data_16298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the domain N-terminal to the integrase domain of SH1003 from Staphylococcus haemolyticus. Northeast Structural Genomics Consortium Target ShR105F (64-166). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Belote Rachel L. . 4 Foote Erica L. . 5 Janjua Haleema . . 6 Nair R. . . 7 Rost Burkhard . . 8 Swapna G.V.T . . 9 Acton Thomas B. . 10 Xiao Rong . . 11 Everett John K. . 12 Montelio Gaetano T. . 13 Kennedy Michael A. . stop_ _BMRB_accession_number 16298 _BMRB_flat_file_name bmr16298.str _Entry_type new _Submission_date 2009-05-12 _Accession_date 2009-05-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'residues 64-166 of SH1003' 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' 803 '13C chemical shifts' 511 '15N chemical shifts' 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-11 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of the domain N-terminal to the integrase domain of SH1003 from Staphylococcus haemolyticus. Northeast Structural Genomics Consortium Target ShR105F (64-166). ; _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 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Belote Rachel L. . 4 Foote Erica L. . 5 Janjua Haleema . . 6 Nair R. . . 7 Rost Burkhard . . 8 Swapna G.V.T . . 9 Acton Thomas B. . 10 Xiao Rong . . 11 Everett John K. . 12 Montelio 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 SH1003 $SH1003 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH1003 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH1003 _Molecular_mass 13123.101 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; TFKQVADDWLKQYANDVKVS SVRAREKAIQHAIERFNTKP IQTIKKHDYQRFVDDISAQY SKNYVDSIVASTNMIFKYAY DTRLIKAMPSEGIKRPKKKV SVELEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 THR 2 PHE 3 LYS 4 GLN 5 VAL 6 ALA 7 ASP 8 ASP 9 TRP 10 LEU 11 LYS 12 GLN 13 TYR 14 ALA 15 ASN 16 ASP 17 VAL 18 LYS 19 VAL 20 SER 21 SER 22 VAL 23 ARG 24 ALA 25 ARG 26 GLU 27 LYS 28 ALA 29 ILE 30 GLN 31 HIS 32 ALA 33 ILE 34 GLU 35 ARG 36 PHE 37 ASN 38 THR 39 LYS 40 PRO 41 ILE 42 GLN 43 THR 44 ILE 45 LYS 46 LYS 47 HIS 48 ASP 49 TYR 50 GLN 51 ARG 52 PHE 53 VAL 54 ASP 55 ASP 56 ILE 57 SER 58 ALA 59 GLN 60 TYR 61 SER 62 LYS 63 ASN 64 TYR 65 VAL 66 ASP 67 SER 68 ILE 69 VAL 70 ALA 71 SER 72 THR 73 ASN 74 MET 75 ILE 76 PHE 77 LYS 78 TYR 79 ALA 80 TYR 81 ASP 82 THR 83 ARG 84 LEU 85 ILE 86 LYS 87 ALA 88 MET 89 PRO 90 SER 91 GLU 92 GLY 93 ILE 94 LYS 95 ARG 96 PRO 97 LYS 98 LYS 99 LYS 100 VAL 101 SER 102 VAL 103 GLU 104 LEU 105 GLU 106 HIS 107 HIS 108 HIS 109 HIS 110 HIS 111 HIS stop_ _Sequence_homology_query_date 2009-06-13 _Sequence_homology_query_revised_last_date 2009-06-13 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 DBJ BAE04312 "int [Staphylococcus haemolyticus JCSC1435]" 92.79 391 100.00 100.00 2.49e-53 REF YP_252918 "hypothetical protein SH1003 [Staphylococcus haemolyticus JCSC1435]" 92.79 391 100.00 100.00 2.49e-53 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 $SH1003 'Staphylococcus haemolyticus' 1283 Bacteria . Staphylococcus haemolyticus SH1003 residues(64-166) 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 $SH1003 'recombinant technology' . Escherichia coli 'BL21(DE3) pMGK' 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH1003 0.84 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH1003 0.79 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 $SH1003 0.84 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2008 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 2.1.3 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_CNS _Saveframe_category software _Name CNS _Version 1.2 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 3.113 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 solution' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.30 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 5.1 loop_ _Vendor _Address _Electronic_address '(PdbStat)-Roberto Tejero and Gaetano T. Montelione' . . stop_ loop_ _Task 'structure solution' 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 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_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5_sample save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC_sample save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_sample save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_sample save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_3D_(H)CCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC_sample_in_D2O save_ save_4D_CC_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC NOESY' _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 293 1 K pH 6.5 0.1 pH pressure 1 . atm 'ionic strength' 0.2 0.02 M 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 SH1003 _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 64 1 THR H H 8.96 0.02 1 2 64 1 THR HA H 3.51 0.02 1 3 64 1 THR HB H 4.55 0.02 1 4 64 1 THR HG2 H 1.33 0.02 1 5 64 1 THR CA C 63.6 0.2 1 6 64 1 THR CB C 71.2 0.2 1 7 64 1 THR CG2 C 21.5 0.2 1 8 64 1 THR N N 122.9 0.2 1 9 65 2 PHE HA H 3.70 0.02 1 10 65 2 PHE HB2 H 3.16 0.02 2 11 65 2 PHE HB3 H 2.88 0.02 2 12 65 2 PHE HD1 H 6.75 0.02 3 13 65 2 PHE HD2 H 6.75 0.02 3 14 65 2 PHE HE1 H 6.61 0.02 3 15 65 2 PHE HE2 H 6.61 0.02 3 16 65 2 PHE HZ H 6.33 0.02 1 17 65 2 PHE C C 175.9 0.2 1 18 65 2 PHE CA C 63.7 0.2 1 19 65 2 PHE CB C 39.1 0.2 1 20 65 2 PHE CD1 C 131.4 0.02 3 21 65 2 PHE CD2 C 131.4 0.02 3 22 65 2 PHE CE1 C 131.1 0.02 3 23 65 2 PHE CE2 C 131.1 0.02 3 24 65 2 PHE CZ C 128.8 0.2 1 25 66 3 LYS H H 8.44 0.02 1 26 66 3 LYS HA H 3.73 0.02 1 27 66 3 LYS HB2 H 1.92 0.02 2 28 66 3 LYS HB3 H 1.73 0.02 2 29 66 3 LYS HD2 H 1.66 0.02 2 30 66 3 LYS HD3 H 1.66 0.02 2 31 66 3 LYS HE2 H 3.14 0.02 2 32 66 3 LYS HE3 H 2.91 0.02 2 33 66 3 LYS HG2 H 1.41 0.02 2 34 66 3 LYS HG3 H 1.34 0.02 2 35 66 3 LYS C C 176.5 0.2 1 36 66 3 LYS CA C 60.1 0.2 1 37 66 3 LYS CB C 32.7 0.2 1 38 66 3 LYS CD C 29.1 0.2 1 39 66 3 LYS CE C 42.1 0.2 1 40 66 3 LYS CG C 25.4 0.2 1 41 66 3 LYS N N 116.2 0.2 1 42 67 4 GLN H H 7.54 0.02 1 43 67 4 GLN HA H 4 0.02 1 44 67 4 GLN HB2 H 2.16 0.02 2 45 67 4 GLN HB3 H 2.16 0.02 2 46 67 4 GLN HE21 H 7.79 0.02 1 47 67 4 GLN HE22 H 6.94 0.02 1 48 67 4 GLN HG2 H 2.41 0.02 2 49 67 4 GLN HG3 H 2.38 0.02 2 50 67 4 GLN C C 178 0.2 1 51 67 4 GLN CA C 58.7 0.2 1 52 67 4 GLN CB C 28.9 0.2 1 53 67 4 GLN CD C 180.6 0.2 1 54 67 4 GLN CG C 34.2 0.2 1 55 67 4 GLN N N 117.5 0.2 1 56 67 4 GLN NE2 N 115.1 0.2 1 57 68 5 VAL H H 7.73 0.02 1 58 68 5 VAL HA H 3.81 0.02 1 59 68 5 VAL HB H 1.72 0.02 1 60 68 5 VAL HG1 H 0.87 0.02 2 61 68 5 VAL HG2 H 1.04 0.02 2 62 68 5 VAL C C 177.6 0.2 1 63 68 5 VAL CA C 65.9 0.2 1 64 68 5 VAL CB C 31.2 0.2 1 65 68 5 VAL CG1 C 21.9 0.02 2 66 68 5 VAL CG2 C 22.9 0.02 2 67 68 5 VAL N N 119.9 0.2 1 68 69 6 ALA H H 8.39 0.02 1 69 69 6 ALA HA H 3.77 0.02 1 70 69 6 ALA HB H 1.14 0.02 1 71 69 6 ALA C C 179 0.2 1 72 69 6 ALA CA C 55.5 0.2 1 73 69 6 ALA CB C 18.4 0.2 1 74 69 6 ALA N N 121.4 0.2 1 75 70 7 ASP H H 8.29 0.02 1 76 70 7 ASP HA H 4.33 0.02 1 77 70 7 ASP HB2 H 2.78 0.02 2 78 70 7 ASP HB3 H 2.58 0.02 2 79 70 7 ASP C C 176.7 0.2 1 80 70 7 ASP CA C 57.3 0.2 1 81 70 7 ASP CB C 40 0.2 1 82 70 7 ASP N N 118.4 0.2 1 83 71 8 ASP H H 8.3 0.02 1 84 71 8 ASP HA H 4.32 0.02 1 85 71 8 ASP HB2 H 3 0.02 2 86 71 8 ASP HB3 H 2.8 0.02 2 87 71 8 ASP C C 179 0.2 1 88 71 8 ASP CA C 57.4 0.2 1 89 71 8 ASP CB C 40 0.2 1 90 71 8 ASP N N 122.4 0.2 1 91 72 9 TRP H H 8.9 0.02 1 92 72 9 TRP HA H 3.05 0.02 1 93 72 9 TRP HB2 H 3.30 0.02 2 94 72 9 TRP HB3 H 2.65 0.02 2 95 72 9 TRP HD1 H 6.68 0.02 1 96 72 9 TRP HE1 H 9.96 0.02 1 97 72 9 TRP HE3 H 7.29 0.02 1 98 72 9 TRP HH2 H 6.38 0.02 1 99 72 9 TRP HZ2 H 6.84 0.02 1 100 72 9 TRP HZ3 H 6.65 0.02 1 101 72 9 TRP C C 177.5 0.2 1 102 72 9 TRP CA C 61.9 0.2 1 103 72 9 TRP CB C 27.5 0.2 1 104 72 9 TRP CD1 C 126.4 0.2 1 105 72 9 TRP CH2 C 122.4 0.2 1 106 72 9 TRP CZ2 C 115 0.2 1 107 72 9 TRP CZ3 C 120.9 0.2 1 108 72 9 TRP N N 122.9 0.2 1 109 72 9 TRP NE1 N 129.0 0.2 1 110 73 10 LEU H H 8.33 0.02 1 111 73 10 LEU HA H 3 0.02 1 112 73 10 LEU HB2 H 1.67 0.02 2 113 73 10 LEU HB3 H 1.67 0.02 2 114 73 10 LEU HD1 H 0.81 0.02 1 115 73 10 LEU HD2 H 0.81 0.02 1 116 73 10 LEU HG H 1.58 0.02 1 117 73 10 LEU C C 179 0.2 1 118 73 10 LEU CA C 57.4 0.2 1 119 73 10 LEU CB C 41.8 0.2 1 120 73 10 LEU CD1 C 24.4 0.02 1 121 73 10 LEU CD2 C 25.4 0.02 1 122 73 10 LEU CG C 27.1 0.2 1 123 73 10 LEU N N 120.2 0.2 1 124 74 11 LYS H H 7.61 0.02 1 125 74 11 LYS HA H 3.84 0.02 1 126 74 11 LYS HB2 H 1.98 0.02 2 127 74 11 LYS HB3 H 1.82 0.02 2 128 74 11 LYS HD2 H 1.64 0.02 2 129 74 11 LYS HD3 H 1.64 0.02 2 130 74 11 LYS HE2 H 2.92 0.02 2 131 74 11 LYS HE3 H 2.92 0.02 2 132 74 11 LYS HG2 H 1.52 0.02 2 133 74 11 LYS HG3 H 1.37 0.02 2 134 74 11 LYS C C 178.5 0.2 1 135 74 11 LYS CA C 59.1 0.2 1 136 74 11 LYS CB C 32.7 