data_11017 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125. ; _BMRB_accession_number 11017 _BMRB_flat_file_name bmr11017.str _Entry_type original _Submission_date 2007-12-07 _Accession_date 2007-12-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'all alpha' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Semesi Anthony . . 4 Garcia M . . 5 Yee Adelinda A. . 6 Arrowsmith Cheryl H. . 7 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 518 "13C chemical shifts" 386 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-23 update BMRB 'added time domain data' 2008-03-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125. ; _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 Ramelot Theresa A. . 2 Cort John R. . 3 Semesi Anthony . . 4 Garcia M . . 5 Yee Adelinda . . 6 Arrowsmith Cheryl H. . 7 Kennedy Michael A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _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 'TnpE protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TnpE $entity_1 stop_ _System_molecular_weight . _System_physical_state native _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 TnpE _Molecular_mass 12666.427 _Mol_thiol_state 'all free' loop_ _Biological_function transposase_8 stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MTKNTRFSPEVRQRAVRMVL ESQGEYDSQWATICSIAPKI GCTPETLRVWVRQHERDTGG DDGGLTTAERQRLKEPEREN RELRRSNDILRLASAYFAKA EFDRLWKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LYS 4 ASN 5 THR 6 ARG 7 PHE 8 SER 9 PRO 10 GLU 11 VAL 12 ARG 13 GLN 14 ARG 15 ALA 16 VAL 17 ARG 18 MET 19 VAL 20 LEU 21 GLU 22 SER 23 GLN 24 GLY 25 GLU 26 TYR 27 ASP 28 SER 29 GLN 30 TRP 31 ALA 32 THR 33 ILE 34 CYS 35 SER 36 ILE 37 ALA 38 PRO 39 LYS 40 ILE 41 GLY 42 CYS 43 THR 44 PRO 45 GLU 46 THR 47 LEU 48 ARG 49 VAL 50 TRP 51 VAL 52 ARG 53 GLN 54 HIS 55 GLU 56 ARG 57 ASP 58 THR 59 GLY 60 GLY 61 ASP 62 ASP 63 GLY 64 GLY 65 LEU 66 THR 67 THR 68 ALA 69 GLU 70 ARG 71 GLN 72 ARG 73 LEU 74 LYS 75 GLU 76 PRO 77 GLU 78 ARG 79 GLU 80 ASN 81 ARG 82 GLU 83 LEU 84 ARG 85 ARG 86 SER 87 ASN 88 ASP 89 ILE 90 LEU 91 ARG 92 LEU 93 ALA 94 SER 95 ALA 96 TYR 97 PHE 98 ALA 99 LYS 100 ALA 101 GLU 102 PHE 103 ASP 104 ARG 105 LEU 106 TRP 107 LYS 108 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2RN7 "Nmr Solution Structure Of Tnpe Protein From Shigella Flexneri. Northeast Structural Genomics Target Sfr125" 100.00 108 100.00 100.00 8.39e-73 DBJ BAI57971 "transposase [Escherichia coli SE15]" 100.00 108 97.22 97.22 2.88e-69 DBJ BAN82908 "putative IS639 [Escherichia coli]" 55.56 72 98.33 98.33 3.03e-35 DBJ BAN82936 "transposase IS629 ORFA [Escherichia coli]" 100.00 108 97.22 97.22 2.88e-69 EMBL CAR16451 "transposase ORF A, IS629 [Escherichia coli IAI39]" 100.00 108 97.22 97.22 2.88e-69 EMBL CAR16627 "transposase ORF A, IS629 [Escherichia coli IAI39]" 100.00 108 97.22 97.22 2.88e-69 EMBL CAR18772 "transposase ORF A, IS629 [Escherichia coli IAI39]" 100.00 108 97.22 97.22 2.88e-69 EMBL CAR19494 "transposase ORF A, IS629 [Escherichia coli IAI39]" 100.00 108 97.22 97.22 2.88e-69 EMBL CAR19546 "transposase ORF A, IS629 [Escherichia coli IAI39]" 100.00 108 97.22 97.22 2.88e-69 GB AAC44574 "ORFA [Shigella flexneri]" 100.00 108 97.22 98.15 5.36e-70 GB AAD44738 "TnpE [Shigella flexneri 5a str. M90T]" 100.00 108 97.22 97.22 2.88e-69 GB AAF09023 "unknown [Shigella flexneri]" 100.00 108 97.22 97.22 2.88e-69 GB AAK18356 "IS629 orf [Shigella flexneri 5a str. M90T]" 100.00 108 98.15 98.15 8.76e-71 GB AAK18368 "IS629 orf [Shigella flexneri 5a str. M90T]" 100.00 108 97.22 98.15 5.36e-70 REF NP_085200 "IS629 orf [Shigella flexneri 5a str. M90T]" 100.00 108 98.15 98.15 8.76e-71 REF NP_085212 "IS629 orf [Shigella flexneri 5a str. M90T]" 100.00 108 97.22 98.15 5.36e-70 REF NP_085224 "IS629 orf [Shigella flexneri 5a str. M90T]" 100.00 108 97.22 97.22 1.34e-69 REF NP_085240 "IS629 orfA [Shigella flexneri 5a str. M90T]" 100.00 108 97.22 98.15 5.36e-70 REF NP_085247 "IS629 orf [Shigella flexneri 5a str. M90T]" 100.00 108 98.15 98.15 8.76e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Shigella flexneri' 623 Bacteria . Shigella flexneri tnpE 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 'recombinant technology' . Escherichia coli 'BL21 DE3 pMGK' 'p15Tv lic' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN_sample _Saveframe_category sample _Sample_type solution _Details 'slowly degrading' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' TRIS 10 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 10 mM 'natural abundance' Zn+2 10 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' benzamidine 1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_NC7_sample _Saveframe_category sample _Sample_type solution _Details 'slowly degrading' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-7% 13C; U-100% 15N]' TRIS 10 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 10 mM 'natural abundance' Zn+2 10 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' benzamidine 1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'nmrpipe linux' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.1.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.15.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details 'water refinement' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CN_sample save_ save_2D_1H-13C_HSQC_(aliph)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (aliph)' _Sample_label $CN_sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CN_sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CN_sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN_sample save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CN_sample save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $CN_sample save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CN_sample save_ save_3D_(H)CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $CN_sample save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CN_sample save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CN_sample save_ save_3D_1H-13C_NOESY_aliph_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliph' _Sample_label $CN_sample save_ save_3D_1H-13C_NOESY_arom_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY arom' _Sample_label $CN_sample save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $CN_sample save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN_sample save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC7_sample save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC7_sample save_ save_2D_1H-13C_HSQC_(arom_ct)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (arom ct)' _Sample_label $CN_sample save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliph' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY arom' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (arom ct)' _BMRB_pulse_sequence_accession_number . _Details . 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' 0.5 0.05 M pH 7.7 0.1 pH pressure 1 . atm temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliph' stop_ loop_ _Sample_label $CN_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TnpE _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 THR HA H 4.36 0.02 1 2 2 2 THR HB H 4.23 0.02 1 3 2 2 THR HG2 H 1.21 0.02 1 4 2 2 THR C C 174.3 0.2 1 5 2 2 THR CA C 61.9 0.2 1 6 2 2 THR CB C 69.9 0.2 1 7 2 2 THR CG2 C 21.7 0.2 1 8 3 3 LYS H H 8.52 0.02 1 9 3 3 LYS HA H 4.32 0.02 1 10 3 3 LYS HB2 H 1.77 0.02 2 11 3 3 LYS HB3 H 1.84 0.02 2 12 3 3 LYS HG2 H 1.40 0.02 2 13 3 3 LYS HG3 H 1.45 0.02 2 14 3 3 LYS HD2 H 1.68 0.02 2 15 3 3 LYS HD3 H 1.68 0.02 2 16 3 3 LYS HE2 H 3.00 0.02 2 17 3 3 LYS HE3 H 3.00 0.02 2 18 3 3 LYS C C 176.1 0.2 1 19 3 3 LYS CA C 56.4 0.2 1 20 3 3 LYS CB C 33.0 0.2 1 21 3 3 LYS CG C 24.6 0.2 1 22 3 3 LYS CD C 29.0 0.2 1 23 3 3 LYS CE C 41.9 0.2 1 24 3 3 LYS N N 124.1 0.2 1 25 4 4 ASN H H 8.56 0.02 1 26 4 4 ASN HA H 4.76 0.02 1 27 4 4 ASN HB2 H 2.77 0.02 2 28 4 4 ASN HB3 H 2.86 0.02 2 29 4 4 ASN HD21 H 7.64 0.02 1 30 4 4 ASN HD22 H 6.95 0.02 1 31 4 4 ASN C C 175.2 0.2 1 32 4 4 ASN CA C 53.3 0.2 1 33 4 4 ASN CB C 38.9 0.2 1 34 4 4 ASN N N 120.2 0.2 1 35 4 4 ASN ND2 N 113.1 0.2 1 36 5 5 THR H H 8.13 0.02 1 37 5 5 THR HA H 4.31 0.02 1 38 5 5 THR HB H 4.25 0.02 1 39 5 5 THR HG2 H 1.24 0.02 1 40 5 5 THR C C 173.9 0.2 1 41 5 5 THR CA C 61.8 0.2 1 42 5 5 THR CB C 69.5 0.2 1 43 5 5 THR CG2 C 21.5 0.2 1 44 5 5 THR N N 114.9 0.2 1 45 6 6 ARG H H 8.16 0.02 1 46 6 6 ARG HA H 4.30 0.02 1 47 6 6 ARG HB2 H 1.77 0.02 2 48 6 6 ARG HB3 H 1.86 0.02 2 49 6 6 ARG HG2 H 1.62 0.02 2 50 6 6 ARG HG3 H 1.62 0.02 2 51 6 6 ARG HD2 H 3.20 0.02 2 52 6 6 ARG HD3 H 3.20 0.02 2 53 6 6 ARG C C 176.3 0.2 1 54 6 6 ARG CA C 56.3 0.2 1 55 6 6 ARG CB C 30.7 0.2 1 56 6 6 ARG CG C 27.0 0.2 1 57 6 6 ARG CD C 43.2 0.2 1 58 6 6 ARG N N 123.6 0.2 1 59 7 7 PHE H H 8.46 0.02 1 60 7 7 PHE HA H 4.76 0.02 1 61 7 7 PHE HB2 H 2.77 0.02 2 62 7 7 PHE HB3 H 2.93 0.02 2 63 7 7 PHE HD1 H 7.47 0.02 3 64 7 7 PHE HD2 H 7.47 0.02 3 65 7 7 PHE HE1 H 7.44 0.02 3 66 7 7 PHE HE2 H 7.44 0.02 3 67 7 7 PHE HZ H 7.22 0.02 1 68 7 7 PHE C C 175.0 0.2 1 69 7 7 PHE CA C 56.7 0.2 1 70 7 7 PHE CB C 40.3 0.2 1 71 7 7 PHE CD1 C 132.3 0.02 3 72 7 7 PHE CD2 C 132.3 0.02 3 73 7 7 PHE CE1 C 131.5 0.02 3 74 7 7 PHE CE2 C 131.5 0.02 3 75 7 7 PHE CZ C 129.7 0.2 1 76 7 7 PHE N N 121.5 0.2 1 77 8 8 SER H H 8.52 0.02 1 78 8 8 SER HA H 4.60 0.02 1 79 8 8 SER HB2 H 4.03 0.02 2 80 8 8 SER HB3 H 4.39 0.02 2 81 8 8 SER CA C 56.7 0.2 1 82 8 8 SER CB C 62.6 0.2 1 83 8 8 SER N N 121.5 0.2 1 84 9 9 PRO HA H 3.92 0.02 1 85 9 9 PRO HB2 H 1.89 0.02 2 86 9 9 PRO HB3 H 2.31 0.02 2 87 9 9 PRO HG2 H 2.00 0.02 2 88 9 9 PRO HG3 H 2.20 0.02 2 89 9 9 PRO HD2 H 3.89 0.02 2 90 9 9 PRO HD3 H 3.89 0.02 2 91 9 9 PRO C C 178.5 0.2 1 92 9 9 PRO CA C 65.8 0.2 1 93 9 9 PRO CB C 31.5 0.2 1 94 9 9 PRO CG C 27.9 0.2 1 95 9 9 PRO CD C 50.2 0.2 1 96 10 10 GLU H H 8.61 0.02 1 97 10 10 GLU HA H 3.99 0.02 1 98 10 10 GLU HB2 H 1.93 0.02 2 99 10 10 GLU HB3 H 2.05 0.02 2 100 10 10 GLU HG2 H 2.29 0.02 2 101 10 10 GLU HG3 H 2.36 0.02 2 102 10 10 GLU C C 179.1 0.2 1 103 10 10 GLU CA C 60.0 0.2 1 104 10 10 GLU CB C 28.8 0.2 1 105 10 10 GLU CG C 36.6 0.2 1 106 10 10 GLU N N 116.6 0.2 1 107 11 11 VAL H H 7.51 0.02 1 108 11 11 VAL HA H 3.61 0.02 1 109 11 11 VAL HB H 2.24 0.02 1 110 11 11 VAL HG1 H 1.12 0.02 1 111 11 11 VAL HG2 H 1.18 0.02 1 112 11 11 VAL C C 177.7 0.2 1 113 11 11 VAL CA C 66.4 0.2 1 114 11 11 VAL CB C 31.6 0.2 1 115 11 11 VAL CG1 C 21.5 0.02 1 116 11 11 VAL CG2 C 23.4 0.02 1 117 11 11 VAL N N 122.7 0.2 1 118 12 12 ARG H H 7.80 0.02 1 119 12 12 ARG HA H 3.44 0.02 1 120 12 12 ARG HB2 H 0.82 0.02 2 121 12 12 ARG HB3 H 1.22 0.02 2 122 12 12 ARG HG2 H 0.82 0.02 2 123 12 12 ARG HG3 H -0.91 0.02 2 124 12 12 ARG HD2 H 1.82 0.02 2 125 12 12 ARG HD3 H 2.17 0.02 2 126 12 12 ARG HE H 6.50 0.02 1 127 12 12 ARG C C 178.0 0.2 1 128 12 12 ARG CA C 59.3 0.2 1 129 12 12 ARG CB C 29.6 0.2 1 130 12 12 ARG CG C 25.8 0.2 1 131 12 12 ARG CD C 43.2 0.2 1 132 12 12 ARG N N 118.7 0.2 1 133 12 12 ARG NE N 83.8 0.2 1 134 13 13 GLN H H 8.05 0.02 1 135 13 13 GLN HA H 3.86 0.02 1 136 13 13 GLN HB2 H 2.04 0.02 2 137 13 13 GLN HB3 H 2.04 0.02 2 138 13 13 GLN HG2 H 2.35 0.02 2 139 13 13 GLN HG3 H 2.45 0.02 2 140 13 13 GLN HE21 H 7.40 0.02 2 141 13 13 GLN HE22 H 6.84 0.02 2 142 13 13 GLN C C 178.8 0.2 1 143 13 13 GLN CA C 58.6 0.2 1 144 13 13 GLN CB C 28.3 0.2 1 145 13 13 GLN CG C 33.9 0.2 1 146 13 13 GLN N N 116.1 0.2 1 147 13 13 GLN NE2 N 111.3 0.2 1 148 14 14 ARG H H 7.75 0.02 1 149 14 14 ARG HA H 3.97 0.02 1 150 14 14 ARG HB2 H 1.94 0.02 2 151 14 14 ARG HB3 H 1.94 0.02 2 152 14 14 ARG HG2 H 1.59 0.02 2 153 14 14 ARG HG3 H 1.73 0.02 2 154 14 14 ARG HD2 H 3.21 0.02 2 155 14 14 ARG HD3 H 3.21 0.02 2 156 14 14 ARG C C 177.9 0.2 1 157 14 14 ARG CA C 59.1 0.2 1 158 14 14 ARG CB C 30.0 0.2 1 159 14 14 ARG CG C 27.5 0.2 1 160 14 