data_16072 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of SSP0047 from Staphylococcus saprophyticus. Northeast Structural Genomics Consortium Target SyR6. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Ding Keyang . . 3 Chen Chen X. . 4 Jiang Mei . . 5 Ciccosanti Colleen . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _BMRB_accession_number 16072 _BMRB_flat_file_name bmr16072.str _Entry_type new _Submission_date 2008-12-19 _Accession_date 2008-12-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 858 '13C chemical shifts' 547 '15N chemical shifts' 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-17 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of SSP0047 from Staphylococcus saprophyticus. Northeast Structural Genomics Consortium Target SyR6.' _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 Ding Keyang . . 3 Chen Chen X. . 4 Jiang Mei . . 5 Ciccosanti Colleen . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael C. . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _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 PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $protein stop_ _System_molecular_weight 13320 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass 13320 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MTLELQLKHYITNLFNLPRD EKWECESIEEVADDILPDQY VRLGPLSNKILQTNTYYSDT LHKSNIYPFILYYQKQLIAI GFIDENHDMDFLYLHNTVMP LLDQRYLLTGGQLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 GLU 5 LEU 6 GLN 7 LEU 8 LYS 9 HIS 10 TYR 11 ILE 12 THR 13 ASN 14 LEU 15 PHE 16 ASN 17 LEU 18 PRO 19 ARG 20 ASP 21 GLU 22 LYS 23 TRP 24 GLU 25 CYS 26 GLU 27 SER 28 ILE 29 GLU 30 GLU 31 VAL 32 ALA 33 ASP 34 ASP 35 ILE 36 LEU 37 PRO 38 ASP 39 GLN 40 TYR 41 VAL 42 ARG 43 LEU 44 GLY 45 PRO 46 LEU 47 SER 48 ASN 49 LYS 50 ILE 51 LEU 52 GLN 53 THR 54 ASN 55 THR 56 TYR 57 TYR 58 SER 59 ASP 60 THR 61 LEU 62 HIS 63 LYS 64 SER 65 ASN 66 ILE 67 TYR 68 PRO 69 PHE 70 ILE 71 LEU 72 TYR 73 TYR 74 GLN 75 LYS 76 GLN 77 LEU 78 ILE 79 ALA 80 ILE 81 GLY 82 PHE 83 ILE 84 ASP 85 GLU 86 ASN 87 HIS 88 ASP 89 MET 90 ASP 91 PHE 92 LEU 93 TYR 94 LEU 95 HIS 96 ASN 97 THR 98 VAL 99 MET 100 PRO 101 LEU 102 LEU 103 ASP 104 GLN 105 ARG 106 TYR 107 LEU 108 LEU 109 THR 110 GLY 111 GLY 112 GLN 113 LEU 114 GLU 115 HIS 116 HIS 117 HIS 118 HIS 119 HIS 120 HIS stop_ _Sequence_homology_query_date 2009-05-04 _Sequence_homology_query_revised_last_date 2009-02-21 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 2KCD "Solution Nmr Structure Of Ssp0047 From Staphylococcus Saprophyticus. Northeast Structural Genomics Consortium Target Syr6" 100.00 120 100.00 100.00 5.47e-64 DBJ BAE17192 "hypothetical protein [Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305]" 93.33 112 100.00 100.00 3.52e-59 REF YP_300137 "hypothetical protein SSP0047 [Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305]" 93.33 112 100.00 100.00 3.52e-59 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 _Details $protein 'Staphylococcus saprophyticus' 29385 Bacteria . Staphylococcus saprophyticus SSP0047 'uncharacterized protein' 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 $protein 'recombinant technology' . Escherichia coli 'BL21(DE3) pMGK' pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution _Details 'slow precipitator' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $protein 0.3 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $protein 0.3 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution _Details 'slow precipitator' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $protein 0.3 mM '[U-5% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version linux9 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 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 2.20 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 5.0 loop_ _Vendor _Address _Electronic_address '(PDBStat) R. Tejero, G.T. Montelione' . . 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_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC_sample save_ save_4D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_sample_in_D2O save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC_sample_in_D2O save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5_sample save_ save_3D_CBCACOCAHA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACOCAHA' _Sample_label $NC_sample_in_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 0.5 K pH 6.5 0.1 pH pressure 1 . atm 'ionic strength' 100 5 mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $NC_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein _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 4.30 0.02 1 2 2 2 THR HB H 4.62 0.02 1 3 2 2 THR HG2 H 1.32 0.02 1 4 2 2 THR C C 174.8 0.2 1 5 2 2 THR CA C 61.1 0.2 1 6 2 2 THR CB C 70.4 0.2 1 7 2 2 THR CG2 C 21.9 0.2 1 8 3 3 LEU H H 8.76 0.02 1 9 3 3 LEU HA H 4.11 0.02 1 10 3 3 LEU HB2 H 1.61 0.02 2 11 3 3 LEU HB3 H 1.68 0.02 2 12 3 3 LEU HD1 H 0.90 0.02 2 13 3 3 LEU HD2 H 0.92 0.02 2 14 3 3 LEU HG H 1.58 0.02 1 15 3 3 LEU C C 178.3 0.2 1 16 3 3 LEU CA C 57.8 0.2 1 17 3 3 LEU CB C 41.6 0.2 1 18 3 3 LEU CD1 C 23.7 0.02 2 19 3 3 LEU CD2 C 25.5 0.02 2 20 3 3 LEU CG C 27.1 0.2 1 21 3 3 LEU N N 123.6 0.2 1 22 4 4 GLU H H 8.74 0.02 1 23 4 4 GLU HA H 3.67 0.02 1 24 4 4 GLU HB2 H 1.92 0.02 2 25 4 4 GLU HB3 H 2.06 0.02 2 26 4 4 GLU HG2 H 2.14 0.02 2 27 4 4 GLU HG3 H 2.14 0.02 2 28 4 4 GLU C C 177.9 0.2 1 29 4 4 GLU CA C 60.0 0.2 1 30 4 4 GLU CB C 29.2 0.2 1 31 4 4 GLU CG C 36.4 0.2 1 32 4 4 GLU N N 116.5 0.2 1 33 5 5 LEU H H 7.34 0.02 1 34 5 5 LEU HA H 3.90 0.02 1 35 5 5 LEU HB2 H 1.43 0.02 2 36 5 5 LEU HB3 H 1.65 0.02 2 37 5 5 LEU HD1 H 0.82 0.02 1 38 5 5 LEU HD2 H 0.73 0.02 1 39 5 5 LEU HG H 1.41 0.02 1 40 5 5 LEU C C 178.9 0.2 1 41 5 5 LEU CA C 56.9 0.2 1 42 5 5 LEU CB C 41.2 0.2 1 43 5 5 LEU CD1 C 24.6 0.02 1 44 5 5 LEU CD2 C 23.3 0.02 1 45 5 5 LEU CG C 27.0 0.2 1 46 5 5 LEU N N 120.5 0.2 1 47 6 6 GLN H H 8.35 0.02 1 48 6 6 GLN HA H 3.97 0.02 1 49 6 6 GLN HB2 H 2.04 0.02 2 50 6 6 GLN HB3 H 2.04 0.02 2 51 6 6 GLN HG2 H 2.25 0.02 2 52 6 6 GLN HG3 H 2.36 0.02 2 53 6 6 GLN C C 179.7 0.2 1 54 6 6 GLN CA C 59.1 0.2 1 55 6 6 GLN CB C 29.1 0.2 1 56 6 6 GLN CG C 34.5 0.2 1 57 6 6 GLN N N 120.8 0.2 1 58 7 7 LEU H H 8.62 0.02 1 59 7 7 LEU HA H 4.01 0.02 1 60 7 7 LEU HB2 H 1.24 0.02 2 61 7 7 LEU HB3 H 2.03 0.02 2 62 7 7 LEU HD1 H 0.96 0.02 1 63 7 7 LEU HD2 H 0.95 0.02 1 64 7 7 LEU HG H 1.57 0.02 1 65 7 7 LEU C C 176.9 0.2 1 66 7 7 LEU CA C 57.8 0.2 1 67 7 7 LEU CB C 41.7 0.2 1 68 7 7 LEU CD1 C 22.5 0.02 1 69 7 7 LEU CD2 C 26.7 0.02 1 70 7 7 LEU CG C 27.2 0.2 1 71 7 7 LEU N N 121.0 0.2 1 72 8 8 LYS H H 7.75 0.02 1 73 8 8 LYS HA H 3.57 0.02 1 74 8 8 LYS HB2 H 0.80 0.02 2 75 8 8 LYS HB3 H 1.37 0.02 2 76 8 8 LYS HD2 H 0.50 0.02 2 77 8 8 LYS HD3 H 0.91 0.02 2 78 8 8 LYS HE2 H 1.67 0.02 2 79 8 8 LYS HE3 H 2.02 0.02 2 80 8 8 LYS HG2 H 0.36 0.02 2 81 8 8 LYS HG3 H -0.93 0.02 2 82 8 8 LYS C C 179.4 0.2 1 83 8 8 LYS CA C 59.0 0.2 1 84 8 8 LYS CB C 32.4 0.2 1 85 8 8 LYS CD C 29.6 0.2 1 86 8 8 LYS CE C 41.4 0.2 1 87 8 8 LYS CG C 23.9 0.2 1 88 8 8 LYS N N 119.7 0.2 1 89 9 9 HIS H H 8.52 0.02 1 90 9 9 HIS HA H 4.05 0.02 1 91 9 9 HIS HB2 H 3.13 0.02 2 92 9 9 HIS HB3 H 3.13 0.02 2 93 9 9 HIS C C 176.5 0.2 1 94 9 9 HIS CA C 59.4 0.2 1 95 9 9 HIS CB C 29.9 0.2 1 96 9 9 HIS N N 120.5 0.2 1 97 10 10 TYR H H 7.99 0.02 1 98 10 10 TYR HA H 4.16 0.02 1 99 10 10 TYR HB2 H 2.99 0.02 2 100 10 10 TYR HB3 H 3.27 0.02 2 101 10 10 TYR HD1 H 6.93 0.02 3 102 10 10 TYR HD2 H 6.93 0.02 3 103 10 10 TYR HE1 H 6.69 0.02 3 104 10 10 TYR HE2 H 6.69 0.02 3 105 10 10 TYR C C 177.4 0.2 1 106 10 10 TYR CA C 61.8 0.2 1 107 10 10 TYR CB C 39.5 0.2 1 108 10 10 TYR CD1 C 132.4 0.02 3 109 10 10 TYR CD2 C 132.4 0.02 3 110 10 10 TYR CE1 C 118.5 0.02 3 111 10 10 TYR CE2 C 118.5 0.02 3 112 10 10 TYR N N 119.2 0.2 1 113 11 11 ILE H H 8.71 0.02 1 114 11 11 ILE HA H 3.54 0.02 1 115 11 11 ILE HB H 2.47 0.02 1 116 11 11 ILE HD1 H 0.58 0.02 1 117 11 11 ILE HG12 H 1.42 0.02 2 118 11 11 ILE HG13 H 2.03 0.02 2 119 11 11 ILE HG2 H 0.90 0.02 1 120 11 11 ILE CA C 61.6 0.2 1 121 11 11 ILE CB C 36.2 0.2 1 122 11 11 ILE CD1 C 9.4 0.2 1 123 11 11 ILE CG1 C 27.7 0.2 1 124 11 11 ILE CG2 C 17.2 0.2 1 125 11 11 ILE N N 118.9 0.2 1 126 12 12 THR HA H 3.84 0.02 1 127 12 12 THR HB H 4.17 0.02 1 128 12 12 THR HG2 H 1.26 0.02 1 129 12 12 THR C C 176.9 0.2 1 130 12 12 THR CA C 66.4 0.2 1 131 12 12 THR CB C 68.3 0.2 1 132 12 12 THR CG2 C 22.3 0.2 1 133 13 13 ASN H H 7.44 0.02 1 134 13 13 ASN HA H 4.42 0.02 1 135 13 13 ASN HB2 H 2.58 0.02 2 136 13 13 ASN HB3 H 2.69 0.02 2 137 13 13 ASN HD21 H 7.55 0.02 1 138 13 13 ASN HD22 H 6.66 0.02 1 139 13 13 ASN C C 176.7 0.2 1 140 13 13 ASN CA C 55.9 0.2 1 141 13 13 ASN CB C 38.6 0.2 1 142 13 13 ASN CG C 176.2 0.2 1 143 13 13 ASN N N 118.3 0.2 1 144 13 13 ASN ND2 N 113.3 0.2 1 145 14 14 LEU H H 7.89 0.02 1 146 14 14 LEU HA H 3.66 0.02 1 147 14 14 LEU HB2 H 0.72 0.02 2 148 14 14 LEU HB3 H 1.04 0.02 2 149 14 14 LEU HD1 H 0.48 0.02 1 150 14 14 LEU HD2 H 0.36 0.02 1 151 14 14 LEU HG H 0.17 0.02 1 152 14 14 LEU C C 177.9 0.2 1 153 14 14 LEU CA C 57.6 0.2 1 154 14 14 LEU CB C 42.6 0.2 1 155 14 14 LEU CD1 C 22.5 0.02 1 156 14 14 LEU CD2 C 25.9 0.02 1 157 14 14 LEU CG C 25.9 0.2 1 158 14 14 LEU N N 122.1 0.2 1 159 15 15 PHE H H 7.67 0.02 1 160 15 15 PHE HA H 4.49 0.02 1 161 15 15 PHE HB2 H 2.36 0.02 2 162 15 15 PHE HB3 H 3.28 0.02 2 163 15 15 PHE HD1 H 7.14 0.02 3 164 15 15 PHE HD2 H 7.14 0.02 3 165 15 15 PHE HE1 H 6.74 0.02 3 166 15 15 PHE HE2 H 6.74 0.02 3 167 15 15 PHE C C 173.8 0.2 1 168 15 15 PHE CA C 57.9 0.2 1 169 15 15 PHE CB C 38.9 0.2 1 170 15 15 PHE CD1 C 131.1 0.02 3 171 15 15 PHE CD2 C 131.1 0.02 3 172 15 15 PHE CE1 C 131.2 0.02 3 173 15 15 PHE CE2 C 131.2 0.02 3 174 15 15 PHE N N 111.8 0.2 1 175 16 16 ASN H H 7.45 0.02 1 176 16 16 ASN HA H 4.42 0.02 1 177 16 16 ASN HB2 H 2.59 0.02 2 178 16 16 ASN HB3 H 3.12 0.02 2 179 16 16 ASN HD21 H 7.54 0.02 1 180 16 16 ASN HD22 H 6.73 0.02 1 181 16 16 ASN C C 174.2 0.2 1 182 16 16 ASN CA C 54.1 0.2 1 183 16 16 ASN CB C 36.5 0.2 1 184 16 16 ASN CG C 178.3 0.2 1 185 16 16 ASN N N 118.5 0.2 1 186 16 