0.2 1 137 74 11 LYS CD C 29.3 0.2 1 138 74 11 LYS CE C 41.9 0.2 1 139 74 11 LYS CG C 25.1 0.2 1 140 74 11 LYS N N 117.4 0.2 1 141 75 12 GLN H H 7.27 0.02 1 142 75 12 GLN HA H 4.04 0.02 1 143 75 12 GLN HB2 H 1.97 0.02 2 144 75 12 GLN HB3 H 1.89 0.02 2 145 75 12 GLN HE21 H 7.30 0.02 1 146 75 12 GLN HE22 H 6.94 0.02 1 147 75 12 GLN HG2 H 2.3 0.02 2 148 75 12 GLN HG3 H 2.18 0.02 2 149 75 12 GLN C C 177.5 0.2 1 150 75 12 GLN CA C 57.4 0.2 1 151 75 12 GLN CB C 28.4 0.2 1 152 75 12 GLN CD C 180.4 0.2 1 153 75 12 GLN CG C 33.5 0.2 1 154 75 12 GLN N N 116.7 0.2 1 155 75 12 GLN NE2 N 113.5 0.2 1 156 76 13 TYR H H 8.17 0.02 1 157 76 13 TYR HA H 4.01 0.02 1 158 76 13 TYR HB2 H 2.28 0.02 2 159 76 13 TYR HB3 H 1.9 0.02 2 160 76 13 TYR HD1 H 6.75 0.02 3 161 76 13 TYR HD2 H 6.75 0.02 3 162 76 13 TYR HE1 H 6.56 0.02 3 163 76 13 TYR HE2 H 6.56 0.02 3 164 76 13 TYR C C 176.4 0.2 1 165 76 13 TYR CA C 59.2 0.2 1 166 76 13 TYR CB C 38.4 0.2 1 167 76 13 TYR CD1 C 132.8 0.02 3 168 76 13 TYR CD2 C 132.8 0.02 3 169 76 13 TYR CE1 C 118.2 0.02 3 170 76 13 TYR CE2 C 118.2 0.02 3 171 76 13 TYR N N 122.5 0.2 1 172 77 14 ALA H H 7.58 0.02 1 173 77 14 ALA HA H 3.82 0.02 1 174 77 14 ALA HB H 1.33 0.02 1 175 77 14 ALA C C 177.8 0.2 1 176 77 14 ALA CA C 53.3 0.2 1 177 77 14 ALA CB C 19.0 0.2 1 178 77 14 ALA N N 118 0.2 1 179 78 15 ASN H H 7.47 0.02 1 180 78 15 ASN HA H 4.49 0.02 1 181 78 15 ASN HB2 H 2.76 0.02 2 182 78 15 ASN HB3 H 2.7 0.02 2 183 78 15 ASN HD21 H 7.57 0.02 1 184 78 15 ASN HD22 H 6.89 0.02 1 185 78 15 ASN C C 175.5 0.2 1 186 78 15 ASN CA C 54.5 0.2 1 187 78 15 ASN CB C 38.9 0.2 1 188 78 15 ASN CG C 176.7 0.2 1 189 78 15 ASN N N 114.3 0.2 1 190 78 15 ASN ND2 N 113.6 0.2 1 191 79 16 ASP H H 7.64 0.02 1 192 79 16 ASP HA H 4.66 0.02 1 193 79 16 ASP HB2 H 2.72 0.02 2 194 79 16 ASP HB3 H 2.57 0.02 2 195 79 16 ASP C C 175.9 0.2 1 196 79 16 ASP CA C 54.7 0.2 1 197 79 16 ASP CB C 42.1 0.2 1 198 79 16 ASP N N 118.1 0.2 1 199 80 17 VAL H H 7.38 0.02 1 200 80 17 VAL HA H 4.31 0.02 1 201 80 17 VAL HB H 1.99 0.02 1 202 80 17 VAL HG1 H 0.78 0.02 1 203 80 17 VAL HG2 H 0.53 0.02 1 204 80 17 VAL C C 175.7 0.2 1 205 80 17 VAL CA C 61.0 0.2 1 206 80 17 VAL CB C 33.8 0.2 1 207 80 17 VAL CG1 C 21.2 0.02 1 208 80 17 VAL CG2 C 19.5 0.02 1 209 80 17 VAL N N 116 0.2 1 210 81 18 LYS H H 8.2 0.02 1 211 81 18 LYS HA H 4.33 0.02 1 212 81 18 LYS HB2 H 1.96 0.02 2 213 81 18 LYS HB3 H 1.88 0.02 2 214 81 18 LYS HD2 H 1.69 0.02 2 215 81 18 LYS HD3 H 1.69 0.02 2 216 81 18 LYS HE2 H 2.97 0.02 2 217 81 18 LYS HE3 H 2.97 0.02 2 218 81 18 LYS HG2 H 1.47 0.02 2 219 81 18 LYS HG3 H 1.39 0.02 2 220 81 18 LYS C C 177.9 0.2 1 221 81 18 LYS CA C 56.3 0.2 1 222 81 18 LYS CB C 32.6 0.2 1 223 81 18 LYS CD C 29.1 0.2 1 224 81 18 LYS CE C 41.6 0.2 1 225 81 18 LYS CG C 24.4 0.2 1 226 81 18 LYS N N 121.4 0.2 1 227 82 19 VAL H H 8.31 0.02 1 228 82 19 VAL HA H 3.82 0.02 1 229 82 19 VAL HB H 2.14 0.02 1 230 82 19 VAL HG1 H 0.96 0.02 2 231 82 19 VAL HG2 H 0.96 0.02 2 232 82 19 VAL C C 177.1 0.2 1 233 82 19 VAL CA C 65.3 0.2 1 234 82 19 VAL CB C 31.9 0.2 1 235 82 19 VAL CG1 C 20.9 0.02 2 236 82 19 VAL CG2 C 20.9 0.02 2 237 82 19 VAL N N 121.8 0.2 1 238 83 20 SER H H 8.43 0.02 1 239 83 20 SER HA H 4.2 0.02 1 240 83 20 SER HB2 H 3.93 0.02 2 241 83 20 SER HB3 H 3.93 0.02 2 242 83 20 SER HG H 5.66 0.02 1 243 83 20 SER C C 177.2 0.2 1 244 83 20 SER CA C 60.7 0.2 1 245 83 20 SER CB C 62.3 0.2 1 246 83 20 SER N N 115.4 0.2 1 247 84 21 SER H H 7.73 0.02 1 248 84 21 SER HA H 4.51 0.02 1 249 84 21 SER HB2 H 4.07 0.02 2 250 84 21 SER HB3 H 4.07 0.02 2 251 84 21 SER HG H 5.53 0.02 1 252 84 21 SER C C 176 0.2 1 253 84 21 SER CA C 60.5 0.2 1 254 84 21 SER CB C 62.8 0.2 1 255 84 21 SER N N 118.5 0.2 1 256 85 22 VAL H H 7.83 0.02 1 257 85 22 VAL HA H 3.64 0.02 1 258 85 22 VAL HB H 2.25 0.02 1 259 85 22 VAL HG1 H 0.93 0.02 1 260 85 22 VAL HG2 H 0.91 0.02 1 261 85 22 VAL C C 177.7 0.2 1 262 85 22 VAL CA C 66.6 0.2 1 263 85 22 VAL CB C 31.7 0.2 1 264 85 22 VAL CG1 C 21.5 0.02 1 265 85 22 VAL CG2 C 23.2 0.02 1 266 85 22 VAL N N 123.4 0.2 1 267 86 23 ARG H H 8.37 0.02 1 268 86 23 ARG HA H 4.18 0.02 1 269 86 23 ARG HB2 H 1.88 0.02 2 270 86 23 ARG HB3 H 1.88 0.02 2 271 86 23 ARG HD2 H 3.22 0.02 2 272 86 23 ARG HD3 H 3.22 0.02 2 273 86 23 ARG HG2 H 1.76 0.02 2 274 86 23 ARG HG3 H 1.76 0.02 2 275 86 23 ARG C C 179 0.2 1 276 86 23 ARG CA C 58.6 0.2 1 277 86 23 ARG CB C 30.2 0.2 1 278 86 23 ARG CD C 43.2 0.2 1 279 86 23 ARG CG C 27.2 0.2 1 280 86 23 ARG N N 118.4 0.2 1 281 87 24 ALA H H 7.74 0.02 1 282 87 24 ALA HA H 4.23 0.02 1 283 87 24 ALA HB H 1.57 0.02 1 284 87 24 ALA C C 181.1 0.2 1 285 87 24 ALA CA C 55.1 0.2 1 286 87 24 ALA CB C 18.3 0.2 1 287 87 24 ALA N N 120.7 0.2 1 288 88 25 ARG H H 7.98 0.02 1 289 88 25 ARG HA H 4.18 0.02 1 290 88 25 ARG HB2 H 2.09 0.02 2 291 88 25 ARG HB3 H 1.86 0.02 2 292 88 25 ARG HD2 H 3.19 0.02 2 293 88 25 ARG HD3 H 3 0.02 2 294 88 25 ARG HG2 H 1.83 0.02 2 295 88 25 ARG HG3 H 1.83 0.02 2 296 88 25 ARG C C 177.8 0.2 1 297 88 25 ARG CA C 58.9 0.2 1 298 88 25 ARG CB C 29.8 0.2 1 299 88 25 ARG CD C 43.3 0.2 1 300 88 25 ARG CG C 27.6 0.2 1 301 88 25 ARG N N 118.7 0.2 1 302 89 26 GLU H H 8.73 0.02 1 303 89 26 GLU HA H 3.83 0.02 1 304 89 26 GLU HB2 H 2.19 0.02 2 305 89 26 GLU HB3 H 2.19 0.02 2 306 89 26 GLU HG2 H 2.27 0.02 2 307 89 26 GLU HG3 H 2.18 0.02 2 308 89 26 GLU C C 178.8 0.2 1 309 89 26 GLU CA C 60 0.2 1 310 89 26 GLU CB C 30.1 0.2 1 311 89 26 GLU CG C 36.7 0.2 1 312 89 26 GLU N N 119.3 0.2 1 313 90 27 LYS H H 7.8 0.02 1 314 90 27 LYS HA H 4.07 0.02 1 315 90 27 LYS HB2 H 1.97 0.02 2 316 90 27 LYS HB3 H 1.97 0.02 2 317 90 27 LYS HD2 H 1.7 0.02 2 318 90 27 LYS HD3 H 1.66 0.02 2 319 90 27 LYS HE2 H 2.98 0.02 2 320 90 27 LYS HE3 H 2.98 0.02 2 321 90 27 LYS HG2 H 1.61 0.02 2 322 90 27 LYS HG3 H 1.41 0.02 2 323 90 27 LYS C C 178.9 0.2 1 324 90 27 LYS CA C 59.2 0.2 1 325 90 27 LYS CB C 32.6 0.2 1 326 90 27 LYS CD C 29.4 0.2 1 327 90 27 LYS CE C 42.2 0.2 1 328 90 27 LYS CG C 24.5 0.2 1 329 90 27 LYS N N 117.7 0.2 1 330 91 28 ALA H H 7.61 0.02 1 331 91 28 ALA HA H 4.27 0.02 1 332 91 28 ALA HB H 1.51 0.02 1 333 91 28 ALA C C 180.1 0.2 1 334 91 28 ALA CA C 55.1 0.2 1 335 91 28 ALA CB C 18.8 0.2 1 336 91 28 ALA N N 120.5 0.2 1 337 92 29 ILE H H 8.18 0.02 1 338 92 29 ILE HA H 4.37 0.02 1 339 92 29 ILE HB H 2.14 0.02 1 340 92 29 ILE HD1 H 1.03 0.02 1 341 92 29 ILE HG12 H 1.81 0.02 2 342 92 29 ILE HG13 H 1.51 0.02 2 343 92 29 ILE HG2 H 0.99 0.02 1 344 92 29 ILE C C 177.5 0.2 1 345 92 29 ILE CA C 63.6 0.2 1 346 92 29 ILE CB C 38.8 0.2 1 347 92 29 ILE CD1 C 15.5 0.2 1 348 92 29 ILE CG1 C 26.2 0.2 1 349 92 29 ILE CG2 C 18.8 0.2 1 350 92 29 ILE N N 108.7 0.2 1 351 93 30 GLN H H 7.7 0.02 1 352 93 30 GLN HA H 3.95 0.02 1 353 93 30 GLN HB2 H 2.04 0.02 2 354 93 30 GLN HB3 H 1.97 0.02 2 355 93 30 GLN HE21 H 7.76 0.02 1 356 93 30 GLN HE22 H 7.07 0.02 1 357 93 30 GLN HG2 H 2.66 0.02 2 358 93 30 GLN HG3 H 2.32 0.02 2 359 93 30 GLN C C 177.8 0.2 1 360 93 30 GLN CA C 58.4 0.2 1 361 93 30 GLN CB C 27.5 0.2 1 362 93 30 GLN CD C 179.6 0.2 1 363 93 30 GLN CG C 32.8 0.2 1 364 93 30 GLN N N 121.2 0.2 1 365 93 30 GLN NE2 N 114.1 0.2 1 366 94 31 HIS H H 7.07 0.02 1 367 94 31 HIS HA H 4.29 0.02 1 368 94 31 HIS HB2 H 3.35 0.02 2 369 94 31 HIS HB3 H 3.28 0.02 2 370 94 31 HIS HE1 H 7.82 0.02 1 371 94 31 HIS C C 177.9 0.2 1 372 94 31 HIS CA C 58.7 0.2 1 373 94 31 HIS CB C 29.1 0.2 1 374 94 31 HIS CE1 C 139.6 0.2 1 375 94 31 HIS N N 114.8 0.2 1 376 95 32 ALA H H 8.17 0.02 1 377 95 32 ALA HA H 3.41 0.02 1 378 95 32 ALA HB H 1.41 0.02 1 379 95 32 ALA C C 178.5 0.2 1 380 95 32 ALA CA C 54.5 0.2 1 381 95 32 ALA CB C 18.8 0.2 1 382 95 32 ALA N N 122.5 0.2 1 383 96 33 ILE H H 8.34 0.02 1 384 96 33 ILE HA H 3.61 0.02 1 385 96 33 ILE HB H 1.95 0.02 1 386 96 33 ILE HD1 H 0.92 0.02 1 387 96 33 ILE HG12 H 1.97 0.02 2 388 96 33 ILE HG13 H 0.85 0.02 2 389 96 33 ILE HG2 H 0.96 0.02 1 390 96 33 ILE C C 178.1 0.2 1 391 96 33 ILE CA C 66.7 0.2 1 392 96 33 ILE CB C 37.8 0.2 1 393 96 33 ILE CD1 C 13.8 0.2 1 394 96 33 ILE CG1 C 30.4 0.2 1 395 96 33 ILE CG2 C 17.8 0.2 1 396 96 33 ILE N N 119.7 0.2 1 397 97 34 GLU H H 8.22 0.02 1 398 97 34 GLU HA H 4.01 0.02 1 399 97 34 GLU HB2 H 2.07 0.02 2 400 97 34 GLU HB3 H 2.07 0.02 2 401 97 34 GLU HG2 H 2.42 0.02 2 402 97 34 GLU HG3 H 2.26 0.02 2 403 97 34 GLU C C 178.3 0.2 1 404 97 34 GLU CA C 59.2 0.2 1 405 97 34 GLU CB C 29.4 0.2 1 406 97 34 GLU CG C 36.4 0.2 1 407 97 34 GLU N N 118.2 0.2 1 408 98 35 ARG H H 7.17 0.02 1 409 98 35 ARG HA H 4 0.02 1 410 98 35 ARG HB2 H 1.49 0.02 2 411 98 35 ARG HB3 H 0.74 0.02 2 412 98 35 ARG HD2 H 3.03 0.02 2 413 98 35 ARG HD3 H 3.03 0.02 2 414 98 35 ARG HG2 H 1.68 0.02 2 415 98 35 ARG HG3 H 1.68 0.02 2 416 98 35 ARG C C 177.3 0.2 1 417 98 35 ARG CA C 56.9 0.2 1 418 98 35 ARG CB C 30.3 0.2 1 419 98 35 ARG CD C 41.6 0.2 1 420 98 35 ARG CG C 25.9 0.2 1 421 98 35 ARG N N 117.3 0.2 1 422 99 36 PHE H H 8.12 0.02 