14 ARG CD C 43.4 0.2 1 161 14 14 ARG N N 120.4 0.2 1 162 15 15 ALA H H 8.50 0.02 1 163 15 15 ALA HA H 4.04 0.02 1 164 15 15 ALA HB H 1.73 0.02 1 165 15 15 ALA C C 178.8 0.2 1 166 15 15 ALA CA C 55.3 0.2 1 167 15 15 ALA CB C 19.7 0.2 1 168 15 15 ALA N N 122.2 0.2 1 169 16 16 VAL H H 8.23 0.02 1 170 16 16 VAL HA H 3.36 0.02 1 171 16 16 VAL HB H 1.98 0.02 1 172 16 16 VAL HG1 H 0.62 0.02 1 173 16 16 VAL HG2 H 1.07 0.02 1 174 16 16 VAL C C 177.7 0.2 1 175 16 16 VAL CA C 67.1 0.2 1 176 16 16 VAL CB C 31.6 0.2 1 177 16 16 VAL CG1 C 21.4 0.02 1 178 16 16 VAL CG2 C 23.7 0.02 1 179 16 16 VAL N N 116.5 0.2 1 180 17 17 ARG H H 7.90 0.02 1 181 17 17 ARG HA H 3.83 0.02 1 182 17 17 ARG HB2 H 1.88 0.02 2 183 17 17 ARG HB3 H 1.93 0.02 2 184 17 17 ARG HG2 H 1.55 0.02 2 185 17 17 ARG HG3 H 1.71 0.02 2 186 17 17 ARG HD2 H 3.18 0.02 2 187 17 17 ARG HD3 H 3.18 0.02 2 188 17 17 ARG C C 178.0 0.2 1 189 17 17 ARG CA C 59.7 0.2 1 190 17 17 ARG CB C 29.2 0.2 1 191 17 17 ARG CG C 27.0 0.2 1 192 17 17 ARG CD C 43.3 0.2 1 193 17 17 ARG N N 119.0 0.2 1 194 18 18 MET H H 8.21 0.02 1 195 18 18 MET HA H 4.09 0.02 1 196 18 18 MET HB2 H 2.08 0.02 2 197 18 18 MET HB3 H 2.35 0.02 2 198 18 18 MET HG2 H 2.49 0.02 2 199 18 18 MET HG3 H 2.81 0.02 2 200 18 18 MET HE H 2.05 0.02 1 201 18 18 MET C C 179.4 0.2 1 202 18 18 MET CA C 59.5 0.2 1 203 18 18 MET CB C 33.6 0.2 1 204 18 18 MET CG C 32.4 0.2 1 205 18 18 MET CE C 16.8 0.2 1 206 18 18 MET N N 117.3 0.2 1 207 19 19 VAL H H 7.79 0.02 1 208 19 19 VAL HA H 3.39 0.02 1 209 19 19 VAL HB H 2.42 0.02 1 210 19 19 VAL HG1 H 0.84 0.02 1 211 19 19 VAL HG2 H 0.92 0.02 1 212 19 19 VAL C C 177.2 0.2 1 213 19 19 VAL CA C 66.1 0.2 1 214 19 19 VAL CB C 31.6 0.2 1 215 19 19 VAL CG1 C 21.0 0.02 1 216 19 19 VAL CG2 C 24.0 0.02 1 217 19 19 VAL N N 119.9 0.2 1 218 20 20 LEU H H 8.28 0.02 1 219 20 20 LEU HA H 4.07 0.02 1 220 20 20 LEU HB2 H 1.55 0.02 2 221 20 20 LEU HB3 H 1.86 0.02 2 222 20 20 LEU HG H 1.88 0.02 1 223 20 20 LEU HD1 H 0.77 0.02 1 224 20 20 LEU HD2 H 0.86 0.02 1 225 20 20 LEU C C 180.6 0.2 1 226 20 20 LEU CA C 57.9 0.2 1 227 20 20 LEU CB C 40.8 0.2 1 228 20 20 LEU CG C 26.9 0.2 1 229 20 20 LEU CD1 C 25.5 0.02 1 230 20 20 LEU CD2 C 22.0 0.02 1 231 20 20 LEU N N 118.4 0.2 1 232 21 21 GLU H H 8.69 0.02 1 233 21 21 GLU HA H 4.23 0.02 1 234 21 21 GLU HB2 H 2.09 0.02 2 235 21 21 GLU HB3 H 2.09 0.02 2 236 21 21 GLU HG2 H 2.35 0.02 2 237 21 21 GLU HG3 H 2.49 0.02 2 238 21 21 GLU C C 178.2 0.2 1 239 21 21 GLU CA C 57.9 0.2 1 240 21 21 GLU CB C 29.7 0.2 1 241 21 21 GLU CG C 36.7 0.2 1 242 21 21 GLU N N 115.9 0.2 1 243 22 22 SER H H 7.58 0.02 1 244 22 22 SER HA H 4.79 0.02 1 245 22 22 SER HB2 H 3.93 0.02 2 246 22 22 SER HB3 H 4.11 0.02 2 247 22 22 SER C C 175.2 0.2 1 248 22 22 SER CA C 59.5 0.2 1 249 22 22 SER CB C 64.5 0.2 1 250 22 22 SER N N 113.0 0.2 1 251 23 23 GLN H H 7.78 0.02 1 252 23 23 GLN HA H 4.80 0.02 1 253 23 23 GLN HB2 H 2.14 0.02 2 254 23 23 GLN HB3 H 2.21 0.02 2 255 23 23 GLN HG2 H 2.37 0.02 2 256 23 23 GLN HG3 H 2.58 0.02 2 257 23 23 GLN HE21 H 7.46 0.02 1 258 23 23 GLN HE22 H 6.93 0.02 1 259 23 23 GLN C C 177.1 0.2 1 260 23 23 GLN CA C 57.8 0.2 1 261 23 23 GLN CB C 28.1 0.2 1 262 23 23 GLN CG C 32.6 0.2 1 263 23 23 GLN N N 119.9 0.2 1 264 23 23 GLN NE2 N 110.4 0.2 1 265 24 24 GLY H H 8.68 0.02 1 266 24 24 GLY HA2 H 3.86 0.02 2 267 24 24 GLY HA3 H 4.11 0.02 2 268 24 24 GLY C C 175.1 0.2 1 269 24 24 GLY CA C 45.9 0.2 1 270 24 24 GLY N N 108.5 0.2 1 271 25 25 GLU H H 8.11 0.02 1 272 25 25 GLU HA H 4.21 0.02 1 273 25 25 GLU HB2 H 1.92 0.02 2 274 25 25 GLU HB3 H 1.92 0.02 2 275 25 25 GLU HG2 H 2.13 0.02 2 276 25 25 GLU HG3 H 2.19 0.02 2 277 25 25 GLU C C 175.4 0.2 1 278 25 25 GLU CA C 56.1 0.2 1 279 25 25 GLU CB C 29.7 0.2 1 280 25 25 GLU CG C 36.2 0.2 1 281 25 25 GLU N N 118.2 0.2 1 282 26 26 TYR H H 7.69 0.02 1 283 26 26 TYR HA H 4.69 0.02 1 284 26 26 TYR HB2 H 2.98 0.02 2 285 26 26 TYR HB3 H 3.09 0.02 2 286 26 26 TYR HD1 H 7.19 0.02 3 287 26 26 TYR HD2 H 7.19 0.02 3 288 26 26 TYR HE1 H 6.74 0.02 3 289 26 26 TYR HE2 H 6.74 0.02 3 290 26 26 TYR C C 175.8 0.2 1 291 26 26 TYR CA C 57.0 0.2 1 292 26 26 TYR CB C 42.2 0.2 1 293 26 26 TYR CD1 C 134.2 0.02 3 294 26 26 TYR CD2 C 134.2 0.02 3 295 26 26 TYR CE1 C 117.7 0.02 3 296 26 26 TYR CE2 C 117.7 0.02 3 297 26 26 TYR N N 117.7 0.2 1 298 27 27 ASP H H 8.85 0.02 1 299 27 27 ASP HA H 4.52 0.02 1 300 27 27 ASP HB2 H 2.74 0.02 2 301 27 27 ASP HB3 H 2.74 0.02 2 302 27 27 ASP C C 175.9 0.2 1 303 27 27 ASP CA C 55.4 0.2 1 304 27 27 ASP CB C 41.2 0.2 1 305 27 27 ASP N N 117.5 0.2 1 306 28 28 SER H H 7.55 0.02 1 307 28 28 SER HA H 4.74 0.02 1 308 28 28 SER HB2 H 4.18 0.02 2 309 28 28 SER HB3 H 4.31 0.02 2 310 28 28 SER CA C 57.2 0.2 1 311 28 28 SER CB C 65.8 0.2 1 312 28 28 SER N N 109.0 0.2 1 313 29 29 GLN HA H 3.95 0.02 1 314 29 29 GLN HB2 H 2.23 0.02 2 315 29 29 GLN HB3 H 2.23 0.02 2 316 29 29 GLN HG2 H 2.08 0.02 2 317 29 29 GLN HG3 H 2.35 0.02 2 318 29 29 GLN HE21 H 7.97 0.02 1 319 29 29 GLN HE22 H 7.22 0.02 1 320 29 29 GLN C C 178.1 0.2 1 321 29 29 GLN CA C 60.2 0.2 1 322 29 29 GLN CB C 29.9 0.2 1 323 29 29 GLN CG C 35.6 0.2 1 324 29 29 GLN NE2 N 113.2 0.2 1 325 30 30 TRP H H 9.01 0.02 1 326 30 30 TRP HA H 4.72 0.02 1 327 30 30 TRP HB2 H 3.09 0.02 2 328 30 30 TRP HB3 H 3.52 0.02 2 329 30 30 TRP HD1 H 7.10 0.02 1 330 30 30 TRP HE1 H 10.05 0.02 1 331 30 30 TRP HE3 H 7.40 0.02 1 332 30 30 TRP HZ2 H 7.32 0.02 1 333 30 30 TRP HZ3 H 6.65 0.02 1 334 30 30 TRP HH2 H 6.76 0.02 1 335 30 30 TRP C C 177.1 0.2 1 336 30 30 TRP CA C 59.3 0.2 1 337 30 30 TRP CB C 30.0 0.2 1 338 30 30 TRP CD1 C 127.0 0.2 1 339 30 30 TRP CE3 C 120.8 0.2 1 340 30 30 TRP CZ2 C 114.8 0.2 1 341 30 30 TRP CZ3 C 121.3 0.2 1 342 30 30 TRP CH2 C 124.2 0.2 1 343 30 30 TRP N N 121.4 0.2 1 344 30 30 TRP NE1 N 129.3 0.2 1 345 31 31 ALA H H 8.36 0.02 1 346 31 31 ALA HA H 3.79 0.02 1 347 31 31 ALA HB H 1.59 0.02 1 348 31 31 ALA C C 180.3 0.2 1 349 31 31 ALA CA C 55.3 0.2 1 350 31 31 ALA CB C 18.2 0.2 1 351 31 31 ALA N N 121.6 0.2 1 352 32 32 THR H H 7.42 0.02 1 353 32 32 THR HA H 2.62 0.02 1 354 32 32 THR HB H 4.40 0.02 1 355 32 32 THR HG2 H 1.11 0.02 1 356 32 32 THR C C 176.7 0.2 1 357 32 32 THR CA C 66.2 0.2 1 358 32 32 THR CB C 67.8 0.2 1 359 32 32 THR CG2 C 22.2 0.2 1 360 32 32 THR N N 115.7 0.2 1 361 33 33 ILE H H 8.49 0.02 1 362 33 33 ILE HA H 3.18 0.02 1 363 33 33 ILE HB H 1.96 0.02 1 364 33 33 ILE HG12 H 0.71 0.02 2 365 33 33 ILE HG13 H 1.84 0.02 2 366 33 33 ILE HG2 H 0.70 0.02 1 367 33 33 ILE HD1 H 0.94 0.02 1 368 33 33 ILE C C 177.3 0.2 1 369 33 33 ILE CA C 65.9 0.2 1 370 33 33 ILE CB C 37.7 0.2 1 371 33 33 ILE CG1 C 31.8 0.2 1 372 33 33 ILE CG2 C 18.5 0.2 1 373 33 33 ILE CD1 C 13.9 0.2 1 374 33 33 ILE N N 124.1 0.2 1 375 34 34 CYS H H 8.06 0.02 1 376 34 34 CYS HA H 3.61 0.02 1 377 34 34 CYS HB2 H 2.34 0.02 2 378 34 34 CYS HB3 H 2.47 0.02 2 379 34 34 CYS C C 175.8 0.2 1 380 34 34 CYS CA C 63.8 0.2 1 381 34 34 CYS CB C 26.4 0.2 1 382 34 34 CYS N N 115.9 0.2 1 383 35 35 SER H H 7.15 0.02 1 384 35 35 SER HA H 4.26 0.02 1 385 35 35 SER HB2 H 3.76 0.02 2 386 35 35 SER HB3 H 3.76 0.02 2 387 35 35 SER C C 175.5 0.2 1 388 35 35 SER CA C 60.2 0.2 1 389 35 35 SER CB C 63.6 0.2 1 390 35 35 SER N N 113.6 0.2 1 391 36 36 ILE H H 7.65 0.02 1 392 36 36 ILE HA H 3.85 0.02 1 393 36 36 ILE HB H 1.52 0.02 1 394 36 36 ILE HG12 H 1.22 0.02 2 395 36 36 ILE HG13 H 1.43 0.02 2 396 36 36 ILE HG2 H 0.83 0.02 1 397 36 36 ILE HD1 H 0.66 0.02 1 398 36 36 ILE C C 176.9 0.2 1 399 36 36 ILE CA C 61.7 0.2 1 400 36 36 ILE CB C 37.7 0.2 1 401 36 36 ILE CG1 C 28.6 0.2 1 402 36 36 ILE CG2 C 18.4 0.2 1 403 36 36 ILE CD1 C 11.7 0.2 1 404 36 36 ILE N N 120.7 0.2 1 405 37 37 ALA H H 8.20 0.02 1 406 37 37 ALA HA H 3.86 0.02 1 407 37 37 ALA HB H 1.16 0.02 1 408 37 37 ALA CA C 57.4 0.2 1 409 37 37 ALA CB C 14.9 0.2 1 410 37 37 ALA N N 122.2 0.2 1 411 38 38 PRO HA H 4.47 0.02 1 412 38 38 PRO HB2 H 1.77 0.02 2 413 38 38 PRO HB3 H 2.34 0.02 2 414 38 38 PRO HG2 H 1.98 0.02 2 415 38 38 PRO HG3 H 1.98 0.02 2 416 38 38 PRO HD2 H 3.38 0.02 2 417 38 38 PRO HD3 H 3.41 0.02 2 418 38 38 PRO C C 178.8 0.2 1 419 38 38 PRO CA C 65.6 0.2 1 420 38 38 PRO CB C 31.0 0.2 1 421 38 38 PRO CG C 27.8 0.2 1 422 38 38 PRO CD C 50.7 0.2 1 423 39 39 LYS H H 7.68 0.02 1 424 39 39 LYS HA H 4.15 0.02 1 425 39 39 LYS HB2 H 1.97 0.02 2 426 39 39 LYS HB3 H 2.06 0.02 2 427 39 39 LYS HG2 H 1.48 0.02 2 428 39 39 LYS HG3 H 1.59 0.02 2 429 39 39 LYS HD2 H 1.64 0.02 2 430 39 39 LYS HD3 H 1.64 0.02 2 431 39 39 LYS HE2 H 3.00 0.02 2 432 39 39 LYS HE3 H 3.00 0.02 2 433 39 39 LYS C C 177.8 0.2 1 434 39 39 LYS CA C 58.0 0.2 1 435 39 39 LYS CB C 31.8 0.2 1 436 39 39 LYS CG C 25.3 0.2 1 437 39 39 LYS CD C 29.2 0.2 1 438 39 39 LYS CE C 42.0 0.2 1 439 39 39 LYS N N 115.5 0.2 1 440 40 40 ILE H H 7.54 0.02 1 441 40 40 ILE HA H 4.13 0.02 1 442 40 40 ILE HB H 2.35 0.02 1 443 40 40 ILE HG12 H 1.22 0.02 2 444 40 40 ILE HG13 H 1.74 0.02 2 445 40 40 ILE HG2 H 0.88 0.02 1 446 40 40 ILE HD1 H 0.76 0.02 1 447 40 40 ILE C C 176.5 0.2 1 448 40 40 ILE CA C 59.6 0.2 1 449 40 40 ILE CB C 37.3 0.2 1 450 40 40 ILE CG1 C 26.9 0.2 1 451 40 40 ILE CG2 C 17.7 0.2 1 452 40 40 ILE CD1 C 9.4 0.2 1 453 40 40 ILE N N 117.5 0.2 1 454 41 41 GLY H H 8.43 0.02 1 455 41 41 GLY HA2 H 4.55 0.02 2 456 41 41 GLY HA3 H 3.79 0.02 2 457 41 41 GLY C C 173.9 0.2 1 458 41 41 GLY CA C 44.9 0.2 1 459 41 41 GLY N N 105.1 0.2 1 460 42 42 CYS H H 7.36 0.02 1 461 42 42 CYS HA H 5.22 0.02 1 462 42 42 CYS HB2 H 1.83 0.02 2 463 42 42 CYS HB3 H 2.85 0.02 2 464 42 42 CYS C C 173.1 0.2 1 465 42 42 CYS CA C 53.3 0.2 1 466 42 42 CYS CB C 31.7 0.2 1 467 42 42 CYS N N 115.4 0.2 1 468 43 43 THR H H 8.55 0.02 1 469 43 43 THR HA H 4.56 0.02 1 470 43 43 THR HB H 4.80 0.02 1 471 43 43 THR HG2 H 1.42 0.02 1 472 43 43 THR CA C 59.8 0.2 1 473 43 43 THR CB C 68.5 0.2 1 474 43 43 THR CG2 C 22.3 0.2 1 475 43 43 THR N N 111.5 0.2 1 476 44 44 PRO HA H 3.68 0.02 1 477 44 44 PRO HB2 H 1.65 0.02 2 478 44 44 PRO HB3 H 1.76 0.02 2 479 44 44 PRO HG2 H 1.81 0.02 2 480 44 44 PRO HG3 H 2.20 0.02 2 481 44 44 PRO HD2 H 3.64 0.02 2 482 44 44 PRO HD3 H 3.98 0.02 2 483 44 44 PRO C C 177.3 0.2 1 484 44 44 PRO CA C 65.2 0.2 1 485 44 44 PRO CB C 32.4 0.2 1 486 44 44 PRO CG C 28.0 0.2 1 487 44 44 PRO CD C 50.0 0.2 1 488 45 45 GLU H H 8.90 0.02 1 489 45 45 GLU HA H 3.99 0.02 1 490 45 45 GLU HB2 H 1.92 0.02 2 491 45 45 GLU HB3 H 2.12 0.02 2 492 45 45 GLU HG2 H 2.27 0.02 2 493 45 45 GLU HG3 H 2.58 0.02 2 494 45 45 GLU C C 179.0 0.2 1 495 45 45 GLU CA C 61.3 0.2 1 496 45 45 GLU CB C 28.2 0.2 1 497 45 45 GLU CG C 37.3 0.2 1 498 45 45 GLU N N 117.1 0.2 1 499 46 46 THR H H 7.68 0.02 1 500 46 46 THR HA H 3.56 0.02 1 501 46 46 THR HB H 3.81 0.02 1 502 46 46 THR HG2 H 0.54 0.02 1 503 46 46 THR C C 173.8 0.2 1 504 46 46 THR CA C 66.3 0.2 1 505 46 46 THR CB C 68.0 0.2 1 506 46 46 THR CG2 C 21.4 0.2 1 507 46 46 THR N N 118.8 0.2 1 508 47 47 LEU H H 7.04 0.02 1 509 47 47 LEU HA H 3.17 0.02 1 510 47 47 LEU HB2 H 0.84 0.02 2 511 47 47 LEU HB3 H 1.63 0.02 2 512 47 47 LEU HG H 1.33 0.02 1 513 47 47 LEU HD1 H 0.99 0.02 1 514 47 47 LEU HD2 H 0.66 0.02 1 515 47 47 LEU C C 177.5 0.2 1 516 47 47 LEU CA C 56.8 0.2 1 517 47 47 LEU CB C 40.5 0.2 1 518 47 47 LEU CG C 26.8 0.2 1 519 47 47 LEU CD1 C 25.0 0.02 1 520 47 47 LEU CD2 C 26.6 0.02 1 521 47 47 LEU N N 120.6 0.2 1 522 48 48 ARG H H 8.43 0.02 1 523 48 48 ARG HA H 3.88 0.02 1 524 48 48 ARG HB2 H 1.98 0.02 2 525 48 48 ARG HB3 H 2.35 0.02 2 526 48 48 ARG HG2 H 1.65 0.02 2 527 48 48 ARG HG3 H 1.73 0.02 2 528 48 48 ARG HD2 H 3.11 0.02 2 529 48 48 ARG HD3 H 3.22 0.02 2 530 48 48 ARG C C 177.4 0.2 1 531 48 48 ARG CA C 60.2 0.2 1 532 48 48 ARG CB C 30.5 0.2 1 533 48 48 ARG CG C 26.2 0.2 1 534 48 48 ARG CD C 44.3 0.2 1 535 48 48 ARG N N 118.2 0.2 1 536 49 49 VAL H H 7.40 0.02 1 537 49 49 VAL HA H 3.63 0.02 1 538 49 49 VAL HB H 2.50 0.02 1 539 49 49 VAL HG1 H 1.09 0.02 1 540 49 49 VAL HG2 H 1.13 0.02 1 541 49 49 VAL C C 178.9 0.2 1 542 