16 ASN ND2 N 112.0 0.2 1 187 17 17 LEU H H 8.41 0.02 1 188 17 17 LEU HA H 4.63 0.02 1 189 17 17 LEU HB2 H 1.41 0.02 2 190 17 17 LEU HB3 H 1.81 0.02 2 191 17 17 LEU HD1 H 0.79 0.02 1 192 17 17 LEU HD2 H 0.67 0.02 1 193 17 17 LEU HG H 1.53 0.02 1 194 17 17 LEU CA C 52.3 0.2 1 195 17 17 LEU CB C 41.0 0.2 1 196 17 17 LEU CD1 C 26.3 0.02 1 197 17 17 LEU CD2 C 21.5 0.02 1 198 17 17 LEU CG C 26.7 0.2 1 199 17 17 LEU N N 118.7 0.2 1 200 18 18 PRO HA H 4.38 0.02 1 201 18 18 PRO HB2 H 1.92 0.02 2 202 18 18 PRO HB3 H 2.33 0.02 2 203 18 18 PRO HD2 H 3.59 0.02 2 204 18 18 PRO HD3 H 3.80 0.02 2 205 18 18 PRO HG2 H 2.03 0.02 2 206 18 18 PRO HG3 H 2.11 0.02 2 207 18 18 PRO C C 178.6 0.2 1 208 18 18 PRO CA C 63.1 0.2 1 209 18 18 PRO CB C 31.8 0.2 1 210 18 18 PRO CD C 50.3 0.2 1 211 18 18 PRO CG C 28.0 0.2 1 212 19 19 ARG H H 8.65 0.02 1 213 19 19 ARG HA H 3.82 0.02 1 214 19 19 ARG HB2 H 1.72 0.02 2 215 19 19 ARG HB3 H 1.77 0.02 2 216 19 19 ARG HD2 H 3.10 0.02 2 217 19 19 ARG HD3 H 3.10 0.02 2 218 19 19 ARG HG2 H 1.63 0.02 2 219 19 19 ARG HG3 H 1.63 0.02 2 220 19 19 ARG C C 176.5 0.2 1 221 19 19 ARG CA C 58.1 0.2 1 222 19 19 ARG CB C 30.3 0.2 1 223 19 19 ARG CD C 42.5 0.2 1 224 19 19 ARG CG C 27.3 0.2 1 225 19 19 ARG N N 124.6 0.2 1 226 20 20 ASP H H 8.39 0.02 1 227 20 20 ASP HA H 4.55 0.02 1 228 20 20 ASP HB2 H 2.64 0.02 2 229 20 20 ASP HB3 H 2.64 0.02 2 230 20 20 ASP C C 175.7 0.2 1 231 20 20 ASP CA C 53.0 0.2 1 232 20 20 ASP CB C 40.4 0.2 1 233 20 20 ASP N N 114.3 0.2 1 234 21 21 GLU H H 6.78 0.02 1 235 21 21 GLU HA H 4.15 0.02 1 236 21 21 GLU HB2 H 1.98 0.02 2 237 21 21 GLU HB3 H 2.21 0.02 2 238 21 21 GLU HG2 H 2.43 0.02 2 239 21 21 GLU HG3 H 2.65 0.02 2 240 21 21 GLU C C 175.4 0.2 1 241 21 21 GLU CA C 56.2 0.2 1 242 21 21 GLU CB C 31.6 0.2 1 243 21 21 GLU CG C 36.5 0.2 1 244 21 21 GLU N N 121.6 0.2 1 245 22 22 LYS H H 8.86 0.02 1 246 22 22 LYS HA H 4.16 0.02 1 247 22 22 LYS HB2 H 1.87 0.02 2 248 22 22 LYS HB3 H 1.87 0.02 2 249 22 22 LYS HD2 H 1.68 0.02 2 250 22 22 LYS HD3 H 1.73 0.02 2 251 22 22 LYS HE2 H 3.01 0.02 2 252 22 22 LYS HE3 H 3.01 0.02 2 253 22 22 LYS HG2 H 1.35 0.02 2 254 22 22 LYS HG3 H 1.46 0.02 2 255 22 22 LYS C C 176.1 0.2 1 256 22 22 LYS CA C 57.2 0.2 1 257 22 22 LYS CB C 33.0 0.2 1 258 22 22 LYS CD C 29.0 0.2 1 259 22 22 LYS CE C 41.9 0.2 1 260 22 22 LYS CG C 24.7 0.2 1 261 22 22 LYS N N 128.9 0.2 1 262 23 23 TRP H H 8.75 0.02 1 263 23 23 TRP HA H 5.40 0.02 1 264 23 23 TRP HB2 H 3.19 0.02 2 265 23 23 TRP HB3 H 3.28 0.02 2 266 23 23 TRP HD1 H 6.94 0.02 1 267 23 23 TRP HE1 H 10.68 0.02 1 268 23 23 TRP HE3 H 7.16 0.02 1 269 23 23 TRP HH2 H 6.74 0.02 1 270 23 23 TRP HZ2 H 7.05 0.02 1 271 23 23 TRP HZ3 H 6.32 0.02 1 272 23 23 TRP C C 176.5 0.2 1 273 23 23 TRP CA C 54.6 0.2 1 274 23 23 TRP CB C 31.1 0.2 1 275 23 23 TRP CD1 C 124.1 0.2 1 276 23 23 TRP CE3 C 121.8 0.2 1 277 23 23 TRP CH2 C 123.4 0.2 1 278 23 23 TRP CZ2 C 113.8 0.2 1 279 23 23 TRP CZ3 C 119.0 0.2 1 280 23 23 TRP N N 126.1 0.2 1 281 23 23 TRP NE1 N 129.6 0.2 1 282 24 24 GLU H H 9.04 0.02 1 283 24 24 GLU HA H 4.59 0.02 1 284 24 24 GLU HB2 H 1.05 0.02 2 285 24 24 GLU HB3 H 1.88 0.02 2 286 24 24 GLU HG2 H 2.13 0.02 2 287 24 24 GLU HG3 H 2.18 0.02 2 288 24 24 GLU C C 174.1 0.2 1 289 24 24 GLU CA C 54.2 0.2 1 290 24 24 GLU CB C 31.6 0.2 1 291 24 24 GLU CG C 35.8 0.2 1 292 24 24 GLU N N 122.7 0.2 1 293 25 25 CYS H H 8.74 0.02 1 294 25 25 CYS HA H 4.87 0.02 1 295 25 25 CYS HB2 H 2.61 0.02 2 296 25 25 CYS HB3 H 2.67 0.02 2 297 25 25 CYS C C 174.4 0.2 1 298 25 25 CYS CA C 57.2 0.2 1 299 25 25 CYS CB C 30.2 0.2 1 300 25 25 CYS N N 119.9 0.2 1 301 26 26 GLU H H 9.22 0.02 1 302 26 26 GLU HA H 4.74 0.02 1 303 26 26 GLU HB2 H 1.95 0.02 2 304 26 26 GLU HB3 H 2.13 0.02 2 305 26 26 GLU HG2 H 2.13 0.02 2 306 26 26 GLU HG3 H 2.13 0.02 2 307 26 26 GLU C C 175.0 0.2 1 308 26 26 GLU CA C 55.1 0.2 1 309 26 26 GLU CB C 31.7 0.2 1 310 26 26 GLU CG C 36.4 0.2 1 311 26 26 GLU N N 131.2 0.2 1 312 27 27 SER H H 8.90 0.02 1 313 27 27 SER HA H 5.75 0.02 1 314 27 27 SER HB2 H 3.62 0.02 2 315 27 27 SER HB3 H 3.84 0.02 2 316 27 27 SER C C 173.6 0.2 1 317 27 27 SER CA C 56.7 0.2 1 318 27 27 SER CB C 64.2 0.2 1 319 27 27 SER N N 125.1 0.2 1 320 28 28 ILE H H 8.54 0.02 1 321 28 28 ILE HA H 4.68 0.02 1 322 28 28 ILE HB H 1.86 0.02 1 323 28 28 ILE HD1 H 0.79 0.02 1 324 28 28 ILE HG12 H 1.06 0.02 2 325 28 28 ILE HG13 H 1.28 0.02 2 326 28 28 ILE HG2 H 0.86 0.02 1 327 28 28 ILE C C 174.1 0.2 1 328 28 28 ILE CA C 59.8 0.2 1 329 28 28 ILE CB C 42.7 0.2 1 330 28 28 ILE CD1 C 13.6 0.2 1 331 28 28 ILE CG1 C 26.5 0.2 1 332 28 28 ILE CG2 C 17.7 0.2 1 333 28 28 ILE N N 123.2 0.2 1 334 29 29 GLU H H 8.43 0.02 1 335 29 29 GLU HA H 5.43 0.02 1 336 29 29 GLU HB2 H 1.77 0.02 2 337 29 29 GLU HB3 H 1.91 0.02 2 338 29 29 GLU HG2 H 2.09 0.02 2 339 29 29 GLU HG3 H 2.38 0.02 2 340 29 29 GLU C C 176.0 0.2 1 341 29 29 GLU CA C 55.6 0.2 1 342 29 29 GLU CB C 31.2 0.2 1 343 29 29 GLU CG C 37.6 0.2 1 344 29 29 GLU N N 123.9 0.2 1 345 30 30 GLU H H 8.85 0.02 1 346 30 30 GLU HA H 4.73 0.02 1 347 30 30 GLU HB2 H 1.63 0.02 2 348 30 30 GLU HB3 H 1.94 0.02 2 349 30 30 GLU HG2 H 2.09 0.02 2 350 30 30 GLU HG3 H 2.17 0.02 2 351 30 30 GLU C C 174.3 0.2 1 352 30 30 GLU CA C 54.7 0.2 1 353 30 30 GLU CB C 34.4 0.2 1 354 30 30 GLU CG C 35.4 0.2 1 355 30 30 GLU N N 121.9 0.2 1 356 31 31 VAL H H 9.26 0.02 1 357 31 31 VAL HA H 4.25 0.02 1 358 31 31 VAL HB H 2.01 0.02 1 359 31 31 VAL HG1 H 0.97 0.02 1 360 31 31 VAL HG2 H 1.00 0.02 1 361 31 31 VAL C C 177.7 0.2 1 362 31 31 VAL CA C 62.5 0.2 1 363 31 31 VAL CB C 31.8 0.2 1 364 31 31 VAL CG1 C 21.5 0.02 1 365 31 31 VAL CG2 C 22.2 0.02 1 366 31 31 VAL N N 124.5 0.2 1 367 32 32 ALA H H 9.25 0.02 1 368 32 32 ALA HA H 3.71 0.02 1 369 32 32 ALA HB H 1.43 0.02 1 370 32 32 ALA C C 178.6 0.2 1 371 32 32 ALA CA C 55.8 0.2 1 372 32 32 ALA CB C 19.4 0.2 1 373 32 32 ALA N N 129.9 0.2 1 374 33 33 ASP H H 9.51 0.02 1 375 33 33 ASP HA H 4.18 0.02 1 376 33 33 ASP HB2 H 2.31 0.02 2 377 33 33 ASP HB3 H 2.57 0.02 2 378 33 33 ASP C C 176.3 0.2 1 379 33 33 ASP CA C 54.6 0.2 1 380 33 33 ASP CB C 39.2 0.2 1 381 33 33 ASP N N 110.7 0.2 1 382 34 34 ASP H H 7.83 0.02 1 383 34 34 ASP HA H 4.65 0.02 1 384 34 34 ASP HB2 H 2.78 0.02 2 385 34 34 ASP HB3 H 2.78 0.02 2 386 34 34 ASP C C 176.3 0.2 1 387 34 34 ASP CA C 55.1 0.2 1 388 34 34 ASP CB C 41.0 0.2 1 389 34 34 ASP N N 114.7 0.2 1 390 35 35 ILE H H 7.29 0.02 1 391 35 35 ILE HA H 4.49 0.02 1 392 35 35 ILE HB H 1.64 0.02 1 393 35 35 ILE HD1 H 0.64 0.02 1 394 35 35 ILE HG12 H 0.96 0.02 2 395 35 35 ILE HG13 H 1.20 0.02 2 396 35 35 ILE HG2 H 0.72 0.02 1 397 35 35 ILE C C 174.1 0.2 1 398 35 35 ILE CA C 60.7 0.2 1 399 35 35 ILE CB C 40.6 0.2 1 400 35 35 ILE CD1 C 14.3 0.2 1 401 35 35 ILE CG1 C 26.9 0.2 1 402 35 35 ILE CG2 C 17.9 0.2 1 403 35 35 ILE N N 113.4 0.2 1 404 36 36 LEU H H 7.73 0.02 1 405 36 36 LEU HA H 4.80 0.02 1 406 36 36 LEU HB2 H 1.05 0.02 2 407 36 36 LEU HB3 H 1.62 0.02 2 408 36 36 LEU HD1 H 0.63 0.02 1 409 36 36 LEU HD2 H 0.80 0.02 1 410 36 36 LEU HG H 1.51 0.02 1 411 36 36 LEU CA C 52.2 0.2 1 412 36 36 LEU CB C 42.7 0.2 1 413 36 36 LEU CD1 C 26.8 0.02 1 414 36 36 LEU CD2 C 23.4 0.02 1 415 36 36 LEU CG C 27.3 0.2 1 416 36 36 LEU N N 120.4 0.2 1 417 37 37 PRO HA H 4.44 0.02 1 418 37 37 PRO HB2 H 1.83 0.02 2 419 37 37 PRO HB3 H 2.59 0.02 2 420 37 37 PRO HD2 H 3.57 0.02 2 421 37 37 PRO HD3 H 4.44 0.02 2 422 37 37 PRO HG2 H 2.36 0.02 2 423 37 37 PRO HG3 H 2.50 0.02 2 424 37 37 PRO C C 177.1 0.2 1 425 37 37 PRO CA C 63.1 0.2 1 426 37 37 PRO CB C 32.7 0.2 1 427 37 37 PRO CD C 51.2 0.2 1 428 37 37 PRO CG C 28.2 0.2 1 429 38 38 ASP H H 8.69 0.02 1 430 38 38 ASP HA H 4.23 0.02 1 431 38 38 ASP HB2 H 2.53 0.02 2 432 38 38 ASP HB3 H 2.75 0.02 2 433 38 38 ASP C C 177.8 0.2 1 434 38 38 ASP CA C 57.9 0.2 1 435 38 38 ASP CB C 42.2 0.2 1 436 38 38 ASP N N 123.8 0.2 1 437 39 39 GLN H H 9.08 0.02 1 438 39 39 GLN HA H 3.99 0.02 1 439 39 39 GLN HB2 H 1.68 0.02 2 440 39 39 GLN HB3 H 1.82 0.02 2 441 39 39 GLN HE21 H 7.01 0.02 1 442 39 39 GLN HE22 H 6.86 0.02 1 443 39 39 GLN HG2 H 1.37 0.02 2 444 39 39 GLN HG3 H 1.37 0.02 2 445 39 39 GLN C C 176.4 0.2 1 446 39 39 GLN CA C 58.0 0.2 1 447 39 39 GLN CB C 27.3 0.2 1 448 39 39 GLN CD C 179.5 0.2 1 449 39 39 GLN CG C 31.8 0.2 1 450 39 39 GLN N N 115.1 0.2 1 451 39 39 GLN NE2 N 111.3 0.2 1 452 40 40 TYR H H 7.51 0.02 1 453 40 40 TYR HA H 4.73 0.02 1 454 40 40 TYR HB2 H 2.36 0.02 2 455 40 40 TYR HB3 H 3.04 0.02 2 456 40 40 TYR HD1 H 6.80 0.02 3 457 40 40 TYR HD2 H 6.80 0.02 3 458 40 40 TYR HE1 H 6.70 0.02 3 459 40 40 TYR HE2 H 6.70 0.02 3 460 40 40 TYR C C 174.2 0.2 1 461 40 40 TYR CA C 57.0 0.2 1 462 40 40 TYR CB C 39.4 0.2 1 463 40 40 TYR CD1 C 131.8 0.02 3 464 40 40 TYR CD2 C 131.8 0.02 3 465 40 40 TYR CE1 C 117.5 0.02 3 466 40 40 TYR CE2 C 117.5 0.02 3 467 40 40 TYR N N 116.8 0.2 1 468 41 41 VAL H H 7.37 0.02 1 469 41 41 VAL HA H 4.00 0.02 1 470 41 41 VAL HB H 1.82 0.02 1 471 41 41 VAL HG1 H 0.66 0.02 1 472 41 41 VAL HG2 H 0.67 0.02 1 473 41 41 VAL C C 175.4 0.2 1 474 41 41 VAL CA C 62.8 0.2 1 475 41 41 VAL CB C 34.3 0.2 1 476 41 41 VAL CG1 C 21.9 0.02 1 477 41 41 VAL CG2 C 22.7 0.02 1 478 41 41 VAL N N 116.1 0.2 1 479 42 42 ARG H H 7.99 0.02 1 480 42 42 ARG HA H 3.97 0.02 1 481 42 42 ARG HB2 H 1.69 0.02 2 482 42 42 ARG HB3 H 1.85 0.02 2 483 42 42 ARG HD2 H 3.16 0.02 2 484 42 42 ARG HD3 H 3.16 0.02 2 485 42 42 ARG HG2 H 1.57 0.02 2 486 42 42 ARG HG3 H 1.57 0.02 2 487 42 42 ARG C C 176.6 0.2 1 488 42 42 ARG CA C 58.5 0.2 1 489 42 42 ARG CB C 29.7 0.2 1 490 42 42 ARG CD C 42.8 0.2 1 491 42 42 ARG CG C 27.0 0.2 1 492 42 42 ARG N N 120.9 0.2 1 493 43 43 LEU H H 8.93 0.02 1 494 43 43 LEU HA H 4.06 0.02 1 495 43 43 LEU HB2 H 1.66 0.02 2 496 43 43 LEU HB3 H 1.88 0.02 2 497 43 43 LEU HD1 H 0.87 0.02 1 498 43 43 LEU HD2 H 0.86 0.02 1 499 43 43 LEU HG H 1.47 0.02 1 500 43 43 LEU C C 176.2 0.2 1 501 43 43 LEU CA C 56.1 0.2 1 502 43 43 LEU CB C 40.1 0.2 1 503 43 43 LEU CD1 C 25.3 0.02 1 504 43 43 LEU CD2 C 22.6 0.02 1 505 43 43 LEU CG C 27.1 0.2 1 506 43 43 LEU N N 119.5 0.2 1 507 44 44 GLY H H 7.89 0.02 1 508 44 44 GLY HA2 H 3.93 0.02 2 509 44 44 GLY HA3 H 4.54 0.02 2 510 44 44 GLY CA C 44.9 0.2 1 511 44 44 GLY