1 423 99 36 PHE HA H 4.58 0.02 1 424 99 36 PHE HB2 H 2.73 0.02 2 425 99 36 PHE HB3 H 1.87 0.02 2 426 99 36 PHE HD1 H 6.38 0.02 3 427 99 36 PHE HD2 H 6.38 0.02 3 428 99 36 PHE HE1 H 6.71 0.02 3 429 99 36 PHE HE2 H 6.71 0.02 3 430 99 36 PHE HZ H 6.84 0.02 1 431 99 36 PHE C C 175 0.2 1 432 99 36 PHE CA C 57.7 0.2 1 433 99 36 PHE CB C 39.3 0.2 1 434 99 36 PHE CD1 C 131.3 0.02 3 435 99 36 PHE CD2 C 131.3 0.02 3 436 99 36 PHE CE1 C 130.0 0.02 3 437 99 36 PHE CE2 C 130.0 0.02 3 438 99 36 PHE CZ C 128.2 0.2 1 439 99 36 PHE N N 114.9 0.2 1 440 100 37 ASN H H 8.05 0.02 1 441 100 37 ASN HA H 4.42 0.02 1 442 100 37 ASN HB2 H 3.09 0.02 2 443 100 37 ASN HB3 H 3.09 0.02 2 444 100 37 ASN HD21 H 7.40 0.02 1 445 100 37 ASN HD22 H 6.92 0.02 1 446 100 37 ASN C C 178.4 0.2 1 447 100 37 ASN CA C 57.8 0.2 1 448 100 37 ASN CB C 40 0.2 1 449 100 37 ASN CG C 176.7 0.2 1 450 100 37 ASN N N 115.7 0.2 1 451 100 37 ASN ND2 N 114.3 0.2 1 452 101 38 THR H H 8.88 0.02 1 453 101 38 THR HA H 4.28 0.02 1 454 101 38 THR HB H 4.70 0.02 1 455 101 38 THR HG2 H 1.29 0.02 1 456 101 38 THR C C 174.6 0.2 1 457 101 38 THR CA C 61.9 0.2 1 458 101 38 THR CB C 68.9 0.2 1 459 101 38 THR CG2 C 22.0 0.2 1 460 101 38 THR N N 111.7 0.2 1 461 102 39 LYS H H 8.82 0.02 1 462 102 39 LYS HA H 4.5 0.02 1 463 102 39 LYS HB2 H 1.86 0.02 2 464 102 39 LYS HB3 H 1.63 0.02 2 465 102 39 LYS HD2 H 1.65 0.02 2 466 102 39 LYS HD3 H 1.48 0.02 2 467 102 39 LYS HE2 H 3.03 0.02 2 468 102 39 LYS HE3 H 3.03 0.02 2 469 102 39 LYS HG2 H 1.66 0.02 2 470 102 39 LYS HG3 H 1.47 0.02 2 471 102 39 LYS CA C 55.3 0.2 1 472 102 39 LYS CB C 32.6 0.2 1 473 102 39 LYS CD C 28.9 0.2 1 474 102 39 LYS CE C 40.6 0.2 1 475 102 39 LYS CG C 24.8 0.2 1 476 102 39 LYS N N 125.6 0.2 1 477 103 40 PRO HA H 4.39 0.02 1 478 103 40 PRO HB2 H 2.26 0.02 2 479 103 40 PRO HB3 H 1.84 0.02 2 480 103 40 PRO HD2 H 3.68 0.02 2 481 103 40 PRO HD3 H 3.61 0.02 2 482 103 40 PRO HG2 H 2 0.02 2 483 103 40 PRO HG3 H 2 0.02 2 484 103 40 PRO C C 180.6 0.2 1 485 103 40 PRO CA C 63.0 0.2 1 486 103 40 PRO CB C 32.4 0.2 1 487 103 40 PRO CD C 50.6 0.2 1 488 103 40 PRO CG C 27.2 0.2 1 489 104 41 ILE H H 9.59 0.02 1 490 104 41 ILE HA H 3.99 0.02 1 491 104 41 ILE HB H 1.65 0.02 1 492 104 41 ILE HD1 H 0.75 0.02 1 493 104 41 ILE HG12 H 1.73 0.02 2 494 104 41 ILE HG13 H 1.36 0.02 2 495 104 41 ILE HG2 H 0.99 0.02 1 496 104 41 ILE C C 175.8 0.2 1 497 104 41 ILE CA C 65 0.2 1 498 104 41 ILE CB C 39.4 0.2 1 499 104 41 ILE CD1 C 15.3 0.2 1 500 104 41 ILE CG1 C 30.6 0.2 1 501 104 41 ILE CG2 C 16.9 0.2 1 502 104 41 ILE N N 129.6 0.2 1 503 105 42 GLN H H 9.46 0.02 1 504 105 42 GLN HA H 4.24 0.02 1 505 105 42 GLN HB2 H 2.23 0.02 2 506 105 42 GLN HB3 H 2.23 0.02 2 507 105 42 GLN HE21 H 7.70 0.02 1 508 105 42 GLN HE22 H 7.08 0.02 1 509 105 42 GLN HG2 H 2.7 0.02 2 510 105 42 GLN HG3 H 2.57 0.02 2 511 105 42 GLN C C 176.1 0.2 1 512 105 42 GLN CA C 58.4 0.2 1 513 105 42 GLN CB C 27.3 0.2 1 514 105 42 GLN CD C 180.6 0.2 1 515 105 42 GLN CG C 33.8 0.2 1 516 105 42 GLN N N 121 0.2 1 517 105 42 GLN NE2 N 111.8 0.2 1 518 106 43 THR H H 8.02 0.02 1 519 106 43 THR HA H 4.46 0.02 1 520 106 43 THR HB H 4.49 0.02 1 521 106 43 THR HG1 H 5.27 0.02 1 522 106 43 THR HG2 H 1.28 0.02 1 523 106 43 THR C C 173.8 0.2 1 524 106 43 THR CA C 61.9 0.2 1 525 106 43 THR CB C 70 0.2 1 526 106 43 THR CG2 C 21.7 0.2 1 527 106 43 THR N N 108.1 0.2 1 528 107 44 ILE H H 6.91 0.02 1 529 107 44 ILE HA H 3.78 0.02 1 530 107 44 ILE HB H 1.66 0.02 1 531 107 44 ILE HD1 H 0.43 0.02 1 532 107 44 ILE HG12 H 1.56 0.02 2 533 107 44 ILE HG13 H 0.53 0.02 2 534 107 44 ILE HG2 H 0.28 0.02 1 535 107 44 ILE C C 174.6 0.2 1 536 107 44 ILE CA C 62.3 0.2 1 537 107 44 ILE CB C 37.6 0.2 1 538 107 44 ILE CD1 C 14.5 0.2 1 539 107 44 ILE CG1 C 27.7 0.2 1 540 107 44 ILE CG2 C 17.0 0.2 1 541 107 44 ILE N N 122.5 0.2 1 542 108 45 LYS H H 9.11 0.02 1 543 108 45 LYS HA H 4.58 0.02 1 544 108 45 LYS HB2 H 2.07 0.02 2 545 108 45 LYS HB3 H 1.52 0.02 2 546 108 45 LYS HD2 H 1.7 0.02 2 547 108 45 LYS HD3 H 1.7 0.02 2 548 108 45 LYS HE2 H 3.05 0.02 2 549 108 45 LYS HE3 H 2.81 0.02 2 550 108 45 LYS HG2 H 1.59 0.02 2 551 108 45 LYS HG3 H 1.47 0.02 2 552 108 45 LYS C C 177.9 0.2 1 553 108 45 LYS CA C 53.9 0.2 1 554 108 45 LYS CB C 34.1 0.2 1 555 108 45 LYS CD C 28.5 0.2 1 556 108 45 LYS CE C 42.3 0.2 1 557 108 45 LYS CG C 24.9 0.2 1 558 108 45 LYS N N 128.5 0.2 1 559 109 46 LYS H H 8.92 0.02 1 560 109 46 LYS HA H 4.32 0.02 1 561 109 46 LYS HB2 H 1.93 0.02 2 562 109 46 LYS HB3 H 1.81 0.02 2 563 109 46 LYS HD2 H 1.68 0.02 2 564 109 46 LYS HD3 H 1.68 0.02 2 565 109 46 LYS HE2 H 2.99 0.02 2 566 109 46 LYS HE3 H 2.92 0.02 2 567 109 46 LYS HG2 H 1.6 0.02 2 568 109 46 LYS HG3 H 1.6 0.02 2 569 109 46 LYS C C 178.9 0.2 1 570 109 46 LYS CA C 60.4 0.2 1 571 109 46 LYS CB C 32.1 0.2 1 572 109 46 LYS CD C 29.7 0.2 1 573 109 46 LYS CE C 42.3 0.2 1 574 109 46 LYS CG C 24 0.2 1 575 109 46 LYS N N 123.6 0.2 1 576 110 47 HIS H H 8.32 0.02 1 577 110 47 HIS HA H 4.44 0.02 1 578 110 47 HIS HB2 H 3.2 0.02 2 579 110 47 HIS HB3 H 3.01 0.02 2 580 110 47 HIS HD2 H 6.60 0.02 1 581 110 47 HIS HE1 H 7.82 0.02 1 582 110 47 HIS C C 177.9 0.2 1 583 110 47 HIS CA C 59.3 0.2 1 584 110 47 HIS CB C 30.3 0.2 1 585 110 47 HIS CD2 C 120.2 0.2 1 586 110 47 HIS CE1 C 138.7 0.2 1 587 110 47 HIS N N 114 0.2 1 588 110 47 HIS ND1 N 231 0.2 1 589 110 47 HIS NE2 N 176.6 0.2 1 590 111 48 ASP H H 6.92 0.02 1 591 111 48 ASP HA H 4.5 0.02 1 592 111 48 ASP HB2 H 3.14 0.02 2 593 111 48 ASP HB3 H 3.04 0.02 2 594 111 48 ASP C C 179.2 0.2 1 595 111 48 ASP CA C 57.1 0.2 1 596 111 48 ASP CB C 41.8 0.2 1 597 111 48 ASP N N 118.5 0.2 1 598 112 49 TYR H H 8.14 0.02 1 599 112 49 TYR HA H 4.66 0.02 1 600 112 49 TYR HB2 H 3.1 0.02 2 601 112 49 TYR HB3 H 2.5 0.02 2 602 112 49 TYR HD1 H 6.97 0.02 3 603 112 49 TYR HD2 H 6.97 0.02 3 604 112 49 TYR HE1 H 6.86 0.02 3 605 112 49 TYR HE2 H 6.86 0.02 3 606 112 49 TYR C C 176.7 0.2 1 607 112 49 TYR CA C 60.3 0.2 1 608 112 49 TYR CB C 38.2 0.2 1 609 112 49 TYR CD1 C 131.8 0.2 3 610 112 49 TYR CD2 C 131.8 0.02 3 611 112 49 TYR CE1 C 118.5 0.02 3 612 112 49 TYR CE2 C 118.5 0.02 3 613 112 49 TYR N N 122.2 0.2 1 614 113 50 GLN H H 9.3 0.02 1 615 113 50 GLN HA H 3.71 0.02 1 616 113 50 GLN HB2 H 2.17 0.02 2 617 113 50 GLN HB3 H 2.17 0.02 2 618 113 50 GLN HE21 H 7.84 0.02 1 619 113 50 GLN HE22 H 7.62 0.02 1 620 113 50 GLN HG2 H 2.33 0.02 2 621 113 50 GLN HG3 H 2.33 0.02 2 622 113 50 GLN C C 177.3 0.2 1 623 113 50 GLN CA C 58.6 0.2 1 624 113 50 GLN CB C 29.1 0.2 1 625 113 50 GLN CD C 180.2 0.2 1 626 113 50 GLN CG C 34.0 0.2 1 627 113 50 GLN N N 119.8 0.2 1 628 113 50 GLN NE2 N 118.2 0.2 1 629 114 51 ARG H H 7.84 0.02 1 630 114 51 ARG HA H 4.12 0.02 1 631 114 51 ARG HB2 H 1.94 0.02 2 632 114 51 ARG HB3 H 1.94 0.02 2 633 114 51 ARG HD2 H 3.29 0.02 2 634 114 51 ARG HD3 H 3.26 0.02 2 635 114 51 ARG HG2 H 1.68 0.02 2 636 114 51 ARG HG3 H 1.68 0.02 2 637 114 51 ARG C C 177.9 0.2 1 638 114 51 ARG CA C 59.3 0.2 1 639 114 51 ARG CB C 30.0 0.2 1 640 114 51 ARG CD C 43.3 0.2 1 641 114 51 ARG CG C 27.6 0.2 1 642 114 51 ARG N N 117.8 0.2 1 643 115 52 PHE H H 7.31 0.02 1 644 115 52 PHE HA H 4.31 0.02 1 645 115 52 PHE HB2 H 3.58 0.02 2 646 115 52 PHE HB3 H 3.17 0.02 2 647 115 52 PHE HD1 H 7.05 0.02 3 648 115 52 PHE HD2 H 7.05 0.02 3 649 115 52 PHE HE1 H 7.10 0.02 3 650 115 52 PHE HE2 H 7.10 0.02 3 651 115 52 PHE HZ H 7.00 0.02 1 652 115 52 PHE C C 175.6 0.2 1 653 115 52 PHE CA C 60.3 0.2 1 654 115 52 PHE CB C 39 0.2 1 655 115 52 PHE CD1 C 132.1 0.02 3 656 115 52 PHE CD2 C 132.1 0.02 3 657 115 52 PHE CE1 C 130.5 0.02 3 658 115 52 PHE CE2 C 130.5 0.02 3 659 115 52 PHE CZ C 128.9 0.2 1 660 115 52 PHE N N 118.7 0.2 1 661 116 53 VAL H H 8.23 0.02 1 662 116 53 VAL HA H 2.9 0.02 1 663 116 53 VAL HB H 1.92 0.02 1 664 116 53 VAL HG1 H 0.66 0.02 1 665 116 53 VAL HG2 H 0.53 0.02 1 666 116 53 VAL C C 179 0.2 1 667 116 53 VAL CA C 66.8 0.2 1 668 116 53 VAL CB C 31.1 0.2 1 669 116 53 VAL CG1 C 21.2 0.02 1 670 116 53 VAL CG2 C 23.5 0.02 1 671 116 53 VAL N N 119.8 0.2 1 672 117 54 ASP H H 9.11 0.02 1 673 117 54 ASP HA H 4.15 0.02 1 674 117 54 ASP HB2 H 2.83 0.02 2 675 117 54 ASP HB3 H 2.6 0.02 2 676 117 54 ASP C C 179.2 0.2 1 677 117 54 ASP CA C 57.9 0.2 1 678 117 54 ASP CB C 39.8 0.2 1 679 117 54 ASP N N 124.8 0.2 1 680 118 55 ASP H H 8.24 0.02 1 681 118 55 ASP HA H 4.39 0.02 1 682 118 55 ASP HB2 H 2.88 0.02 2 683 118 55 ASP HB3 H 2.65 0.02 2 684 118 55 ASP C C 180.2 0.2 1 685 118 55 ASP CA C 57.6 0.2 1 686 118 55 ASP CB C 40.1 0.2 1 687 118 55 ASP N N 121.9 0.2 1 688 119 56 ILE H H 8.35 0.02 1 689 119 56 ILE HA H 4.04 0.02 1 690 119 56 ILE HB H 1.74 0.02 1 691 119 56 ILE HD1 H 0.36 0.02 1 692 119 56 ILE HG12 H 1.32 0.02 2 693 119 56 ILE HG13 H 1.06 0.02 2 694 119 56 ILE HG2 H 0.66 0.02 1 695 119 56 ILE C C 178.6 0.2 1 696 119 56 ILE CA C 64.5 0.2 1 697 119 56 ILE CB C 37.3 0.2 1 698 119 56 ILE CD1 C 13.9 0.2 1 699 119 56 ILE CG1 