49 49 VAL CA C 67.2 0.2 1 543 49 49 VAL CB C 30.7 0.2 1 544 49 49 VAL CG1 C 21.3 0.02 1 545 49 49 VAL CG2 C 22.9 0.02 1 546 49 49 VAL N N 120.3 0.2 1 547 50 50 TRP H H 7.85 0.02 1 548 50 50 TRP HA H 4.74 0.02 1 549 50 50 TRP HB2 H 3.10 0.02 2 550 50 50 TRP HB3 H 3.57 0.02 2 551 50 50 TRP HD1 H 6.94 0.02 1 552 50 50 TRP HE1 H 10.10 0.02 1 553 50 50 TRP HE3 H 7.30 0.02 1 554 50 50 TRP HZ2 H 7.08 0.02 1 555 50 50 TRP HZ3 H 6.45 0.02 1 556 50 50 TRP HH2 H 5.87 0.02 1 557 50 50 TRP C C 180.4 0.2 1 558 50 50 TRP CA C 57.8 0.2 1 559 50 50 TRP CB C 28.7 0.2 1 560 50 50 TRP CD1 C 124.3 0.2 1 561 50 50 TRP CE3 C 120.0 0.2 1 562 50 50 TRP CZ2 C 114.7 0.2 1 563 50 50 TRP CZ3 C 120.8 0.2 1 564 50 50 TRP CH2 C 123.4 0.2 1 565 50 50 TRP N N 120.3 0.2 1 566 50 50 TRP NE1 N 129.1 0.2 1 567 51 51 VAL H H 8.82 0.02 1 568 51 51 VAL HA H 3.69 0.02 1 569 51 51 VAL HB H 2.29 0.02 1 570 51 51 VAL HG1 H 0.97 0.02 1 571 51 51 VAL HG2 H 1.09 0.02 1 572 51 51 VAL C C 177.7 0.2 1 573 51 51 VAL CA C 66.8 0.2 1 574 51 51 VAL CB C 32.0 0.2 1 575 51 51 VAL CG1 C 21.5 0.02 1 576 51 51 VAL CG2 C 23.7 0.02 1 577 51 51 VAL N N 121.3 0.2 1 578 52 52 ARG H H 8.74 0.02 1 579 52 52 ARG HA H 4.26 0.02 1 580 52 52 ARG HB2 H 1.94 0.02 2 581 52 52 ARG HB3 H 2.06 0.02 2 582 52 52 ARG HG2 H 1.78 0.02 2 583 52 52 ARG HG3 H 1.83 0.02 2 584 52 52 ARG HD2 H 3.21 0.02 2 585 52 52 ARG HD3 H 3.21 0.02 2 586 52 52 ARG C C 179.5 0.2 1 587 52 52 ARG CA C 58.9 0.2 1 588 52 52 ARG CB C 29.9 0.2 1 589 52 52 ARG CG C 27.5 0.2 1 590 52 52 ARG CD C 43.3 0.2 1 591 52 52 ARG N N 120.2 0.2 1 592 53 53 GLN H H 8.54 0.02 1 593 53 53 GLN HA H 4.05 0.02 1 594 53 53 GLN HB2 H 2.20 0.02 2 595 53 53 GLN HB3 H 2.37 0.02 2 596 53 53 GLN HG2 H 2.47 0.02 2 597 53 53 GLN HG3 H 2.65 0.02 2 598 53 53 GLN HE21 H 7.73 0.02 1 599 53 53 GLN HE22 H 6.87 0.02 1 600 53 53 GLN C C 177.6 0.2 1 601 53 53 GLN CA C 58.7 0.2 1 602 53 53 GLN CB C 28.1 0.2 1 603 53 53 GLN CG C 33.9 0.2 1 604 53 53 GLN N N 119.1 0.2 1 605 53 53 GLN NE2 N 113.3 0.2 1 606 54 54 HIS H H 8.01 0.02 1 607 54 54 HIS HA H 4.41 0.02 1 608 54 54 HIS HB2 H 3.23 0.02 2 609 54 54 HIS HB3 H 3.51 0.02 2 610 54 54 HIS C C 177.8 0.2 1 611 54 54 HIS CA C 59.7 0.2 1 612 54 54 HIS CB C 30.6 0.2 1 613 54 54 HIS N N 119.3 0.2 1 614 55 55 GLU H H 8.46 0.02 1 615 55 55 GLU HA H 3.94 0.02 1 616 55 55 GLU HB2 H 2.06 0.02 2 617 55 55 GLU HB3 H 2.30 0.02 2 618 55 55 GLU HG2 H 2.27 0.02 2 619 55 55 GLU HG3 H 2.58 0.02 2 620 55 55 GLU C C 178.4 0.2 1 621 55 55 GLU CA C 58.8 0.2 1 622 55 55 GLU CB C 29.8 0.2 1 623 55 55 GLU CG C 36.7 0.2 1 624 55 55 GLU N N 119.7 0.2 1 625 56 56 ARG H H 7.99 0.02 1 626 56 56 ARG HA H 4.16 0.02 1 627 56 56 ARG HB2 H 1.97 0.02 2 628 56 56 ARG HB3 H 1.97 0.02 2 629 56 56 ARG HG2 H 1.65 0.02 2 630 56 56 ARG HG3 H 1.80 0.02 2 631 56 56 ARG HD2 H 3.21 0.02 2 632 56 56 ARG HD3 H 3.21 0.02 2 633 56 56 ARG C C 177.8 0.2 1 634 56 56 ARG CA C 58.1 0.2 1 635 56 56 ARG CB C 30.1 0.2 1 636 56 56 ARG CG C 27.0 0.2 1 637 56 56 ARG CD C 43.5 0.2 1 638 56 56 ARG N N 119.2 0.2 1 639 57 57 ASP H H 8.30 0.02 1 640 57 57 ASP HA H 4.55 0.02 1 641 57 57 ASP HB2 H 2.74 0.02 2 642 57 57 ASP HB3 H 2.74 0.02 2 643 57 57 ASP C C 177.4 0.2 1 644 57 57 ASP CA C 55.8 0.2 1 645 57 57 ASP CB C 40.8 0.2 1 646 57 57 ASP N N 120.0 0.2 1 647 58 58 THR H H 7.89 0.02 1 648 58 58 THR HA H 4.31 0.02 1 649 58 58 THR HB H 4.24 0.02 1 650 58 58 THR HG2 H 1.06 0.02 1 651 58 58 THR C C 175.5 0.2 1 652 58 58 THR CA C 62.2 0.2 1 653 58 58 THR CB C 69.8 0.2 1 654 58 58 THR CG2 C 21.2 0.2 1 655 58 58 THR N N 111.3 0.2 1 656 59 59 GLY H H 8.07 0.02 1 657 59 59 GLY HA2 H 4.01 0.02 2 658 59 59 GLY HA3 H 4.01 0.02 2 659 59 59 GLY C C 174.7 0.2 1 660 59 59 GLY CA C 45.6 0.2 1 661 59 59 GLY N N 110.6 0.2 1 662 60 60 GLY H H 8.26 0.02 1 663 60 60 GLY HA2 H 3.99 0.02 2 664 60 60 GLY HA3 H 3.99 0.02 2 665 60 60 GLY C C 173.9 0.2 1 666 60 60 GLY CA C 45.1 0.2 1 667 60 60 GLY N N 108.7 0.2 1 668 61 61 ASP H H 8.32 0.02 1 669 61 61 ASP HA H 4.65 0.02 1 670 61 61 ASP HB2 H 2.65 0.02 2 671 61 61 ASP HB3 H 2.70 0.02 2 672 61 61 ASP C C 176.2 0.2 1 673 61 61 ASP CA C 54.2 0.2 1 674 61 61 ASP CB C 41.3 0.2 1 675 61 61 ASP N N 120.5 0.2 1 676 62 62 ASP H H 8.40 0.02 1 677 62 62 ASP HA H 4.60 0.02 1 678 62 62 ASP HB2 H 2.73 0.02 2 679 62 62 ASP HB3 H 2.73 0.02 2 680 62 62 ASP C C 177.1 0.2 1 681 62 62 ASP CA C 54.2 0.2 1 682 62 62 ASP CB C 41.1 0.2 1 683 62 62 ASP N N 121.1 0.2 1 684 63 63 GLY H H 8.50 0.02 1 685 63 63 GLY HA2 H 3.95 0.02 2 686 63 63 GLY HA3 H 3.95 0.02 2 687 63 63 GLY C C 175.0 0.2 1 688 63 63 GLY CA C 45.7 0.2 1 689 63 63 GLY N N 109.4 0.2 1 690 64 64 GLY H H 8.36 0.02 1 691 64 64 GLY HA2 H 3.95 0.02 2 692 64 64 GLY HA3 H 3.95 0.02 2 693 64 64 GLY C C 174.3 0.2 1 694 64 64 GLY CA C 45.3 0.2 1 695 64 64 GLY N N 108.7 0.2 1 696 65 65 LEU H H 8.02 0.02 1 697 65 65 LEU HA H 4.46 0.02 1 698 65 65 LEU HB2 H 1.59 0.02 2 699 65 65 LEU HB3 H 1.66 0.02 2 700 65 65 LEU HG H 1.65 0.02 1 701 65 65 LEU HD1 H 0.93 0.02 1 702 65 65 LEU HD2 H 0.87 0.02 1 703 65 65 LEU C C 178.0 0.2 1 704 65 65 LEU CA C 55.2 0.2 1 705 65 65 LEU CB C 42.7 0.2 1 706 65 65 LEU CG C 27.0 0.2 1 707 65 65 LEU CD1 C 25.0 0.02 1 708 65 65 LEU CD2 C 23.2 0.02 1 709 65 65 LEU N N 121.3 0.2 1 710 66 66 THR H H 8.47 0.02 1 711 66 66 THR HA H 4.44 0.02 1 712 66 66 THR HB H 4.45 0.02 1 713 66 66 THR HG2 H 1.25 0.02 1 714 66 66 THR C C 175.2 0.2 1 715 66 66 THR CA C 61.6 0.2 1 716 66 66 THR CB C 70.2 0.2 1 717 66 66 THR CG2 C 21.5 0.2 1 718 66 66 THR N N 114.3 0.2 1 719 67 67 THR H H 8.37 0.02 1 720 67 67 THR HA H 4.11 0.02 1 721 67 67 THR HB H 4.23 0.02 1 722 67 67 THR HG2 H 1.24 0.02 1 723 67 67 THR C C 175.3 0.2 1 724 67 67 THR CA C 63.9 0.2 1 725 67 67 THR CB C 69.1 0.2 1 726 67 67 THR CG2 C 21.7 0.2 1 727 67 67 THR N N 116.6 0.2 1 728 68 68 ALA H H 8.34 0.02 1 729 68 68 ALA HA H 4.22 0.02 1 730 68 68 ALA HB H 1.41 0.02 1 731 68 68 ALA C C 179.1 0.2 1 732 68 68 ALA CA C 53.8 0.2 1 733 68 68 ALA CB C 18.7 0.2 1 734 68 68 ALA N N 124.5 0.2 1 735 69 69 GLU H H 8.09 0.02 1 736 69 69 GLU HA H 4.14 0.02 1 737 69 69 GLU HB2 H 1.95 0.02 2 738 69 69 GLU HB3 H 2.11 0.02 2 739 69 69 GLU HG2 H 2.27 0.02 2 740 69 69 GLU HG3 H 2.27 0.02 2 741 69 69 GLU C C 177.8 0.2 1 742 69 69 GLU CA C 57.7 0.2 1 743 69 69 GLU CB C 30.1 0.2 1 744 69 69 GLU CG C 36.6 0.2 1 745 69 69 GLU N N 119.0 0.2 1 746 70 70 ARG H H 8.30 0.02 1 747 70 70 ARG HA H 4.14 0.02 1 748 70 70 ARG HB2 H 1.86 0.02 2 749 70 70 ARG HB3 H 1.86 0.02 2 750 70 70 ARG HG2 H 1.63 0.02 2 751 70 70 ARG HG3 H 1.69 0.02 2 752 70 70 ARG HD2 H 3.20 0.02 2 753 70 70 ARG HD3 H 3.20 0.02 2 754 70 70 ARG C C 177.4 0.2 1 755 70 70 ARG CA C 57.5 0.2 1 756 70 70 ARG CB C 30.3 0.2 1 757 70 70 ARG CG C 27.5 0.2 1 758 70 70 ARG CD C 43.2 0.2 1 759 70 70 ARG N N 120.4 0.2 1 760 71 71 GLN H H 8.20 0.02 1 761 71 71 GLN HA H 4.20 0.02 1 762 71 71 GLN HB2 H 2.08 0.02 2 763 71 71 GLN HB3 H 2.08 0.02 2 764 71 71 GLN HG2 H 2.42 0.02 2 765 71 71 GLN HG3 H 2.42 0.02 2 766 71 71 GLN HE21 H 7.52 0.02 1 767 71 71 GLN HE22 H 6.88 0.02 1 768 71 71 GLN C C 176.6 0.2 1 769 71 71 GLN CA C 56.8 0.2 1 770 71 71 GLN CB C 28.9 0.2 1 771 71 71 GLN CG C 33.8 0.2 1 772 71 71 GLN N N 119.5 0.2 1 773 71 71 GLN NE2 N 112.4 0.2 1 774 72 72 ARG H H 7.99 0.02 1 775 72 72 ARG HA H 4.24 0.02 1 776 72 72 ARG HB2 H 1.82 0.02 2 777 72 72 ARG C C 176.6 0.2 1 778 72 72 ARG CA C 56.9 0.2 1 779 72 72 ARG CB C 30.5 0.2 1 780 72 72 ARG CG C 27.1 0.2 1 781 72 72 ARG CD C 43.2 0.2 1 782 72 72 ARG N N 120.6 0.2 1 783 73 73 LEU H H 7.98 0.02 1 784 73 73 LEU HA H 4.28 0.02 1 785 73 73 LEU HB2 H 1.57 0.02 2 786 73 73 LEU HB3 H 1.69 0.02 2 787 73 73 LEU HG H 1.63 0.02 1 788 73 73 LEU HD1 H 0.91 0.02 1 789 73 73 LEU HD2 H 0.86 0.02 1 790 73 73 LEU C C 177.1 0.2 1 791 73 73 LEU CA C 55.3 0.2 1 792 73 73 LEU CB C 42.2 0.2 1 793 73 73 LEU CG C 27.2 0.2 1 794 73 73 LEU CD1 C 24.9 0.02 1 795 73 73 LEU CD2 C 23.3 0.02 1 796 73 73 LEU N N 121.4 0.2 1 797 74 74 LYS H H 8.05 0.02 1 798 74 74 LYS HA H 4.30 0.02 1 799 74 74 LYS HB2 H 1.80 0.02 2 800 74 74 LYS HB3 H 1.80 0.02 2 801 74 74 LYS HG2 H 1.43 0.02 2 802 74 74 LYS HG3 H 1.43 0.02 2 803 74 74 LYS HD2 H 1.63 0.02 2 804 74 74 LYS HD3 H 1.63 0.02 2 805 74 74 LYS HE2 H 3.00 0.02 2 806 74 74 LYS HE3 H 3.00 0.02 2 807 74 74 LYS C C 176.1 0.2 1 808 74 74 LYS CA C 56.0 0.2 1 809 74 74 LYS CB C 33.0 0.2 1 810 74 74 LYS CG C 24.4 0.2 1 811 74 74 LYS CD C 28.9 0.2 1 812 74 74 LYS CE C 42.1 0.2 1 813 74 74 LYS N N 121.0 0.2 1 814 75 75 GLU H H 8.36 0.02 1 815 75 75 GLU HA H 4.55 0.02 1 816 75 75 GLU HB2 H 1.90 0.02 2 817 75 75 GLU HB3 H 2.04 0.02 2 818 75 75 GLU HG2 H 2.30 0.02 2 819 75 75 GLU HG3 H 2.30 0.02 2 820 75 75 GLU CA C 54.4 0.2 1 821 75 75 GLU CB C 29.6 0.2 1 822 75 75 GLU CG C 36.0 0.2 1 823 75 75 GLU N N 123.8 0.2 1 824 76 76 PRO HA H 4.41 0.02 1 825 76 76 PRO HB2 H 1.90 0.02 2 826 76 76 PRO HB3 H 2.30 0.02 2 827 76 76 PRO HG2 H 2.00 0.02 2 828 76 76 PRO HG3 H 2.00 0.02 2 829 76 76 PRO HD2 H 3.69 0.02 2 830 76 76 PRO HD3 H 3.79 0.02 2 831 76 76 PRO C C 177.0 0.2 1 832 76 76 PRO CA C 63.3 0.2 1 833 76 76 PRO CB C 32.0 0.2 1 834 76 76 PRO CG C 27.3 0.2 1 835 76 76 PRO CD C 50.5 0.2 1 836 77 77 GLU H H 8.58 0.02 1 837 77 77 GLU HA H 4.22 0.02 1 838 77 77 GLU HB2 H 1.95 0.02 2 839 77 77 GLU HB3 H 2.04 0.02 2 840 77 77 GLU HG2 H 2.27 0.02 2 841 77 77 GLU HG3 H 2.27 0.02 2 842 77 77 GLU C C 176.7 0.2 1 843 77 77 GLU CA C 56.8 0.2 1 844 77 77 GLU CB C 29.9 0.2 1 845 77 77 GLU CG C 36.2 0.2 1 846 77 77 GLU N N 120.8 0.2 1 847 78 78 ARG H H 8.33 0.02 1 848 78 78 ARG HA H 4.27 0.02 1 849 78 78 ARG HB2 H 1.85 0.02 2 850 78 78 ARG HB3 H 1.85 0.02 2 851 78 78 ARG C C 176.5 0.2 1 852 78 78 ARG CA C 56.7 0.2 1 853 78 78 ARG CB C 30.6 0.2 1 854 78 78 ARG CG C 27.2 0.2 1 855 78 78 ARG CD C 43.4 0.2 1 856 78 78 ARG N N 122.0 0.2 1 857 79 79 GLU H H 8.02 0.02 1 858 79 79 GLU HA H 4.23 0.02 1 859 79 79 GLU HB2 H 2.01 0.02 2 860 79 79 GLU HB3 H 2.01 0.02 2 861 79 79 GLU HG2 H 2.26 0.02 2 862 79 79 GLU HG3 H 2.26 0.02 2 863 79 79 GLU C C 176.1 0.2 1 864 79 79 GLU CA C 56.5 0.2 1 865 79 79 GLU CB C 30.2 0.2 1 866 79 79 GLU CG C 36.2 0.2 1 867 79 79 GLU N N 121.9 0.2 1 868 80 80 ASN H H 8.51 0.02 1 869 80 80 ASN HA H 4.69 0.02 1 870 80 80 ASN HB2 H 2.76 0.02 2 871 80 80 ASN HB3 H 2.85 0.02 2 872 80 80 ASN HD21 H 7.64 0.02 1 873 80 80 ASN HD22 H 6.95 0.02 1 874 80 80 ASN C C 175.4 0.2 1 875 80 80 ASN CA C 53.3 0.2 1 876 80 80 ASN CB C 38.5 0.2 1 877 80 80 ASN N N 120.0 0.2 1 878 80 80 ASN ND2 N 113.2 0.2 1 879 81 81 ARG H H 8.40 0.02 1 880 81 81 ARG HA H 4.25 0.02 1 881 81 81 ARG HB2 H 1.62 0.02 2 882 81 81 ARG HB3 H 1.62 0.02 2 883 81 81 ARG HG2 H 1.32 0.02 2 884 81 81 ARG HG3 H 1.38 0.02 2 885 81 81 ARG HD2 H 3.10 0.02 2 886 81 81 ARG HD3 H 3.10 0.02 2 887 81 81 ARG C C 175.6 0.2 1 888 81 81 ARG CA C 56.5 0.2 1 889 81 81 ARG CB C 30.8 0.2 1 890 81 81 ARG CG C 26.8 0.2 1 891 81 81 ARG CD C 43.3 0.2 1 892 81 81 ARG N N 121.9 0.2 1 893 82 82 GLU H H 8.41 0.02 1 894 82 82 GLU HA H 4.24 0.02 1 895 82 82 GLU HB2 H 2.04 0.02 2 896 82 82 GLU HB3 H 2.04 0.02 2 897 82 82 GLU HG2 H 2.28 0.02 2 898 82 82 GLU HG3 H 2.28 0.02 2 899 82 82 GLU C C 176.4 0.2 1 900 82 82 GLU CA C 56.7 0.2 1 901 82 82 GLU CB C 29.9 0.2 1 902 82 82 GLU CG C 36.2 0.2 1 903 82 82 GLU N N 120.9 0.2 1 904 83 83 LEU H H 8.12 0.02 1 905 83 83 LEU HA H 4.31 0.02 1 906 83 83 LEU HB2 H 1.61 0.02 2 907 83 83 LEU HB3 H 1.61 0.02 2 908 83 83 LEU HD1 H 0.91 0.02 1 909 83 83 LEU HD2 H 0.86 0.02 1 910 83 83 LEU C C 177.1 0.2 1 911 83 83 LEU CA C 55.2 0.2 1 912 83 83 LEU CB C 42.1 0.2 1 913 83 83 LEU CG C 27.2 0.2 1 914 83 83 LEU CD1 C 24.8 0.02 1 915 83 83 LEU CD2 C 23.5 0.02 1 916 83 83 LEU N N 122.8 0.2 1 917 84 84 ARG H H 8.26 0.02 1 918 84 84 ARG HA H 4.34 0.02 1 919 84 84 ARG HB2 H 1.81 0.02 2 920 84 84 ARG HB3 H 1.81 0.02 2 921 84 84 ARG C C 176.0 0.2 1 922 84 84 ARG CA C 55.9 0.2 1 923 84 84 ARG CB C 30.6 0.2 1 924 84 84 ARG CG C 27.0 