N N 107.0 0.2 1 512 45 45 PRO HA H 4.36 0.02 1 513 45 45 PRO HB2 H 1.93 0.02 2 514 45 45 PRO HB3 H 2.17 0.02 2 515 45 45 PRO HD2 H 3.55 0.02 2 516 45 45 PRO HD3 H 3.55 0.02 2 517 45 45 PRO HG2 H 1.83 0.02 2 518 45 45 PRO HG3 H 1.92 0.02 2 519 45 45 PRO C C 176.9 0.2 1 520 45 45 PRO CA C 64.4 0.2 1 521 45 45 PRO CB C 31.9 0.2 1 522 45 45 PRO CD C 49.8 0.2 1 523 45 45 PRO CG C 27.1 0.2 1 524 46 46 LEU H H 8.66 0.02 1 525 46 46 LEU HA H 3.97 0.02 1 526 46 46 LEU HB2 H 1.20 0.02 2 527 46 46 LEU HB3 H 1.82 0.02 2 528 46 46 LEU HD1 H 0.74 0.02 1 529 46 46 LEU HD2 H 0.68 0.02 1 530 46 46 LEU HG H 1.63 0.02 1 531 46 46 LEU C C 176.3 0.2 1 532 46 46 LEU CA C 55.9 0.2 1 533 46 46 LEU CB C 43.5 0.2 1 534 46 46 LEU CD1 C 24.3 0.02 1 535 46 46 LEU CD2 C 23.7 0.02 1 536 46 46 LEU CG C 26.9 0.2 1 537 46 46 LEU N N 117.0 0.2 1 538 47 47 SER H H 7.16 0.02 1 539 47 47 SER HA H 4.08 0.02 1 540 47 47 SER HB2 H 3.72 0.02 2 541 47 47 SER HB3 H 3.97 0.02 2 542 47 47 SER C C 176.6 0.2 1 543 47 47 SER CA C 59.1 0.2 1 544 47 47 SER CB C 62.8 0.2 1 545 47 47 SER N N 110.3 0.2 1 546 48 48 ASN H H 11.0 0.02 1 547 48 48 ASN HA H 4.09 0.02 1 548 48 48 ASN HB2 H 2.99 0.02 2 549 48 48 ASN HB3 H 2.99 0.02 2 550 48 48 ASN HD21 H 7.44 0.02 1 551 48 48 ASN HD22 H 6.80 0.02 1 552 48 48 ASN C C 174.7 0.2 1 553 48 48 ASN CA C 55.2 0.2 1 554 48 48 ASN CB C 38.3 0.2 1 555 48 48 ASN CG C 178.0 0.2 1 556 48 48 ASN N N 123.2 0.2 1 557 48 48 ASN ND2 N 112.9 0.2 1 558 49 49 LYS H H 7.83 0.02 1 559 49 49 LYS HA H 4.36 0.02 1 560 49 49 LYS HB2 H 1.25 0.02 2 561 49 49 LYS HB3 H 1.80 0.02 2 562 49 49 LYS HD2 H 0.74 0.02 2 563 49 49 LYS HD3 H 1.28 0.02 2 564 49 49 LYS HE2 H 2.83 0.02 2 565 49 49 LYS HE3 H 2.83 0.02 2 566 49 49 LYS HG2 H 1.11 0.02 2 567 49 49 LYS HG3 H 1.18 0.02 2 568 49 49 LYS C C 175.1 0.2 1 569 49 49 LYS CA C 56.1 0.2 1 570 49 49 LYS CB C 33.2 0.2 1 571 49 49 LYS CD C 27.8 0.2 1 572 49 49 LYS CE C 42.4 0.2 1 573 49 49 LYS CG C 26.2 0.2 1 574 49 49 LYS N N 119.4 0.2 1 575 50 50 ILE H H 8.57 0.02 1 576 50 50 ILE HA H 4.16 0.02 1 577 50 50 ILE HB H 1.95 0.02 1 578 50 50 ILE HD1 H 0.81 0.02 1 579 50 50 ILE HG12 H 1.19 0.02 2 580 50 50 ILE HG13 H 1.60 0.02 2 581 50 50 ILE HG2 H 0.79 0.02 1 582 50 50 ILE C C 175.0 0.2 1 583 50 50 ILE CA C 61.2 0.2 1 584 50 50 ILE CB C 36.9 0.2 1 585 50 50 ILE CD1 C 12.0 0.2 1 586 50 50 ILE CG1 C 27.7 0.2 1 587 50 50 ILE CG2 C 18.2 0.2 1 588 50 50 ILE N N 123.0 0.2 1 589 51 51 LEU H H 9.27 0.02 1 590 51 51 LEU HA H 5.17 0.02 1 591 51 51 LEU HB2 H 1.38 0.02 2 592 51 51 LEU HB3 H 1.78 0.02 2 593 51 51 LEU HD1 H 0.79 0.02 2 594 51 51 LEU HD2 H 0.80 0.02 2 595 51 51 LEU HG H 1.80 0.02 1 596 51 51 LEU C C 176.3 0.2 1 597 51 51 LEU CA C 52.5 0.2 1 598 51 51 LEU CB C 42.6 0.2 1 599 51 51 LEU CD1 C 26.7 0.02 2 600 51 51 LEU CD2 C 23.0 0.02 2 601 51 51 LEU CG C 26.8 0.2 1 602 51 51 LEU N N 127.0 0.2 1 603 52 52 GLN H H 9.11 0.02 1 604 52 52 GLN HA H 4.59 0.02 1 605 52 52 GLN HB2 H 2.19 0.02 2 606 52 52 GLN HB3 H 2.26 0.02 2 607 52 52 GLN HE21 H 7.77 0.02 2 608 52 52 GLN HE22 H 6.84 0.02 2 609 52 52 GLN HG2 H 2.29 0.02 2 610 52 52 GLN HG3 H 2.35 0.02 2 611 52 52 GLN C C 175.0 0.2 1 612 52 52 GLN CA C 56.8 0.2 1 613 52 52 GLN CB C 29.2 0.2 1 614 52 52 GLN CD C 180.2 0.2 1 615 52 52 GLN CG C 34.8 0.2 1 616 52 52 GLN N N 122.7 0.2 1 617 52 52 GLN NE2 N 113.5 0.2 1 618 53 53 THR H H 9.11 0.02 1 619 53 53 THR HA H 4.73 0.02 1 620 53 53 THR HB H 4.03 0.02 1 621 53 53 THR HG2 H 1.07 0.02 1 622 53 53 THR C C 172.5 0.2 1 623 53 53 THR CA C 60.5 0.2 1 624 53 53 THR CB C 69.8 0.2 1 625 53 53 THR CG2 C 21.4 0.2 1 626 53 53 THR N N 121.5 0.2 1 627 54 54 ASN H H 8.21 0.02 1 628 54 54 ASN HA H 5.40 0.02 1 629 54 54 ASN HB2 H 2.25 0.02 2 630 54 54 ASN HB3 H 3.39 0.02 2 631 54 54 ASN HD21 H 6.99 0.02 2 632 54 54 ASN HD22 H 7.48 0.02 2 633 54 54 ASN C C 172.9 0.2 1 634 54 54 ASN CA C 52.4 0.2 1 635 54 54 ASN CB C 40.9 0.2 1 636 54 54 ASN CG C 178.0 0.2 1 637 54 54 ASN N N 125.4 0.2 1 638 54 54 ASN ND2 N 112.9 0.2 1 639 55 55 THR H H 8.51 0.02 1 640 55 55 THR HA H 5.12 0.02 1 641 55 55 THR HB H 3.97 0.02 1 642 55 55 THR HG2 H 1.21 0.02 1 643 55 55 THR C C 172.8 0.2 1 644 55 55 THR CA C 61.4 0.2 1 645 55 55 THR CB C 69.7 0.2 1 646 55 55 THR CG2 C 21.2 0.2 1 647 55 55 THR N N 119.3 0.2 1 648 56 56 TYR H H 8.46 0.02 1 649 56 56 TYR HA H 5.26 0.02 1 650 56 56 TYR HB2 H 2.20 0.02 2 651 56 56 TYR HB3 H 2.67 0.02 2 652 56 56 TYR HD1 H 7.13 0.02 3 653 56 56 TYR HD2 H 7.13 0.02 3 654 56 56 TYR HE1 H 6.76 0.02 3 655 56 56 TYR HE2 H 6.76 0.02 3 656 56 56 TYR C C 173.4 0.2 1 657 56 56 TYR CA C 57.5 0.2 1 658 56 56 TYR CB C 41.4 0.2 1 659 56 56 TYR CD1 C 133.2 0.02 3 660 56 56 TYR CD2 C 133.2 0.02 3 661 56 56 TYR CE1 C 117.8 0.02 3 662 56 56 TYR CE2 C 117.8 0.02 3 663 56 56 TYR N N 125.4 0.2 1 664 57 57 TYR H H 8.45 0.02 1 665 57 57 TYR HA H 4.53 0.02 1 666 57 57 TYR HB2 H 2.47 0.02 2 667 57 57 TYR HB3 H 2.91 0.02 2 668 57 57 TYR HD1 H 6.86 0.02 3 669 57 57 TYR HD2 H 6.86 0.02 3 670 57 57 TYR HE1 H 6.58 0.02 3 671 57 57 TYR HE2 H 6.58 0.02 3 672 57 57 TYR C C 172.4 0.2 1 673 57 57 TYR CA C 56.6 0.2 1 674 57 57 TYR CB C 41.7 0.2 1 675 57 57 TYR CD1 C 133.4 0.02 3 676 57 57 TYR CD2 C 133.4 0.02 3 677 57 57 TYR CE1 C 117.8 0.02 3 678 57 57 TYR CE2 C 117.8 0.02 3 679 57 57 TYR N N 113.9 0.2 1 680 58 58 SER H H 7.10 0.02 1 681 58 58 SER HA H 4.75 0.02 1 682 58 58 SER HB2 H 4.01 0.02 2 683 58 58 SER HB3 H 4.10 0.02 2 684 58 58 SER C C 173.8 0.2 1 685 58 58 SER CA C 56.6 0.2 1 686 58 58 SER CB C 65.6 0.2 1 687 58 58 SER N N 114.2 0.2 1 688 59 59 ASP H H 9.14 0.02 1 689 59 59 ASP HA H 4.55 0.02 1 690 59 59 ASP HB2 H 2.74 0.02 2 691 59 59 ASP HB3 H 2.83 0.02 2 692 59 59 ASP C C 179.0 0.2 1 693 59 59 ASP CA C 58.5 0.2 1 694 59 59 ASP CB C 40.4 0.2 1 695 59 59 ASP N N 121.8 0.2 1 696 60 60 THR H H 9.06 0.02 1 697 60 60 THR HA H 4.00 0.02 1 698 60 60 THR HB H 4.30 0.02 1 699 60 60 THR HG2 H 1.26 0.02 1 700 60 60 THR C C 178.0 0.2 1 701 60 60 THR CA C 67.3 0.2 1 702 60 60 THR CB C 67.3 0.2 1 703 60 60 THR CG2 C 23.1 0.2 1 704 60 60 THR N N 114.8 0.2 1 705 61 61 LEU H H 7.95 0.02 1 706 61 61 LEU HA H 3.61 0.02 1 707 61 61 LEU HB2 H 1.33 0.02 2 708 61 61 LEU HB3 H 1.72 0.02 2 709 61 61 LEU HD1 H -0.73 0.02 1 710 61 61 LEU HD2 H 0.16 0.02 1 711 61 61 LEU HG H 1.13 0.02 1 712 61 61 LEU C C 178.9 0.2 1 713 61 61 LEU CA C 58.6 0.2 1 714 61 61 LEU CB C 39.5 0.2 1 715 61 61 LEU CD1 C 22.2 0.02 1 716 61 61 LEU CD2 C 22.2 0.02 1 717 61 61 LEU CG C 26.7 0.2 1 718 61 61 LEU N N 126.1 0.2 1 719 62 62 HIS H H 8.26 0.02 1 720 62 62 HIS HA H 4.47 0.02 1 721 62 62 HIS HB2 H 3.23 0.02 2 722 62 62 HIS HB3 H 3.40 0.02 2 723 62 62 HIS HD2 H 7.22 0.02 1 724 62 62 HIS C C 178.9 0.2 1 725 62 62 HIS CA C 58.6 0.2 1 726 62 62 HIS CB C 29.5 0.2 1 727 62 62 HIS CD2 C 119.7 0.2 1 728 62 62 HIS N N 116.0 0.2 1 729 63 63 LYS H H 7.79 0.02 1 730 63 63 LYS HA H 3.96 0.02 1 731 63 63 LYS HB2 H 1.93 0.02 2 732 63 63 LYS HB3 H 1.93 0.02 2 733 63 63 LYS HD2 H 1.67 0.02 2 734 63 63 LYS HD3 H 1.67 0.02 2 735 63 63 LYS HE2 H 2.97 0.02 2 736 63 63 LYS HE3 H 2.97 0.02 2 737 63 63 LYS HG2 H 1.48 0.02 2 738 63 63 LYS HG3 H 1.63 0.02 2 739 63 63 LYS C C 177.9 0.2 1 740 63 63 LYS CA C 59.2 0.2 1 741 63 63 LYS CB C 32.4 0.2 1 742 63 63 LYS CD C 29.4 0.2 1 743 63 63 LYS CE C 41.8 0.2 1 744 63 63 LYS CG C 25.5 0.2 1 745 63 63 LYS N N 119.1 0.2 1 746 64 64 SER H H 7.58 0.02 1 747 64 64 SER HA H 4.26 0.02 1 748 64 64 SER HB2 H 3.54 0.02 2 749 64 64 SER HB3 H 3.72 0.02 2 750 64 64 SER C C 172.1 0.2 1 751 64 64 SER CA C 59.3 0.2 1 752 64 64 SER CB C 63.6 0.2 1 753 64 64 SER N N 112.47 0.2 1 754 65 65 ASN H H 7.76 0.02 1 755 65 65 ASN HA H 3.87 0.02 1 756 65 65 ASN HB2 H 2.82 0.02 2 757 65 65 ASN HB3 H 3.06 0.02 2 758 65 65 ASN HD21 H 7.57 0.02 1 759 65 65 ASN HD22 H 6.75 0.02 1 760 65 65 ASN C C 171.1 0.2 1 761 65 65 ASN CA C 54.3 0.2 1 762 65 65 ASN CB C 37.5 0.2 1 763 65 65 ASN CG C 178.5 0.2 1 764 65 65 ASN N N 117.6 0.2 1 765 65 65 ASN ND2 N 114.1 0.2 1 766 66 66 ILE H H 6.82 0.02 1 767 66 66 ILE HA H 4.59 0.02 1 768 66 66 ILE HB H 1.05 0.02 1 769 66 66 ILE HD1 H -0.01 0.02 1 770 66 66 ILE HG12 H 0.46 0.02 2 771 66 66 ILE HG13 H 0.46 0.02 2 772 66 66 ILE HG2 H 0.24 0.02 1 773 66 66 ILE C C 174.0 0.2 1 774 66 66 ILE CA C 58.2 0.2 1 775 66 66 ILE CB C 40.2 0.2 1 776 66 66 ILE CD1 C 12.1 0.2 1 777 66 66 ILE CG1 C 25.6 0.2 1 778 66 66 ILE CG2 C 17.0 0.2 1 779 66 66 ILE N N 113.9 0.2 1 780 67 67 TYR H H 8.53 0.02 1 781 67 67 TYR HA H 5.05 0.02 1 782 67 67 TYR HB2 H 2.80 0.02 2 783 67 67 TYR HB3 H 2.92 0.02 2 784 67 67 TYR HD1 H 7.00 0.02 3 785 67 67 TYR HD2 H 7.00 0.02 3 786 67 67 TYR HE1 H 6.62 0.02 3 787 67 67 TYR HE2 H 6.62 0.02 3 788 67 67 TYR CA C 54.0 0.2 1 789 67 67 TYR CB C 39.4 0.2 1 790 67 67 TYR CD1 C 134.1 0.02 3 791 67 67 TYR CD2 C 134.1 0.02 3 792 67 67 TYR CE1 C 117.3 0.02 3 793 67 67 TYR CE2 C 117.3 0.02 3 794 67 67 TYR N N 120.2 0.2 1 795 68 68 PRO HA H 5.12 0.02 1 796 68 68 PRO HB2 H 1.95 0.02 2 797 68 68 PRO HB3 H 2.35 0.02 2 798 68 68 PRO HD2 H 3.61 0.02 2 799 68 68 PRO HD3 H 3.70 0.02 2 800 68 68 PRO HG2 H 1.37 0.02 2 801 68 68 PRO HG3 H 1.73 0.02 2 802 68 68 PRO C C 174.6 0.2 1 803 68 68 PRO CA C 61.5 0.2 1 804 68 68 PRO CB C 32.2 0.2 1 805 68 68 PRO CD C 51.1 0.2 1 806 68 68 PRO CG C 28.9 0.2 1 807 69 69 PHE H H 8.87 0.02 1 808 69 69 PHE HA H 6.33 0.02 1 809 69 69 PHE HB2 H 2.98 0.02 2 810 69 69 PHE HB3 H 3.05 0.02 2 811 69 69 PHE HD1 H 7.09 0.02 3 812 69 69 PHE HD2 H 7.09 0.02 3 813 69 69 PHE HE1 H 6.80 0.02 3 814 69 69 PHE HE2 H 6.80 0.02 3 815 69 69 PHE HZ H 6.46 0.02 1 816 69 69 PHE C C 173.0 0.2 1 817 69 69 PHE CA C 56.3 0.2 1 818 69 69 PHE CB C 42.9 0.2 1 819 69 69 PHE CD1 C 132.8 0.02 3 820 69 69 PHE CD2 C 132.8 0.02 3 821 69 69 PHE CE1 C 129.4 0.02 3 822 69 69 PHE CE2 C 129.4 0.02 3 823 69 69 PHE N N 118.4 0.2 1 824 70 70 ILE H H 9.06 0.02 1 825 70 70 ILE HA H 4.84 0.02 1 826 70 70 ILE HB H 1.87 0.02 1 827 70 70 ILE HD1 H 1.03 0.02 1 828 70 70 ILE HG12 H 1.04 0.02 2 829 70 70 ILE HG13 H 1.96 0.02 2 830 70 70 ILE HG2 H 0.81 0.02 1 831 70 70 ILE C C 175.7 0.2 1 832 70 70 ILE CA C 61.9 0.2 1 833 70 70 ILE CB C 43.0 0.2 1 834 70 70 ILE CD1 C 13.0 0.2 1 835 70 70 ILE