C 25.8 0.2 1 700 119 56 ILE CG2 C 18.7 0.2 1 701 119 56 ILE N N 116.1 0.2 1 702 120 57 SER H H 8.08 0.02 1 703 120 57 SER HA H 4.38 0.02 1 704 120 57 SER HB2 H 4.05 0.02 2 705 120 57 SER HB3 H 3.84 0.02 2 706 120 57 SER C C 174.5 0.2 1 707 120 57 SER CA C 61.7 0.2 1 708 120 57 SER CB C 63.0 0.2 1 709 120 57 SER N N 117.5 0.2 1 710 121 58 ALA H H 7.19 0.02 1 711 121 58 ALA HA H 4.32 0.02 1 712 121 58 ALA HB H 1.47 0.02 1 713 121 58 ALA C C 177.8 0.2 1 714 121 58 ALA CA C 52.8 0.2 1 715 121 58 ALA CB C 19.1 0.2 1 716 121 58 ALA N N 120.2 0.2 1 717 122 59 GLN H H 7.14 0.02 1 718 122 59 GLN HA H 4.12 0.02 1 719 122 59 GLN HB2 H 1.51 0.02 2 720 122 59 GLN HB3 H 1.31 0.02 2 721 122 59 GLN HE21 H 6.69 0.02 1 722 122 59 GLN HE22 H 7.01 0.02 1 723 122 59 GLN HG2 H 1.99 0.02 2 724 122 59 GLN HG3 H 1.77 0.02 2 725 122 59 GLN C C 175.3 0.2 1 726 122 59 GLN CA C 56.7 0.2 1 727 122 59 GLN CB C 31.7 0.2 1 728 122 59 GLN CD C 179.6 0.2 1 729 122 59 GLN CG C 33.4 0.2 1 730 122 59 GLN N N 115.3 0.2 1 731 122 59 GLN NE2 N 110.5 0.2 1 732 123 60 TYR H H 7.45 0.02 1 733 123 60 TYR HA H 5.04 0.02 1 734 123 60 TYR HB2 H 3.39 0.02 2 735 123 60 TYR HB3 H 2.62 0.02 2 736 123 60 TYR HD1 H 7.03 0.02 3 737 123 60 TYR HD2 H 7.03 0.02 3 738 123 60 TYR HE1 H 6.60 0.02 3 739 123 60 TYR HE2 H 6.60 0.02 3 740 123 60 TYR C C 174.6 0.2 1 741 123 60 TYR CA C 56 0.2 1 742 123 60 TYR CB C 42.7 0.2 1 743 123 60 TYR CD1 C 133.4 0.02 3 744 123 60 TYR CD2 C 133.4 0.02 3 745 123 60 TYR CE1 C 117.7 0.02 3 746 123 60 TYR CE2 C 117.7 0.02 3 747 123 60 TYR N N 116.5 0.2 1 748 124 61 SER H H 8.83 0.02 1 749 124 61 SER HA H 4.4 0.02 1 750 124 61 SER HB2 H 4.28 0.02 2 751 124 61 SER HB3 H 4.12 0.02 2 752 124 61 SER C C 174.6 0.2 1 753 124 61 SER CA C 58 0.2 1 754 124 61 SER CB C 64.4 0.2 1 755 124 61 SER N N 116.2 0.2 1 756 125 62 LYS H H 8.84 0.02 1 757 125 62 LYS HA H 3.89 0.02 1 758 125 62 LYS HB2 H 1.99 0.02 2 759 125 62 LYS HB3 H 1.82 0.02 2 760 125 62 LYS HD2 H 1.68 0.02 2 761 125 62 LYS HD3 H 1.68 0.02 2 762 125 62 LYS HE2 H 3.09 0.02 2 763 125 62 LYS HE3 H 3.09 0.02 2 764 125 62 LYS HG2 H 1.66 0.02 2 765 125 62 LYS HG3 H 1.66 0.02 2 766 125 62 LYS C C 177.9 0.2 1 767 125 62 LYS CA C 60.4 0.2 1 768 125 62 LYS CB C 32.5 0.2 1 769 125 62 LYS CD C 29.1 0.2 1 770 125 62 LYS CE C 42.3 0.2 1 771 125 62 LYS CG C 24.4 0.2 1 772 125 62 LYS N N 123.4 0.2 1 773 126 63 ASN H H 8.67 0.02 1 774 126 63 ASN HA H 4.44 0.02 1 775 126 63 ASN HB2 H 2.8 0.02 2 776 126 63 ASN HB3 H 2.8 0.02 2 777 126 63 ASN HD21 H 7.72 0.02 1 778 126 63 ASN HD22 H 6.99 0.02 1 779 126 63 ASN C C 177.6 0.2 1 780 126 63 ASN CA C 56.3 0.2 1 781 126 63 ASN CB C 37.8 0.2 1 782 126 63 ASN CG C 176.4 0.2 1 783 126 63 ASN N N 114.9 0.2 1 784 126 63 ASN ND2 N 113.0 0.2 1 785 127 64 TYR H H 7.77 0.02 1 786 127 64 TYR HA H 4.5 0.02 1 787 127 64 TYR HB2 H 3.12 0.02 2 788 127 64 TYR HB3 H 3.02 0.02 2 789 127 64 TYR HD1 H 6.83 0.02 3 790 127 64 TYR HD2 H 6.83 0.02 3 791 127 64 TYR HE1 H 6.28 0.02 3 792 127 64 TYR HE2 H 6.28 0.02 3 793 127 64 TYR C C 178.4 0.2 1 794 127 64 TYR CA C 60.1 0.2 1 795 127 64 TYR CB C 38.6 0.2 1 796 127 64 TYR CD1 C 132.7 0.02 3 797 127 64 TYR CD2 C 132.7 0.02 3 798 127 64 TYR CE1 C 118.6 0.02 3 799 127 64 TYR CE2 C 118.6 0.02 3 800 127 64 TYR N N 122.5 0.2 1 801 128 65 VAL H H 8.59 0.02 1 802 128 65 VAL HA H 3.19 0.02 1 803 128 65 VAL HB H 2.14 0.02 1 804 128 65 VAL HG1 H 0.79 0.02 1 805 128 65 VAL HG2 H 0.95 0.02 1 806 128 65 VAL C C 177.6 0.2 1 807 128 65 VAL CA C 67.4 0.2 1 808 128 65 VAL CB C 31.4 0.2 1 809 128 65 VAL CG1 C 21.1 0.02 1 810 128 65 VAL CG2 C 25.3 0.02 1 811 128 65 VAL N N 120.9 0.2 1 812 129 66 ASP H H 8.75 0.02 1 813 129 66 ASP HA H 4.26 0.02 1 814 129 66 ASP HB2 H 2.93 0.02 2 815 129 66 ASP HB3 H 2.64 0.02 2 816 129 66 ASP C C 179.3 0.2 1 817 129 66 ASP CA C 57.7 0.2 1 818 129 66 ASP CB C 39.7 0.2 1 819 129 66 ASP N N 118.6 0.2 1 820 130 67 SER H H 7.33 0.02 1 821 130 67 SER HA H 4.38 0.02 1 822 130 67 SER HB2 H 4 0.02 2 823 130 67 SER HB3 H 4 0.02 2 824 130 67 SER C C 177.5 0.2 1 825 130 67 SER CA C 61.4 0.2 1 826 130 67 SER CB C 63.0 0.2 1 827 130 67 SER N N 115.4 0.2 1 828 131 68 ILE H H 8.28 0.02 1 829 131 68 ILE HA H 3.6 0.02 1 830 131 68 ILE HB H 1.76 0.02 1 831 131 68 ILE HD1 H -0.08 0.02 1 832 131 68 ILE HG12 H 1.16 0.02 2 833 131 68 ILE HG13 H 1.00 0.02 2 834 131 68 ILE HG2 H 0.94 0.02 1 835 131 68 ILE C C 179.6 0.2 1 836 131 68 ILE CA C 66.4 0.2 1 837 131 68 ILE CB C 38.4 0.2 1 838 131 68 ILE CD1 C 13.9 0.2 1 839 131 68 ILE CG1 C 27.5 0.2 1 840 131 68 ILE CG2 C 17.7 0.2 1 841 131 68 ILE N N 125.8 0.2 1 842 132 69 VAL H H 9.13 0.02 1 843 132 69 VAL HA H 3.67 0.02 1 844 132 69 VAL HB H 2.05 0.02 1 845 132 69 VAL HG1 H 0.98 0.02 1 846 132 69 VAL HG2 H 0.9 0.02 1 847 132 69 VAL C C 177.5 0.2 1 848 132 69 VAL CA C 66.8 0.2 1 849 132 69 VAL CB C 32.1 0.2 1 850 132 69 VAL CG1 C 20.9 0.02 1 851 132 69 VAL CG2 C 24 0.02 1 852 132 69 VAL N N 123.3 0.2 1 853 133 70 ALA H H 8.33 0.02 1 854 133 70 ALA HA H 4.09 0.02 1 855 133 70 ALA HB H 1.55 0.02 1 856 133 70 ALA C C 181.7 0.2 1 857 133 70 ALA CA C 55.7 0.2 1 858 133 70 ALA CB C 18.5 0.2 1 859 133 70 ALA N N 120.3 0.2 1 860 134 71 SER H H 7.96 0.02 1 861 134 71 SER HA H 4.19 0.02 1 862 134 71 SER HB2 H 3.87 0.02 2 863 134 71 SER HB3 H 3.72 0.02 2 864 134 71 SER HG H 5.17 0.02 1 865 134 71 SER C C 174.6 0.2 1 866 134 71 SER CA C 62.3 0.2 1 867 134 71 SER CB C 63.6 0.2 1 868 134 71 SER N N 112 0.2 1 869 135 72 THR H H 8.41 0.02 1 870 135 72 THR HA H 4.67 0.02 1 871 135 72 THR HB H 3.54 0.02 1 872 135 72 THR HG2 H 1.21 0.02 1 873 135 72 THR C C 176.9 0.2 1 874 135 72 THR CA C 67.5 0.2 1 875 135 72 THR CB C 68.3 0.2 1 876 135 72 THR CG2 C 23.0 0.2 1 877 135 72 THR N N 119.2 0.2 1 878 136 73 ASN H H 8.95 0.02 1 879 136 73 ASN HA H 4.47 0.02 1 880 136 73 ASN HB2 H 3.08 0.02 2 881 136 73 ASN HB3 H 2.84 0.02 2 882 136 73 ASN HD21 H 7.63 0.02 1 883 136 73 ASN HD22 H 6.58 0.02 1 884 136 73 ASN C C 178.4 0.2 1 885 136 73 ASN CA C 56.0 0.2 1 886 136 73 ASN CB C 37.0 0.2 1 887 136 73 ASN CG C 175.5 0.2 1 888 136 73 ASN N N 121 0.2 1 889 136 73 ASN ND2 N 109.0 0.2 1 890 137 74 MET H H 7.3 0.02 1 891 137 74 MET HA H 3.94 0.02 1 892 137 74 MET HB2 H 1.92 0.02 2 893 137 74 MET HB3 H 1.77 0.02 2 894 137 74 MET HE H 2.18 0.02 1 895 137 74 MET HG2 H 3.02 0.02 2 896 137 74 MET HG3 H 2.6 0.02 2 897 137 74 MET C C 178.4 0.2 1 898 137 74 MET CA C 59.6 0.2 1 899 137 74 MET CB C 31.7 0.2 1 900 137 74 MET CE C 18.1 0.2 1 901 137 74 MET CG C 33.5 0.2 1 902 137 74 MET N N 118.9 0.2 1 903 138 75 ILE H H 6.89 0.02 1 904 138 75 ILE HA H 2.89 0.02 1 905 138 75 ILE HB H 1.54 0.02 1 906 138 75 ILE HD1 H 0.59 0.02 1 907 138 75 ILE HG12 H 0.79 0.02 2 908 138 75 ILE HG13 H 0.27 0.02 2 909 138 75 ILE HG2 H 0.09 0.02 1 910 138 75 ILE C C 178 0.2 1 911 138 75 ILE CA C 65.1 0.2 1 912 138 75 ILE CB C 36.7 0.2 1 913 138 75 ILE CD1 C 14.4 0.2 1 914 138 75 ILE CG1 C 28.8 0.2 1 915 138 75 ILE CG2 C 17.1 0.2 1 916 138 75 ILE N N 120.9 0.2 1 917 139 76 PHE H H 7.27 0.02 1 918 139 76 PHE HA H 4.17 0.02 1 919 139 76 PHE HB2 H 3.12 0.02 1 920 139 76 PHE HB3 H 2.92 0.02 1 921 139 76 PHE HD1 H 6.74 0.02 3 922 139 76 PHE HD2 H 6.74 0.02 3 923 139 76 PHE HE1 H 6.54 0.02 3 924 139 76 PHE HE2 H 6.54 0.02 3 925 139 76 PHE HZ H 6.73 0.02 1 926 139 76 PHE C C 177.3 0.2 1 927 139 76 PHE CA C 62.3 0.2 1 928 139 76 PHE CB C 38.3 0.2 1 929 139 76 PHE CD1 C 131.8 0.02 3 930 139 76 PHE CD2 C 131.8 0.02 3 931 139 76 PHE CE1 C 130.6 0.02 3 932 139 76 PHE CE2 C 130.6 0.02 3 933 139 76 PHE CZ C 128.7 0.2 1 934 139 76 PHE N N 116.5 0.2 1 935 140 77 LYS H H 8.5 0.02 1 936 140 77 LYS HA H 4.33 0.02 1 937 140 77 LYS HB2 H 2 0.02 2 938 140 77 LYS HB3 H 1.85 0.02 2 939 140 77 LYS HD2 H 1.61 0.02 2 940 140 77 LYS HD3 H 1.61 0.02 2 941 140 77 LYS HE2 H 3.05 0.02 2 942 140 77 LYS HE3 H 2.82 0.02 2 943 140 77 LYS HG2 H 1.57 0.02 2 944 140 77 LYS HG3 H 1.57 0.02 2 945 140 77 LYS C C 177.3 0.2 1 946 140 77 LYS CA C 59.1 0.2 1 947 140 77 LYS CB C 32.3 0.2 1 948 140 77 LYS CD C 28.4 0.2 1 949 140 77 LYS CE C 41.9 0.2 1 950 140 77 LYS CG C 24.9 0.2 1 951 140 77 LYS N N 121.2 0.2 1 952 141 78 TYR H H 7.94 0.02 1 953 141 78 TYR HA H 4.57 0.02 1 954 141 78 TYR HB2 H 3.41 0.02 2 955 141 78 TYR HB3 H 3.23 0.02 2 956 141 78 TYR HD1 H 7.15 0.02 3 957 141 78 TYR HD2 H 7.15 0.02 3 958 141 78 TYR HE1 H 6.86 0.02 3 959 141 78 TYR HE2 H 6.86 0.02 3 960 141 78 TYR C C 178.7 0.2 1 961 141 78 TYR CA C 61.2 0.2 1 962 141 78 TYR CB C 39 0.2 1 963 141 78 TYR CD1 C 133.3 0.02 3 964 141 78 TYR CD2 C 133.3 0.02 3 965 141 78 TYR CE1 C 118.3 0.02 3 966 141 78 TYR CE2 C 118.3 0.02 3 967 141 78 TYR N N 121.7 0.2 1 968 142 79 ALA H H 8.51 0.02 1 969 142 79 ALA HA H 3.74 0.02 1 970 142 79 ALA HB H 1.56 0.02 1 971 142 79 ALA C C 177.8 0.2 1 972 142 79 ALA CA C 54.6 0.2 1 973 142 79 ALA CB C 18.7 0.2 1 974 142 79 ALA N N 123 0.2 1 975 143 80 TYR H H 8.58 0.02 1 976 143 