0.2 1 925 84 84 ARG CD C 43.2 0.2 1 926 84 84 ARG N N 121.8 0.2 1 927 85 85 ARG H H 8.39 0.02 1 928 85 85 ARG HA H 4.39 0.02 1 929 85 85 ARG HB2 H 1.84 0.02 2 930 85 85 ARG HB3 H 1.84 0.02 2 931 85 85 ARG C C 176.1 0.2 1 932 85 85 ARG CA C 56.0 0.2 1 933 85 85 ARG CB C 31.0 0.2 1 934 85 85 ARG CG C 27.0 0.2 1 935 85 85 ARG CD C 43.3 0.2 1 936 85 85 ARG N N 122.8 0.2 1 937 86 86 SER H H 8.43 0.02 1 938 86 86 SER HA H 4.47 0.02 1 939 86 86 SER HB2 H 3.87 0.02 2 940 86 86 SER HB3 H 3.87 0.02 2 941 86 86 SER C C 173.3 0.2 1 942 86 86 SER CA C 58.2 0.2 1 943 86 86 SER CB C 64.0 0.2 1 944 86 86 SER N N 117.5 0.2 1 945 87 87 ASN H H 8.12 0.02 1 946 87 87 ASN HA H 4.47 0.02 1 947 87 87 ASN HB2 H 2.70 0.02 2 948 87 87 ASN HB3 H 2.77 0.02 2 949 87 87 ASN HD21 H 7.52 0.02 2 950 87 87 ASN HD22 H 6.82 0.02 2 951 87 87 ASN CA C 54.8 0.2 1 952 87 87 ASN CB C 40.1 0.2 1 953 87 87 ASN N N 125.9 0.2 1 954 87 87 ASN ND2 N 112.8 0.2 1 955 88 88 ASP HA H 4.64 0.02 1 956 88 88 ASP HB2 H 2.64 0.02 2 957 88 88 ASP HB3 H 2.64 0.02 2 958 88 88 ASP C C 175.7 0.2 1 959 88 88 ASP CA C 54.5 0.2 1 960 88 88 ASP CB C 41.1 0.2 1 961 89 89 ILE H H 8.00 0.02 1 962 89 89 ILE HA H 4.16 0.02 1 963 89 89 ILE HB H 1.88 0.02 1 964 89 89 ILE HG12 H 1.18 0.02 2 965 89 89 ILE HG13 H 1.46 0.02 2 966 89 89 ILE HG2 H 0.90 0.02 1 967 89 89 ILE HD1 H 0.86 0.02 1 968 89 89 ILE C C 175.2 0.2 1 969 89 89 ILE CA C 61.1 0.2 1 970 89 89 ILE CB C 38.5 0.2 1 971 89 89 ILE CG1 C 27.2 0.2 1 972 89 89 ILE CG2 C 17.6 0.2 1 973 89 89 ILE CD1 C 13.0 0.2 1 974 89 89 ILE N N 120.4 0.2 1 975 90 90 LEU H H 7.88 0.02 1 976 90 90 LEU HA H 4.19 0.02 1 977 90 90 LEU HB2 H 1.57 0.02 2 978 90 90 LEU HB3 H 1.57 0.02 2 979 90 90 LEU HD1 H 0.91 0.02 1 980 90 90 LEU HD2 H 0.86 0.02 1 981 90 90 LEU CA C 56.7 0.2 1 982 90 90 LEU CB C 43.3 0.2 1 983 90 90 LEU CG C 27.4 0.2 1 984 90 90 LEU CD1 C 25.2 0.02 1 985 90 90 LEU CD2 C 23.5 0.02 1 986 90 90 LEU N N 131.9 0.2 1 987 93 93 ALA HA H 4.37 0.02 1 988 93 93 ALA HB H 1.41 0.02 1 989 93 93 ALA C C 176.6 0.2 1 990 93 93 ALA CA C 52.3 0.2 1 991 93 93 ALA CB C 19.2 0.2 1 992 94 94 SER H H 7.91 0.02 1 993 94 94 SER HA H 4.25 0.02 1 994 94 94 SER HB2 H 3.84 0.02 2 995 94 94 SER HB3 H 3.84 0.02 2 996 94 94 SER CA C 59.9 0.2 1 997 94 94 SER CB C 64.7 0.2 1 998 94 94 SER N N 120.9 0.2 1 stop_ save_ save_15N_noesy_spectral_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N HN 2 H H 3 H HN stop_ _Sample_label $CN_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_15N_noesy_spectral_peak_list >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode 15N_noesy_spectral_peak_list >> _Spectral_peak_list.Entry_ID 11017 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $CN_sample >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 11 >> _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >> w1 w2 w3 Data Height >> >> 121.583 1.969 8.460 1383418 >> 115.388 1.262 7.361 1341689 >> 115.468 2.623 7.367 538288 >> 119.264 2.687 8.015 725752 >> 121.022 7.678 8.395 887001 >> 121.070 8.046 8.394 1528780 >> 108.625 7.599 8.363 635254 >> 108.609 8.741 8.365 578795 >> 124.576 8.038 8.330 902175 >> 119.230 4.408 8.102 521881 >> 119.165 8.527 8.083 735558 >> 120.789 2.100 8.063 374533 >> 121.300 7.669 8.019 646817 >> 120.932 4.799 8.580 2667878 >> 122.081 1.774 8.342 1681536 >> 120.091 4.797 8.526 9223131 >> 120.902 2.924 8.407 2082594 >> 121.865 1.763 8.260 572673 >> 125.894 4.795 8.112 4812575 >> 115.719 7.751 8.069 -485675 >> 120.628 1.254 7.047 819535 >> 113.621 8.260 7.163 405019 >> 113.775 1.675 7.171 363007 >> 120.509 7.433 7.736 598129 >> 119.300 6.922 8.003 715460 >> 117.396 0.834 8.209 572256 >> 121.355 0.848 8.812 547053 >> 119.175 6.871 8.006 673536 >> 122.344 0.769 8.491 515011 >> 111.545 1.277 8.560 681479 >> 113.341 0.945 7.214 625602 >> 121.091 2.713 8.402 4489160 >> 121.744 1.817 7.990 1029966 >> 121.210 0.886 8.039 652610 >> 120.010 1.863 8.514 445955 >> 111.535 3.643 8.559 425558 >> 116.041 7.745 8.691 328091 >> 124.133 1.869 8.489 2888100 >> 119.897 4.329 8.542 467966 >> 119.897 4.765 8.542 1925777 >> 119.897 2.868 8.544 456256 >> 113.093 2.783 7.637 780289 >> 113.142 7.643 6.956 21592496 >> 113.126 6.946 7.639 29869776 >> 114.903 4.260 8.133 746418 >> 114.864 8.138 8.137 10634744 >> 123.551 1.608 8.163 1995066 >> 123.582 4.282 8.165 3460059 >> 121.550 4.270 8.462 2589962 >> 121.583 1.777 8.461 423563 >> 121.583 1.860 8.461 577729 >> 121.443 2.772 8.518 815876 >> 121.487 7.503 8.516 765168 >> 121.513 4.617 8.517 1943125 >> 121.450 4.033 8.518 3564992 >> 121.496 4.385 8.517 1432358 >> 121.547 2.251 8.516 1720942 >> 121.443 1.158 8.515 1598161 >> 116.674 4.396 8.610 1424845 >> 116.660 2.043 8.606 3097249 >> 116.638 7.514 8.607 2767515 >> 116.739 3.922 8.605 2374034 >> 116.640 1.911 8.608 3576413 >> 116.664 2.302 8.607 1702411 >> 116.624 3.990 8.602 2929255 >> 122.664 8.601 7.514 2624822 >> 122.718 3.972 7.508 948979 >> 122.700 1.922 7.507 1188049 >> 122.659 2.054 7.515 1721679 >> 122.675 7.514 7.513 53716088 >> 122.695 3.605 7.513 2581128 >> 122.698 2.242 7.514 6325394 >> 122.688 1.169 7.512 4305480 >> 122.684 7.786 7.514 3798596 >> 122.644 8.057 7.506 469505 >> 118.671 3.925 7.783 935801 >> 118.751 7.513 7.791 3973634 >> 118.719 3.614 7.796 681508 >> 118.850 2.234 7.798 2239329 >> 118.702 1.118 7.792 972599 >> 118.759 7.789 7.793 44072380 >> 118.783 3.429 7.791 1953186 >> 118.786 1.188 7.793 3637892 >> 118.840 1.844 7.790 428803 >> 118.840 1.844 7.790 428803 >> 118.802 10.505 7.794 1252219 >> 118.749 8.055 7.792 2354814 >> 118.805 2.043 7.795 757375 >> 118.757 0.820 7.796 4587819 >> 117.689 1.815 6.504 945868 >> 117.696 2.171 6.508 437345 >> 117.618 6.501 6.505 12124292 >> 117.467 0.800 6.502 719674 >> 116.155 3.979 8.054 1051685 >> 116.224 3.436 8.048 534056 >> 116.165 0.822 8.051 1651361 >> 116.210 1.192 8.054 1957596 >> 116.155 3.860 8.053 3462316 >> 116.134 2.353 8.052 1610924 >> 116.161 2.048 8.052 7544830 >> 116.210 8.505 8.055 1010599 >> 116.124 8.052 8.053 75207312 >> 116.158 7.768 8.053 5799530 >> 111.378 7.399 6.842 20123092 >> 111.373 6.844 7.402 24470580 >> 111.442 2.315 6.839 641436 >> 111.301 2.452 7.402 488027 >> 111.482 2.448 6.849 511967 >> 111.360 2.072 7.401 400574 >> 120.437 3.604 7.753 1160048 >> 120.431 8.056 7.754 3324383 >> 120.416 3.870 7.751 1112053 >> 120.398 2.342 7.753 719064 >> 120.398 2.448 7.753 785383 >> 120.398 2.053 7.757 5367074 >> 120.391 7.752 7.753 68780240 >> 120.412 1.733 7.752 2187430 >> 120.425 1.948 7.752 9777824 >> 120.469 3.201 7.756 647673 >> 120.416 8.497 7.752 4424679 >> 120.420 3.962 7.751 3335287 >> 122.331 3.579 8.492 644244 >> 122.340 1.137 8.492 688249 >> 122.331 3.440 8.495 843900 >> 122.362 8.066 8.498 757391 >> 122.362 7.752 8.495 4328462 >> 122.331 3.965 8.494 1193725 >> 122.404 1.943 8.495 4118159 >> 122.381 3.240 8.477 537203 >> 122.359 4.035 8.493 3181050 >> 122.380 1.720 8.494 7904944 >> 122.391 8.225 8.492 3189041 >> 122.469 0.673 8.483 571370 >> 122.419 1.023 8.493 540068 >> 116.467 3.849 8.228 1052634 >> 116.524 8.495 8.226 3202138 >> 116.564 4.043 8.233 692395 >> 116.507 1.721 8.230 3118394 >> 116.544 8.227 8.228 61409860 >> 116.527 3.362 8.230 2262773 >> 116.530 1.970 8.231 5728586 >> 116.492 0.628 8.231 1122755 >> 116.550 1.063 8.227 5052406 >> 116.549 7.904 8.227 3083864 >> 118.899 3.973 7.893 1161093 >> 118.918 3.357 7.891 587647 >> 118.962 1.975 7.898 4765927 >> 119.030 0.608 7.894 1015253 >> 119.031 1.046 7.898 937268 >> 118.980 1.921 7.899 7378386 >> 118.962 1.549 7.898 659743 >> 118.968 1.733 7.900 2027371 >> 118.950 0.768 7.905 422359 >> 119.000 8.222 7.899 5434071 >> 118.982 3.836 7.896 3092712 >> 117.335 3.959 8.210 469859 >> 117.327 7.901 8.207 3237238 >> 117.252 3.846 8.206 882039 >> 117.259 1.894 8.209 2301574 >> 117.259 1.942 8.210 2029271 >> 117.203 1.725 8.213 643663 >> 117.319 8.207 8.207 51360344 >> 117.329 2.083 8.207 2319704 >> 117.285 2.345 8.212 4141226 >> 117.335 2.480 8.212 1531107 >> 117.315 2.807 8.212 3694813 >> 117.286 7.793 8.213 2976152 >> 117.396 0.920 8.210 592308 >> 117.307 4.074 8.211 3436988 >> 119.925 8.214 7.786 4301080 >> 119.962 0.914 7.784 5628148 >> 119.925 8.287 7.786 3933376 >> 119.936 0.674 7.779 960409 >> 119.917 4.082 7.778 2232214 >> 119.967 2.382 7.781 7682465 >> 119.944 3.374 7.780 3223036 >> 118.455 3.838 8.286 1412058 >> 118.453 7.783 8.285 3262955 >> 118.431 2.398 8.284 4036353 >> 118.427 8.281 8.284 50635256 >> 118.453 4.056 8.283 2178694 >> 118.431 1.550 8.290 1645184 >> 118.435 8.694 8.285 2085612 >> 118.445 3.374 8.284 858827 >> 118.470 0.850 8.283 2583150 >> 118.422 1.865 8.284 9781772 >> 115.961 8.281 8.691 2609781 >> 115.913 1.542 8.690 1115649 >> 115.936 1.864 8.691 2389820 >> 115.970 8.689 8.691 50358772 >> 116.002 4.238 8.696 2257988 >> 115.961 2.350 8.689 830636 >> 115.957 2.492 8.690 1996599 >> 115.967 2.086 8.693 4836982 >> 115.960 7.588 8.694 2517386 >> 115.958 4.077 8.692 1714729 >> 113.135 3.355 7.584 594212 >> 113.040 4.233 7.587 1276400 >> 113.015 2.353 7.587 695054 >> 113.061 2.083 7.584 2124162 >> 113.062 3.928 7.583 3288555 >> 113.101 7.762 7.583 5980727 >> 113.163 1.090 7.588 435428 >> 113.190 0.692 7.584 582792 >> 113.077 8.691 7.580 3950573 >> 113.051 4.103 7.587 2436954 >> 119.858 7.597 7.783 5096432 >> 119.880 3.911 7.780 969862 >> 119.880 2.188 7.778 4391538 >> 119.915 7.438 7.771 1125901 >> 119.890 2.565 7.776 3589177 >> 119.901 1.100 7.778 2220991 >> 119.892 4.799 7.778 5120176 >> 119.925 8.680 7.774 2022250 >> 110.281 4.058 7.445 518027 >> 110.351 0.868 7.458 961947 >> 110.349 0.839 6.932 834584 >> 110.363 7.455 6.930 19648108 >> 110.360 6.931 7.456 22541816 >> 110.384 2.378 7.456 776539 >> 110.363 2.560 7.454 1167930 >> 108.493 7.753 8.684 1244973 >> 108.465 4.801 8.683 4231015 >> 108.435 2.182 8.687 894908 >> 108.405 2.383 8.684 603524 >> 108.536 2.570 8.686 760718 >> 108.451 3.857 8.684 4762375 >> 108.414 8.108 8.684 2136680 >> 108.470 4.104 8.682 2731702 >> 118.283 8.681 8.107 2507444 >> 118.255 3.851 8.105 2049186 >> 118.229 4.111 8.108 2517206 >> 118.237 8.106 8.107 67683528 >> 118.229 4.208 8.108 2326950 >> 118.240 2.169 8.106 3294564 >> 118.237 1.914 8.107 5202066 >> 118.244 7.694 8.106 4338599 >> 117.725 4.121 7.691 896450 >> 117.807 4.790 7.694 1826398 >> 117.753 8.107 7.694 3611833 >> 117.815 4.202 7.698 1257326 >> 117.765 1.923 7.695 897168 >> 117.783 4.678 7.692 1722415 >> 117.748 2.980 7.697 2985229 >> 117.725 3.097 7.697 1397073 >> 117.726 7.209 7.696 1229968 >> 117.892 8.844 7.693 481402 >> 117.495 7.702 8.855 611901 >> 117.497 4.678 8.850 3143275 >> 117.474 2.995 8.856 1512738 >> 117.483 3.099 8.852 2982246 >> 117.488 8.852 8.853 40282044 >> 117.474 4.518 8.854 1802052 >> 117.461 2.743 8.851 3636429 >> 117.456 7.551 8.852 1879282 >> 117.481 1.583 8.851 930566 >> 108.972 2.995 7.546 1263740 >> 108.919 3.096 7.551 2069333 >> 109.084 7.169 7.557 583709 >> 108.981 8.850 7.551 1560170 >> 109.030 4.527 7.546 1348596 >> 108.996 2.738 7.546 1066609 >> 108.984 7.551 7.551 50774352 >> 108.932 4.759 7.547 2598426 >> 109.008 4.173 7.548 1265821 >> 109.048 8.327 7.556 664961 >> 108.995 1.584 7.550 3226148 >> 113.255 0.874 7.971 1087213 >> 113.208 7.973 7.220 12023652 >> 113.200 7.215 7.971 13101216 >> 113.069 2.078 7.971 805477 >> 113.216 2.345 7.973 1863042 >> 113.247 2.335 7.225 1086197 >> 113.182 0.945 7.227 776561 >> 113.182 0.840 7.226 533613 >> 121.472 4.152 9.002 428191 >> 121.408 4.307 9.006 740158 >> 121.439 2.044 9.013 398617 >> 121.452 2.237 9.008 1362178 >> 121.399 3.085 9.009 1529218 >> 121.405 3.506 9.008 2083699 >> 121.462 8.350 9.009 858150 >> 129.190 7.306 10.049 1828233 >> 121.586 9.009 8.358 1604255 >> 121.632 3.091 8.357 1384202 >> 121.659 3.519 8.358 725876 >> 121.631 3.780 8.351 1639309 >> 121.638 1.586 8.356 4757022 >> 121.659 7.431 8.356 2187566 >> 121.824 1.931 8.393 1091530 >> 115.734 2.995 7.432 571962 >> 115.734 3.095 7.426 638045 >> 115.709 4.138 7.427 3068296 >> 115.763 3.940 7.426 819925 >> 115.787 2.212 7.421 506252 >> 115.747 8.370 7.425 1924114 >> 115.722 3.789 7.426 882562 >> 115.734 1.581 7.425 1689396 >> 115.731 7.427 7.426 35937216 >> 115.728 2.621 7.426 1498314 >> 115.744 4.408 7.427 2689180 >> 115.796 1.130 7.425 474427 >> 115.755 8.479 7.425 2226821 >> 124.204 7.430 8.483 1984200 >> 124.166 3.165 8.491 1076308 >> 124.147 1.971 8.484 3000350 >> 124.215 0.937 8.484 1053137 >> 124.198 8.059 8.482 1253283 >> 124.215 0.871 8.483 1025567 >> 124.201 0.701 8.487 1487092 >> 124.153 4.402 8.489 2852383 >> 115.911 1.633 8.066 857309 >> 115.917 8.488 8.060 1770864 >> 115.877 0.964 8.064 3212356 >> 115.893 0.690 8.065 1063085 >> 115.881 3.601 8.063 2002402 >> 115.877 2.345 8.060 1726541 >> 115.874 7.161 8.062 1975405 >> 115.877 3.787 8.062 1776452 >> 116.004 2.455 8.060 3008888 >> 113.553 2.607 7.155 475539 >> 113.635 8.060 7.152 1801558 >> 113.716 2.342 7.155 523324 >> 113.641 2.476 7.163 770685 >> 113.653 7.154 7.154 45414140 >> 113.661 4.256 7.154 1578511 >> 113.644 3.745 7.154 5128860 >> 113.652 7.648 7.153 3456413 >> 113.646 1.536 7.148 478710 >> 120.682 3.159 7.653 508696 >> 120.738 7.157 7.652 3012682 >> 120.663 4.233 7.650 372914 >> 120.657 3.744 7.647 1937863 >> 120.727 7.652 7.651 41173776 >> 120.738 3.851 7.647 1548803 >> 120.733 1.520 7.646 4792110 >> 120.793 1.205 7.651 1275325 >> 120.709 1.425 7.647 1708420 >> 120.669 0.852 7.651 748807 >> 120.729 8.202 7.647 2896956 >> 120.716 0.666 7.654 1430096 >> 122.381 3.155 8.190 399904 >> 122.231 7.656 8.201 3663030 >> 122.227 1.526 8.202 1641004 >> 122.249 0.859 8.200 847126 >> 122.243 1.164 8.200 4003730 >> 122.249 3.387 8.201 2760873 >> 122.290 1.980 8.204 393502 >> 122.241 0.665 8.200 2046924 >> 122.249 3.842 8.201 2524540 >> 115.535 3.856 7.680 795121 >> 115.501 8.209 7.673 353288 >> 115.403 4.481 7.680 591785 >> 115.522 2.341 7.676 682598 >> 115.510 3.380 7.681 1723658 >> 115.546 7.684 7.685 37071448 >> 115.511 4.158 7.680 1501471 >> 115.542 2.070 7.684 3039949 >> 115.491 1.584 7.688 2589521 >> 115.510 7.548 7.684 3605188 >> 115.545 8.422 7.676 352048 >> 117.481 4.482 7.551 950798 >> 117.643 1.960 7.546 765030 >> 117.553 2.071 7.544 1237609 >> 117.495 1.604 7.542 950786 >> 117.557 2.351 7.544 3676439 >> 117.599 1.737 7.545 3471464 >> 117.505 0.867 7.551 1353890 >> 117.600 8.443 7.548 3788324 >> 117.605 3.843 7.545 720883 >> 117.592 4.126 7.549 2379821 >> 117.577 1.204 7.541 1568478 >> 105.165 4.464 8.440 1077300 >> 105.219 7.694 8.436 669725 >> 105.137 7.550 8.437 4351560 >> 105.165 4.140 8.437 734770 >> 105.151 2.360 8.436 1824621 >> 105.196 1.755 8.433 639126 >> 105.243 0.862 8.452 694919 >> 105.156 8.437 8.438 28423320 >> 105.176 4.520 8.439 2104066 >> 105.187 3.781 8.436 3508523 >> 105.176 7.354 8.438 3575357 >> 115.422 4.437 7.366 1168433 >> 115.491 4.099 7.368 1319341 >> 115.447 2.342 7.363 2668483 >> 115.491 0.751 7.366 627694 >> 115.491 0.869 7.364 1593735 >> 115.461 8.425 7.365 4619022 >> 115.422 4.545 7.363 1439600 >> 115.403 3.794 7.366 1654122 >> 115.438 7.363 7.366 59369260 >> 115.404 5.205 7.365 1692524 >> 115.460 1.795 7.364 1516576 >> 115.355 2.834 7.362 852806 >> 111.566 5.207 8.557 3378003 >> 111.563 1.815 8.552 961684 >> 111.599 2.841 8.554 2662886 >> 111.517 4.563 8.551 1418790 >> 111.607 4.798 8.561 1307288 >> 111.577 1.415 8.558 3656800 >> 111.611 7.655 8.561 420272 >> 111.578 3.809 8.557 1901106 >> 111.525 0.565 8.558 730000 >> 117.128 4.796 8.902 2349966 >> 117.080 3.640 8.903 810748 >> 117.129 2.200 8.906 2062717 >> 117.139 8.903 8.903 37991528 >> 117.122 1.903 8.900 1653520 >> 117.156 2.130 8.905 2587723 >> 117.147 7.671 8.899 1743848 >> 117.156 1.777 8.904 915903 >> 117.126 3.982 8.904 3078638 >> 118.701 8.543 7.675 497461 >> 118.756 4.798 7.677 2458599 >> 118.805 8.888 7.676 2228510 >> 118.776 3.968 7.674 774877 >> 118.741 1.949 7.678 1038165 >> 118.804 2.102 7.682 1353903 >> 118.752 7.670 7.677 43817716 >> 118.787 3.555 7.676 2603570 >> 118.769 3.805 7.678 5631507 >> 118.788 0.547 7.676 651958 >> 118.786 7.053 7.677 2263473 >> 118.908 1.319 7.686 366355 >> 120.696 3.684 7.050 974626 >> 120.564 7.681 7.054 2137624 >> 120.750 3.564 7.044 611440 >> 120.617 3.808 7.049 2654121 >> 120.583 0.550 7.050 1108834 >> 120.618 7.045 7.046 34709024 >> 120.623 3.164 7.050 1464190 >> 120.638 0.829 7.047 3186402 >> 120.630 1.626 7.048 3544560 >> 120.539 0.665 7.060 1232967 >> 120.628 1.327 7.045 1215007 >> 120.635 8.437 7.044 1698044 >> 118.232 0.940 8.435 706990 >> 118.202 3.985 8.432 659999 >> 118.137 7.709 8.436 577528 >> 118.234 7.045 8.434 1741194 >> 118.202 3.153 8.433 650972 >> 118.276 0.866 8.435 865087 >> 118.235 1.630 8.434 1612430 >> 118.267 8.432 8.432 25251366 >> 118.235 3.879 8.432 1493954 >> 118.250 1.962 8.436 2519712 >> 118.230 2.344 8.434 2633011 >> 118.261 7.406 8.432 1747758 >> 118.187 0.678 8.436 1458568 >> 120.266 3.560 7.411 1489120 >> 120.269 0.517 7.411 676540 >> 120.356 7.037 7.401 489070 >> 120.438 3.176 7.403 525287 >> 120.293 8.442 7.401 1468819 >> 120.266 3.882 7.408 824146 >> 120.239 1.964 7.404 693412 >> 120.266 2.347 7.405 1783630 >> 120.288 1.642 7.405 434525 >> 120.286 7.403 7.404 39700256 >> 120.252 3.615 7.406 2413138 >> 120.279 2.484 7.406 4535632 >> 120.267 7.843 7.405 2263688 >> 120.158 8.824 7.399 475781 >> 120.288 1.117 7.405 4515928 >> 120.187 8.447 7.847 398592 >> 120.273 7.406 7.851 2242658 >> 120.351 3.636 7.854 1461616 >> 120.311 2.490 7.851 2677966 >> 120.350 1.087 7.852 2840680 >> 120.351 7.851 7.851 45947184 >> 120.358 6.954 7.855 1192332 >> 120.356 8.808 7.852 2282530 >> 120.351 2.336 7.850 672849 >> 120.326 3.143 7.851 1858288 >> 120.301 3.566 7.853 2356712 >> 129.130 1.836 10.102 420545 >> 129.056 2.168 10.103 969482 >> 129.122 0.528 10.101 2977466 >> 128.983 1.067 10.103 469892 >> 129.109 6.955 10.103 4978286 >> 129.126 7.071 10.099 3616999 >> 121.295 3.181 8.816 432184 >> 121.295 3.868 8.814 1074301 >> 121.318 7.864 8.816 1926412 >> 121.281 3.095 8.816 1118430 >> 121.291 3.561 8.816 2556758 >> 121.285 8.813 8.815 46422816 >> 121.291 3.666 8.814 2181036 >> 121.303 2.284 8.815 5072622 >> 121.290 1.075 8.815 5485829 >> 120.348 3.881 8.728 558679 >> 120.288 3.643 8.729 1163854 >> 120.230 2.279 8.728 2620014 >> 120.175 1.090 8.724 699106 >> 120.234 8.731 8.731 46268028 >> 120.234 4.257 8.733 1928984 >> 120.288 1.945 8.729 2448510 >> 120.230 1.812 8.732 2835600 >> 120.227 8.550 8.731 2623103 >> 120.204 7.997 8.734 421334 >> 120.261 0.973 8.731 1045407 >> 120.235 2.064 8.731 3660422 >> 119.110 3.654 8.543 517196 >> 118.972 1.062 8.549 655396 >> 119.090 4.736 8.550 757823 >> 119.082 8.725 8.540 3081476 >> 119.060 4.264 8.543 611973 >> 119.090 1.960 8.548 1456085 >> 119.068 2.078 8.547 1628900 >> 119.011 1.833 8.561 614638 >> 119.075 8.543 8.546 53808140 >> 119.052 4.045 8.548 2546610 >> 119.089 2.216 8.549 2972553 >> 119.076 2.364 8.545 3777674 >> 119.083 2.641 8.545 1393587 >> 119.081 8.007 8.551 3079172 >> 113.317 7.736 6.874 20907844 >> 113.322 6.872 7.734 19887496 >> 113.275 2.465 7.737 636705 >> 113.315 2.481 6.871 373875 >> 113.251 2.646 7.737 1121430 >> 113.240 2.616 6.879 382858 >> 119.285 0.619 8.008 546322 >> 119.268 1.083 8.005 782193 >> 119.329 3.674 8.003 1270552 >> 119.270 4.411 8.003 2777956 >> 119.280 3.229 8.005 4349430 >> 119.277 3.514 8.006 4488636 >> 119.158 4.044 7.994 2114661 >> 119.210 8.451 7.996 5453139 >> 119.840 3.678 8.446 549503 >> 119.775 4.254 8.444 817790 >> 119.827 4.406 8.445 843712 >> 119.820 3.259 8.444 633705 >> 119.758 3.521 8.449 2114298 >> 119.760 3.942 8.450 2191826 >> 119.840 2.028 8.449 1396693 >> 119.728 2.577 8.446 3180962 >> 119.803 7.999 8.447 4673810 >> 119.748 2.294 8.450 4277305 >> 119.158 3.947 7.994 1809061 >> 119.221 2.315 7.992 3108790 >> 119.141 4.158 7.993 3073400 >> 119.424 1.647 7.991 819212 >> 119.174 1.950 7.991 7878794 >> 119.145 8.292 7.991 3453257 >> 120.014 4.050 8.294 379396 >> 120.094 4.416 8.291 589518 >> 120.014 7.962 8.292 3377968 >> 120.030 1.961 8.297 2479715 >> 120.040 4.567 8.294 2982860 >> 120.015 2.732 8.294 5749303 >> 120.014 7.881 8.294 2406165 >> 111.335 3.959 7.890 625265 >> 111.376 8.288 7.888 2583496 >> 111.397 4.554 7.890 1945286 >> 111.316 2.731 7.895 1790892 >> 111.371 7.890 7.892 73567864 >> 111.373 4.294 7.893 2924127 >> 111.364 1.056 7.890 2121635 >> 111.393 8.057 7.888 3422555 >> 110.645 4.539 8.075 417761 >> 110.608 7.910 8.086 3504838 >> 110.643 4.328 8.083 1863607 >> 110.642 1.055 8.077 536648 >> 110.620 8.084 8.084 76399824 >> 110.626 4.011 8.083 8696826 >> 108.733 8.266 8.267 129580752 >> 108.726 3.982 8.264 9530016 >> 120.496 3.976 8.325 5035030 >> 120.459 4.625 8.326 1686014 >> 120.453 2.641 8.325 2551158 >> 120.453 2.708 8.325 1665916 >> 121.108 3.962 8.407 496063 >> 121.103 4.627 8.403 6669560 >> 121.091 2.713 8.402 4489160 >> 109.446 4.608 8.499 2138058 >> 109.427 2.747 8.496 865488 >> 109.445 8.495 8.495 160728448 >> 109.428 3.946 8.498 7570415 >> 108.699 8.359 8.359 156413248 >> 108.714 8.002 8.358 1945565 >> 108.685 3.952 8.362 9463863 >> 121.334 3.951 8.023 4251393 >> 121.377 4.444 8.021 1237722 >> 121.132 8.371 8.043 2047900 >> 121.272 8.030 8.030 105545456 >> 121.401 0.890 8.017 602327 >> 121.418 1.663 8.011 4623396 >> 114.187 8.060 8.457 841946 >> 114.364 1.601 8.460 885460 >> 114.358 8.459 8.460 70546544 >> 114.406 1.242 8.453 1360145 >> 114.313 2.086 8.465 1358578 >> 114.314 2.304 8.472 442373 >> 114.329 4.449 8.459 6092506 >> 116.577 1.285 8.359 668323 >> 116.531 4.207 8.357 1258133 >> 116.569 4.444 8.357 3962798 >> 124.550 1.401 8.339 2947404 >> 124.577 4.205 8.339 2922864 >> 119.030 1.406 8.101 1396793 >> 119.072 4.169 8.092 2215231 >> 119.071 2.076 8.094 3033988 >> 119.106 2.273 8.098 1366676 >> 119.152 8.284 8.088 2252359 >> 120.500 8.110 8.280 1548158 >> 120.472 1.691 8.285 1750656 >> 120.507 1.852 8.283 3518876 >> 120.406 4.129 8.288 3995138 >> 119.506 4.154 8.190 3244182 >> 119.530 1.885 8.194 1255792 >> 119.610 8.198 8.198 83097488 >> 119.574 2.077 8.195 2693139 >> 119.566 2.427 8.201 896260 >> 112.438 7.524 6.880 17609176 >> 112.401 6.879 7.524 18246278 >> 112.368 2.404 7.523 485966 >> 120.700 2.077 8.006 721961 >> 120.792 1.832 7.998 1515367 >> 120.628 1.692 7.993 595233 >> 120.797 4.206 8.003 2626032 >> 121.744 1.817 7.990 1029966 >> 121.556 4.256 7.981 2545668 >> 121.164 1.759 8.044 2335930 >> 121.096 4.280 8.045 4377324 >> 123.846 8.013 8.351 688842 >> 123.885 4.304 8.360 2081097 >> 123.833 8.359 8.360 67474272 >> 123.881 4.538 8.362 512230 >> 123.849 1.872 8.363 776256 >> 123.851 2.055 8.360 460802 >> 120.832 4.396 8.584 2949498 >> 120.889 8.583 8.583 67770672 >> 120.838 4.233 8.579 904189 >> 120.893 1.951 8.581 1667577 >> 120.893 1.951 8.581 1667577 >> 120.874 2.296 8.588 724097 >> 121.999 2.020 8.337 664579 >> 121.989 4.228 8.338 3485277 >> 120.075 4.229 8.518 1846859 >> 120.148 2.818 8.520 497464 >> 120.010 1.863 8.514 445955 >> 122.834 4.245 8.119 1448964 >> 122.858 8.119 8.119 44455320 >> 122.787 1.622 8.116 1204815 >> 121.847 1.625 8.265 637856 >> 121.840 4.314 8.261 1608243 >> 125.914 4.460 8.114 548685 >> 112.884 7.525 6.821 13624682 >> 112.874 6.817 7.525 13484791 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 N 15 HN 1 2563 . . . 11017 1 >> 2 H 1 H 2 8550 . . . 11017 1 >> 3 H 1 HN 1 15009 . . . 