CG1 C 29.5 0.2 1 836 70 70 ILE CG2 C 18.5 0.2 1 837 70 70 ILE N N 117.7 0.2 1 838 71 71 LEU H H 9.32 0.02 1 839 71 71 LEU HA H 5.72 0.02 1 840 71 71 LEU HB2 H 1.41 0.02 2 841 71 71 LEU HB3 H 1.86 0.02 2 842 71 71 LEU HD1 H 0.74 0.02 1 843 71 71 LEU HD2 H 0.90 0.02 1 844 71 71 LEU HG H 1.91 0.02 1 845 71 71 LEU C C 175.6 0.2 1 846 71 71 LEU CA C 52.4 0.2 1 847 71 71 LEU CB C 43.7 0.2 1 848 71 71 LEU CD1 C 25.8 0.02 1 849 71 71 LEU CD2 C 23.8 0.02 1 850 71 71 LEU CG C 27.5 0.2 1 851 71 71 LEU N N 124.8 0.2 1 852 72 72 TYR H H 9.25 0.02 1 853 72 72 TYR HA H 5.35 0.02 1 854 72 72 TYR HB2 H 2.83 0.02 2 855 72 72 TYR HB3 H 2.92 0.02 2 856 72 72 TYR HD1 H 6.75 0.02 3 857 72 72 TYR HD2 H 6.75 0.02 3 858 72 72 TYR HE1 H 6.75 0.02 3 859 72 72 TYR HE2 H 6.75 0.02 3 860 72 72 TYR C C 174.1 0.2 1 861 72 72 TYR CA C 57.3 0.2 1 862 72 72 TYR CB C 44.5 0.2 1 863 72 72 TYR CD1 C 132.5 0.02 3 864 72 72 TYR CD2 C 132.5 0.02 3 865 72 72 TYR CE1 C 117.7 0.02 3 866 72 72 TYR CE2 C 117.7 0.02 3 867 72 72 TYR N N 120.7 0.2 1 868 73 73 TYR H H 9.25 0.02 1 869 73 73 TYR HA H 5.11 0.02 1 870 73 73 TYR HB2 H 2.72 0.02 2 871 73 73 TYR HB3 H 2.85 0.02 2 872 73 73 TYR HD1 H 7.36 0.02 3 873 73 73 TYR HD2 H 7.36 0.02 3 874 73 73 TYR HE1 H 6.93 0.02 3 875 73 73 TYR HE2 H 6.93 0.02 3 876 73 73 TYR C C 174.5 0.2 1 877 73 73 TYR CA C 56.5 0.2 1 878 73 73 TYR CB C 40.4 0.2 1 879 73 73 TYR CD1 C 133.6 0.02 3 880 73 73 TYR CD2 C 133.6 0.02 3 881 73 73 TYR CE1 C 117.9 0.02 3 882 73 73 TYR CE2 C 117.9 0.02 3 883 73 73 TYR N N 120.3 0.2 1 884 74 74 GLN H H 9.31 0.02 1 885 74 74 GLN HA H 3.53 0.02 1 886 74 74 GLN HB2 H 1.79 0.02 2 887 74 74 GLN HB3 H 1.79 0.02 2 888 74 74 GLN HE21 H 7.17 0.02 2 889 74 74 GLN HE22 H 6.74 0.02 2 890 74 74 GLN HG2 H 1.45 0.02 2 891 74 74 GLN HG3 H 1.67 0.02 2 892 74 74 GLN C C 175.4 0.2 1 893 74 74 GLN CA C 57.2 0.2 1 894 74 74 GLN CB C 25.5 0.2 1 895 74 74 GLN CD C 180.3 0.2 1 896 74 74 GLN CG C 32.9 0.2 1 897 74 74 GLN N N 126.0 0.2 1 898 74 74 GLN NE2 N 111.5 0.2 1 899 75 75 LYS H H 8.53 0.02 1 900 75 75 LYS HA H 3.82 0.02 1 901 75 75 LYS HB2 H 1.92 0.02 2 902 75 75 LYS HB3 H 1.98 0.02 2 903 75 75 LYS HD2 H 1.52 0.02 2 904 75 75 LYS HD3 H 1.55 0.02 2 905 75 75 LYS HE2 H 2.87 0.02 2 906 75 75 LYS HE3 H 2.87 0.02 2 907 75 75 LYS HG2 H 1.21 0.02 2 908 75 75 LYS HG3 H 1.32 0.02 2 909 75 75 LYS C C 175.5 0.2 1 910 75 75 LYS CA C 57.3 0.2 1 911 75 75 LYS CB C 30.9 0.2 1 912 75 75 LYS CD C 28.5 0.2 1 913 75 75 LYS CE C 41.8 0.2 1 914 75 75 LYS CG C 25.1 0.2 1 915 75 75 LYS N N 113.6 0.2 1 916 76 76 GLN H H 8.55 0.02 1 917 76 76 GLN HA H 4.47 0.02 1 918 76 76 GLN HB2 H 2.10 0.02 2 919 76 76 GLN HB3 H 2.38 0.02 2 920 76 76 GLN HE21 H 7.20 0.02 2 921 76 76 GLN HE22 H 6.43 0.02 2 922 76 76 GLN HG2 H 2.16 0.02 2 923 76 76 GLN HG3 H 2.21 0.02 2 924 76 76 GLN C C 175.4 0.2 1 925 76 76 GLN CA C 54.7 0.2 1 926 76 76 GLN CB C 29.9 0.2 1 927 76 76 GLN CD C 179.5 0.2 1 928 76 76 GLN CG C 33.4 0.2 1 929 76 76 GLN N N 122.2 0.2 1 930 76 76 GLN NE2 N 109.9 0.2 1 931 77 77 LEU H H 8.86 0.02 1 932 77 77 LEU HA H 3.94 0.02 1 933 77 77 LEU HB2 H 1.40 0.02 2 934 77 77 LEU HB3 H 1.76 0.02 2 935 77 77 LEU HD1 H 0.55 0.02 1 936 77 77 LEU HD2 H 0.48 0.02 1 937 77 77 LEU HG H 1.27 0.02 1 938 77 77 LEU C C 175.3 0.2 1 939 77 77 LEU CA C 56.8 0.2 1 940 77 77 LEU CB C 41.8 0.2 1 941 77 77 LEU CD1 C 22.9 0.02 1 942 77 77 LEU CD2 C 26.5 0.02 1 943 77 77 LEU CG C 26.9 0.2 1 944 77 77 LEU N N 128.9 0.2 1 945 78 78 ILE H H 8.88 0.02 1 946 78 78 ILE HA H 4.81 0.02 1 947 78 78 ILE HB H 1.82 0.02 1 948 78 78 ILE HD1 H 0.75 0.02 1 949 78 78 ILE HG12 H 1.15 0.02 2 950 78 78 ILE HG13 H 1.76 0.02 2 951 78 78 ILE HG2 H 1.02 0.02 1 952 78 78 ILE C C 174.6 0.2 1 953 78 78 ILE CA C 58.3 0.2 1 954 78 78 ILE CB C 38.27 0.2 1 955 78 78 ILE CD1 C 9.8 0.2 1 956 78 78 ILE CG1 C 27.6 0.2 1 957 78 78 ILE CG2 C 17.0 0.2 1 958 78 78 ILE N N 126.9 0.2 1 959 79 79 ALA H H 7.94 0.02 1 960 79 79 ALA HA H 5.39 0.02 1 961 79 79 ALA HB H 1.75 0.02 1 962 79 79 ALA C C 175.3 0.2 1 963 79 79 ALA CA C 51.6 0.2 1 964 79 79 ALA CB C 24.0 0.2 1 965 79 79 ALA N N 115.0 0.2 1 966 80 80 ILE H H 8.58 0.02 1 967 80 80 ILE HA H 4.84 0.02 1 968 80 80 ILE HB H 1.55 0.02 1 969 80 80 ILE HD1 H 0.77 0.02 1 970 80 80 ILE HG12 H 1.12 0.02 2 971 80 80 ILE HG13 H 1.77 0.02 2 972 80 80 ILE HG2 H 1.00 0.02 1 973 80 80 ILE C C 175.0 0.2 1 974 80 80 ILE CA C 60.3 0.2 1 975 80 80 ILE CB C 42.8 0.2 1 976 80 80 ILE CD1 C 15.2 0.2 1 977 80 80 ILE CG1 C 27.6 0.2 1 978 80 80 ILE CG2 C 19.0 0.2 1 979 80 80 ILE N N 117.9 0.2 1 980 81 81 GLY H H 8.20 0.02 1 981 81 81 GLY HA2 H 3.75 0.02 2 982 81 81 GLY HA3 H 4.07 0.02 2 983 81 81 GLY C C 169.1 0.2 1 984 81 81 GLY CA C 46.6 0.2 1 985 81 81 GLY N N 116.4 0.2 1 986 82 82 PHE H H 8.21 0.02 1 987 82 82 PHE HA H 5.34 0.02 1 988 82 82 PHE HB2 H 2.54 0.02 2 989 82 82 PHE HB3 H 2.93 0.02 2 990 82 82 PHE HD1 H 6.76 0.02 3 991 82 82 PHE HD2 H 6.76 0.02 3 992 82 82 PHE C C 172.4 0.2 1 993 82 82 PHE CA C 56.3 0.2 1 994 82 82 PHE CB C 40.1 0.2 1 995 82 82 PHE CD1 C 132.4 0.02 3 996 82 82 PHE CD2 C 132.4 0.02 3 997 82 82 PHE N N 114.5 0.2 1 998 83 83 ILE H H 8.49 0.02 1 999 83 83 ILE HA H 4.74 0.02 1 1000 83 83 ILE HB H 1.99 0.02 1 1001 83 83 ILE HD1 H 0.75 0.02 1 1002 83 83 ILE HG12 H 0.90 0.02 2 1003 83 83 ILE HG13 H 1.93 0.02 2 1004 83 83 ILE HG2 H 0.98 0.02 1 1005 83 83 ILE C C 175.2 0.2 1 1006 83 83 ILE CA C 60.4 0.2 1 1007 83 83 ILE CB C 39.5 0.2 1 1008 83 83 ILE CD1 C 13.1 0.2 1 1009 83 83 ILE CG1 C 28.8 0.2 1 1010 83 83 ILE CG2 C 17.8 0.2 1 1011 83 83 ILE N N 123.4 0.2 1 1012 84 84 ASP H H 8.55 0.02 1 1013 84 84 ASP HA H 5.17 0.02 1 1014 84 84 ASP HB2 H 2.82 0.02 2 1015 84 84 ASP HB3 H 3.51 0.02 2 1016 84 84 ASP C C 178.6 0.2 1 1017 84 84 ASP CA C 52.2 0.2 1 1018 84 84 ASP CB C 42.4 0.2 1 1019 84 84 ASP N N 126.9 0.2 1 1020 85 85 GLU H H 9.25 0.02 1 1021 85 85 GLU HA H 4.35 0.02 1 1022 85 85 GLU HB2 H 2.10 0.02 2 1023 85 85 GLU HB3 H 2.10 0.02 2 1024 85 85 GLU HG2 H 2.20 0.02 2 1025 85 85 GLU HG3 H 2.28 0.02 2 1026 85 85 GLU C C 176.8 0.2 1 1027 85 85 GLU CA C 58.4 0.2 1 1028 85 85 GLU CB C 28.7 0.2 1 1029 85 85 GLU CG C 34.9 0.2 1 1030 85 85 GLU N N 118.0 0.2 1 1031 86 86 ASN H H 8.28 0.02 1 1032 86 86 ASN HA H 4.76 0.02 1 1033 86 86 ASN HB2 H 2.87 0.02 2 1034 86 86 ASN HB3 H 2.91 0.02 2 1035 86 86 ASN HD21 H 8.14 0.02 1 1036 86 86 ASN HD22 H 6.97 0.02 1 1037 86 86 ASN C C 174.6 0.2 1 1038 86 86 ASN CA C 52.8 0.2 1 1039 86 86 ASN CB C 38.9 0.2 1 1040 86 86 ASN CG C 177.5 0.2 1 1041 86 86 ASN N N 118.3 0.2 1 1042 86 86 ASN ND2 N 116.2 0.2 1 1043 87 87 HIS H H 8.57 0.02 1 1044 87 87 HIS HA H 3.94 0.02 1 1045 87 87 HIS HB2 H 3.48 0.02 2 1046 87 87 HIS HB3 H 3.52 0.02 2 1047 87 87 HIS HD2 H 7.21 0.02 1 1048 87 87 HIS C C 173.6 0.2 1 1049 87 87 HIS CA C 57.0 0.2 1 1050 87 87 HIS CB C 26.7 0.2 1 1051 87 87 HIS CD2 C 119.9 0.2 1 1052 87 87 HIS N N 114.0 0.2 1 1053 88 88 ASP H H 8.21 0.02 1 1054 88 88 ASP HA H 4.84 0.02 1 1055 88 88 ASP HB2 H 2.53 0.02 2 1056 88 88 ASP HB3 H 2.84 0.02 2 1057 88 88 ASP C C 174.8 0.2 1 1058 88 88 ASP CA C 53.9 0.2 1 1059 88 88 ASP CB C 41.5 0.2 1 1060 88 88 ASP N N 120.3 0.2 1 1061 89 89 MET H H 8.55 0.02 1 1062 89 89 MET HA H 4.45 0.02 1 1063 89 89 MET HB2 H 1.25 0.02 2 1064 89 89 MET HB3 H 1.68 0.02 2 1065 89 89 MET HE H 1.53 0.02 1 1066 89 89 MET HG2 H 1.84 0.02 2 1067 89 89 MET HG3 H 2.43 0.02 2 1068 89 89 MET C C 173.4 0.2 1 1069 89 89 MET CA C 55.8 0.2 1 1070 89 89 MET CB C 34.7 0.2 1 1071 89 89 MET CE C 17.4 0.2 1 1072 89 89 MET CG C 33.3 0.2 1 1073 89 89 MET N N 120.4 0.2 1 1074 90 90 ASP H H 8.42 0.02 1 1075 90 90 ASP HA H 4.58 0.02 1 1076 90 90 ASP HB2 H 1.60 0.02 2 1077 90 90 ASP HB3 H 1.69 0.02 2 1078 90 90 ASP C C 174.6 0.2 1 1079 90 90 ASP CA C 52.3 0.2 1 1080 90 90 ASP CB C 41.8 0.2 1 1081 90 90 ASP N N 126.9 0.2 1 1082 91 91 PHE H H 8.35 0.02 1 1083 91 91 PHE HA H 4.78 0.02 1 1084 91 91 PHE HB2 H 2.70 0.02 2 1085 91 91 PHE HB3 H 2.70 0.02 2 1086 91 91 PHE HD1 H 7.33 0.02 3 1087 91 91 PHE HD2 H 7.33 0.02 3 1088 91 91 PHE HE1 H 7.18 0.02 3 1089 91 91 PHE HE2 H 7.18 0.02 3 1090 91 91 PHE HZ H 7.08 0.02 1 1091 91 91 PHE C C 175.6 0.2 1 1092 91 91 PHE CA C 58.2 0.2 1 1093 91 91 PHE CB C 41.4 0.2 1 1094 91 91 PHE CD1 C 131.9 0.02 3 1095 91 91 PHE CD2 C 131.9 0.02 3 1096 91 91 PHE CE1 C 130.9 0.02 3 1097 91 91 PHE CE2 C 130.9 0.02 3 1098 91 91 PHE CZ C 117.5 0.2 1 1099 91 91 PHE N N 118.6 0.2 1 1100 92 92 LEU H H 9.06 0.02 1 1101 92 92 LEU HA H 4.33 0.02 1 1102 92 92 LEU HB2 H 1.17 0.02 2 1103 92 92 LEU HB3 H 1.17 0.02 2 1104 92 92 LEU HD1 H 0.53 0.02 1 1105 92 92 LEU HD2 H 0.52 0.02 1 1106 92 92 LEU HG H 1.48 0.02 1 1107 92 92 LEU C C 175.7 0.2 1 1108 92 92 LEU CA C 55.2 0.2 1 1109 92 92 LEU CB C 43.5 0.2 1 1110 92 92 LEU CD1 C 25.0 0.02 1 1111 92 92 LEU CD2 C 24.3 0.02 1 1112 92 92 LEU CG C 28.1 0.2 1 1113 92 92 LEU N N 121.1 0.2 1 1114 93 93 TYR H H 7.97 0.02 1 1115 93 93 TYR HA H 4.78 0.02 1 1116 93 93 TYR HB2 H 2.30 0.02 2 1117 93 93 TYR HB3 H 3.08 0.02 2 1118 93 93 TYR HD1 H 6.80 0.02 3 1119 93 93 TYR HD2 H 6.80 0.02 3 1120 93 93 TYR HE1 H 6.70 0.02 3 1121 93 93 TYR HE2 H 6.70 0.02 3 1122 93 93 TYR C C 172.8 0.2 1 1123 93 93 TYR CA C 57.6 0.2 1 1124 93 93 TYR CB C 42.5 0.2 1 1125 93 93 TYR CD1 C 131.6 0.02 3 1126 93 93 TYR CD2 C 131.6 0.02 3 1127 93 93 TYR CE1 C 117.5 0.02 3 1128 93 93 TYR CE2 C 117.5 0.02 3 1129 93 93 TYR N N 118.6 0.2 1 1130 94 94 LEU H H 8.22 0.02 1 1131 94 94 LEU HA H 5.06 0.02 1 1132 94 94 LEU HB2 H 0.75 0.02 2 1133 94 94 LEU HB3 H 0.97 0.02 2 1134 94 94 LEU HD1 H 0.31 0.02 1 1135 94 94 LEU HD2 H -0.57 0.02 1 1136 94 94 LEU HG H 0.76 0.02 1 1137 94 94 LEU C C 171.9 0.2 1 1138 94 94 LEU CA C 55.1 0.2 1 1139 94 94 LEU CB C 44.8 0.2 1 1140 94 94 LEU CD1 C 21.9 0.02 1 1141 94 94 LEU CD2 C 24.8 0.02 1 1142 94 94 LEU CG C 27.3 0.2 1 1143 94 94 LEU N N 128.6 0.2 1 1144 95 95 HIS H H 9.72 0.02 1 1145 95 95 HIS HA H 4.57 0.02 1 1146 95 95 HIS HB2 H 2.65 0.02 2 1147 95 95 HIS HB3 H 3.18 0.02 2 1148 95 95 HIS HD2 H 7.02 0.02 1 1149 95 95 HIS HE1 H 6.91 0.02 1 1150 95 95 HIS C C 173.1 0.2 1 1151 95 95 HIS CA C 55.5 0.2 1 1152 95 95 HIS CB C 35.9 0.2 1 1153 95 95 HIS CD2 C 117.5 0.2 1 1154 95 95 HIS CE1 