80 TYR HA H 4.31 0.02 1 977 143 80 TYR HB2 H 3.35 0.02 2 978 143 80 TYR HB3 H 2.8 0.02 2 979 143 80 TYR HD1 H 6.93 0.02 3 980 143 80 TYR HD2 H 6.93 0.02 3 981 143 80 TYR HE1 H 6.79 0.02 3 982 143 80 TYR HE2 H 6.79 0.02 3 983 143 80 TYR C C 179.7 0.2 1 984 143 80 TYR CA C 60.9 0.2 1 985 143 80 TYR CB C 39.4 0.2 1 986 143 80 TYR CD1 C 133.2 0.02 3 987 143 80 TYR CD2 C 133.2 0.02 3 988 143 80 TYR CE1 C 118.5 0.02 3 989 143 80 TYR CE2 C 118.5 0.02 3 990 143 80 TYR N N 122 0.2 1 991 144 81 ASP H H 9.58 0.02 1 992 144 81 ASP HA H 4.3 0.02 1 993 144 81 ASP HB2 H 2.85 0.02 2 994 144 81 ASP HB3 H 2.69 0.02 2 995 144 81 ASP C C 174.7 0.2 1 996 144 81 ASP CA C 57.4 0.2 1 997 144 81 ASP CB C 40.0 0.2 1 998 144 81 ASP N N 124.3 0.2 1 999 145 82 THR H H 7.62 0.02 1 1000 145 82 THR HA H 4.22 0.02 1 1001 145 82 THR HB H 4.16 0.02 1 1002 145 82 THR HG2 H 0.87 0.02 1 1003 145 82 THR C C 173.2 0.2 1 1004 145 82 THR CA C 61.5 0.2 1 1005 145 82 THR CB C 68.9 0.2 1 1006 145 82 THR CG2 C 21.4 0.2 1 1007 145 82 THR N N 108.1 0.2 1 1008 146 83 ARG H H 7.66 0.02 1 1009 146 83 ARG HA H 3.88 0.02 1 1010 146 83 ARG HB2 H 2.09 0.02 2 1011 146 83 ARG HB3 H 1.91 0.02 2 1012 146 83 ARG HD2 H 3.13 0.02 2 1013 146 83 ARG HD3 H 3.06 0.02 2 1014 146 83 ARG HG2 H 1.41 0.02 2 1015 146 83 ARG HG3 H 1.41 0.02 2 1016 146 83 ARG C C 176 0.2 1 1017 146 83 ARG CA C 57.2 0.2 1 1018 146 83 ARG CB C 25.7 0.2 1 1019 146 83 ARG CD C 43.1 0.2 1 1020 146 83 ARG CG C 27.3 0.2 1 1021 146 83 ARG N N 113.6 0.2 1 1022 147 84 LEU H H 8.75 0.02 1 1023 147 84 LEU HA H 4.19 0.02 1 1024 147 84 LEU HB2 H 1.68 0.02 2 1025 147 84 LEU HB3 H 1.38 0.02 2 1026 147 84 LEU HD1 H 0.88 0.02 1 1027 147 84 LEU HD2 H 0.81 0.02 1 1028 147 84 LEU HG H 1.72 0.02 1 1029 147 84 LEU C C 178.1 0.2 1 1030 147 84 LEU CA C 56.6 0.2 1 1031 147 84 LEU CB C 43.2 0.2 1 1032 147 84 LEU CD1 C 26.0 0.02 1 1033 147 84 LEU CD2 C 22.2 0.02 1 1034 147 84 LEU CG C 26.5 0.2 1 1035 147 84 LEU N N 118.4 0.2 1 1036 148 85 ILE H H 6.93 0.02 1 1037 148 85 ILE HA H 4.78 0.02 1 1038 148 85 ILE HB H 2.21 0.02 1 1039 148 85 ILE HD1 H 1.14 0.02 1 1040 148 85 ILE HG12 H 1.25 0.02 2 1041 148 85 ILE HG13 H 1.13 0.02 2 1042 148 85 ILE HG2 H 0.85 0.02 1 1043 148 85 ILE C C 174.6 0.2 1 1044 148 85 ILE CA C 58.6 0.2 1 1045 148 85 ILE CB C 41.3 0.2 1 1046 148 85 ILE CD1 C 14.0 0.2 1 1047 148 85 ILE CG1 C 24.3 0.2 1 1048 148 85 ILE CG2 C 19.8 0.2 1 1049 148 85 ILE N N 105.9 0.2 1 1050 149 86 LYS H H 8.98 0.02 1 1051 149 86 LYS HA H 4.31 0.02 1 1052 149 86 LYS HB2 H 1.95 0.02 2 1053 149 86 LYS HB3 H 1.73 0.02 2 1054 149 86 LYS HD2 H 1.62 0.02 2 1055 149 86 LYS HD3 H 1.62 0.02 2 1056 149 86 LYS HE2 H 2.95 0.02 2 1057 149 86 LYS HE3 H 2.95 0.02 2 1058 149 86 LYS HG2 H 1.42 0.02 2 1059 149 86 LYS HG3 H 1.39 0.02 2 1060 149 86 LYS C C 175.6 0.2 1 1061 149 86 LYS CA C 56.4 0.2 1 1062 149 86 LYS CB C 33.5 0.2 1 1063 149 86 LYS CD C 29 0.2 1 1064 149 86 LYS CE C 42 0.2 1 1065 149 86 LYS CG C 25.0 0.2 1 1066 149 86 LYS N N 119.4 0.2 1 1067 150 87 ALA H H 7.48 0.02 1 1068 150 87 ALA HA H 4.53 0.02 1 1069 150 87 ALA HB H 1.29 0.02 1 1070 150 87 ALA C C 176.2 0.2 1 1071 150 87 ALA CA C 50.9 0.2 1 1072 150 87 ALA CB C 21.5 0.2 1 1073 150 87 ALA N N 119.6 0.2 1 1074 151 88 MET H H 9.04 0.02 1 1075 151 88 MET HA H 4.52 0.02 1 1076 151 88 MET HB2 H 1.84 0.02 2 1077 151 88 MET HB3 H 1.73 0.02 2 1078 151 88 MET HE H 1.70 0.02 1 1079 151 88 MET HG2 H 2.03 0.02 2 1080 151 88 MET HG3 H 2.03 0.02 2 1081 151 88 MET CA C 52.7 0.2 1 1082 151 88 MET CB C 33.3 0.2 1 1083 151 88 MET CE C 16.5 0.2 1 1084 151 88 MET CG C 32.1 0.2 1 1085 151 88 MET N N 120.8 0.2 1 1086 152 89 PRO HA H 4.2 0.02 1 1087 152 89 PRO HB2 H 1.69 0.02 2 1088 152 89 PRO HB3 H 1.09 0.02 2 1089 152 89 PRO HD2 H 3.68 0.02 2 1090 152 89 PRO HD3 H 2.75 0.02 2 1091 152 89 PRO HG2 H 1.12 0.02 2 1092 152 89 PRO HG3 H 0.16 0.02 2 1093 152 89 PRO C C 172.6 0.2 1 1094 152 89 PRO CA C 63.9 0.2 1 1095 152 89 PRO CB C 31 0.2 1 1096 152 89 PRO CD C 50.5 0.2 1 1097 152 89 PRO CG C 25.9 0.2 1 1098 153 90 SER H H 6.33 0.02 1 1099 153 90 SER HA H 3.92 0.02 1 1100 153 90 SER HB2 H 3.93 0.02 2 1101 153 90 SER HB3 H 3.12 0.02 2 1102 153 90 SER C C 175.1 0.2 1 1103 153 90 SER CA C 57.1 0.2 1 1104 153 90 SER CB C 63.6 0.2 1 1105 153 90 SER N N 104.5 0.2 1 1106 154 91 GLU H H 7.08 0.02 1 1107 154 91 GLU HA H 4.11 0.02 1 1108 154 91 GLU HB2 H 1.94 0.02 1 1109 154 91 GLU HB3 H 1.86 0.02 1 1110 154 91 GLU HG2 H 2.18 0.02 2 1111 154 91 GLU HG3 H 2.1 0.02 2 1112 154 91 GLU C C 176.7 0.2 1 1113 154 91 GLU CA C 56.8 0.2 1 1114 154 91 GLU CB C 30 0.2 1 1115 154 91 GLU CG C 36.2 0.2 1 1116 154 91 GLU N N 123.6 0.2 1 1117 155 92 GLY H H 8.76 0.02 1 1118 155 92 GLY HA2 H 3.96 0.02 2 1119 155 92 GLY HA3 H 3.77 0.02 2 1120 155 92 GLY C C 174.7 0.2 1 1121 155 92 GLY CA C 45.7 0.2 1 1122 155 92 GLY N N 112.6 0.2 1 1123 156 93 ILE H H 7.24 0.02 1 1124 156 93 ILE HA H 4.07 0.02 1 1125 156 93 ILE HB H 1.89 0.02 1 1126 156 93 ILE HD1 H 0.73 0.02 1 1127 156 93 ILE HG12 H 1.67 0.02 2 1128 156 93 ILE HG13 H 1.32 0.02 2 1129 156 93 ILE HG2 H 0.78 0.02 1 1130 156 93 ILE C C 175.8 0.2 1 1131 156 93 ILE CA C 59.8 0.2 1 1132 156 93 ILE CB C 37.9 0.2 1 1133 156 93 ILE CD1 C 11.9 0.2 1 1134 156 93 ILE CG1 C 27.2 0.2 1 1135 156 93 ILE CG2 C 17.8 0.2 1 1136 156 93 ILE N N 119.6 0.2 1 1137 157 94 LYS H H 9.12 0.02 1 1138 157 94 LYS HA H 4.46 0.02 1 1139 157 94 LYS HB2 H 1.72 0.02 2 1140 157 94 LYS HB3 H 1.67 0.02 2 1141 157 94 LYS HD2 H 1.68 0.02 2 1142 157 94 LYS HD3 H 1.68 0.02 2 1143 157 94 LYS HE2 H 2.94 0.02 2 1144 157 94 LYS HE3 H 2.94 0.02 2 1145 157 94 LYS HG2 H 1.42 0.02 2 1146 157 94 LYS HG3 H 1.35 0.02 2 1147 157 94 LYS C C 176.1 0.2 1 1148 157 94 LYS CA C 55.2 0.2 1 1149 157 94 LYS CB C 33.9 0.2 1 1150 157 94 LYS CD C 29 0.2 1 1151 157 94 LYS CE C 42.2 0.2 1 1152 157 94 LYS CG C 24.3 0.2 1 1153 157 94 LYS N N 127.4 0.2 1 1154 158 95 ARG H H 8.52 0.02 1 1155 158 95 ARG HA H 4.58 0.02 1 1156 158 95 ARG HB2 H 1.8 0.02 2 1157 158 95 ARG HB3 H 1.67 0.02 2 1158 158 95 ARG HD2 H 3.06 0.02 2 1159 158 95 ARG HD3 H 3.06 0.02 2 1160 158 95 ARG HG2 H 1.66 0.02 2 1161 158 95 ARG HG3 H 1.46 0.02 2 1162 158 95 ARG CA C 52.5 0.2 1 1163 158 95 ARG CB C 29.7 0.2 1 1164 158 95 ARG CD C 42.1 0.2 1 1165 158 95 ARG CG C 26.5 0.2 1 1166 158 95 ARG N N 123.3 0.2 1 1167 159 96 PRO HA H 4.38 0.02 1 1168 159 96 PRO HB2 H 2.26 0.02 2 1169 159 96 PRO HB3 H 1.82 0.02 2 1170 159 96 PRO HD2 H 3.79 0.02 2 1171 159 96 PRO HD3 H 3.63 0.02 2 1172 159 96 PRO HG2 H 2 0.02 2 1173 159 96 PRO HG3 H 2 0.02 2 1174 159 96 PRO C C 176.7 0.2 1 1175 159 96 PRO CA C 62.9 0.2 1 1176 159 96 PRO CB C 32.4 0.2 1 1177 159 96 PRO CD C 50.7 0.2 1 1178 159 96 PRO CG C 27.6 0.2 1 1179 160 97 LYS H H 8.46 0.02 1 1180 160 97 LYS HA H 4.28 0.02 1 1181 160 97 LYS HB2 H 1.73 0.02 2 1182 160 97 LYS HB3 H 1.73 0.02 2 1183 160 97 LYS HD2 H 1.68 0.02 2 1184 160 97 LYS HD3 H 1.68 0.02 2 1185 160 97 LYS HE2 H 2.99 0.02 2 1186 160 97 LYS HE3 H 2.99 0.02 2 1187 160 97 LYS HG2 H 1.57 0.02 2 1188 160 97 LYS HG3 H 1.42 0.02 2 1189 160 97 LYS C C 176.5 0.2 1 1190 160 97 LYS CA C 56.1 0.2 1 1191 160 97 LYS CB C 33.5 0.2 1 1192 160 97 LYS CD C 29.2 0.2 1 1193 160 97 LYS CE C 42.2 0.2 1 1194 160 97 LYS CG C 24.8 0.2 1 1195 160 97 LYS N N 122.3 0.2 1 1196 161 98 LYS H H 8.31 0.02 1 1197 161 98 LYS HA H 4.28 0.02 1 1198 161 98 LYS HB2 H 1.74 0.02 2 1199 161 98 LYS HB3 H 1.74 0.02 2 1200 161 98 LYS HD2 H 1.66 0.02 2 1201 161 98 LYS HD3 H 1.66 0.02 2 1202 161 98 LYS HE2 H 2.94 0.02 2 1203 161 98 LYS HE3 H 2.94 0.02 2 1204 161 98 LYS HG2 H 1.41 0.02 2 1205 161 98 LYS HG3 H 1.41 0.02 2 1206 161 98 LYS C C 176.3 0.2 1 1207 161 98 LYS CA C 56.1 0.2 1 1208 161 98 LYS CB C 33.4 0.2 1 1209 161 98 LYS CD C 29.1 0.2 1 1210 161 98 LYS CE C 42.1 0.2 1 1211 161 98 LYS CG C 24.4 0.2 1 1212 161 98 LYS N N 123.6 0.2 1 1213 162 99 LYS H H 8.47 0.02 1 1214 162 99 LYS HA H 4.3 0.02 1 1215 162 99 LYS HB2 H 1.78 0.02 2 1216 162 99 LYS HB3 H 1.73 0.02 2 1217 162 99 LYS HD2 H 1.68 0.02 2 1218 162 99 LYS HD3 H 1.68 0.02 2 1219 162 99 LYS HE2 H 2.99 0.02 2 1220 162 99 LYS HE3 H 2.99 0.02 2 1221 162 99 LYS HG2 H 1.42 0.02 2 1222 162 99 LYS HG3 H 1.42 0.02 2 1223 162 99 LYS C C 176.4 0.2 1 1224 162 99 LYS CA C 56.3 0.2 1 1225 162 99 LYS CB C 33.4 0.2 1 1226 162 99 LYS CD C 29.2 0.2 1 1227 162 99 LYS CE C 42.1 0.2 1 1228 162 99 LYS CG C 24.5 0.2 1 1229 162 99 LYS N N 124.7 0.2 1 1230 163 100 VAL H H 8.27 0.02 1 1231 163 100 VAL HA H 4.12 0.02 1 1232 163 100 VAL HB H 2.05 0.02 1 1233 163 100 VAL HG1 H 0.91 0.02 2 1234 163 100 VAL HG2 H 0.91 0.02 2 1235 163 100 VAL C C 176 0.2 1 1236 163 100 VAL CA C 62.3 0.2 1 1237 163 100 VAL CB C 33 0.2 1 1238 163 100 VAL CG1 C 20.5 0.02 2 1239 163 100 VAL CG2 C 20.5 0.02 2 1240 163 100 VAL N N 122.5 0.2 1 1241 164 101 SER H H 8.41 0.02 1 1242 164 101 SER HA H 4.49 0.02 1 1243 164 101 SER HB2 H 3.83 0.02 2 1244 164 101 SER HB3 H 3.83 0.02 2 