11017 1 >> >> stop_ >> >>save_ >> ; save_ save_c13_noesy_aliph_spectra_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aliph' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C HC 2 H H 3 H 'HC aliph' stop_ _Sample_label $CN_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_c13_noesy_aliph_spectra_peak_list >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode c13_noesy_aliph_spectra_peak_list >> _Spectral_peak_list.Entry_ID 11017 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $CN_sample >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 12 >> _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliph' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >> w1 w2 w3 Data Height >> >> 38.846 1.925 1.173 201309 >> 42.364 8.198 1.575 200528 >> 43.219 1.577 1.839 222952 >> 49.239 1.856 0.776 367157 >> 50.340 0.899 1.618 286005 >> 51.124 1.181 1.848 174894 >> 37.850 1.106 4.292 429048 >> 37.194 6.720 3.986 140911 >> 35.677 1.218 4.578 171051 >> 33.874 2.804 2.467 126061 >> 31.912 2.592 2.838 224455 >> 31.748 1.284 2.828 128967 >> 31.555 4.058 2.074 242543 >> 30.993 1.372 1.620 641361 >> 30.993 3.086 1.607 147332 >> 31.042 4.329 1.641 853913 >> 31.546 4.571 2.038 226012 >> 45.315 1.209 4.254 788962 >> 45.315 1.209 4.254 788962 >> 31.647 7.425 2.853 128211 >> 45.599 1.109 4.219 1152692 >> 45.538 4.222 1.101 878908 >> 32.430 8.045 4.276 139735 >> 54.901 4.319 1.634 0 >> 54.831 1.374 1.618 1029731 >> 43.296 1.357 3.105 426359 >> 43.333 1.614 3.114 400827 >> 54.339 3.184 1.822 184248 >> 35.080 8.240 3.952 84345 >> 32.883 7.364 3.205 72444 >> 35.038 0.946 4.264 88550 >> 45.436 2.789 1.121 122188 >> 45.302 6.974 0.621 98501 >> 45.902 0.505 0.855 149427 >> 45.495 7.739 1.006 104982 >> 45.548 7.974 1.010 95089 >> 30.993 4.315 1.769 241935 >> 41.639 7.492 0.884 172452 >> 40.362 0.598 4.100 83792 >> 42.123 1.241 3.387 135602 >> 54.469 3.988 1.975 106790 >> 30.993 1.109 2.488 563280 >> 54.466 6.964 3.503 96334 >> 54.507 6.977 3.220 67775 >> 31.706 1.322 0.704 100242 >> 54.504 0.680 1.962 81546 >> 50.268 8.602 3.894 101882 >> 42.260 7.554 0.832 85951 >> 42.156 8.233 0.828 100425 >> 52.810 7.499 2.043 95342 >> 52.806 7.500 1.929 79638 >> 52.852 1.175 1.936 72059 >> 53.719 7.210 1.909 69883 >> 53.714 6.738 1.932 82999 >> 33.278 0.818 3.852 133263 >> 46.344 3.622 1.410 79382 >> 45.489 4.244 0.961 78604 >> 50.920 3.090 1.370 139804 >> 50.773 3.090 1.307 206309 >> 50.981 1.618 1.384 1942925 >> 37.801 1.206 4.367 241687 >> 37.752 8.480 4.360 109317 >> 45.757 1.209 4.221 1242600 >> 45.541 4.349 1.183 688876 >> 45.783 4.222 1.215 2064222 >> 32.181 1.390 4.291 273453 >> 32.300 1.869 4.298 612554 >> 32.162 1.802 4.299 880516 >> 32.973 4.297 1.831 329197 >> 32.988 1.446 1.835 618014 >> 32.967 4.313 1.780 195112 >> 33.004 1.448 1.780 630449 >> 53.008 1.445 1.684 4173138 >> 42.051 1.680 2.998 1951124 >> 45.173 1.241 4.233 416136 >> 45.288 4.229 1.228 615632 >> 32.300 8.454 4.295 295127 >> 32.259 1.617 4.289 978195 >> 54.708 4.304 1.855 390427 >> 54.532 3.197 1.809 213054 >> 54.765 3.194 1.779 180640 >> 54.579 3.189 1.876 245085 >> 54.663 4.311 1.773 326900 >> 43.374 1.800 3.217 1925073 >> 43.300 1.641 3.202 2687156 >> 51.037 4.300 1.623 274110 >> 51.102 3.199 1.640 1120284 >> 40.295 2.769 2.940 1447088 >> 40.335 2.941 2.776 1708538 >> 40.301 7.479 2.779 215629 >> 40.382 7.480 2.935 275341 >> 32.698 4.006 4.605 407697 >> 32.777 4.383 4.610 210311 >> 32.690 3.892 4.607 1088802 >> 38.508 8.513 4.030 225683 >> 38.600 8.514 4.388 77733 >> 38.519 4.609 4.030 149104 >> 38.557 4.576 4.392 173719 >> 38.484 4.028 4.392 1415910 >> 38.492 4.389 4.031 1146401 >> 38.504 3.896 4.392 546143 >> 38.528 1.166 4.027 133932 >> 41.895 1.880 3.917 323811 >> 41.900 2.320 3.922 560976 >> 41.944 7.778 3.917 79100 >> 41.947 0.811 3.923 202094 >> 41.862 1.203 3.927 232496 >> 31.578 2.313 1.888 1597818 >> 31.537 3.933 1.891 406667 >> 31.555 3.919 2.324 479548 >> 50.185 4.609 3.891 308115 >> 50.145 4.392 3.891 311069 >> 50.187 1.982 3.893 392770 >> 50.143 2.212 3.895 508379 >> 50.180 3.891 3.892 6357008 >> 51.976 1.991 2.206 1817052 >> 51.958 3.901 1.996 465420 >> 36.075 8.603 3.990 193552 >> 35.950 1.959 3.986 467177 >> 35.999 2.290 3.984 366830 >> 36.000 7.514 3.969 82158 >> 36.036 8.053 3.993 116737 >> 35.949 2.055 3.984 823544 >> 52.844 8.604 1.926 163715 >> 52.781 8.617 2.056 172015 >> 52.865 2.314 1.926 649058 >> 52.714 3.984 2.059 205248 >> 52.852 3.978 1.929 305153 >> 36.585 1.939 2.353 425352 >> 36.690 2.077 2.352 1143527 >> 36.639 3.962 2.276 329825 >> 42.374 7.509 3.608 257211 >> 42.423 2.234 3.605 242606 >> 42.367 1.944 3.604 468257 >> 42.382 1.153 3.607 1155017 >> 42.441 7.774 3.610 169929 >> 31.521 8.515 2.243 76714 >> 31.523 7.514 2.239 432651 >> 31.574 3.608 2.240 148204 >> 31.523 7.793 2.242 218685 >> 31.560 1.146 2.240 830584 >> 45.457 7.484 1.120 521601 >> 45.400 3.606 1.128 267782 >> 45.416 7.788 1.118 107349 >> 45.623 1.725 1.121 126175 >> 45.458 2.240 1.121 668763 >> 47.383 8.534 1.180 54665 >> 47.433 4.347 1.168 69454 >> 47.514 1.936 1.173 99151 >> 47.429 7.513 1.178 604610 >> 47.458 3.609 1.179 765074 >> 47.430 2.245 1.178 838084 >> 47.380 7.791 1.173 90690 >> 35.358 7.796 3.447 159660 >> 35.388 1.204 3.449 171095 >> 35.386 -0.919 3.445 195708 >> 35.296 1.718 3.447 320707 >> 35.382 7.322 3.445 119202 >> 35.362 0.827 3.442 310354 >> 35.311 6.473 3.450 119187 >> 53.640 3.909 1.214 60654 >> 53.734 7.787 1.220 159057 >> 53.596 3.429 0.827 185978 >> 53.709 3.443 1.212 103858 >> 53.655 1.208 0.832 971638 >> 53.703 -0.913 0.830 285163 >> 53.729 -0.900 1.218 135225 >> 53.704 8.052 1.216 107553 >> 53.668 0.827 1.214 995528 >> 43.217 1.234 1.829 114320 >> 43.202 1.822 2.164 1452293 >> 43.203 2.161 1.825 1384145 >> 43.259 -0.913 1.817 158966 >> 43.165 -0.918 2.156 184983 >> 43.258 0.833 1.822 292992 >> 43.162 0.828 2.165 261048 >> 49.840 7.810 0.834 112845 >> 49.766 3.478 -0.906 102323 >> 49.773 1.216 0.830 298400 >> 49.626 1.215 -0.926 93867 >> 49.727 1.799 -0.907 104754 >> 49.846 2.172 -0.897 78162 >> 49.732 -0.915 0.828 602694 >> 49.740 -0.914 -0.910 1390170 >> 49.371 6.961 0.776 109979 >> 49.742 0.825 -0.910 785919 >> 34.601 8.057 3.856 324465 >> 34.613 2.428 3.843 173450 >> 34.631 2.035 3.854 790437 >> 34.725 8.239 3.854 149359 >> 34.631 1.972 3.853 601269 >> 34.652 1.055 3.855 136287 >> 34.710 7.894 3.844 101100 >> 52.221 3.985 2.039 171556 >> 52.270 8.053 2.046 426295 >> 52.221 3.852 2.039 358948 >> 52.241 7.755 2.055 223003 >> 33.990 8.050 2.366 116491 >> 33.961 8.051 2.463 156583 >> 33.898 2.073 2.448 909250 >> 35.190 7.752 3.968 352847 >> 35.156 1.713 3.965 344438 >> 35.212 3.185 3.964 184758 >> 35.190 7.908 3.964 57434 >> 35.264 8.230 3.970 60524 >> 35.146 1.930 3.963 1217048 >> 54.054 7.752 1.939 556386 >> 54.060 3.967 1.937 498046 >> 53.996 8.498 1.936 301855 >> 53.975 3.611 1.944 307830 >> 54.070 3.215 1.943 496165 >> 43.300 1.706 3.183 1189564 >> 43.461 1.929 3.219 1331802 >> 51.473 3.965 1.582 106936 >> 51.506 3.970 1.724 142535 >> 51.518 1.928 1.593 845748 >> 51.494 3.211 1.591 467079 >> 51.515 3.211 1.715 551498 >> 31.297 8.501 4.042 340060 >> 31.263 1.719 4.043 923369 >> 31.259 2.346 4.042 272220 >> 31.272 0.794 4.039 256782 >> 31.187 8.230 4.027 190180 >> 31.192 2.075 4.044 172606 >> 43.660 3.436 1.726 242329 >> 43.675 8.498 1.722 598174 >> 43.674 4.043 1.723 632855 >> 43.678 8.233 1.724 345451 >> 43.642 0.771 1.720 487296 >> 43.692 0.983 1.721 750656 >> 43.709 7.312 1.717 290417 >> 43.679 6.469 1.721 386437 >> 43.676 1.204 1.725 378039 >> 43.078 8.234 3.355 279845 >> 43.078 1.976 3.358 268653 >> 43.071 0.625 3.356 667891 >> 43.043 7.789 3.361 116349 >> 43.076 2.399 3.357 280061 >> 43.078 0.893 3.356 236409 >> 43.075 1.067 3.356 1054410 >> 31.601 8.233 1.975 484426 >> 31.642 3.358 1.978 181565 >> 31.596 0.622 1.974 581879 >> 31.581 1.064 1.976 498060 >> 31.568 7.908 1.974 207128 >> 31.602 3.851 1.970 186420 >> 45.366 8.249 0.630 130664 >> 45.312 3.349 0.622 444561 >> 45.319 1.971 0.622 874948 >> 45.310 0.621 0.622 27136856 >> 45.309 1.069 0.622 1633680 >> 45.386 7.914 0.620 110273 >> 45.332 3.845 0.624 150634 >> 45.312 0.770 0.618 981161 >> 45.347 1.871 0.625 238031 >> 45.307 3.684 0.623 280019 >> 45.345 3.228 0.621 210618 >> 45.320 3.514 0.629 275900 >> 47.707 8.230 1.069 622683 >> 47.734 1.972 1.070 771690 >> 47.696 0.626 1.072 1875760 >> 47.755 3.226 1.066 199762 >> 47.725 3.547 1.071 396742 >> 47.701 3.352 1.072 880188 >> 35.715 7.902 3.841 265553 >> 35.652 1.720 3.840 233091 >> 35.608 3.166 3.844 137592 >> 35.672 0.768 3.840 293782 >> 35.688 1.881 3.839 891394 >> 35.644 1.542 3.838 269060 >> 35.665 8.250 3.841 166985 >> 53.180 3.962 1.873 126248 >> 53.225 7.903 1.885 310829 >> 53.178 7.895 1.935 266532 >> 53.258 3.837 1.886 225111 >> 53.236 1.582 1.933 253830 >> 53.218 3.187 1.880 129078 >> 53.259 3.173 1.930 155649 >> 53.245 8.207 1.881 139852 >> 53.183 8.226 1.934 169888 >> 53.235 3.829 1.929 217220 >> 43.300 1.551 3.189 835497 >> 51.142 3.180 1.549 332116 >> 51.142 3.181 1.702 401646 >> 51.039 3.843 1.717 202425 >> 35.411 8.207 4.087 308378 >> 35.399 2.487 4.088 499010 >> 35.380 2.809 4.087 230962 >> 35.468 7.753 4.076 107564 >> 35.323 8.699 4.095 70885 >> 35.430 2.346 4.092 458965 >> 35.384 2.081 4.089 855850 >> 33.659 4.055 2.091 331615 >> 33.594 8.227 2.096 109782 >> 33.662 8.226 2.344 240664 >> 33.770 4.114 2.084 393767 >> 33.659 2.347 2.093 1367458 >> 33.630 7.780 2.351 116231 >> 33.751 0.662 2.097 167948 >> 33.675 0.654 2.337 68622 >> 33.588 0.840 2.082 117243 >> 33.632 0.837 2.345 138734 >> 33.631 4.057 2.339 177433 >> 33.680 2.099 2.374 1465222 >> 40.749 4.064 2.047 192680 >> 40.752 2.490 2.051 358663 >> 40.670 2.795 2.056 129906 >> 40.733 0.682 2.051 385441 >> 40.729 0.813 2.051 595729 >> 40.710 1.630 2.052 412858 >> 40.728 2.048 2.050 67507912 >> 32.355 8.228 2.818 249559 >> 32.275 4.088 2.494 245674 >> 32.421 4.093 2.819 137874 >> 32.315 2.366 2.494 596913 >> 32.472 2.351 2.818 208094 >> 32.290 2.493 2.493 5723537 >> 32.334 2.491 2.814 1469922 >> 32.327 2.811 2.494 1555889 >> 32.458 2.081 2.503 242394 >> 42.041 2.400 3.387 218212 >> 42.012 7.600 3.390 65101 >> 42.114 1.114 3.389 483684 >> 42.077 0.664 3.388 291359 >> 42.121 7.786 3.392 240454 >> 42.088 0.887 3.392 669174 >> 31.570 7.785 2.402 432340 >> 31.571 8.291 2.406 306263 >> 31.607 1.069 2.406 163119 >> 31.628 3.361 2.404 209535 >> 31.555 0.875 2.402 617223 >> 44.990 3.389 0.838 431805 >> 44.982 2.389 0.838 967713 >> 44.936 8.281 0.836 122552 >> 45.053 4.054 0.831 116166 >> 45.018 1.851 0.839 284776 >> 44.905 2.230 0.839 97845 >> 44.924 7.981 0.835 57783 >> 45.004 2.074 0.837 120715 >> 44.936 4.417 0.843 62542 >> 44.959 7.787 0.840 128143 >> 45.017 1.082 0.837 1009950 >> 47.960 7.785 0.919 507557 >> 47.938 2.396 0.920 734257 >> 47.973 8.312 0.927 103636 >> 47.954 3.161 0.922 203506 >> 47.883 1.839 0.935 106448 >> 47.981 1.531 0.918 208183 >> 47.952 0.670 0.920 1411265 >> 48.000 1.345 0.922 170984 >> 47.934 3.383 0.921 596124 >> 33.901 8.280 4.067 281800 >> 33.855 1.543 4.065 468438 >> 33.874 0.854 4.065 1035154 >> 33.998 7.776 4.067 95869 >> 33.912 6.925 4.061 55392 >> 33.908 2.382 4.059 148903 >> 33.837 2.575 4.063 120448 >> 33.875 1.859 4.062 462486 >> 33.921 8.691 4.071 63502 >> 40.838 3.842 1.853 194114 >> 40.776 8.302 1.547 156884 >> 40.786 8.287 1.859 306439 >> 40.829 4.069 1.547 247157 >> 40.839 4.068 1.863 158580 >> 40.815 1.543 1.861 1763737 >> 40.810 0.782 1.545 416127 >> 40.806 0.781 1.861 282778 >> 40.966 8.720 1.878 106143 >> 40.936 8.696 1.859 146196 >> 40.905 2.110 1.852 1974908 >> 40.815 1.856 1.548 1988944 >> 49.242 7.911 0.773 58818 >> 49.355 3.841 0.773 165681 >> 49.459 1.540 0.775 313476 >> 49.705 1.864 0.777 398256 >> 45.831 8.284 0.864 139962 >> 45.929 4.066 0.863 826607 >> 45.967 1.550 0.862 360800 >> 45.884 6.942 0.862 123599 >> 45.847 2.346 0.866 107057 >> 45.890 7.961 0.856 206225 >> 45.935 7.195 0.862 80515 >> 45.906 1.865 0.865 923463 >> 50.696 0.625 1.865 130541 >> 50.841 8.287 1.871 436528 >> 51.157 0.787 1.867 201696 >> 50.847 0.866 1.870 369058 >> 33.895 2.355 4.233 402559 >> 33.928 2.494 4.232 213999 >> 33.924 2.083 4.233 891954 >> 33.918 8.694 4.230 294284 >> 53.772 2.485 2.081 481559 >> 53.780 8.712 2.081 505433 >> 53.781 4.244 2.077 623182 >> 36.915 8.724 2.340 115046 >> 36.747 8.691 2.354 119167 >> 36.768 8.696 2.493 163954 >> 36.778 4.219 2.355 202369 >> 36.763 2.353 2.497 3630424 >> 36.777 2.488 2.356 3424810 >> 36.769 2.493 2.498 