C 137.4 0.2 1 1155 95 95 HIS N N 133.0 0.2 1 1156 96 96 ASN H H 7.67 0.02 1 1157 96 96 ASN HA H 4.93 0.02 1 1158 96 96 ASN HB2 H 2.40 0.02 2 1159 96 96 ASN HB3 H 3.38 0.02 2 1160 96 96 ASN HD21 H 7.83 0.02 2 1161 96 96 ASN HD22 H 7.24 0.02 2 1162 96 96 ASN C C 176.1 0.2 1 1163 96 96 ASN CA C 51.0 0.2 1 1164 96 96 ASN CB C 38.5 0.2 1 1165 96 96 ASN N N 118.6 0.2 1 1166 96 96 ASN ND2 N 109.6 0.2 1 1167 97 97 THR H H 10.58 0.02 1 1168 97 97 THR HA H 4.09 0.02 1 1169 97 97 THR HB H 4.42 0.02 1 1170 97 97 THR HG2 H 0.90 0.02 1 1171 97 97 THR C C 174.6 0.2 1 1172 97 97 THR CA C 67.0 0.2 1 1173 97 97 THR CB C 68.3 0.2 1 1174 97 97 THR CG2 C 22.8 0.2 1 1175 97 97 THR N N 116.3 0.2 1 1176 98 98 VAL H H 8.44 0.02 1 1177 98 98 VAL HA H 4.18 0.02 1 1178 98 98 VAL HB H 2.10 0.02 1 1179 98 98 VAL HG1 H 0.91 0.02 1 1180 98 98 VAL HG2 H 0.84 0.02 1 1181 98 98 VAL C C 174.8 0.2 1 1182 98 98 VAL CA C 64.4 0.2 1 1183 98 98 VAL CB C 33.1 0.2 1 1184 98 98 VAL CG1 C 21.0 0.02 1 1185 98 98 VAL CG2 C 21.8 0.02 1 1186 98 98 VAL N N 123.9 0.2 1 1187 99 99 MET H H 8.59 0.02 1 1188 99 99 MET HA H 4.72 0.02 1 1189 99 99 MET HB2 H 1.85 0.02 2 1190 99 99 MET HB3 H 1.85 0.02 2 1191 99 99 MET HE H 2.01 0.02 1 1192 99 99 MET HG2 H 2.12 0.02 2 1193 99 99 MET HG3 H 2.30 0.02 2 1194 99 99 MET CA C 52.4 0.2 1 1195 99 99 MET CB C 34.1 0.2 1 1196 99 99 MET CE C 16.9 0.2 1 1197 99 99 MET CG C 30.0 0.2 1 1198 99 99 MET N N 118.7 0.2 1 1199 100 100 PRO HA H 4.21 0.02 1 1200 100 100 PRO HB2 H 1.86 0.02 2 1201 100 100 PRO HB3 H 2.19 0.02 2 1202 100 100 PRO HD2 H 3.61 0.02 2 1203 100 100 PRO HD3 H 3.70 0.02 2 1204 100 100 PRO HG2 H 2.19 0.02 2 1205 100 100 PRO HG3 H 2.25 0.02 2 1206 100 100 PRO C C 175.9 0.2 1 1207 100 100 PRO CA C 62.1 0.2 1 1208 100 100 PRO CB C 31.0 0.2 1 1209 100 100 PRO CD C 50.1 0.2 1 1210 100 100 PRO CG C 27.4 0.2 1 1211 101 101 LEU H H 9.01 0.02 1 1212 101 101 LEU HA H 4.31 0.02 1 1213 101 101 LEU HB2 H 1.07 0.02 2 1214 101 101 LEU HB3 H 1.24 0.02 2 1215 101 101 LEU HD1 H 0.78 0.02 1 1216 101 101 LEU HD2 H 0.72 0.02 1 1217 101 101 LEU HG H 1.37 0.02 1 1218 101 101 LEU C C 176.9 0.2 1 1219 101 101 LEU CA C 55.0 0.2 1 1220 101 101 LEU CB C 42.8 0.2 1 1221 101 101 LEU CD1 C 25.0 0.02 1 1222 101 101 LEU CD2 C 22.5 0.02 1 1223 101 101 LEU CG C 27.0 0.2 1 1224 101 101 LEU N N 124.0 0.2 1 1225 102 102 LEU H H 7.62 0.02 1 1226 102 102 LEU HA H 4.36 0.02 1 1227 102 102 LEU HB2 H 1.28 0.02 2 1228 102 102 LEU HB3 H 1.35 0.02 2 1229 102 102 LEU HD1 H 0.69 0.02 1 1230 102 102 LEU HD2 H 0.76 0.02 1 1231 102 102 LEU HG H 1.30 0.02 1 1232 102 102 LEU C C 174.8 0.2 1 1233 102 102 LEU CA C 54.9 0.2 1 1234 102 102 LEU CB C 45.3 0.2 1 1235 102 102 LEU CD1 C 25.6 0.02 1 1236 102 102 LEU CD2 C 24.6 0.02 1 1237 102 102 LEU CG C 26.7 0.2 1 1238 102 102 LEU N N 119.0 0.2 1 1239 103 103 ASP H H 9.12 0.02 1 1240 103 103 ASP HA H 5.10 0.02 1 1241 103 103 ASP HB2 H 2.70 0.02 2 1242 103 103 ASP HB3 H 3.10 0.02 2 1243 103 103 ASP C C 174.5 0.2 1 1244 103 103 ASP CA C 54.9 0.2 1 1245 103 103 ASP CB C 41.0 0.2 1 1246 103 103 ASP N N 120.7 0.2 1 1247 104 104 GLN H H 8.99 0.02 1 1248 104 104 GLN HA H 4.71 0.02 1 1249 104 104 GLN HB2 H 1.79 0.02 2 1250 104 104 GLN HB3 H 2.18 0.02 2 1251 104 104 GLN HE21 H 7.24 0.02 1 1252 104 104 GLN HE22 H 7.01 0.02 1 1253 104 104 GLN HG2 H 2.29 0.02 2 1254 104 104 GLN HG3 H 2.29 0.02 2 1255 104 104 GLN C C 176.1 0.2 1 1256 104 104 GLN CA C 54.1 0.2 1 1257 104 104 GLN CB C 28.5 0.2 1 1258 104 104 GLN CD C 180.0 0.2 1 1259 104 104 GLN CG C 34.1 0.2 1 1260 104 104 GLN N N 125.4 0.2 1 1261 104 104 GLN NE2 N 110.3 0.2 1 1262 105 105 ARG H H 8.38 0.02 1 1263 105 105 ARG HA H 3.51 0.02 1 1264 105 105 ARG HB2 H 1.81 0.02 2 1265 105 105 ARG HB3 H 2.03 0.02 2 1266 105 105 ARG HD2 H 2.18 0.02 2 1267 105 105 ARG HD3 H 2.86 0.02 2 1268 105 105 ARG HG2 H 1.96 0.02 2 1269 105 105 ARG HG3 H 1.96 0.02 2 1270 105 105 ARG C C 177.5 0.2 1 1271 105 105 ARG CA C 60.2 0.2 1 1272 105 105 ARG CB C 29.4 0.2 1 1273 105 105 ARG CD C 42.6 0.2 1 1274 105 105 ARG CG C 28.2 0.2 1 1275 105 105 ARG N N 117.7 0.2 1 1276 106 106 TYR H H 7.80 0.02 1 1277 106 106 TYR HA H 4.36 0.02 1 1278 106 106 TYR HB2 H 2.91 0.02 2 1279 106 106 TYR HB3 H 3.10 0.02 2 1280 106 106 TYR HD1 H 7.03 0.02 3 1281 106 106 TYR HD2 H 7.03 0.02 3 1282 106 106 TYR HE1 H 6.92 0.02 3 1283 106 106 TYR HE2 H 6.92 0.02 3 1284 106 106 TYR C C 176.8 0.2 1 1285 106 106 TYR CA C 58.6 0.2 1 1286 106 106 TYR CB C 36.0 0.2 1 1287 106 106 TYR CD1 C 133.1 0.02 3 1288 106 106 TYR CD2 C 133.1 0.02 3 1289 106 106 TYR CE1 C 118.5 0.02 3 1290 106 106 TYR CE2 C 118.5 0.02 3 1291 106 106 TYR N N 118.1 0.2 1 1292 107 107 LEU H H 7.17 0.02 1 1293 107 107 LEU HA H 3.97 0.02 1 1294 107 107 LEU HB2 H 1.26 0.02 2 1295 107 107 LEU HB3 H 1.35 0.02 2 1296 107 107 LEU HD1 H 0.82 0.02 1 1297 107 107 LEU HD2 H 0.89 0.02 1 1298 107 107 LEU HG H 0.96 0.02 1 1299 107 107 LEU C C 178.3 0.2 1 1300 107 107 LEU CA C 56.6 0.2 1 1301 107 107 LEU CB C 41.8 0.2 1 1302 107 107 LEU CD1 C 25.2 0.02 1 1303 107 107 LEU CD2 C 22.5 0.02 1 1304 107 107 LEU CG C 26.5 0.2 1 1305 107 107 LEU N N 121.9 0.2 1 1306 108 108 LEU H H 7.68 0.02 1 1307 108 108 LEU HA H 4.07 0.02 1 1308 108 108 LEU HB2 H 1.44 0.02 2 1309 108 108 LEU HB3 H 1.95 0.02 2 1310 108 108 LEU HD1 H 0.70 0.02 1 1311 108 108 LEU HD2 H 0.48 0.02 1 1312 108 108 LEU HG H 1.31 0.02 1 1313 108 108 LEU C C 177.5 0.2 1 1314 108 108 LEU CA C 55.4 0.2 1 1315 108 108 LEU CB C 41.5 0.2 1 1316 108 108 LEU CD1 C 25.2 0.02 1 1317 108 108 LEU CD2 C 22.8 0.02 1 1318 108 108 LEU CG C 26.91 0.2 1 1319 108 108 LEU N N 115.4 0.2 1 1320 109 109 THR H H 7.51 0.02 1 1321 109 109 THR HA H 4.31 0.02 1 1322 109 109 THR HB H 4.33 0.02 1 1323 109 109 THR HG2 H 1.09 0.02 1 1324 109 109 THR C C 175.3 0.2 1 1325 109 109 THR CA C 61.6 0.2 1 1326 109 109 THR CB C 69.5 0.2 1 1327 109 109 THR CG2 C 21.4 0.2 1 1328 109 109 THR N N 108.8 0.2 1 1329 110 110 GLY H H 8.01 0.02 1 1330 110 110 GLY HA2 H 3.95 0.02 2 1331 110 110 GLY HA3 H 4.03 0.02 2 1332 110 110 GLY C C 174.5 0.2 1 1333 110 110 GLY CA C 45.4 0.2 1 1334 110 110 GLY N N 110.1 0.2 1 1335 111 111 GLY H H 8.31 0.02 1 1336 111 111 GLY HA2 H 3.93 0.02 2 1337 111 111 GLY HA3 H 3.93 0.02 2 1338 111 111 GLY C C 173.7 0.2 1 1339 111 111 GLY CA C 45.4 0.2 1 1340 111 111 GLY N N 108.3 0.2 1 1341 112 112 GLN H H 8.28 0.02 1 1342 112 112 GLN HA H 4.27 0.02 1 1343 112 112 GLN HB2 H 1.91 0.02 2 1344 112 112 GLN HB3 H 2.04 0.02 2 1345 112 112 GLN HE21 H 6.80 0.02 1 1346 112 112 GLN HE22 H 7.50 0.02 1 1347 112 112 GLN HG2 H 2.28 0.02 2 1348 112 112 GLN HG3 H 2.28 0.02 2 1349 112 112 GLN C C 175.7 0.2 1 1350 112 112 GLN CA C 55.6 0.2 1 1351 112 112 GLN CB C 29.2 0.2 1 1352 112 112 GLN CD C 180.1 0.2 1 1353 112 112 GLN CG C 33.5 0.2 1 1354 112 112 GLN N N 119.2 0.2 1 1355 112 112 GLN NE2 N 112.4 0.2 1 1356 113 113 LEU H H 8.26 0.02 1 1357 113 113 LEU HA H 4.18 0.02 1 1358 113 113 LEU HB2 H 1.43 0.02 2 1359 113 113 LEU HB3 H 1.51 0.02 2 1360 113 113 LEU HD1 H 0.82 0.02 1 1361 113 113 LEU HD2 H 0.76 0.02 1 1362 113 113 LEU HG H 1.50 0.02 1 1363 113 113 LEU C C 177.0 0.2 1 1364 113 113 LEU CA C 55.1 0.2 1 1365 113 113 LEU CB C 42.1 0.2 1 1366 113 113 LEU CD1 C 24.8 0.02 1 1367 113 113 LEU CD2 C 23.3 0.02 1 1368 113 113 LEU CG C 26.8 0.2 1 1369 113 113 LEU N N 122.8 0.2 1 1370 114 114 GLU H H 8.29 0.02 1 1371 114 114 GLU HA H 4.14 0.02 1 1372 114 114 GLU HB2 H 1.79 0.02 2 1373 114 114 GLU HB3 H 1.85 0.02 2 1374 114 114 GLU HG2 H 2.08 0.02 2 1375 114 114 GLU HG3 H 2.14 0.02 2 1376 114 114 GLU CA C 56.3 0.2 1 1377 114 114 GLU CB C 30.2 0.2 1 1378 114 114 GLU CG C 36.0 0.2 1 1379 114 114 GLU N N 121.0 0.2 1 stop_ save_ save_Nnoesy_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H H 3 H HN stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 106.959 4.548 7.897 4470222 106.975 4.834 7.897 2790150 106.975 1.647 7.894 1313078 106.975 3.567 7.901 1819235 106.975 4.065 7.897 4586628 106.983 3.934 7.895 8414625 107.032 8.957 7.894 5312696 107.081 0.848 7.895 2239026 107.092 1.914 7.899 2580432 108.327 4.033 8.311 4521178 108.342 4.808 8.309 25293884 108.348 3.926 8.310 11925384 108.704 4.325 7.499 4212240 108.813 1.106 7.498 3312074 108.825 7.686 7.504 3813396 108.833 8.025 7.484 2163698 108.845 4.061 7.485 2110413 109.598 7.245 7.835 5251508 109.642 7.843 7.231 5954679 109.750 0.745 7.209 2140834 109.879 2.212 7.201 3631281 109.884 6.435 6.425 61247792 109.894 7.210 6.425 39778700 109.903 6.434 7.199 40794272 110.100 7.504 8.012 4236960 110.121 4.323 8.009 4747352 110.129 4.033 8.000 4854980 110.129 8.300 8.007 1325454 110.133 4.807 8.010 12125755 110.171 3.940 8.002 5174978 110.185 2.279 7.236 2178011 110.202 1.108 8.014 1548446 110.222 1.165 7.152 1400792 110.241 1.815 7.156 3089112 110.279 3.986 7.155 11532275 110.289 0.675 7.151 3999488 110.297 4.827 7.150 2496020 110.297 4.087 7.150 5302855 110.297 3.734 7.155 9478393 110.308 8.671 7.156 8237548 110.321 7.010 7.238 37060860 110.327 7.251 6.999 42003416 110.652 4.185 9.508 3659302 110.663 1.429 9.511 4633278 110.664 9.281 9.515 2030808 110.668 7.849 9.512 3326234 110.683 0.654 9.508 2314472 110.684 0.992 9.509 8141485 110.685 2.319 9.511 3555930 110.691 11.024 9.512 1492404 110.699 2.570 9.510 1751238 110.739 3.729 9.502 1125016 111.280 1.830 7.012 1573986 111.330 6.872 7.012 30723200 111.340 1.385 7.012 6817106 111.342 7.022 6.867 39001544 111.420 1.391 6.869 2847930 111.497 6.757 7.166 53438284 111.498 7.183 6.742 49103040 111.543 1.687 7.169 1964592 111.593 1.462 7.167 1792258 111.733 0.718 7.669 2778771 111.766 4.476 7.668 3679845 111.771 7.905 7.669 4564341 111.782 1.033 7.669 2431266 111.787 3.283 7.670 3161190 111.798 7.455 7.669 7150726 111.811 2.352 7.670 4628152 111.836 7.115 7.672 3361241 111.842 3.665 7.667 1809627 111.954 2.596 7.540 2873668 112.031 6.743 7.543 47395432 112.038 7.554 6.729 58042820 112.044 3.120 7.542 4120623 112.100 0.473 7.672 1469440 112.196 4.808 7.500 7227018 112.260 6.809 7.500 37553632 112.354 7.508 6.796 33366478 112.463 1.924 7.588 6417766 112.469 4.277 7.586 4308714 112.471 4.807 7.586 2641780 112.490 7.783 7.587 12889210 112.513 3.550 7.587 5666588 112.529 