1245 164 101 SER C C 174.5 0.2 1 1246 164 101 SER CA C 58.1 0.2 1 1247 164 101 SER CB C 63.7 0.2 1 1248 164 101 SER N N 120.1 0.2 1 1249 165 102 VAL H H 8.21 0.02 1 1250 165 102 VAL HA H 4.11 0.02 1 1251 165 102 VAL HB H 2.07 0.02 1 1252 165 102 VAL HG1 H 0.91 0.02 2 1253 165 102 VAL HG2 H 0.91 0.02 2 1254 165 102 VAL C C 176.1 0.2 1 1255 165 102 VAL CA C 62.3 0.2 1 1256 165 102 VAL CB C 32.8 0.2 1 1257 165 102 VAL CG1 C 20.8 0.02 2 1258 165 102 VAL CG2 C 20.2 0.02 2 1259 165 102 VAL N N 122.1 0.2 1 1260 166 103 GLU H H 8.47 0.02 1 1261 166 103 GLU HA H 4.25 0.02 1 1262 166 103 GLU HB2 H 2 0.02 2 1263 166 103 GLU HB3 H 1.89 0.02 2 1264 166 103 GLU HG2 H 2.24 0.02 2 1265 166 103 GLU HG3 H 2.24 0.02 2 1266 166 103 GLU C C 176.4 0.2 1 1267 166 103 GLU CA C 56.4 0.2 1 1268 166 103 GLU CB C 30.0 0.2 1 1269 166 103 GLU CG C 36 0.2 1 1270 166 103 GLU N N 124.1 0.2 1 1271 167 104 LEU H H 8.23 0.02 1 1272 167 104 LEU HA H 4.25 0.02 1 1273 167 104 LEU HB2 H 1.57 0.02 2 1274 167 104 LEU HB3 H 1.48 0.02 2 1275 167 104 LEU HD1 H 0.87 0.02 1 1276 167 104 LEU HD2 H 0.81 0.02 1 1277 167 104 LEU HG H 1.58 0.02 1 1278 167 104 LEU C C 177.4 0.2 1 1279 167 104 LEU CA C 55.2 0.2 1 1280 167 104 LEU CB C 42.3 0.2 1 1281 167 104 LEU CD1 C 24.9 0.02 1 1282 167 104 LEU CD2 C 23.3 0.02 1 1283 167 104 LEU CG C 27.0 0.2 1 1284 167 104 LEU N N 123.1 0.2 1 1285 168 105 GLU H H 8.27 0.02 1 1286 168 105 GLU HA H 4.14 0.02 1 1287 168 105 GLU HB2 H 1.86 0.02 2 1288 168 105 GLU HB3 H 1.86 0.02 2 1289 168 105 GLU HG2 H 2.14 0.02 2 1290 168 105 GLU HG3 H 2.14 0.02 2 1291 168 105 GLU C C 176.2 0.2 1 1292 168 105 GLU CA C 56.8 0.2 1 1293 168 105 GLU CB C 30.3 0.2 1 1294 168 105 GLU CG C 36 0.2 1 1295 168 105 GLU N N 121.1 0.2 1 1296 169 106 HIS H H 8.27 0.02 1 1297 169 106 HIS HA H 4.76 0.02 1 1298 169 106 HIS HB2 H 2.99 0.02 2 1299 169 106 HIS HB3 H 2.82 0.02 2 1300 169 106 HIS CA C 56.3 0.2 1 1301 169 106 HIS CB C 30.4 0.2 1 1302 169 106 HIS N N 119.7 0.2 1 1303 173 110 HIS HA H 4.57 0.02 1 1304 173 110 HIS HB2 H 3.08 0.02 2 1305 173 110 HIS HB3 H 2.97 0.02 2 1306 173 110 HIS CA C 55.9 0.2 1 1307 173 110 HIS CB C 30.2 0.2 1 1308 174 111 HIS H H 8.09 0.02 1 1309 174 111 HIS HA H 4.39 0.02 1 1310 174 111 HIS HB2 H 3.16 0.02 2 1311 174 111 HIS HB3 H 3.04 0.02 2 1312 174 111 HIS CA C 57.3 0.2 1 1313 174 111 HIS CB C 30.2 0.2 1 1314 174 111 HIS N N 125.4 0.2 1 stop_ save_ save_Nnoesy.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N NH 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 108.082 2.845 7.613 6023006 108.086 4.209 7.614 11781569 108.092 0.868 7.613 21327962 108.093 2.597 8.005 2996141 108.096 9.575 7.613 11869231 108.097 4.292 7.614 9308157 108.099 3.738 7.616 3210909 108.101 2.687 7.612 4840292 108.105 5.271 8.012 4387434 108.107 9.450 8.008 9194139 108.108 1.285 8.009 12880854 108.110 4.458 8.007 9388582 108.111 8.761 7.618 2316384 108.118 6.907 8.008 14934128 108.674 1.506 8.178 17318304 108.681 7.609 8.177 10263057 108.681 0.994 8.177 15870701 108.681 7.693 8.177 10473834 108.684 2.151 8.180 6149690 108.687 4.369 8.180 5958260 108.688 1.810 8.179 10166436 108.713 3.842 8.175 4253202 108.989 3.072 7.630 5643354 108.994 6.580 7.629 38873808 109.006 7.631 6.584 31433988 109.011 2.832 7.636 4760752 109.026 0.970 7.629 7304604 109.037 0.970 6.585 5318052 109.069 3.071 6.582 3117027 110.437 1.761 6.686 3983959 110.438 1.977 6.689 7791832 110.439 1.980 7.008 7498502 110.440 6.687 7.009 173516048 110.440 7.004 6.689 307105056 110.451 1.753 7.008 3388054 110.460 1.481 6.691 2587599 111.667 4.424 8.879 3274126 111.686 1.288 8.875 8585775 111.687 3.085 8.876 13023110 111.695 4.276 8.879 3523885 111.848 7.707 7.075 61645512 111.848 2.686 7.702 8205026 111.851 2.686 7.078 5243476 111.854 7.077 7.704 69591992 111.867 2.564 7.703 7268332 111.892 2.564 7.080 4084944 112.037 8.357 7.952 13650163 112.042 4.189 7.952 7819233 112.042 3.607 7.953 3307252 112.056 1.543 7.952 17063712 112.058 3.703 7.951 6002994 112.062 3.884 7.952 8497866 112.080 5.171 7.951 3876698 112.545 3.972 8.754 2330396 112.599 4.111 8.757 3432077 112.963 7.719 6.993 58415948 112.963 6.993 7.722 79702744 112.971 2.794 7.720 7644674 112.995 2.799 6.993 4333558 113.431 1.922 7.294 2583560 113.450 2.313 6.942 3953860 113.451 2.174 6.948 2233630 113.454 3.036 7.299 3593147 113.459 7.294 6.940 96553720 113.460 6.936 7.297 89678400 113.463 2.318 7.300 12058904 113.480 2.185 7.301 4700820 113.545 4.233 7.648 10368051 113.552 0.855 7.649 4317315 113.553 1.404 7.651 15631688 113.561 3.888 7.652 47252360 113.561 4.309 7.650 6849009 113.565 3.101 7.650 4034164 113.568 1.915 7.650 5963131 113.577 8.759 7.651 11270816 113.580 2.072 7.652 4655558 113.586 1.697 7.655 3396455 113.630 6.921 7.654 5834850 113.683 2.717 6.893 7167736 113.687 7.572 6.892 166720640 113.689 6.886 7.568 145991392 113.696 2.718 7.567 13079178 113.708 4.025 7.568 3380256 113.714 4.039 6.893 3020235 113.994 1.801 8.321 3711949 114.018 2.300 7.760 8409852 114.021 3.016 8.319 7355798 114.024 2.660 7.759 11545864 114.030 4.432 8.320 3924975 114.032 1.999 7.763 2907504 114.033 1.534 8.320 3108674 114.035 3.187 8.320 6014714 114.038 7.067 7.760 102964592 114.044 6.914 8.323 4226012 114.052 2.065 8.320 3555970 114.054 7.758 7.069 87122720 114.054 2.664 7.070 4845189 114.250 3.091 7.397 8215006 114.252 7.392 6.915 50338504 114.258 6.905 7.399 54735284 114.265 3.084 6.920 5003980 114.322 4.478 7.472 9485584 114.327 4.029 7.473 3039988 114.329 1.318 7.473 7485198 114.329 2.713 7.471 20449174 114.332 7.615 7.471 17964706 114.345 3.810 7.473 5403510 114.772 3.940 7.069 3138502 114.804 7.390 7.066 8443367 114.806 1.986 7.066 6619464 114.807 0.937 7.068 3073860 114.807 3.107 8.113 2558566 114.812 7.688 7.063 6613892 114.815 3.300 7.062 8359445 114.821 4.285 7.065 7561849 114.821 8.167 7.062 8166396 114.829 6.719 8.116 2541654 114.842 3.607 8.119 2354652 114.842 1.864 8.120 7224448 114.853 2.733 8.119 5124992 114.855 0.726 8.116 9058566 114.859 1.491 8.118 4461875 114.859 4.571 8.117 7261328 114.861 6.391 8.117 5714362 114.862 7.157 8.115 11445777 114.863 3.413 8.114 3781344 114.866 4.011 8.117 3259437 114.882 4.416 8.121 3138711 114.887 3.897 8.670 3652175 114.904 4.277 8.674 3978222 114.907 8.821 8.672 8996996 114.926 4.426 8.671 12440297 114.928 2.794 8.670 28029946 114.934 1.981 8.670 6053639 114.935 1.797 8.671 9317738 114.959 7.766 8.672 11439572 115.040 7.784 6.939 102663800 115.056 6.937 7.792 125676920 115.062 2.389 6.938 5466874 115.063 2.395 7.790 13516727 115.310 1.751 7.134 7928678 115.315 1.976 7.132 12303345 115.316 4.322 7.135 9570160 115.322 1.492 7.135 37129676 115.323 4.110 7.134 18003808 115.329 7.457 7.134 34986964 115.333 1.310 7.134 16557732 115.352 5.032 7.136 2402061 115.391 1.547 7.331 2355424 115.393 2.125 8.430 4290087 115.393 0.943 7.129 3024652 115.398 3.928 8.431 8449016 115.398 8.278 7.327 19650962 115.400 0.963 8.432 5847819 115.405 2.637 7.329 10558978 115.406 8.757 7.330 13978389 115.409 2.929 7.329 17091594 115.411 3.999 7.329 44709040 115.415 4.376 7.328 20847438 115.418 4.490 7.331 8107592 115.427 4.217 8.433 4390174 115.450 1.165 7.321 2750115 115.456 3.170 7.326 2796522 115.643 2.748 8.041 3158698 115.671 1.869 8.043 4980567 115.672 4.012 8.041 2986279 115.675 3.088 8.044 19680964 115.677 4.413 8.045 29024282 115.681 0.964 8.046 4639459 115.697 4.575 8.043 4132295 115.709 3.606 8.042 5782188 115.979 4.651 7.382 6266816 115.981 1.978 7.388 3486429 115.994 7.634 7.381 5879156 115.994 4.316 7.385 3684944 116.001 0.539 7.380 6176238 116.019 2.739 7.387 2066302 116.034 0.781 7.387 3455263 116.037 8.208 7.379 2245171 116.089 2.886 8.348 10941659 116.092 2.650 8.349 4877520 116.093 1.325 8.349 11954065 116.097 8.083 8.350 8307437 116.100 4.365 8.349 3853964 116.101 4.051 8.347 6288448 116.104 0.363 8.350 3482278 116.104 0.663 8.348 11878432 116.106 1.070 8.348 6511537 116.108 1.732 8.353 5519596 116.202 2.891 8.439 3640551 116.203 0.971 8.441 2660361 116.208 1.409 8.432 4017973 116.208 1.333 8.437 5108342 116.213 3.727 8.438 9298531 116.216 1.914 8.440 11210084 116.221 3.152 8.439 6359835 116.223 1.720 8.439 11540606 116.223 2.608 8.815 5700516 116.227 7.534 8.440 7085216 116.229 7.018 8.819 3228402 116.235 4.382 8.817 6051296 116.235 3.034 8.815 3260762 116.239 3.398 8.817 11005662 116.239 4.117 8.818 8619355 116.243 5.035 8.817 18942390 116.274 4.288 8.819 5084065 116.405 1.976 7.455 3438596 116.413 1.311 7.456 6417440 116.421 4.369 7.455 4763278 116.424 7.140 7.457 37834388 116.425 3.401 7.456 6217196 116.428 0.948 7.455 6685725 116.429 1.499 7.458 10110292 116.431 7.019 7.458 11647840 116.434 2.610 7.455 11972974 116.434 4.465 7.263 6143904 116.437 4.102 7.457 6418236 116.438 1.747 7.458 2389550 116.439 5.034 7.456 10518416 116.440 8.496 7.262 11810334 116.440 2.909 7.263 19149574 116.446 0.093 7.264 5229076 116.458 4.173 7.263 9041372 116.465 