6880613 >> 36.767 2.086 2.497 701678 >> 40.588 7.593 3.935 258255 >> 40.443 7.579 4.112 124227 >> 40.607 7.784 3.918 152140 >> 40.543 6.753 4.110 185815 >> 40.499 1.110 3.934 189874 >> 40.561 1.108 4.109 194729 >> 40.489 0.666 3.935 95683 >> 52.197 0.838 2.135 65370 >> 52.063 0.834 2.201 86082 >> 52.140 7.775 2.153 173951 >> 52.171 7.778 2.197 196917 >> 52.099 1.103 2.155 112275 >> 52.175 2.572 2.132 384245 >> 52.119 2.358 2.200 2669522 >> 52.138 2.602 2.202 320194 >> 32.617 7.782 2.573 257573 >> 32.687 2.196 2.379 756069 >> 32.657 2.185 2.572 608236 >> 32.654 7.465 2.574 171174 >> 32.619 2.372 2.572 1935034 >> 32.608 2.570 2.376 2164325 >> 45.872 8.687 3.862 468630 >> 45.895 8.684 4.103 318891 >> 45.871 3.856 4.102 2413832 >> 45.873 4.104 3.858 2355089 >> 32.041 8.103 4.211 161734 >> 32.101 2.152 4.209 346300 >> 32.084 1.904 4.207 744613 >> 53.695 8.102 1.906 263429 >> 53.808 4.220 1.933 348117 >> 36.227 8.101 2.128 154680 >> 36.049 4.205 2.124 188096 >> 36.163 4.217 2.211 295707 >> 42.097 7.686 2.985 164097 >> 42.071 2.997 3.124 2838906 >> 42.187 7.202 2.984 269555 >> 42.160 7.194 3.107 294122 >> 41.999 8.842 2.997 67451 >> 42.043 8.853 3.106 82246 >> 42.235 7.559 3.106 144089 >> 31.471 8.870 4.513 211965 >> 31.398 2.742 4.517 799624 >> 41.310 8.862 2.749 270907 >> 41.273 4.518 2.743 339153 >> 41.830 4.174 4.307 1042783 >> 41.840 4.301 4.175 992223 >> 36.227 2.086 3.933 275532 >> 36.121 7.427 3.946 107893 >> 36.255 4.408 3.936 169056 >> 36.264 2.284 3.931 442803 >> 53.942 3.934 2.229 243842 >> 35.536 0.857 2.360 119127 >> 35.576 3.939 2.342 191103 >> 35.579 7.962 2.064 140715 >> 35.569 7.969 2.344 276149 >> 35.549 2.088 2.353 1600461 >> 35.550 2.234 2.074 616503 >> 35.559 0.944 2.081 233325 >> 35.550 0.928 2.357 101843 >> 35.572 2.344 2.078 1673948 >> 35.359 3.479 4.703 169878 >> 35.332 7.421 4.696 200628 >> 35.382 1.976 4.697 258814 >> 35.347 0.949 4.700 155934 >> 53.889 3.088 3.507 755271 >> 53.884 3.492 3.099 768944 >> 53.874 7.118 3.095 97081 >> 31.358 8.351 3.778 121167 >> 31.199 1.584 3.782 742911 >> 31.199 1.584 3.782 742911 >> 31.250 8.102 3.774 71269 >> 31.215 2.470 3.780 164206 >> 42.411 2.970 1.605 137769 >> 42.316 3.103 1.583 249980 >> 42.347 7.200 1.588 140565 >> 42.410 8.839 1.587 31354 >> 42.299 7.553 1.587 331316 >> 42.338 8.360 1.588 388678 >> 42.322 3.768 1.581 552429 >> 42.348 7.425 1.588 159872 >> 42.235 7.425 2.629 111401 >> 42.241 1.105 2.622 453809 >> 42.294 7.190 2.628 118936 >> 42.244 3.745 2.626 161966 >> 42.301 7.663 2.624 67696 >> 43.801 0.830 4.414 138735 >> 43.764 4.118 4.410 82193 >> 43.748 3.928 4.410 161398 >> 43.763 7.423 4.416 171475 >> 43.668 1.108 4.411 330011 >> 43.666 8.478 4.415 205435 >> 46.188 3.392 1.109 377323 >> 46.209 3.929 1.109 188511 >> 46.123 7.788 1.108 142551 >> 46.197 2.168 1.106 199361 >> 46.204 6.742 1.103 92749 >> 46.131 2.619 1.109 348557 >> 46.167 4.413 1.103 249998 >> 46.168 0.663 1.107 354142 >> 46.106 0.854 1.111 683183 >> 46.240 7.199 1.115 104696 >> 41.771 8.477 3.183 99814 >> 41.928 1.852 3.170 254994 >> 41.886 1.528 3.169 175663 >> 41.800 8.195 3.173 74591 >> 41.939 0.931 3.165 430952 >> 41.920 0.681 3.167 904551 >> 37.418 8.382 1.947 99209 >> 37.552 8.491 1.966 212445 >> 37.565 0.952 1.967 215645 >> 37.625 0.687 1.971 348734 >> 37.907 7.414 0.941 167252 >> 37.993 8.435 0.942 83055 >> 37.861 3.128 0.935 100409 >> 37.856 1.846 0.935 529852 >> 37.920 3.881 0.943 302108 >> 37.920 1.641 0.944 71199 >> 37.920 1.730 0.941 111023 >> 37.910 1.973 0.942 486140 >> 37.894 0.941 0.943 15219778 >> 37.939 2.318 0.943 254656 >> 37.894 0.700 0.944 1165695 >> 31.752 8.509 1.846 125618 >> 31.765 3.166 0.716 146827 >> 31.739 0.935 0.710 354693 >> 31.770 0.916 1.838 350262 >> 31.749 1.842 0.711 674769 >> 31.742 1.295 1.813 146875 >> 31.741 0.708 0.713 1264335 >> 31.763 0.708 1.842 849410 >> 42.480 3.164 0.688 238981 >> 42.478 0.942 0.699 818044 >> 42.475 8.070 0.693 63130 >> 42.327 1.154 0.689 127392 >> 42.445 3.669 0.692 328398 >> 42.444 1.633 0.690 577926 >> 42.496 1.318 0.694 196017 >> 42.482 8.425 0.690 119191 >> 42.439 1.970 0.690 541594 >> 42.419 1.796 0.686 296346 >> 39.738 8.064 3.611 112511 >> 39.762 3.605 3.605 3399610 >> 39.798 2.346 3.598 196198 >> 39.890 3.875 3.616 710541 >> 39.905 1.166 3.598 98800 >> 39.748 1.640 3.609 282650 >> 39.718 1.802 3.604 198530 >> 50.521 3.787 2.473 172044 >> 50.513 8.070 2.489 114913 >> 50.477 3.612 2.340 233327 >> 50.462 2.339 2.481 1001873 >> 50.458 2.478 2.335 1093836 >> 50.436 2.478 2.481 1233537 >> 36.139 7.144 4.256 190339 >> 36.152 3.752 4.260 851656 >> 39.713 6.766 3.756 103983 >> 39.674 2.619 3.753 182992 >> 39.627 7.148 3.749 470253 >> 39.643 4.258 3.749 579737 >> 39.645 7.654 3.749 145363 >> 37.703 1.537 3.854 367754 >> 37.714 0.656 3.856 392568 >> 37.733 1.213 3.859 178612 >> 37.733 1.430 3.856 285711 >> 37.719 0.824 3.856 476419 >> 37.813 2.068 3.857 108044 >> 37.678 7.657 3.853 224168 >> 37.689 7.646 1.531 312079 >> 37.694 3.852 1.531 254943 >> 37.726 0.660 1.532 300232 >> 37.691 1.213 1.537 205951 >> 37.704 0.849 1.532 350789 >> 35.719 4.084 0.663 98614 >> 35.675 3.385 0.657 286721 >> 35.722 1.136 0.658 384756 >> 35.640 7.659 0.659 62887 >> 35.654 3.858 0.657 415703 >> 35.671 0.659 0.659 31005062 >> 35.687 1.224 0.658 399154 >> 35.677 1.441 0.660 392849 >> 35.667 0.799 0.658 1034945 >> 35.723 2.080 0.658 374270 >> 52.573 3.846 1.230 116886 >> 52.604 3.848 1.433 169888 >> 52.503 0.666 1.217 281383 >> 52.485 0.649 1.431 207636 >> 52.527 1.432 1.218 1633178 >> 52.525 3.393 1.223 84381 >> 52.549 3.388 1.432 88003 >> 52.551 7.656 1.228 125072 >> 52.564 7.687 1.473 82376 >> 52.526 1.217 1.431 1626716 >> 52.552 0.842 1.220 273261 >> 52.507 0.835 1.432 208536 >> 52.602 2.029 1.437 79904 >> 42.304 4.040 0.830 103991 >> 42.344 1.529 0.836 735233 >> 42.329 2.064 0.836 392324 >> 42.336 3.854 0.832 490308 >> 42.352 0.684 0.832 1800757 >> 42.383 1.215 0.833 494832 >> 42.327 2.343 0.835 277428 >> 42.346 1.727 0.832 381644 >> 33.280 8.199 3.847 182515 >> 33.351 7.542 3.856 84303 >> 33.377 2.351 3.854 148367 >> 33.352 1.753 3.859 197241 >> 33.336 0.661 3.856 429544 >> 33.331 1.170 3.856 854233 >> 38.871 0.819 1.168 286736 >> 38.888 8.201 1.165 558534 >> 38.874 3.852 1.168 929301 >> 38.872 1.166 1.168 24959016 >> 38.865 3.408 1.168 786084 >> 38.869 3.668 1.170 714129 >> 38.920 1.654 1.169 240629 >> 38.873 0.669 1.168 748203 >> 41.561 1.771 4.471 341076 >> 41.558 2.336 4.470 889306 >> 41.618 3.414 4.468 138256 >> 41.513 1.976 4.469 332459 >> 41.576 7.686 4.481 101628 >> 41.547 8.423 4.472 117541 >> 41.622 7.391 4.467 39043 >> 54.901 4.471 2.338 0 >> 30.993 4.468 2.337 395610 >> 54.901 1.779 2.339 0 >> 30.993 1.778 2.339 1879958 >> 30.993 2.338 1.781 1938214 >> 30.993 3.393 1.783 178947 >> 54.901 3.400 2.336 0 >> 30.993 3.417 2.334 163237 >> 54.901 1.973 2.341 0 >> 30.993 1.971 2.341 653763 >> 50.622 8.198 3.367 117526 >> 50.600 8.227 3.420 116702 >> 50.700 1.156 3.377 382085 >> 50.649 1.166 3.411 483432 >> 50.640 1.817 3.363 125540 >> 50.604 1.803 3.406 135396 >> 50.647 3.400 3.413 5860321 >> 50.700 1.962 3.377 369934 >> 50.648 1.975 3.410 682656 >> 50.657 7.680 3.372 120863 >> 50.576 3.840 3.404 115256 >> 52.039 1.798 1.979 1287338 >> 52.072 3.398 1.975 694391 >> 52.219 7.673 1.982 81771 >> 34.025 7.671 4.152 236347 >> 33.634 2.029 4.113 330861 >> 34.031 1.492 4.153 406376 >> 33.636 0.903 4.133 137394 >> 33.980 1.946 4.157 1244742 >> 33.992 1.623 4.156 338728 >> 32.061 3.851 2.076 60207 >> 31.926 7.658 2.083 224716 >> 31.925 1.594 2.083 258715 >> 53.462 1.503 1.633 814290 >> 53.412 2.999 1.629 272191 >> 42.091 1.490 3.005 214986 >> 49.351 1.943 1.484 208257 >> 49.299 1.947 1.587 225031 >> 49.369 2.063 1.486 162543 >> 49.413 2.070 1.586 174710 >> 49.338 1.559 1.481 2473231 >> 35.614 7.554 4.121 172287 >> 35.600 0.772 4.124 780178 >> 35.578 1.748 4.125 193597 >> 35.587 0.876 4.117 446614 >> 35.777 7.377 4.106 35931 >> 37.274 3.848 2.349 88163 >> 37.281 7.548 2.355 302467 >> 37.082 4.142 2.350 79357 >> 37.276 1.204 2.352 398216 >> 37.317 1.741 2.358 287081 >> 37.271 0.879 2.353 548034 >> 37.167 8.456 2.365 133060 >> 37.328 7.367 2.345 124542 >> 33.349 2.067 0.769 244483 >> 33.336 4.109 0.763 692943 >> 33.332 2.347 0.767 132226 >> 33.339 0.761 0.763 30047264 >> 33.334 1.200 0.762 532493 >> 33.240 8.553 0.773 85691 >> 33.343 1.725 0.763 1092862 >> 51.016 7.533 1.220 112987 >> 50.922 7.555 1.741 184889 >> 50.961 2.348 1.213 310828 >> 51.008 2.348 1.744 318077 >> 50.972 0.785 1.208 472799 >> 50.963 1.736 1.209 1584592 >> 50.983 1.208 1.741 1604960 >> 50.982 4.125 1.223 89367 >> 50.983 0.815 1.741 453157 >> 41.519 8.448 0.887 138005 >> 41.631 2.349 0.882 780301 >> 41.569 7.352 0.882 181411 >> 41.647 6.473 0.883 292688 >> 41.630 1.726 0.882 640126 >> 41.567 4.119 0.883 427294 >> 44.826 8.447 4.541 271966 >> 44.797 8.427 3.781 461439 >> 44.784 4.537 3.783 1039574 >> 44.790 3.782 4.542 1782060 >> 44.767 7.377 3.783 123653 >> 53.348 7.379 5.210 135481 >> 53.355 5.209 5.210 3163652 >> 53.360 1.821 5.213 370180 >> 53.385 2.837 5.214 399258 >> 53.363 8.566 5.212 315596 >> 31.726 7.391 1.828 98667 >> 31.680 5.210 1.823 272873 >> 31.731 5.211 2.840 248617 >> 31.724 1.816 2.837 1166764 >> 31.740 2.839 1.822 1063488 >> 31.774 8.562 2.847 187639 >> 31.809 3.794 2.828 135160 >> 31.777 0.541 2.848 159491 >> 35.881 1.414 4.562 501240 >> 35.868 3.640 4.560 594814 >> 35.875 3.988 4.557 479173 >> 36.023 1.842 4.575 206151 >> 46.273 8.561 1.414 430392 >> 46.361 4.556 1.420 201266 >> 46.194 3.982 1.416 119007 >> 41.226 1.169 3.682 516918 >> 41.263 1.629 3.681 609018 >> 41.229 1.758 3.679 310654 >> 41.276 7.047 3.694 91414 >> 41.229 0.833 3.679 107275 >> 41.227 0.681 3.683 533140 >> 32.411 1.641 1.759 1158236 >> 32.396 1.756 1.643 1360581 >> 32.395 2.192 1.635 82613 >> 32.417 2.196 1.753 151158 >> 32.386 3.638 1.648 317174 >> 32.401 0.676 1.642 168997 >> 32.414 0.685 1.761 119257 >> 50.003 1.169 3.644 134559 >> 49.950 1.167 3.969 96123 >> 49.991 4.545 3.636 229912 >> 50.006 4.561 3.985 174025 >> 49.961 3.634 3.983 1342441 >> 49.964 3.981 3.637 1335552 >> 50.005 1.809 3.635 232961 >> 49.957 1.810 3.981 193419 >> 50.005 2.196 3.631 153893 >> 49.913 2.206 3.990 209979 >> 52.014 3.629 1.822 275527 >> 52.005 3.623 2.202 175282 >> 51.976 1.820 2.202 1319771 >> 51.989 2.201 1.817 914895 >> 37.343 8.908 3.990 210697 >> 37.276 1.926 3.982 335860 >> 37.232 2.121 3.983 210909 >> 37.304 2.291 3.985 405232 >> 37.253 2.579 3.982 108391 >> 37.298 8.428 3.982 80237 >> 52.291 8.909 2.113 127561 >> 52.132 8.911 2.132 105071 >> 52.315 3.983 1.926 189683 >> 52.235 3.986 2.120 183409 >> 52.226 2.247 1.922 360427 >> 52.283 2.576 1.917 334600 >> 52.239 7.655 2.133 110876 >> 37.347 1.912 2.279 272444 >> 37.428 1.925 2.587 328789 >> 37.378 2.116 2.278 450727 >> 37.431 2.123 2.585 398083 >> 37.375 2.271 2.581 1629085 >> 37.417 2.579 2.278 1776734 >> 42.285 7.686 3.562 192657 >> 42.298 0.534 3.560 456395 >> 42.285 7.403 3.562 50691 >> 42.315 2.484 3.557 171605 >> 42.302 1.134 3.561 405850 >> 44.020 2.837 3.798 148061 >> 44.006 7.679 3.810 336620 >> 44.021 3.557 3.801 231362 >> 43.945 0.532 3.807 437429 >> 43.939 7.052 3.810 204147 >> 45.516 2.839 0.551 187816 >> 45.433 3.564 0.542 239985 >> 45.437 3.798 0.543 354081 >> 45.477 10.097 0.550 174372 >> 45.425 7.073 0.546 196968 >> 32.704 0.522 3.173 114407 >> 32.758 7.056 3.181 101042 >> 32.724 0.839 3.169 333358 >> 32.753 0.986 3.172 628355 >> 32.761 3.556 3.160 114816 >> 32.803 8.835 3.186 57378 >> 40.394 3.666 0.828 77713 >> 40.468 3.649 1.638 129036 >> 40.452 3.810 0.826 64997 >> 40.512 7.051 0.835 199806 >> 40.412 7.058 1.624 208442 >> 40.370 3.175 0.835 190278 >> 40.521 3.179 1.635 120881 >> 40.463 0.838 0.837 1288835 >> 40.460 0.834 1.632 841764 >> 40.453 1.631 0.836 928751 >> 40.495 0.678 0.834 315753 >> 40.457 0.678 1.629 443253 >> 40.485 1.302 0.836 258317 >> 40.457 1.335 1.644 161638 >> 40.440 8.439 