3.956 7.584 3039836 112.555 3.730 7.586 3190954 112.841 2.987 7.433 5140482 112.852 2.269 6.998 1506042 112.880 7.444 6.787 53918588 112.881 6.803 7.433 50631104 112.885 2.983 6.790 2884073 112.978 3.413 6.996 1200729 113.025 6.998 7.486 11055315 113.029 7.498 6.987 13208017 113.219 2.651 7.544 2229996 113.228 7.553 6.635 20558428 113.287 6.661 7.552 27545122 113.372 1.194 7.288 1692457 113.416 7.752 7.290 9452218 113.426 0.708 7.290 5396002 113.441 7.827 7.289 8493789 113.450 4.502 7.295 2606884 113.458 2.769 7.295 2275954 113.469 0.961 7.291 4002616 113.477 1.630 7.291 3192354 113.493 4.809 7.777 13396487 113.496 4.651 7.298 1310434 113.513 2.345 7.768 3148192 113.520 6.856 7.767 29535836 113.561 7.782 6.840 35769600 113.561 7.782 6.840 35769600 113.607 1.786 8.529 3030788 113.621 6.852 6.837 95879336 113.700 3.829 8.530 2541514 113.783 3.510 8.526 1362706 113.789 3.736 6.821 1883497 113.872 0.953 8.571 2667973 113.926 1.056 6.821 7473168 113.944 -0.009 6.820 1885217 113.946 0.230 6.824 2114936 113.949 7.113 8.443 1528908 113.950 3.585 6.825 2602257 113.965 2.674 8.446 2078001 113.965 0.459 6.819 4252806 113.966 3.883 6.822 6074641 113.971 5.259 8.449 6801626 113.983 4.610 6.824 3627196 113.989 2.908 8.571 746639 114.001 2.459 8.443 1891844 114.022 8.272 8.574 8596414 114.036 3.529 8.567 2498060 114.046 9.048 8.448 1652497 114.046 2.829 7.571 3371833 114.050 2.827 6.745 2135242 114.051 3.936 8.574 8801512 114.065 7.586 6.746 52602924 114.065 3.597 7.093 1611176 114.069 6.760 7.569 51593588 114.116 6.850 8.443 1330767 114.127 2.201 8.452 1194022 114.144 4.369 8.389 1957589 114.224 4.532 7.101 4837748 114.234 2.456 7.102 2750733 114.239 4.736 7.101 1541943 114.250 1.335 7.106 3018906 114.252 7.973 7.088 1328983 114.284 2.625 8.394 6736196 114.288 -0.711 7.112 2234199 114.295 6.798 8.395 5068254 114.297 4.807 8.393 6992056 114.300 8.664 8.393 5843295 114.305 4.564 8.392 6151350 114.314 1.688 7.101 2631056 114.335 8.283 7.101 2362996 114.344 3.813 8.396 2869509 114.347 1.705 8.395 3250656 114.405 6.878 7.117 1507918 114.518 8.450 8.216 3779380 114.527 3.772 8.215 5221127 114.538 4.783 8.212 1731618 114.553 1.682 8.210 2147497 114.559 6.768 8.217 3657307 114.567 4.069 8.216 6155760 114.579 2.909 8.218 1211319 114.691 2.022 7.837 2512925 114.705 4.202 7.823 1414146 114.714 8.276 9.065 1296744 114.726 7.301 7.836 9747953 114.741 4.653 7.836 3812836 114.750 2.302 7.837 2065458 114.754 2.770 7.836 10089425 114.775 9.521 7.836 3330327 114.775 9.271 7.835 1622503 114.777 0.987 7.836 5910494 114.781 0.710 7.839 2213789 114.791 1.258 9.062 3819722 114.809 7.981 9.061 2482266 114.882 0.764 7.939 2515905 114.897 4.275 9.059 2337803 114.935 9.334 7.944 3434164 114.949 4.808 9.074 7239462 114.962 1.420 7.941 1351261 114.962 3.948 7.952 1621046 114.962 1.245 7.945 894086 114.962 4.820 7.945 1383972 114.970 8.901 7.943 5973847 114.971 0.546 7.944 3434935 114.982 1.010 7.944 2701208 114.998 2.763 9.073 4303481 115.003 5.388 7.943 2521699 115.011 1.780 7.941 7415154 115.018 4.240 9.087 1705079 115.028 3.995 9.082 5665504 115.031 4.571 9.058 1451345 115.031 2.849 9.073 1996739 115.077 7.521 9.086 2412110 115.083 1.829 9.084 5053382 115.087 4.278 7.792 1208766 115.102 1.688 9.083 5386804 115.125 8.704 9.089 1652485 115.135 1.375 9.087 3646488 115.173 2.540 9.086 3337244 115.405 3.541 7.676 1588054 115.405 3.966 7.676 1762911 115.479 7.505 7.674 2723343 115.501 1.953 7.677 3570758 115.502 7.167 7.675 3881108 115.503 4.035 7.680 2494275 115.504 0.475 7.674 2529184 115.525 1.305 7.674 6199268 115.548 1.438 7.670 3277008 115.799 3.640 8.253 1269282 115.827 0.844 7.410 1280822 115.944 7.799 8.259 5132466 115.949 1.342 8.259 2814751 115.966 7.971 8.259 3972983 115.966 4.719 7.375 1888131 115.973 1.728 8.267 1297817 115.973 4.534 8.261 2979156 115.975 4.473 8.262 3983965 115.975 3.420 8.258 6376405 115.977 3.266 8.259 6003358 116.021 7.107 8.256 2589429 116.042 -0.754 8.261 1458035 116.068 7.529 7.375 9934788 116.074 1.826 7.376 7743916 116.083 4.233 7.377 3133668 116.084 8.015 7.374 10780842 116.112 0.668 7.375 7648419 116.117 4.018 7.375 4881218 116.171 6.970 6.962 32330040 116.206 2.894 8.140 3616176 116.215 8.152 6.961 16694297 116.218 6.968 8.138 16479454 116.227 2.875 6.962 3030770 116.283 6.886 10.587 1571570 116.329 0.768 10.586 1310705 116.329 4.079 10.574 4503024 116.329 4.431 10.575 1008992 116.329 0.908 10.590 1269243 116.356 8.444 10.575 2425000 116.362 1.767 8.199 1939885 116.378 4.069 8.210 3527171 116.381 7.689 10.574 1951422 116.404 0.995 8.205 6977516 116.417 4.836 8.204 9394747 116.448 3.749 8.208 2420104 116.468 1.884 8.741 2750820 116.479 3.682 8.742 1758815 116.496 8.886 8.201 2425079 116.518 1.631 8.732 2857580 116.551 2.027 8.739 3405356 116.750 0.677 7.509 3014760 116.783 1.369 7.508 3682659 116.805 6.791 7.509 1244377 116.806 1.665 7.511 1926683 116.823 3.985 7.502 2328150 116.825 7.392 7.508 11034528 116.840 2.359 7.508 4912588 116.842 4.731 7.509 3743488 116.859 1.822 7.509 4221310 116.860 3.041 7.506 3172673 116.878 9.093 7.508 4363995 116.995 1.826 8.662 4472240 116.997 1.641 8.666 2787439 116.999 3.977 8.658 3530251 117.008 4.374 8.654 1909821 117.011 0.703 8.657 3682514 117.038 4.804 8.663 2550672 117.049 7.166 8.663 5727686 117.059 3.544 8.662 1721356 117.066 1.191 8.655 3335592 117.516 4.453 7.759 1999419 117.531 2.848 7.759 2471726 117.543 3.059 7.758 2659126 117.579 3.886 7.757 15553692 117.581 7.599 7.757 8602788 117.581 3.545 7.751 1559606 117.581 3.677 7.754 1308383 117.611 6.828 7.757 5345792 117.665 3.540 8.388 2405941 117.678 8.214 9.060 1285070 117.685 7.069 9.063 2134472 117.698 4.754 8.384 1032196 117.698 7.849 8.372 1980686 117.707 4.278 7.760 2073515 117.712 2.980 8.588 1063220 117.735 2.027 8.381 3725098 117.738 3.390 9.063 1872599 117.740 9.344 9.068 1332326 117.743 9.013 8.379 3662296 117.745 1.788 8.377 2233251 117.748 5.133 9.063 1217994 117.757 6.332 9.063 6737410 117.762 3.006 9.062 3019782 117.781 1.043 9.064 2714369 117.798 1.886 9.062 3119934 117.799 4.825 9.065 1925532 117.812 0.542 8.570 1396242 117.876 1.544 8.581 2063092 117.881 2.300 8.575 1418045 117.890 0.757 8.577 1494794 117.891 5.401 8.580 6782896 117.900 4.818 8.580 3127620 117.939 1.743 8.579 4867756 117.959 2.241 9.242 2236044 117.970 7.980 8.582 2441792 117.976 7.329 8.576 1588625 117.991 1.043 8.576 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55.700 1.640 3.970 7238052 55.702 8.667 3.965 8349268 55.705 0.692 3.966 30315848 55.730 2.685 4.566 4672066 55.740 1.263 4.444 8416514 55.747 1.787 3.706 6249423 55.753 1.688 4.438 6743594 55.756 0.786 3.714 22210858 55.757 1.433 3.714 27448716 55.761 9.273 3.714 10117463 55.803 0.968 3.712 5964166 55.872 6.792 4.146 4431976 55.914 9.705 4.568 2944653 55.928 7.444 4.431 7312840 55.928 8.425 4.436 14377728 55.928 2.652 4.426 6602616 55.981 3.040 4.563 19561608 56.029 1.787 3.965 10027185 56.037 1.268 3.966 21031264 56.037 1.268 3.966 21031264 56.045 0.755 4.365 5139477 56.045 1.136 4.370 9383318 56.045 1.253 4.365 11485966 56.045 7.832 4.365 6095166 56.045 8.594 4.360 14620226 56.045 1.736 4.370 3953397 56.076 9.149 5.095 4432779 56.112 2.944 5.335 7436025 56.139 7.184 3.967 9628348 56.139 7.184 3.967 9628348 56.153 5.118 5.333 8427048 56.156 0.979 6.329 4196329 56.168 8.482 6.331 4055672 56.183 8.215 5.328 3389792 56.216 3.034 6.330 12917234 56.226 8.873 5.331 4519149 56.227 5.125 6.333 6846856 56.235 9.085 6.335 12946022 56.239 1.917 6.340 3247693 56.246 2.312 4.117 2133077 56.260 8.508 5.337 11368870 56.272 7.085 6.331 6200571 56.280 1.180 6.330 3706810 56.287 1.835 4.140 29229200 56.290 0.711 3.967 6190244 56.290 1.399 3.962 14325827 56.290 7.964 3.976 3777985 56.290 8.916 3.967 17362292 56.308 2.540 5.340 6547282 56.351 6.718 3.968 7856838 56.354 0.787 5.114 6667243 56.360 0.541 3.965 16239386 56.360 7.356 5.110 11567376 56.368 9.312 5.112 18179892 56.377 7.077 5.337 4076180 56.397 6.744 5.334 3929420 56.415 2.835 5.116 7081814 56.424 5.361 3.965 4452553 56.476 3.421 6.337 3285887 56.481 1.495 4.150 3463265 56.481 2.110 4.145 10969978 56.481 2.388 4.150 3944538 56.481 2.594 4.155 4750776 56.481 4.806 4.145 9998243 56.481 8.865 4.135 17632274 56.481 8.264 4.150 4321762 56.510 8.465 4.544 4465614 56.556 7.107 4.533 12748837 56.596 5.406 5.726 7322458 56.598 3.848 5.716 4365924 56.603 8.906 5.730 3921330 56.607 4.782 5.726 7611680 56.614 2.460 4.540 8985944 56.620 8.881 4.165 6255588 56.625 3.612 5.726 5029869 56.640 8.556 5.723 23094440 56.673 7.343 3.879 3872689 56.681 1.404 3.902 11376179 56.687 0.924 3.945 19435798 56.688 2.931 4.531 6497010 56.724 0.753 3.897 13444926 56.754 9.151 4.592 17627462 56.754 2.293 4.587 7944187 56.754 2.088 4.597 5450004 56.754 5.414 4.582 5753956 56.809 1.355 3.962 8494532 56.809 1.810 3.962 4224361 56.809 3.539 3.932 14216799 56.809 8.579 3.942 15819814 56.809 8.887 3.962 13471831 56.814 1.947 3.935 2670682 56.878 0.945 3.938 21287640 56.911 8.236 3.934 7020204 56.934 1.683 3.895 4312878 57.037 1.466 3.528 7653062 57.065 1.772 3.527 20343588 57.082 9.320 3.526 21099708 57.082 1.876 4.164 18250048 57.082 1.480 4.160 5457470 57.082 4.835 4.155 3855880 57.082 8.777 4.164 26088220 57.082 1.714 4.160 3861792 57.115 8.542 3.526 9171556 57.176 3.965 5.344 6188720 57.190 6.748 5.347 6218284 57.195 1.773 5.347 6230505 57.222 8.897 5.348 7327301 57.230 9.261 5.347 14591292 57.246 1.956 3.830 12878444 57.246 1.722 3.825 5081324 57.246 1.531 3.825 4301693 57.246 1.253 3.835 8052413 57.246 0.755 3.845 5687345 57.246 8.535 3.830 13207602 57.252 6.718 5.269 2905760 57.257 2.830 5.347 6592156 57.263 2.921 5.349 3627065 57.319 2.685 5.259 5434830 57.339 2.241 5.345 3932704 57.429 8.464 5.261 16528752 57.431 8.858 4.162 4956531 57.468 7.100 5.268 3850474 57.485 2.175 5.246 3737730 57.504 4.860 5.264 6134635 57.572 0.479 4.023 9627547 57.580 0.945 4.023 24071434 57.589 1.244 4.020 8925826 57.594 0.147 3.664 5078798 57.594 0.484 3.649 19258476 57.594 0.733 3.654 7561686 57.594 1.026 3.659 7367464 57.594 7.488 3.649 3036241 57.594 7.868 3.659 7889045 57.595 7.459 4.493 6318454 57.626 8.739 4.101 4176664 57.629 8.689 4.233 9877688 