6.894 7.264 13844028 116.474 1.547 7.263 14077619 116.610 4.301 7.264 2830046 116.628 1.349 7.265 3363825 116.631 2.190 7.265 9493095 116.638 1.847 7.265 31312444 116.657 4.033 7.264 17960506 116.660 3.846 7.264 7503223 116.676 2.317 7.263 19105032 116.683 7.604 7.265 19827206 116.687 8.162 7.264 21125734 117.261 3.407 7.159 7524256 117.263 4.000 7.161 15888517 117.267 8.114 7.162 17973338 117.272 2.066 7.162 20605798 117.273 0.728 7.161 19136434 117.275 1.493 7.162 16350022 117.276 8.197 7.162 17384694 117.298 2.258 7.159 3036200 117.380 2.999 7.600 6483496 117.383 1.511 7.600 11333233 117.390 0.815 7.599 5350252 117.393 1.658 7.599 22427782 117.395 4.307 7.599 6783479 117.396 3.845 7.599 20420572 117.396 1.823 7.599 49974012 117.398 8.342 7.598 18125604 117.403 7.263 7.599 17555482 117.424 1.354 7.600 6187885 117.434 2.895 8.073 3362425 117.434 4.131 8.070 5926791 117.436 0.658 8.070 6242529 117.442 1.458 8.072 3609521 117.446 0.362 8.070 3228682 117.448 1.735 8.074 3924075 117.449 8.346 8.074 14124022 117.450 3.842 8.073 7387627 117.457 4.048 8.071 15139634 117.458 1.071 8.071 10542427 117.459 4.375 8.071 10696404 117.463 7.181 8.072 15130068 117.469 1.316 8.073 7602514 117.476 8.438 7.535 9468919 117.477 2.371 7.535 8179074 117.479 1.711 7.538 9003670 117.487 7.705 7.536 12875325 117.489 2.152 7.535 25650874 117.490 3.745 7.535 3645301 117.490 4.000 7.535 8454231 117.496 1.346 7.534 6158142 117.682 4.218 7.798 7604303 117.683 4.079 7.804 14041375 117.687 8.732 7.800 12021056 117.687 1.614 7.801 12766736 117.694 1.961 7.802 36950276 117.695 2.177 7.801 24554782 117.704 7.597 7.801 16374228 117.766 2.301 7.845 10569788 117.779 2.171 7.842 20752028 117.785 1.682 7.845 15258183 117.789 4.106 7.840 11729672 117.792 1.936 7.844 43099544 117.803 3.705 7.846 4047248 117.803 4.504 7.849 3219534 117.819 4.423 7.847 3427252 117.819 9.300 7.844 8572317 117.820 7.299 7.845 10590755 117.821 0.762 7.847 1979251 117.823 3.257 7.846 2733487 118.056 0.914 7.567 5272370 118.068 1.887 7.566 6452404 118.068 3.816 7.566 14507281 118.075 8.160 7.565 12236600 118.076 7.441 7.567 12839238 118.087 1.319 7.565 39365660 118.093 2.980 7.561 3181987 118.094 4.025 7.566 8137251 118.111 2.298 7.566 8456052 118.113 6.761 7.569 3554707 118.115 7.466 7.638 23030510 118.122 2.559 7.638 22626444 118.128 4.653 7.640 20156588 118.129 2.719 7.639 22454848 118.132 4.481 7.639 14100294 118.136 7.389 7.638 24181448 118.169 2.319 7.845 6143766 118.186 0.774 7.632 5387358 118.191 3.605 8.228 4723730 118.199 2.063 8.228 49219132 118.200 0.959 8.228 15851952 118.203 1.933 8.226 20989106 118.204 4.284 8.228 4710091 118.204 2.412 8.228 16136225 118.206 3.999 8.227 19446650 118.208 7.157 8.228 13754927 118.212 2.256 8.227 10462971 118.216 7.844 7.618 34527244 118.221 7.622 7.843 26017596 118.322 1.558 8.756 2743784 118.368 3.995 8.283 7172456 118.380 1.700 8.751 13993501 118.380 4.183 8.748 5316643 118.387 2.791 8.289 26568972 118.391 1.139 8.290 18218338 118.392 2.572 8.289 13102495 118.393 6.923 8.750 11134588 118.395 7.656 8.751 6654528 118.396 4.323 8.288 13608596 118.397 3.880 8.750 5266558 118.413 3.776 8.290 4716626 118.415 1.390 8.745 5827191 118.440 2.245 8.363 13795908 118.444 3.753 8.754 2257096 118.446 7.825 8.366 8564514 118.446 1.887 8.363 17027412 118.448 0.922 8.361 11154439 118.451 3.638 8.366 2996910 118.453 1.744 8.362 13357601 118.457 7.726 8.368 5987615 118.461 4.192 8.363 9832068 118.480 4.074 7.701 4502566 118.491 1.670 6.922 4059872 118.509 2.077 6.920 4794458 118.513 1.527 6.920 9428611 118.514 0.801 8.749 6907926 118.520 3.031 6.921 28247502 118.521 4.481 6.922 14932810 118.522 0.290 6.922 4569264 118.530 9.104 6.917 4855320 118.530 8.140 6.921 24777344 118.532 2.824 6.920 10612726 118.548 8.314 6.922 6560101 118.610 4.254 8.747 7406730 118.615 0.951 8.749 4377762 118.633 2.935 8.749 11827853 118.634 4.427 8.749 3987949 118.634 2.125 8.749 8995649 118.636 7.324 8.747 8554433 118.642 2.638 8.746 8487679 118.649 0.527 7.306 3600523 118.650 8.588 8.750 6637899 118.657 4.309 7.307 9982345 118.657 3.164 7.307 18450212 118.657 8.239 7.307 16804878 118.658 3.589 7.307 20235298 118.658 0.684 7.304 3598330 118.659 7.845 7.307 13451484 118.669 3.167 8.747 3285979 118.680 7.045 7.307 9708553 118.690 4.658 7.307 7297750 118.690 4.116 7.307 5258089 118.713 1.925 7.306 19053744 118.715 1.692 7.306 4272534 118.732 7.735 7.970 11653951 118.733 3.639 7.969 3860768 118.738 1.574 7.970 15601844 118.739 2.082 7.970 13486704 118.739 1.836 7.969 20616066 118.743 8.727 7.971 14022580 118.749 4.192 7.969 12898049 118.776 0.927 7.968 2475738 118.895 4.461 7.292 3503026 118.895 4.179 7.292 4862990 118.899 2.844 7.292 4717722 118.913 6.879 7.293 11084834 118.917 1.551 7.296 3078543 118.918 3.030 7.293 20272074 118.925 8.938 7.292 7702252 118.937 3.944 7.295 9709180 118.940 2.594 7.292 10066716 119.222 7.961 8.405 7547650 119.223 3.542 8.401 4866779 119.233 4.664 8.403 10226264 119.236 0.965 8.405 4805656 119.241 1.205 8.406 4155599 119.244 8.948 8.404 5460396 119.245 1.540 8.405 2875371 119.255 3.884 8.403 3973965 119.272 3.684 8.404 4795642 119.307 1.531 8.727 3004200 119.328 7.978 8.728 7235848 119.328 0.854 8.973 2165816 119.336 3.840 8.728 5323022 119.336 0.823 8.730 3968006 119.337 2.178 8.729 22117736 119.346 1.839 8.729 4877241 119.350 4.182 8.730 4972418 119.350 1.731 8.971 4487406 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8.814 12521031 125.612 1.482 8.815 4651056 125.618 1.313 8.811 2857088 125.816 3.177 8.278 5586182 125.823 4.002 8.280 8690642 125.825 -0.083 8.275 6338903 125.826 7.326 8.280 11189151 125.829 1.501 8.283 3746211 125.830 1.755 8.279 11080268 125.833 4.368 8.285 3198483 125.836 3.610 8.276 8127785 125.844 0.958 8.278 12701617 125.858 9.130 8.281 6574500 125.861 1.164 8.282 12029414 127.342 8.529 9.125 2604931 127.409 7.844 9.135 3620910 127.436 1.684 9.131 24927094 127.439 0.763 9.132 18464484 127.444 4.067 9.132 46660840 127.446 7.623 9.132 10843279 127.446 1.879 9.133 10622211 127.450 1.422 9.132 8655968 127.450 1.352 9.132 9395572 127.451 4.460 9.131 9743051 127.485 7.235 9.135 3545642 128.418 2.072 9.112 6561873 128.432 3.034 9.112 11261201 128.435 0.285 9.113 8724832 128.437 1.527 9.113 16839760 128.446 3.787 9.112 34023388 128.448 4.571 9.110 7916948 128.448 2.825 9.114 5057659 128.453 1.638 9.111 9873873 128.464 6.910 9.115 5907771 128.912 3.029 9.958 3304566 128.945 3.227 9.957 3214716 128.956 1.785 9.961 11286102 128.959 6.844 9.961 16286699 128.960 6.677 9.961 29193396 128.960 1.892 9.960 9349393 128.965 7.291 9.961 4249998 128.965 6.921 9.961 10961628 128.970 3.406 9.963 4320677 128.972 2.194 9.961 3681700 129.067 1.831 6.322 6316520 129.071 1.709 6.320 10108892 129.080 4.509 6.319 3081472 129.082 2.743 6.319 6218130 129.085 3.930 6.321 12392714 129.088 7.075 6.320 11942896 129.103 3.695 6.320 3206458 129.114 3.119 6.322 7559596 129.119 4.212 6.321 4348293 129.130 1.107 6.319 4177970 130.401 3.887 6.934 6137012 130.405 1.147 6.935 6770123 130.410 1.691 6.933 10218719 130.411 1.562 6.929 5456918 130.412 2.210 6.934 4149164 130.414 4.189 6.934 7395854 130.417 4.311 6.933 9864430 130.419 8.747 6.934 21358796 130.419 0.809 6.934 13236443 130.433 7.664 6.937 3316915 130.444 1.272 6.932 8843525 130.445 1.379 6.932 6174324 ; save_ save_Cnoesy_aliph.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Caliph 2 H H 3 H HC stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 11.949 7.832 0.730 5233651 11.953 6.973 0.730 15677672 11.956 9.305 0.730 8647161 11.959 3.713 0.727 23932648 11.962 4.069 0.727 40526640 11.966 2.187 0.728 19428824 11.968 1.890 0.728 29209270 11.975 1.325 0.727 77131904 11.978 1.646 0.727 20048418 11.985 7.234 0.727 7742590 11.988 7.644 0.735 4487632 11.995 8.912 0.734 5867106 12.001 9.125 0.727 11264872 12.007 2.935 0.730 8266630 12.010 4.333 0.725 6645408 12.010 2.509 0.730 4608022 12.024 3.097 0.726 12802533 13.810 7.724 0.926 6222146 13.823 2.972 0.926 8183360 13.827 1.500 -0.067 4320083 13.836 8.210 0.930 7796432 13.844 3.624 -0.070 5111958 13.847 3.619 0.928 10803410 13.853 0.370 -0.067 10179233 13.856 1.172 -0.069 21513644 13.857 8.339 0.928 18082830 13.858 6.837 -0.068 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65.159 7.181 2.891 5483938 65.164 7.943 2.892 5831566 65.215 0.100 2.891 19930374 65.224 0.813 2.891 10429162 65.249 0.608 2.890 9012506 65.256 2.146 3.834 29444478 65.285 0.960 3.835 61969996 65.304 8.319 3.834 17111354 65.325 4.331 3.837 9152533 65.362 4.183 3.836 8752142 65.750 0.893 3.811 37435196 65.927 1.029 3.810 37594720 65.972 2.804 3.806 7927330 65.987 7.738 3.807 12881020 66.024 1.717 3.809 9352718 66.033 3.006 3.804 13942061 66.339 4.367 3.610 5649854 66.376 1.773 3.608 10852588 66.577 7.829 3.641 9438521 66.645 8.332 3.613 15668127 66.646 0.927 3.647 115997288 66.750 6.553 3.614 16326804 66.789 6.744 3.605 16535947 66.803 1.948 3.601 19277002 66.834 0.928 2.902 7278130 66.834 2.045 3.661 16376286 66.862 1.078 2.900 12721387 66.863 1.329 2.900 18973488 66.868 0.657 2.901 31389828 66.874 1.920 2.904 7401987 66.881 0.530 2.898 29703618 66.884 0.373 2.898 13709055 66.916 8.243 2.895 11854568 66.937 9.132 3.669 10350575 67.021 1.737 2.906 4447620 67.409 8.747 3.185 4526197 67.438 1.155 3.184 7191542 67.454 0.358 3.183 8210234 67.454 7.329 3.176 4003743 67.462 0.792 3.183 30064218 67.463 0.950 3.184 45065184 67.466 -0.071 3.183 21883018 67.480 8.602 3.185 12121817 67.487 1.762 3.185 17428754 67.510 2.130 3.182 9046407 67.521 8.417 4.673 10907648 67.522 8.286 3.186 6914444 67.535 8.965 4.670 4262125 67.579 1.215 4.674 19535710 67.744 3.562 4.680 4615978 68.200 4.664 3.526 5525971 68.262 0.595 3.529 10630579 68.266 8.426 3.536 8738236 68.267 1.217 3.532 25078742 68.290 0.995 3.536 10214523 68.318 1.542 3.527 6195907 68.819 3.736 4.156 5352094 68.856 1.719 4.152 6020300 68.918 0.871 4.156 50953240 68.968 7.633 4.159 7594277 70.160 1.291 4.489 45911688 71.574 3.509 4.550 7695742 71.599 1.344 4.549 21006664 71.620 4.281 4.544 14029416 ; save_ save_Cnoesy_arom.