0.829 71825 >> 40.448 8.432 1.624 67744 >> 48.985 1.715 0.992 663150 >> 48.928 3.348 0.992 139554 >> 48.986 1.325 0.992 529844 >> 48.939 3.535 0.989 210315 >> 48.984 7.311 0.993 404274 >> 49.119 6.452 0.993 92849 >> 49.001 3.172 0.992 534348 >> 48.977 0.665 0.992 1028797 >> 50.605 8.218 0.683 81835 >> 50.546 3.855 0.660 198350 >> 50.569 1.164 0.664 285597 >> 50.574 0.941 0.661 788731 >> 50.515 3.165 0.665 244630 >> 50.544 0.864 0.661 751234 >> 50.469 1.629 0.663 198449 >> 50.917 1.652 1.340 645804 >> 50.917 0.985 1.340 166840 >> 50.917 0.670 1.338 410197 >> 36.290 0.941 3.872 483689 >> 36.318 8.427 3.875 133871 >> 36.261 1.975 3.877 284838 >> 36.293 1.713 3.874 274910 >> 36.263 8.808 3.872 61578 >> 36.247 2.293 3.874 503716 >> 36.263 1.076 3.881 179037 >> 36.263 8.741 3.870 87595 >> 54.456 0.942 1.968 136905 >> 54.431 0.969 2.340 119560 >> 54.469 3.975 2.343 72954 >> 54.469 3.890 1.976 115068 >> 54.498 3.863 2.344 90565 >> 54.498 1.970 2.346 534181 >> 54.446 2.335 1.970 638086 >> 54.398 2.079 2.355 511607 >> 44.146 1.981 3.134 78605 >> 44.104 1.965 3.244 115878 >> 44.222 2.308 3.117 116104 >> 44.208 2.338 3.233 98637 >> 44.110 1.698 3.114 196064 >> 44.090 1.707 3.190 124187 >> 44.145 7.436 3.112 75057 >> 50.401 0.901 1.654 484441 >> 50.171 3.882 1.647 114251 >> 50.181 3.878 1.729 124451 >> 50.289 2.332 1.653 110433 >> 50.137 2.340 1.741 141451 >> 50.351 3.145 1.703 124774 >> 50.298 3.210 1.640 244627 >> 50.231 3.214 1.732 287853 >> 43.163 7.411 3.636 290541 >> 43.167 2.490 3.636 203612 >> 43.158 8.724 3.636 51777 >> 43.158 1.950 3.632 119085 >> 43.140 2.064 3.627 247252 >> 43.158 1.823 3.634 82503 >> 43.158 1.109 3.635 1146404 >> 30.993 3.597 2.484 139767 >> 54.806 7.417 2.487 293469 >> 30.993 7.414 2.482 200590 >> 54.825 3.611 2.482 230810 >> 54.810 7.860 2.492 156455 >> 30.993 7.857 2.490 100062 >> 54.811 1.106 2.488 935737 >> 45.314 3.626 1.095 527513 >> 45.298 2.481 1.089 935614 >> 45.347 6.953 1.085 230443 >> 45.434 8.512 1.105 106383 >> 46.812 7.421 1.127 522370 >> 46.843 3.617 1.127 800607 >> 46.814 2.484 1.130 886855 >> 52.718 3.087 3.558 1034589 >> 52.711 3.554 3.090 1096694 >> 52.624 7.299 3.082 120063 >> 52.583 7.284 3.536 127472 >> 52.690 8.811 3.553 118733 >> 52.734 1.061 3.089 337299 >> 52.721 1.062 3.554 286795 >> 42.875 0.614 3.687 409076 >> 42.936 8.812 3.685 178774 >> 42.867 2.289 3.688 232286 >> 42.867 0.966 3.687 588044 >> 42.863 7.990 3.690 89459 >> 42.928 3.214 3.682 174774 >> 42.867 3.518 3.683 383116 >> 42.895 1.072 3.686 1094564 >> 31.976 3.851 2.282 168629 >> 32.014 8.811 2.286 396243 >> 32.010 1.062 2.282 503021 >> 32.031 0.966 2.283 605816 >> 45.433 0.632 0.968 385549 >> 45.530 8.009 0.969 107907 >> 45.516 7.230 0.965 180583 >> 45.437 3.862 0.978 118792 >> 45.561 8.820 0.972 153850 >> 45.545 3.682 0.962 392913 >> 45.498 2.279 0.964 840522 >> 45.447 2.584 0.967 88323 >> 47.675 1.295 1.080 277798 >> 47.670 8.815 1.083 549666 >> 47.676 2.281 1.083 758089 >> 47.747 1.710 1.072 207061 >> 47.742 3.880 1.082 169741 >> 47.711 3.087 1.071 480709 >> 47.783 7.315 1.070 128498 >> 47.692 3.681 1.077 759900 >> 34.754 0.970 4.250 69533 >> 34.865 8.737 4.254 250867 >> 34.916 1.953 4.252 454373 >> 34.932 3.218 4.251 241212 >> 34.876 8.476 4.266 61978 >> 34.904 2.290 4.260 302268 >> 34.926 1.807 4.255 400495 >> 34.916 2.064 4.256 305992 >> 53.757 8.724 1.960 204136 >> 53.932 3.234 2.063 135623 >> 53.699 3.655 2.055 87009 >> 51.533 8.733 1.785 137883 >> 51.455 8.733 1.836 130115 >> 51.488 4.249 1.797 140224 >> 51.501 4.254 1.817 136312 >> 51.491 3.215 1.783 361646 >> 51.527 3.214 1.838 338887 >> 34.665 8.550 4.043 331272 >> 34.603 2.197 4.043 312711 >> 34.632 2.364 4.046 467318 >> 34.698 2.650 4.044 137969 >> 34.632 1.817 4.045 126042 >> 34.627 1.960 4.046 350039 >> 34.655 8.287 4.029 81180 >> 34.639 8.002 4.045 162323 >> 52.174 1.101 2.195 117098 >> 52.187 8.553 2.199 247525 >> 52.209 8.548 2.371 323710 >> 52.173 4.044 2.369 161664 >> 52.142 2.197 2.367 1879112 >> 52.142 2.364 2.367 3135081 >> 52.188 2.638 2.362 216023 >> 52.109 8.012 2.200 151529 >> 52.062 4.022 2.198 379835 >> 34.006 8.560 2.476 106867 >> 33.967 8.545 2.640 151314 >> 33.906 2.206 2.647 254509 >> 33.983 7.740 2.475 161871 >> 33.921 7.739 2.649 193455 >> 33.924 2.469 2.645 3047977 >> 33.926 2.639 2.472 2513430 >> 33.926 2.645 2.647 7452638 >> 35.674 8.009 4.410 304231 >> 35.639 3.236 4.415 448698 >> 35.721 3.517 4.415 235660 >> 35.654 8.476 4.410 69125 >> 35.652 8.337 4.423 67012 >> 35.648 2.728 4.412 245652 >> 54.529 0.614 3.225 167521 >> 54.448 0.630 3.515 149661 >> 54.495 1.068 3.244 101908 >> 54.525 1.042 3.504 77916 >> 54.390 3.698 3.216 87027 >> 54.529 3.677 3.522 140031 >> 54.508 8.007 3.232 227217 >> 54.534 8.008 3.515 235361 >> 54.481 4.428 3.235 160269 >> 54.513 3.237 3.521 989183 >> 54.527 3.518 3.237 1139548 >> 54.475 8.462 3.516 133556 >> 34.749 8.453 3.939 278811 >> 34.711 2.041 3.937 444510 >> 34.819 2.574 3.940 251447 >> 34.741 8.005 3.935 191368 >> 34.751 2.285 3.937 632331 >> 53.770 8.446 2.289 152128 >> 53.839 3.940 2.045 242494 >> 53.881 3.935 2.304 212442 >> 53.827 2.040 2.295 1672811 >> 53.768 2.567 2.044 248877 >> 53.786 2.575 2.304 352390 >> 54.114 4.140 2.034 206311 >> 53.814 2.289 2.044 3093445 >> 53.819 8.450 2.042 152701 >> 36.713 0.974 2.579 122681 >> 36.730 8.450 2.586 249974 >> 36.712 2.044 2.585 340123 >> 36.671 2.578 2.273 2127373 >> 36.704 2.275 2.581 2403022 >> 36.625 8.440 2.266 122317 >> 33.904 7.996 4.162 273394 >> 33.900 8.292 4.163 168894 >> 54.157 8.003 1.938 281296 >> 54.139 4.163 1.973 344320 >> 54.301 8.319 1.937 144241 >> 43.350 1.656 3.209 2607083 >> 51.042 4.165 1.652 186377 >> 51.065 4.157 1.793 163452 >> 51.083 3.217 1.795 352872 >> 50.954 8.330 1.791 104218 >> 50.996 8.013 1.676 187919 >> 31.576 8.298 4.573 279826 >> 31.713 2.735 4.567 644046 >> 31.711 7.916 4.556 150124 >> 40.929 4.407 2.731 163131 >> 40.843 8.293 2.734 453818 >> 40.958 4.575 2.739 352420 >> 40.796 7.882 2.738 159854 >> 38.113 7.899 4.324 150968 >> 38.175 1.054 4.324 615273 >> 38.126 8.093 4.323 130073 >> 45.630 3.963 4.231 383210 >> 45.764 1.064 4.243 622557 >> 45.267 7.903 1.059 184804 >> 45.247 4.322 1.056 396621 >> 45.247 4.245 1.056 639830 >> 45.314 4.225 1.091 255230 >> 45.615 8.090 4.016 633734 >> 45.565 8.277 4.015 155529 >> 45.229 8.269 3.987 412163 >> 45.229 8.351 3.957 518145 >> 54.177 8.408 4.648 273370 >> 54.224 2.686 4.647 363217 >> 41.300 4.647 2.706 81219 >> 41.300 8.394 2.706 83256 >> 54.229 2.721 4.603 668963 >> 54.188 8.461 4.595 173104 >> 41.079 4.597 2.724 212280 >> 45.712 8.498 3.944 421197 >> 45.283 8.029 3.954 252909 >> 31.189 1.602 4.455 424414 >> 31.199 0.851 4.459 363754 >> 31.199 1.665 4.455 292215 >> 42.451 4.428 1.681 203481 >> 42.356 0.890 1.688 285823 >> 49.433 1.631 0.914 415776 >> 47.303 4.461 0.842 226429 >> 37.599 1.260 4.439 458582 >> 37.631 8.379 4.445 201620 >> 46.183 1.264 4.447 340922 >> 46.187 8.345 4.452 166591 >> 45.607 4.440 1.266 488931 >> 39.843 1.221 4.123 267708 >> 39.817 8.334 4.114 163071 >> 33.710 8.097 4.114 141198 >> 33.654 2.279 4.111 233962 >> 33.506 8.302 4.136 159376 >> 53.960 4.114 2.083 169491 >> 54.029 2.241 1.947 1967833 >> 36.544 4.119 2.294 219255 >> 36.596 8.094 2.262 137682 >> 33.665 8.284 4.124 239890 >> 33.532 1.645 4.143 266016 >> 33.542 1.848 4.138 409485 >> 33.506 8.201 4.136 98869 >> 54.281 8.286 1.873 186399 >> 54.342 4.124 1.840 301777 >> 51.406 4.171 1.624 120649 >> 51.406 3.200 1.624 483578 >> 51.406 3.185 1.691 265051 >> 51.447 4.163 1.697 104993 >> 32.883 8.235 4.192 171305 >> 32.765 2.073 4.205 404820 >> 52.779 8.212 2.088 135263 >> 32.741 8.005 4.253 330875 >> 54.556 4.251 1.802 180095 >> 31.255 8.046 4.286 330777 >> 31.112 1.592 4.314 434856 >> 31.281 0.864 4.294 448255 >> 42.240 4.292 1.684 244381 >> 42.314 0.862 1.548 165123 >> 42.218 4.298 1.572 340672 >> 42.235 0.898 1.571 333456 >> 42.320 8.018 1.686 179650 >> 47.171 4.292 0.863 295269 >> 32.103 8.045 4.295 150583 >> 32.178 8.380 4.295 552252 >> 54.524 8.354 4.564 93081 >> 54.530 2.039 4.556 159219 >> 54.562 2.291 4.555 130475 >> 54.427 3.717 4.554 464891 >> 54.429 3.777 4.551 468771 >> 53.485 4.558 1.892 105550 >> 53.554 4.555 2.039 144577 >> 53.543 2.281 1.898 290268 >> 39.242 2.302 4.403 320855 >> 39.265 1.972 4.405 226309 >> 31.983 1.937 2.297 2481505 >> 50.579 4.553 3.687 322448 >> 50.503 4.548 3.784 322771 >> 50.650 2.291 3.690 84000 >> 50.478 2.305 3.788 101210 >> 50.530 2.026 3.687 441474 >> 50.558 2.023 3.787 477445 >> 51.293 2.279 2.003 608429 >> 51.346 3.676 2.007 319189 >> 51.346 3.785 2.008 260135 >> 51.286 2.009 2.010 40909216 >> 32.692 2.012 4.231 453022 >> 32.720 2.253 4.235 223661 >> 32.681 8.361 4.229 283881 >> 36.206 4.199 2.278 182033 >> 32.660 1.873 4.259 436338 >> 54.557 4.255 1.879 308733 >> 32.712 8.507 4.234 263918 >> 54.888 4.274 1.607 178256 >> 32.655 8.151 4.243 142806 >> 54.114 8.092 2.032 139907 >> 42.195 4.329 1.645 244274 >> 42.216 0.905 1.634 170940 >> 34.140 4.475 4.475 18281800 >> 39.884 3.872 3.873 57064984 >> 51.155 1.169 1.454 1779831 >> 51.194 1.454 1.178 1528562 >> 51.067 0.843 1.204 507307 >> 41.453 1.861 0.888 339001 >> 41.617 1.143 0.881 841263 >> 32.507 1.578 4.193 147038 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 C 13 HC 1 4522 . . . 11017 2 >> 2 H 1 H 2 8692 . . . 11017 2 >> 3 H 1 'HC aliph' 1 12001 . . . 11017 2 >> >> stop_ >> >>save_ >> ; save_ save_c13_noesy_arom_spectra_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY arom' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C 'HC arom' 2 H H 3 H 'HC arom' stop_ _Sample_label $CN_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_c13_noesy_arom_spectra_peak_list >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode c13_noesy_arom_spectra_peak_list >> _Spectral_peak_list.Entry_ID 11017 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $CN_sample >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 13 >> _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY arom' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >> w1 w2 w3 Data Height >> >> 124.265 1.714 6.766 134871 >> 124.277 2.228 6.759 89755 >> 129.660 7.218 7.217 2865148 >> 129.624 7.428 7.217 842388 >> 132.483 2.770 7.476 102657 >> 132.350 2.924 7.473 147875 >> 132.370 1.106 7.470 138741 >> 131.654 7.222 7.436 503674 >> 131.743 7.439 7.435 3088656 >> 134.218 1.914 7.187 106263 >> 134.243 7.673 7.192 127763 >> 134.150 2.985 7.192 246659 >> 134.247 7.185 7.189 7676415 >> 134.219 6.739 7.190 834769 >> 134.305 1.563 7.185 114760 >> 134.227 1.081 7.188 123673 >> 117.881 4.094 6.743 92157 >> 117.770 1.893 6.737 89080 >> 117.764 7.185 6.739 862519 >> 117.717 1.088 6.734 88312 >> 117.869 3.741 6.744 159912 >> 127.057 3.069 7.099 171994 >> 127.090 7.098 7.102 3918229 >> 127.113 10.039 7.097 240192 >> 120.762 7.402 7.403 1220401 >> 124.198 6.763 6.768 1955048 >> 124.198 7.315 6.767 149105 >> 114.883 10.037 7.310 99658 >> 114.896 6.760 7.318 238308 >> 114.817 7.315 7.317 2898154 >> 121.252 6.659 6.657 767341 >> 124.266 1.070 6.940 221977 >> 124.297 7.832 6.931 81888 >> 124.265 6.936 6.938 3766800 >> 124.260 10.085 6.938 361944 >> 119.960 1.692 7.300 70441 >> 119.974 0.982 7.298 185871 >> 120.071 3.120 7.301 79985 >> 119.985 7.293 7.295 1251111 >> 123.428 7.394 5.881 65568 >> 123.327 0.881 5.884 103706 >> 123.416 5.874 5.878 2573268 >> 123.367 7.077 5.874 235777 >> 123.455 6.453 5.876 268787 >> 114.653 7.467 7.079 149035 >> 114.895 2.875 7.089 80018 >> 114.843 0.501 7.087 103783 >> 114.821 10.080 7.086 120420 >> 114.695 5.872 7.078 330631 >> 114.689 7.080 7.082 3099828 >> 120.745 1.692 6.458 132017 >> 120.737 5.875 6.455 115232 >> 120.806 6.455 6.457 1510677 >> 120.781 0.844 6.450 94413 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 C 13 'HC arom' 1 5652 . . . 11017 3 >> 2 H 1 H 2 8692 . . . 11017 3 >> 3 H 1 'HC arom' 1 12001 . . . 11017 3 >> >> stop_ >> >>save_ >> ; save_