57.665 8.007 4.239 6230347 57.682 7.394 4.233 4823565 57.706 0.912 4.103 13777183 57.715 1.373 4.000 8204754 57.776 1.634 4.103 9816772 57.795 2.312 4.102 6011212 57.874 2.769 4.228 10791151 57.874 2.535 4.243 8241990 57.874 1.832 4.228 8355276 57.874 0.674 4.233 6668211 57.908 7.136 4.501 8815420 57.908 7.663 4.487 7900997 57.908 3.253 4.492 7590990 57.908 2.403 4.492 4024834 57.930 6.843 4.602 3758164 58.038 7.488 3.979 2505737 58.038 8.000 3.989 6907850 58.038 8.938 3.969 17967050 58.038 9.129 3.989 6149154 58.038 1.890 3.989 24771576 58.038 1.700 3.989 20893656 58.038 1.553 3.989 10060540 58.113 3.092 3.823 4815754 58.113 1.788 3.823 16252413 58.113 1.627 3.823 12178193 58.113 1.275 3.818 9008071 58.113 4.161 3.832 5322120 58.113 8.674 3.818 7039084 58.113 8.440 3.813 3253727 58.223 0.674 3.980 5554154 58.242 0.000 4.606 4066992 58.242 0.220 4.606 5376672 58.242 0.440 4.606 5077554 58.242 1.084 4.597 2692022 58.242 8.557 4.606 15390482 58.287 2.117 4.352 34363776 58.287 2.249 4.357 7335608 58.287 3.084 4.352 21620510 58.287 9.282 4.343 8409684 58.287 8.286 4.348 5787045 58.395 1.088 4.348 3059600 58.435 7.788 4.470 6883710 58.435 8.301 4.465 6129246 58.435 3.275 4.460 7247516 58.435 3.436 4.460 10841838 58.466 2.770 4.552 20436636 58.466 2.770 4.552 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8.030 4.039 2550746 59.184 3.128 4.050 10808912 59.210 3.550 4.270 10403346 59.224 7.776 4.273 6024450 59.230 8.550 4.048 4470554 59.239 3.722 4.272 16250209 59.341 7.599 4.271 9206964 59.739 0.850 4.672 8578683 59.739 1.890 4.682 5229190 59.739 8.440 4.675 15882218 59.950 2.117 3.664 8617218 59.950 1.927 3.664 6436373 59.950 1.634 3.669 4422096 59.950 1.033 3.659 13503538 59.950 8.770 3.669 5482674 60.160 2.015 3.517 7933604 60.160 1.810 3.517 5766746 60.160 1.326 3.517 5610229 60.160 1.180 3.508 7254477 60.160 0.725 3.512 5947245 60.160 8.389 3.512 3432244 60.160 0.520 3.522 4565757 60.259 7.382 3.674 2782740 60.356 1.196 4.497 5846686 60.712 1.641 4.492 12909614 60.712 0.718 4.487 9168976 61.002 8.766 4.304 9576745 61.054 1.330 4.303 10686942 61.069 8.875 5.117 10063996 61.074 4.623 4.306 8948242 61.121 5.332 5.119 10779312 61.150 0.799 4.155 16646917 61.150 1.018 4.160 3471834 61.150 1.209 4.160 3910648 61.150 1.605 4.150 4628460 61.150 1.810 4.150 4285162 61.150 1.956 4.155 4933276 61.150 9.282 4.150 25379032 61.161 8.491 5.121 16102961 61.261 0.367 3.516 4361716 61.272 8.722 3.526 6595080 61.278 7.119 3.523 4343151 61.311 0.577 3.526 15364821 61.312 0.907 3.526 11660050 61.359 2.454 3.527 5464620 61.393 1.417 3.526 2808638 61.451 8.227 5.114 2769682 61.451 7.085 5.119 4904797 61.451 6.792 5.124 2813582 61.451 6.352 5.124 5759426 61.451 2.967 5.119 7827614 61.451 2.513 5.119 5011832 61.451 2.337 5.114 4254718 61.451 1.927 5.114 4162021 61.451 1.341 5.124 2604183 61.451 1.194 5.119 11954534 61.451 0.989 5.110 3287922 61.451 3.993 5.119 3481033 61.462 9.083 5.120 2660104 61.587 1.121 4.313 15860392 61.587 7.524 4.309 8497764 61.587 8.022 4.313 5850844 61.622 2.031 3.524 3554410 61.662 3.297 4.157 8968648 61.662 3.004 4.167 8685788 61.662 2.579 4.172 3819643 61.662 6.916 4.172 12314237 61.662 8.015 4.167 6261694 61.662 8.718 4.162 2647490 61.753 4.068 4.172 11275555 61.982 7.653 4.209 4976716 62.055 9.015 4.214 12124730 62.079 4.560 4.213 13872859 62.090 2.179 4.214 8599887 62.217 1.834 4.211 5497378 62.220 1.376 4.193 3709887 62.373 2.011 4.254 7780388 62.389 0.797 4.252 9517316 62.436 9.271 4.254 30077106 62.444 0.994 4.255 18307852 62.543 1.436 4.252 4900616 62.568 3.732 3.978 44745924 62.577 3.981 3.732 48019216 62.577 0.678 3.975 11308916 62.582 0.672 3.737 4496434 62.594 7.162 3.732 14388776 62.617 7.165 3.980 11380878 62.761 0.681 4.013 25963220 62.761 1.224 4.018 4584871 62.761 1.839 4.013 14316420 62.761 7.407 4.028 6638375 62.886 8.415 4.381 3597024 63.034 4.806 4.003 7074109 63.089 8.704 4.428 14674323 63.089 2.579 4.438 7474678 63.123 1.876 4.374 5009348 63.123 2.330 4.389 10623855 63.123 8.660 4.384 21051196 63.123 3.795 4.389 3755730 63.396 7.595 3.724 4289152 63.479 3.547 3.722 31061722 63.480 4.273 3.725 11142298 63.483 0.004 3.730 6644280 63.494 3.726 3.544 31845480 63.500 0.457 3.533 4306057 63.504 0.478 3.723 6453727 63.521 4.277 3.550 7243210 63.528 7.601 3.542 9038032 63.551 0.001 3.545 4954431 64.152 3.634 3.847 47580536 64.152 3.839 3.617 44909732 64.152 5.700 3.617 5593936 64.152 5.700 3.842 4244324 64.152 8.484 3.613 1928935 64.152 8.499 3.847 4125440 64.152 8.923 3.622 5403465 64.152 8.894 3.837 6866608 64.256 8.439 4.187 6380111 64.259 0.866 4.187 32711306 64.291 2.101 4.188 7590198 64.372 2.161 4.360 10834056 64.372 1.927 4.370 7159711 65.516 4.767 4.106 7926432 65.584 4.764 4.013 8421276 65.605 5.437 4.093 3856838 65.607 5.410 4.010 3706804 65.759 6.901 4.003 4167623 65.759 6.887 4.091 3092512 65.759 9.129 4.033 2610951 65.759 9.114 4.096 3309610 66.481 0.791 3.840 8608524 66.481 1.231 3.840 9061326 66.481 1.407 3.840 8767920 66.481 1.817 3.845 5906506 66.481 4.147 3.845 6829828 66.481 8.440 3.835 4970903 66.517 7.455 3.828 2413120 66.601 8.734 3.840 3247020 66.869 7.714 4.083 3261626 66.925 10.597 4.086 14486840 66.942 4.425 4.087 16838298 66.948 6.889 4.086 7818956 66.958 0.899 4.086 14073376 67.102 0.689 4.272 4676007 67.102 1.275 4.277 8578098 67.102 4.015 4.272 8887926 67.102 4.279 4.003 8224626 67.102 2.755 4.262 3206450 67.102 2.784 4.003 3496085 67.102 1.920 4.008 6475302 67.102 1.216 4.003 9647472 67.102 0.674 4.018 2535260 68.074 6.895 4.424 7542384 68.074 8.721 4.182 3649818 68.110 8.429 4.174 2442816 68.125 0.899 4.424 21454386 68.129 7.438 4.193 5197949 68.170 4.091 4.423 13077629 68.229 1.246 4.186 10144260 68.229 4.791 4.182 7917476 68.229 3.810 4.182 10054564 69.206 7.504 4.335 5087184 69.234 8.043 4.341 5134548 69.478 1.121 4.343 18643688 69.503 6.592 3.978 3700736 69.606 8.512 3.978 7917487 69.634 1.205 3.975 17044620 69.661 5.128 3.977 3848633 69.682 2.125 3.973 4848460 69.693 5.411 3.969 2873219 69.751 8.242 4.040 3949210 69.751 9.121 4.055 3273820 69.751 1.092 4.050 9407797 69.751 1.194 4.045 4194620 69.751 0.887 4.040 7253704 70.176 8.748 4.628 5601638 w2 w1 w3 Data 113.616 0.833 7.054 2633308 113.815 1.282 7.052 2673872 113.834 6.724 7.055 2633369 113.930 7.049 7.052 16933218 117.254 6.998 6.618 17959816 117.406 3.897 6.618 2971458 117.546 2.209 7.022 3384318 117.548 1.293 6.641 3071412 117.569 2.669 7.027 1885416 117.571 0.757 6.717 2922888 117.636 2.193 6.767 1756719 117.740 2.924 6.596 2182473 117.806 1.035 6.761 4411951 117.856 7.103 6.767 6684600 117.864 2.643 6.764 3086746 117.867 1.933 6.593 3671706 117.875 1.911 6.763 2786207 117.918 6.857 6.586 15513958 118.001 1.260 6.584 2114204 118.025 2.149 6.587 4136514 118.046 7.379 6.938 14651813 118.130 2.895 6.926 2102190 118.245 1.287 6.935 2905794 118.271 7.040 6.933 20070558 118.335 0.902 6.935 7700844 118.341 0.845 6.691 7343332 118.341 0.845 6.691 7343332 118.473 0.547 6.684 7535253 118.583 4.706 6.930 3661770 118.600 6.942 6.687 9245817 118.683 2.268 6.933 2907886 118.758 7.182 6.321 2586636 119.162 6.736 6.322 2143625 119.177 6.318 6.321 12880423 119.934 3.249 7.201 1420114 119.934 3.431 7.206 2112679 121.813 6.330 7.175 2773386 123.522 6.742 6.740 6048130 123.548 2.478 6.749 1843225 123.954 5.401 6.917 3852654 124.112 6.917 6.917 20318018 124.191 4.097 6.926 2360581 129.082 6.808 6.810 16873658 129.117 7.098 6.807 4317700 129.250 0.789 6.810 1767973 129.268 1.753 6.797 1833174 130.531 0.814 7.191 2502949 130.647 1.554 7.176 1520644 130.867 7.192 7.198 19129646 130.942 1.751 7.202 2610125 131.003 2.348 7.150 1760214 131.073 6.735 7.146 9219392 131.213 7.136 6.743 5731156 131.252 3.318 7.150 1819389 131.913 0.767 6.809 4284378 131.913 1.837 6.820 2150167 131.913 2.394 6.817 4330974 131.913 3.038 6.817 2691064 131.913 3.595 6.820 2379670 131.913 4.767 6.809 6893714 131.977 7.473 6.762 2742435 132.018 2.722 7.324 4778720 132.021 0.604 6.739 2311354 132.034 7.177 7.333 5436606 132.192 0.763 7.324 2455011 132.351 0.548 6.934 2826680 132.351 0.782 6.930 1788082 132.351 3.009 6.934 2032453 132.351 3.273 6.930 2123241 132.351 4.196 6.930 1879653 132.351 6.716 6.930 6763542 132.426 5.374 6.755 1941697 132.514 2.913 6.762 6206594 132.651 0.786 7.097 4090217 132.705 3.963 6.752 3054663 132.768 1.934 7.097 6902752 132.788 0.548 6.934 3895886 132.788 0.958 6.930 1992326 132.788 2.980 6.934 2795474 132.788 3.288 6.934 1538924 132.788 4.181 6.937 2286002 132.788 6.716 6.930 8508761 132.839 2.993 7.098 3850022 132.839 3.066 7.096 4197744 132.855 0.926 7.093 4883494 132.933 6.804 7.101 11211380 133.167 2.690 7.127 2473742 133.304 3.100 7.060 4971230 133.304 6.917 7.059 16598250 133.372 2.255 7.115 2668319 133.446 2.929 7.056 4885598 133.518 2.936 6.862 3564637 133.525 2.151 6.865 2453657 133.642 6.583 6.857 12604987 133.753 2.463 6.858 3644598 133.858 4.730 7.056 2036576 133.896 6.935 7.381 10918469 133.911 5.134 7.381 5644224 133.945 0.841 7.377 4505756 133.968 2.773 7.384 4077460 133.979 2.916 7.007 4555436 134.229 2.831 7.006 4192202 134.234 6.616 7.008 13122021 134.278 7.003 7.007 58707696 134.342 0.994 7.008 2786382 134.412 2.028 7.008 2295078 134.531 1.229 7.015 2894911 ; save_ save_d2o_Cnoesy_peak_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H H stop_ _Sample_label $NC_sample_in_D2O _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 31.062 2.697 3.289 618703 31.062 2.665 3.199 558281 31.062 5.403 3.281 319668 31.062 5.395 3.176 617429 31.062 7.147 3.285 325284 31.062 7.100 3.207 465848 31.094 0.745 4.299 4304961 31.094 1.466 4.170 2550706 31.094 0.767 4.167 2013555 31.094 2.699 5.091 461956 31.094 2.123 4.729 3107556 31.094 1.956 4.729 1539802 31.094 2.202 2.180 2247437 31.171 0.812 1.760 1015621 31.171 0.820 1.901 780916 31.171 1.922 1.756 2404127 31.171 1.797 1.893 1907329 31.171 2.392 1.772 688217 31.171 2.376 1.909 841039 31.171 5.449 1.772 589929 31.171 5.449 1.897 376755 31.226 1.001 4.092 1721838 31.226 1.423 4.084 651073 31.226 3.003 4.092 2266018 31.226 0.711 4.088 531432 31.226 0.477 4.084 748897 31.278 1.790 4.327 1456927 31.281 0.780 4.165 3132686 31.281 