23613 58.52308 1.00000 None parabolic box sum >>278 330 1.81694 3.12099 7IleHb 10PheHb* 11.55205 89.31225 42.93082 85.32366 1.00000 None parabolic box sum >>279 332 3.40821 1.06364 4ValHa 3AlaHb* 10.10142 74.07093 22.71797 40.05811 1.00000 None parabolic box sum >>280 333 1.06419 3.40684 3AlaHb* 4ValHa 1.51508 -6.99063 7.80248 11.24317 1.00000 None parabolic box sum >>281 335 3.85624 0.90731 5ArgHa 4ValHgb* 6.82438 43.68670 17.67851 147.71889 1.00000 None parabolic box sum >>282 336 0.90702 3.85458 4ValHgb* 5ArgHa 1.76739 0.86228 133.22455 11.75579 1.00000 None parabolic box sum >>283 337 3.74510 0.91242 3AlaHa 4ValHgb* 8.29951 58.19810 27.27987 183.10883 1.00000 None parabolic box sum >>284 338 0.90951 3.75311 4ValHgb* 3AlaHa 4.51288 21.86067 172.27132 22.97531 1.00000 None parabolic box sum >>285 339 3.74119 0.74211 8ArgHa 11IleHd1* 37.55318 266.49535 58.94068 92.58932 1.00000 None parabolic box sum >>286 340 0.74151 3.74097 11IleHd1* 8ArgHa 33.59505 299.09362 18.76300 61.45944 1.00000 None parabolic box sum >>287 347 1.81841 0.91049 7IleHb 4ValHgb* 23.38065 170.76506 49.94282 186.67779 1.00000 None parabolic box sum >>288 348 0.91041 1.81860 4ValHgb* 7IleHb 25.40559 187.83926 179.09548 46.43701 1.00000 None parabolic box sum >>289 350 1.08921 1.35324 3AlaHb* 6IleHg1* 32.34708 248.61547 36.97795 47.03950 1.00000 None parabolic box sum >>290 351 1.34989 1.07977 6IleHg1* 3AlaHb* 39.45587 293.67464 44.34242 44.29924 1.00000 None parabolic box sum >>291 353 1.80329 1.08289 5ArgHb* 3AlaHb* 24.06693 193.72662 39.91247 75.25925 1.00000 None parabolic box sum >>292 363 1.80951 1.13271 7IleHb 7IleHg1* 28.88398 238.42245 35.22764 71.52514 1.00000 None parabolic box sum >>293 364 2.81164 1.42944 12LysHe* 12LysHgb 28.41841 179.67891 17.76706 36.67621 1.00000 None parabolic box sum >>294 365 1.80242 3.03511 5ArgHb* 5ArgHd* 25.16779 190.45543 67.07328 49.70021 1.00000 None parabolic box sum >>295 366 1.81842 0.67595 7IleHb 7IleHd1* 45.36139 370.33987 49.20736 142.34372 1.00000 None parabolic box sum >>296 367 1.91300 0.82168 15IleHb 15IleHg2* 100.05342 713.54100 101.30110 37.31311 1.00000 None parabolic box sum >>297 368 1.90965 0.73104 15IleHb 15IleHd1* 52.99512 394.93625 108.61786 101.61216 1.00000 None parabolic box sum >>298 369 7.63037 3.57810 9LysH 7IleHa 5.16181 31.10549 20.71577 33.33775 1.00000 None parabolic box sum >>299 370 7.84379 3.56396 14PheH 11IleHa 13.28644 102.40558 76.59050 214.46792 1.00000 None parabolic box sum >>300 371 8.07679 3.70846 10PheH 6IleHa 5.61075 44.13052 25.17902 55.42071 1.00000 None parabolic box sum >>301 373 8.45584 3.41027 8ArgH 4ValHa 5.14530 30.02275 21.36407 30.27323 1.00000 None parabolic box sum >>302 374 7.91855 4.64176 4ValH 2TrpHa 18.30201 122.54687 115.91098 35.16459 1.00000 None parabolic box sum >>303 375 7.88909 3.41103 7IleH 4ValHa 8.03617 50.24312 59.14067 30.70843 1.00000 None parabolic box sum >>304 376 7.87713 4.64631 5ArgH 2TrpHa 19.44676 131.52635 114.08974 33.84950 1.00000 None parabolic box sum >>305 377 8.16522 3.12157 12LysH 10PheHb* 5.79900 40.51191 100.04285 39.33262 1.00000 None parabolic box sum >>306 379 7.78491 3.55820 15IleH 11IleHa 5.83438 45.35780 118.31433 230.62482 1.00000 None parabolic box sum >>307 380 7.84250 0.74162 14PheH 11IleHd1* 9.71095 70.97353 116.99998 108.98189 1.00000 None parabolic box sum >>308 386 7.84625 1.90024 14PheH 11IleHb 9.39080 73.35190 80.34764 131.12377 1.00000 None parabolic box sum >>309 387 3.85667 1.46041 5ArgHa 8ArgHga 42.87977 349.26138 34.06320 73.33436 1.00000 None parabolic box sum >>310 388 3.68838 1.53623 6IleHa 9LysHd* 10.50380 78.85155 25.41393 46.76341 1.00000 None parabolic box sum >>311 391 1.45961 3.85635 8ArgHga 5ArgHa 31.22563 225.86690 85.90075 39.05394 1.00000 None parabolic box sum >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 12.0158 ppm . . . 4.707 . . 30509 1 >> 2 . . H 1 H . . 12.0158 ppm . . . 4.707 . . 30509 1 >> >> stop_ >> >>save_ >> ; save_