1.484 4.173 3485975 31.289 0.527 4.323 2400389 31.290 1.188 4.323 2383222 31.308 1.497 4.318 869395 31.330 2.248 4.318 771505 31.399 1.334 4.080 886031 31.438 0.485 4.075 2802053 31.494 1.953 4.070 899787 31.495 2.640 4.559 613876 31.501 1.038 1.030 2825655 31.515 3.195 4.569 560674 31.544 2.213 4.575 403008 31.544 4.227 4.562 2396927 31.563 0.492 4.076 1958861 31.563 0.711 4.072 672224 31.563 1.321 4.076 597280 31.568 4.620 5.440 1803516 31.568 2.384 5.440 1105301 31.568 2.094 5.432 1390629 31.568 1.907 5.440 1173816 31.568 1.789 5.440 1358310 31.568 0.804 5.444 858956 31.569 1.924 4.268 2032984 31.569 2.057 4.268 1807890 31.569 2.283 4.264 1464747 31.592 1.039 1.854 3775284 31.592 1.860 1.029 2847924 31.592 2.157 1.029 1416716 31.592 4.613 1.037 805790 31.592 4.613 1.854 1297263 31.592 2.149 1.862 2319470 31.592 1.035 1.839 3342092 31.646 1.470 4.058 1325033 31.680 4.154 2.203 888340 31.691 4.236 2.015 300989 31.717 4.155 1.972 828432 31.719 2.658 4.578 445546 31.758 1.689 1.354 2940492 31.758 1.845 1.354 3890558 31.758 2.510 1.370 354519 31.758 4.012 1.358 956772 31.758 0.711 1.374 360532 31.758 6.757 1.366 444148 31.762 1.887 4.046 1925733 31.764 0.854 4.046 5071188 31.775 1.655 4.045 2615885 31.779 2.102 2.331 1334220 31.779 1.907 2.331 3314596 31.779 4.394 2.323 1381544 31.779 3.823 2.315 386787 31.779 3.604 2.331 286652 31.804 4.742 1.945 1367522 31.853 0.703 3.964 3722578 31.859 6.885 1.940 360184 31.866 1.198 3.960 2004163 31.868 1.238 4.440 1172647 31.879 1.689 4.460 890964 31.880 1.647 3.963 839430 31.908 1.257 4.460 841533 31.909 0.844 2.160 1274533 31.909 0.844 1.933 1196427 31.909 1.947 2.148 7446981 31.909 2.135 1.937 10021026 31.909 3.558 2.152 600404 31.909 3.558 1.945 541140 31.909 3.973 1.937 465331 31.909 3.965 2.129 511044 31.909 4.379 1.937 1489749 31.909 4.372 2.164 1722558 31.909 4.739 2.121 817581 31.909 6.577 1.945 695821 31.909 6.593 2.133 327060 31.929 2.689 4.427 1748234 31.929 2.540 4.423 1778907 31.930 1.826 3.966 1345104 31.953 1.444 3.708 3387034 31.962 0.800 3.709 2589308 31.973 0.999 2.015 4964880 31.973 0.999 2.015 4964880 32.000 0.685 3.711 1830743 32.004 4.261 2.013 1266489 32.031 0.977 3.703 592036 32.031 1.220 3.699 539145 32.031 1.806 3.710 556184 32.031 1.634 3.714 493987 32.045 1.767 4.358 1293308 32.045 1.243 4.362 2532990 32.045 1.149 4.362 1493995 32.045 1.001 4.365 385815 32.045 0.743 4.365 845538 32.053 6.850 4.486 1710260 32.075 2.948 4.486 12784106 32.154 1.007 2.018 3521995 32.154 4.269 2.018 1018251 32.280 2.964 6.344 709580 32.280 3.058 6.336 912433 32.324 1.817 6.325 346371 32.366 -3.148 1.640 0 32.371 0.898 6.344 456395 32.378 0.897 3.965 4457210 32.398 5.110 1.949 281717 32.402 2.541 5.360 636048 32.410 0.372 1.354 508183 32.413 5.117 2.326 345115 32.424 5.123 6.333 1317105 32.426 1.391 0.805 1366748 32.427 2.921 5.336 799555 32.432 9.092 6.337 1032843 32.433 7.087 6.340 936978 32.436 1.327 3.963 1877914 32.437 0.815 1.382 1781408 32.443 6.347 6.338 3046366 32.455 3.902 0.799 401960 32.455 3.582 0.807 463945 32.455 1.407 0.807 1330161 32.455 0.516 0.795 556167 32.465 5.128 5.334 1056021 32.475 1.828 4.126 3376008 32.482 2.094 4.118 1451513 32.482 1.821 4.126 3376008 32.482 1.476 4.134 314416 32.483 6.763 6.345 426635 32.492 1.373 1.359 1861415 32.497 0.518 1.381 593229 32.502 5.364 3.956 643792 32.503 6.759 5.353 501526 32.508 1.498 1.922 2017425 32.528 1.654 1.926 4247888 32.529 3.979 1.923 4668294 32.532 1.786 3.964 954023 32.535 7.083 5.341 765647 32.537 0.962 1.941 461127 32.537 0.954 2.356 455292 32.537 1.986 2.340 805737 32.537 2.346 1.949 1138574 32.538 1.376 3.866 352668 32.553 6.742 3.960 1186108 32.567 0.560 3.966 1627119 32.588 2.856 5.108 1130676 32.596 7.367 5.111 2162052 32.608 8.914 3.962 1582257 32.615 0.810 5.106 1251790 32.616 4.450 1.823 952789 32.636 2.737 5.108 899621 32.638 3.996 4.748 1412768 32.638 4.098 4.746 2529203 32.646 5.405 4.749 462744 32.649 2.358 1.824 965523 32.659 2.590 1.825 2900135 32.667 1.836 2.585 2787648 32.693 4.453 2.581 1320710 32.699 2.378 2.582 1004176 32.707 -0.709 4.522 1356631 32.740 2.916 4.521 1289454 32.743 6.855 4.519 500449 32.749 1.358 4.527 633459 32.755 2.111 4.592 635371 32.755 2.299 4.596 1574134 32.755 5.443 4.596 1402337 32.764 2.444 4.525 1622903 32.823 1.712 1.456 2920686 32.823 1.470 1.659 2355418 32.823 3.527 1.675 747180 32.823 3.519 1.448 367104 32.839 5.418 5.737 1743729 32.839 4.714 5.733 325306 32.839 3.862 5.725 920159 32.839 3.604 5.733 1056973 32.946 1.680 1.842 2269356 32.946 1.469 1.842 1506136 32.946 1.344 1.838 1329408 32.946 2.086 1.838 695206 32.946 2.446 1.854 743612 32.946 2.595 1.830 734461 32.946 4.175 1.846 2843335 32.946 4.448 1.834 536845 32.952 0.753 3.900 1542889 32.958 1.416 3.896 2012198 32.973 3.525 1.667 2093343 32.992 1.684 1.451 9679676 33.016 1.411 3.876 1672426 33.023 1.678 3.889 471445 33.028 3.058 4.721 1558996 33.028 2.369 4.733 1166317 33.028 1.361 4.725 480255 33.028 0.766 4.725 712695 33.028 6.796 4.729 2498220 33.082 1.860 4.165 4351550 33.082 1.719 4.157 634749 33.082 1.469 4.157 1094777 33.082 1.383 4.161 722664 33.138 0.978 3.939 2901727 33.138 0.978 3.939 2901727 33.152 3.511 3.939 3266593 33.152 3.511 3.939 3266593 33.171 4.190 2.100 815621 33.181 0.873 2.094 3593426 33.192 0.735 1.233 672438 33.192 0.790 1.773 657684 33.192 1.243 1.777 3187096 33.192 1.783 1.225 2602070 33.192 4.379 1.237 494919 33.192 4.395 1.773 679000 33.192 3.527 1.781 380486 33.192 2.831 1.233 336383 33.192 1.439 1.777 770511 33.192 1.439 1.225 344401 33.192 2.650 4.865 1463506 33.192 5.270 4.865 1740803 33.241 1.786 3.515 4005530 33.246 1.955 3.814 774966 33.246 1.212 3.814 774677 33.251 1.460 3.517 1558069 33.264 4.487 2.215 755435 33.267 4.488 2.193 900847 33.272 0.761 2.217 481748 33.274 1.681 3.521 2194225 33.295 4.466 2.160 1255101 33.306 1.240 1.833 1104349 33.307 2.391 2.156 3693356 33.312 2.388 2.218 3564344 33.362 6.790 1.844 362240 33.369 2.451 1.850 4446719 33.378 1.864 2.439 4207346 33.381 1.537 2.446 631173 33.381 4.467 2.439 708236 33.384 1.704 1.848 1351628 33.395 0.934 1.845 528239 33.398 4.463 1.843 849528 33.399 1.168 5.342 486408 33.411 2.907 5.353 779052 33.415 1.699 2.446 1208310 33.416 0.765 5.364 393398 33.424 0.942 2.453 629995 33.430 1.790 5.357 965927 33.437 1.542 1.852 721111 33.442 8.900 5.343 685028 33.453 9.282 5.348 1448670 33.453 2.909 5.382 636233 33.462 2.067 0.583 1984669 33.472 1.421 5.360 371371 33.484 1.421 0.584 2261183 33.487 0.929 0.584 4428798 33.503 3.538 0.581 2704092 33.507 3.985 5.348 617202 33.507 6.738 0.583 2717282 33.508 3.087 4.791 883965 33.512 0.763 4.789 533211 33.518 6.905 0.578 1339018 33.528 7.125 0.584 857297 33.536 7.459 0.574 561095 33.538 5.112 4.784 1314051 33.546 2.922 0.584 845657 33.547 6.741 5.367 397059 33.547 2.498 0.581 1360378 33.553 7.106 5.260 788207 33.555 2.340 4.788 756953 33.557 4.881 5.254 1741759 33.563 6.772 4.784 768174 33.576 2.670 5.251 949149 33.594 0.178 3.649 531795 33.594 0.342 3.649 743051 33.594 0.483 3.645 3427028 33.594 0.718 3.645 1545321 33.594 1.046 3.645 1128228 33.605 2.186 5.248 524713 33.616 0.211 0.578 782041 33.645 6.801 5.258 399402 33.721 0.491 4.017 1490660 33.726 1.908 2.266 3501546 33.726 2.049 2.273 4188217 33.726 4.286 2.266 1816879 33.729 1.988 3.998 492106 33.754 1.367 3.999 936423 33.757 1.267 4.027 1150866 33.780 0.953 4.024 2765912 33.782 6.852 5.284 328267 33.813 0.985 0.725 2558574 33.853 7.371 0.740 559390 33.869 2.349 4.109 889414 33.874 0.688 4.229 1477195 33.874 1.853 4.221 1313628 33.874 2.549 4.225 1498193 33.874 2.768 4.225 1997393 33.874 2.730 4.225 1616832 33.883 1.134 0.740 2231369 33.884 8.911 0.753 523122 33.889 2.850 0.739 1281077 33.893 0.890 0.740 5303142 33.895 0.914 4.110 2215374 33.898 4.825 0.742 2783506 33.902 1.791 0.740 3488348 33.908 2.360 4.490 1048003 33.908 3.299 4.493 1508094 33.908 7.147 4.493 1377999 33.910 9.268 0.734 447075 33.914 1.644 4.110 2009704 33.918 2.724 0.737 1185419 33.929 3.192 0.747 680288 33.932 2.205 0.734 815582 34.038 1.838 3.982 2877203 34.038 1.752 3.986 1072125 34.038 1.384 3.986 493191 34.048 2.316 1.855 872336 34.055 0.015 4.584 1173009 34.055 0.242 4.584 1397106 34.055 0.469 4.573 805665 34.055 1.040 4.584 663909 34.055 5.177 4.596 675570 34.055 8.524 4.584 638324 34.083 6.929 2.289 633698 34.091 2.127 1.856 1160596 34.096 4.707 2.277 2300095 34.096 4.707 2.277 2300095 34.102 0.809 2.278 1159424 34.113 3.095 3.809 1023569 34.113 2.040 3.817 306496 34.113 1.695 3.813 2465480 34.113 1.273 3.813 1639080 34.113 4.182 3.813 526477 34.124 1.786 2.280 3038269 34.128 4.733 1.841 1030840 34.132 3.698 1.844 868802 34.171 4.352 2.277 600457 34.241 7.312 4.784 786575 34.241 4.082 4.776 879541 34.241 3.777 4.784 684913 34.241 3.183 4.807 434067 34.241 2.706 4.776 1135956 34.241 1.775 4.807 585980 34.241 1.032 4.792 859619 34.241 0.766 4.815 1692232 34.287 2.096 4.334 4341442 34.287 2.229 4.342 1446302 34.287 2.846 4.342 691624 34.287 3.081 4.338 1295714 34.420 0.711 1.640 642745 34.420 1.071 1.644 366698 34.420 1.955 1.628 2587167 34.420 2.166 1.636 511305 34.420 2.111 1.933 965081 34.420 4.747 1.632 775588 34.439 0.680 3.967 775541 34.439 1.580 3.967 1811498 34.439 1.689 3.963 1661213 34.439 1.869 3.963 2228236 34.439 3.167 3.974 339735 34.448 0.702 1.940 552214 34.448 1.039 1.940 459589 34.448 1.641 1.936 2741392 34.448 4.746 1.924 661085 34.448 0.683 1.645 513491 34.448 2.139 1.639 544843 34.453 0.679 1.822 5487689 34.496 4.559 4.808 700739 34.521 3.991 2.192 491313 34.531 4.010 1.827 1394268 34.554 9.095 4.784 543023 34.572 3.991 2.385 355069 34.592 2.784 4.555 2218833 34.611 1.752 3.615 915812 34.611 1.353 3.619 1026139 34.611 1.126 3.619 1030862 34.611 0.758 3.615 357248 34.611 0.164 3.615 2138222 34.611 -0.704 3.615 657023 34.631 4.609 2.348 984044 34.642 2.767 4.552 2107948 34.642 2.853 4.552 2020161 34.655 3.386 4.540 768881 34.655 3.230 4.551 830781 34.656 7.045 4.348 736465 34.656 1.850 1.682 1396192 34.685 4.603 2.291 937636 34.692 1.867 1.249 684043 34.719 2.913 4.349 2660454 34.721 3.092 4.346 2242139 34.747 1.091 4.371 350229 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