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Carom 2 H H 3 H HC stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 114.987 6.375 6.842 8509995 115.073 9.955 6.845 5889497 117.587 4.035 6.593 4124525 117.608 0.664 6.601 11111925 117.620 1.738 6.600 5658236 117.641 1.311 6.600 6345924 117.674 7.025 6.597 55801068 117.681 1.518 6.599 3751977 117.714 -0.083 6.606 3587603 117.847 0.360 6.603 5958045 117.887 0.959 6.595 3694586 118.106 2.191 6.551 4774765 118.137 0.534 6.552 6273035 118.213 1.841 6.555 7548926 118.217 3.631 6.553 8504314 118.277 6.750 6.553 59728384 118.279 0.906 6.554 7632866 118.336 0.778 6.555 5506566 118.377 2.802 6.856 8352556 118.393 7.150 6.858 42377584 118.436 0.870 6.857 26431946 118.441 3.009 6.858 6563270 118.465 4.017 6.553 3809166 118.469 6.929 6.791 80079048 118.518 4.306 6.792 9745286 118.535 4.522 6.786 11531488 118.581 1.292 6.789 4395646 118.615 4.503 6.278 3891234 118.616 3.102 6.861 7729486 118.648 -0.081 6.282 10244047 118.675 6.832 6.284 79724440 118.725 6.968 6.858 55869704 118.778 1.207 6.861 13973073 118.807 3.921 6.860 10075445 120.838 6.647 6.648 23098508 122.330 6.839 6.372 5209427 122.391 6.651 6.373 4145258 126.212 9.958 6.674 12394937 126.228 3.223 6.680 6582392 126.306 3.407 6.674 9107055 126.322 7.162 6.679 5393450 126.351 3.044 6.676 4719502 126.376 7.286 6.669 4708286 128.171 6.393 6.833 4240892 128.258 6.710 6.832 19798746 128.304 4.648 6.838 5660137 128.620 0.593 6.726 5750307 128.680 1.205 6.732 8247804 128.682 6.728 6.727 57543120 128.688 6.551 6.725 23019586 128.732 1.404 6.727 8342473 128.798 6.606 6.318 18627952 128.810 7.101 6.990 13112217 128.832 0.278 6.319 9832762 128.839 6.320 6.318 79084744 128.891 6.993 6.991 36020776 128.908 0.937 6.994 7186464 128.998 6.988 6.308 3805258 129.041 1.414 6.998 4973414 129.075 0.418 6.317 3608856 129.858 6.386 6.708 14479038 129.892 6.815 6.709 16449691 130.304 0.680 7.109 6733642 130.329 1.396 6.542 5020964 130.501 1.691 6.548 3735225 130.506 0.933 7.099 6247859 130.506 3.347 7.102 4580857 130.517 1.212 7.099 6168340 130.541 1.398 7.108 4328636 130.601 6.736 6.547 23783876 130.939 6.991 6.607 31740652 131.210 6.324 6.615 6148304 131.272 4.569 6.384 11846629 131.340 1.853 6.382 5555750 131.340 1.781 6.382 6628502 131.350 2.731 6.379 6658120 131.374 0.428 6.383 4248119 131.446 6.704 6.381 16053800 131.582 3.090 6.978 7843960 131.639 4.654 6.972 8150728 131.706 3.603 6.744 7156921 131.707 0.948 6.731 5090022 131.729 2.893 6.745 6793574 131.731 0.732 6.970 10307425 131.736 1.316 6.975 8904723 131.744 0.425 6.740 6743438 131.767 6.861 6.973 63055472 131.778 3.926 6.974 9946472 131.836 2.501 6.968 5533342 131.839 0.733 6.740 7872064 131.880 3.694 6.742 7537288 131.898 1.717 6.742 5741806 131.975 6.550 6.744 19043098 132.002 3.156 6.747 4880396 132.084 4.300 7.054 7588542 132.092 3.583 7.050 6727540 132.118 0.665 7.048 8589287 132.130 0.519 7.052 6565671 132.143 3.158 7.046 8102564 132.627 3.392 6.831 10514585 132.633 4.495 6.833 15984834 132.649 -0.081 6.835 8804226 132.652 6.596 6.831 9787728 132.653 6.287 6.833 92449184 132.664 3.002 6.832 11741556 132.692 0.941 6.834 8703558 132.752 2.604 6.831 5560299 132.762 3.103 6.833 9531861 132.873 2.294 6.753 10356801 132.897 3.633 6.749 5120968 132.938 0.809 6.747 7651291 132.975 0.911 6.751 10780604 132.982 6.558 6.756 47055696 132.983 4.016 6.754 14186834 133.076 1.883 6.753 10879751 133.085 3.412 7.157 7252874 133.092 2.789 6.934 8877305 133.115 3.231 7.152 8769927 133.118 6.856 7.153 25113478 133.123 6.793 6.934 59786304 133.123 2.081 6.936 6037198 133.161 0.869 7.154 15855145 133.193 4.514 6.929 3952759 133.201 1.733 7.024 8003408 133.208 4.307 6.933 13494025 133.213 1.128 6.932 5176440 133.214 3.341 6.927 7196762 133.221 1.271 6.933 4922880 133.246 6.684 7.151 6149606 133.305 1.502 7.018 5370932 133.341 4.558 7.150 6882990 133.349 0.953 7.012 5736892 133.370 0.665 7.026 7513078 133.395 5.030 7.028 10743485 133.401 4.048 7.025 5800615 133.406 2.615 7.025 10195748 133.419 6.599 7.027 30400872 133.428 1.302 7.026 4193560 133.483 3.385 7.021 7083850 138.654 1.498 7.812 6758399 138.674 1.673 7.812 11787007 138.685 3.033 7.812 6070028 ; save_ save_4D_ccnoesy.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '4D CC NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Caliph 2 C C 3 H HC 4 H HC stop_ _Sample_label $NC_sample_in_D2O _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 w4 Data Height 13.940 18.333 1.548 0.934 -172475 13.940 19.439 0.513 -0.095 -76285 13.940 24.861 1.403 -0.100 34353 13.940 27.421 1.002 -0.099 38927 13.940 14.894 6.278 -0.092 -43190 13.940 23.476 0.512 -0.099 -41150 13.940 19.439 0.507 1.125 -64342 13.940 23.427 0.517 1.120 -54377 13.940 20.767 0.901 -0.067 -71176 13.940 20.767 0.901 -0.067 -71176 13.940 32.008 4.510 1.130 -52416 13.940 32.008 4.510 1.130 -52416 13.940 33.117 1.729 1.098 -144231 13.940 28.942 1.645 1.113 215940 13.940 21.896 1.268 1.142 -184769 13.940 24.967 0.860 1.079 152477 13.940 24.967 0.860 1.079 152477 13.940 28.942 1.645 1.113 215940 13.940 33.117 1.729 1.098 -144231 13.940 33.117 1.729 1.098 -144231 13.940 32.903 2.037 0.897 -42152 13.940 32.413 2.040 0.889 -49097 13.940 21.631 1.547 0.936 51128 13.940 21.631 1.547 0.936 51128 13.940 20.689 0.923 0.937 -537677 13.940 25.425 3.578 0.914 30991 13.940 20.779 0.894 0.596 256042 13.940 28.979 1.649 0.393 -59100 13.940 20.773 0.882 0.366 270564 13.940 29.025 1.652 1.014 -424197 13.940 18.676 3.730 0.914 34725 13.940 18.439 1.118 0.912 126541 13.940 16.927 3.937 0.913 83407 13.940 16.990 1.952 0.914 -67682 13.940 30.391 1.937 0.912 60507 13.940 17.782 0.946 0.916 336248 13.940 25.415 2.885 0.355 38835 13.940 23.032 4.039 0.355 37557 13.940 16.633 1.719 0.355 -49087 13.940 13.959 0.352 0.355 2416193 13.940 25.712 1.306 0.353 48345 13.940 25.787 1.062 0.354 66017 13.940 18.713 0.655 0.358 157596 13.940 26.052 3.194 0.352 25544 13.940 13.847 -0.095 0.358 93476 13.940 17.715 0.931 0.370 83696 13.940 18.800 1.486 -0.090 28446 13.940 13.941 0.356 -0.097 82851 13.940 18.704 0.663 -0.094 37832 13.940 29.954 0.017 -0.096 -26574 13.940 29.093 -0.152 -0.093 -32183 13.940 26.062 3.172 -0.089 54860 13.940 25.336 0.954 -0.092 29667 13.940 17.646 1.753 -0.090 -42331 13.940 27.381 1.148 -0.092 50703 13.940 17.697 0.936 -0.093 129447 13.940 18.588 1.555 1.129 110524 13.940 20.593 2.205 1.127 -44744 13.940 24.392 1.281 1.135 78485 13.940 18.891 1.882 0.413 -15522 13.940 29.530 -0.085 1.141 -19209 14.385 28.754 0.263 0.589 35204 14.438 26.862 3.518 0.594 41583 14.447 18.500 1.111 0.595 95117 14.460 23.294 3.985 0.416 59445 14.467 15.950 1.539 0.597 -34555 14.467 17.103 0.084 0.593 101161 14.472 18.794 2.763 0.427 -17123 14.475 16.900 1.644 0.420 -47972 14.478 28.723 0.774 0.595 43773 14.481 16.145 4.528 0.405 13425 14.493 27.771 0.486 0.414 40469 14.498 15.529 1.036 0.592 51071 14.524 17.003 0.244 0.569 36433 14.534 19.145 3.032 6.844 15534 14.536 16.919 0.258 0.419 103616 14.552 27.747 1.545 0.415 52901 14.558 14.069 3.753 0.596 33330 14.587 25.186 3.628 6.546 -53214 14.596 18.165 2.160 6.550 -24264 14.598 18.124 2.153 0.595 -26785 14.598 18.954 0.976 0.595 63364 14.610 19.427 2.796 6.852 23280 14.612 29.444 -0.249 6.550 202419 14.629 19.590 0.519 6.556 -34483 14.668 21.114 0.778 6.552 -26539 14.676 16.331 1.707 6.772 -23312 14.750 14.756 -0.219 6.776 3035586 14.757 21.545 1.283 6.782 -28496 14.758 21.667 0.860 6.845 -65764 14.790 14.901 4.296 6.773 -28846 14.798 29.631 -0.068 6.776 336393 14.834 14.684 4.506 6.874 -46844 14.977 32.078 2.041 1.704 -20697 14.982 29.116 -0.173 6.277 423721 15.005 32.557 0.719 6.862 32097 15.019 17.575 4.344 1.689 -13906 15.037 14.902 6.284 6.857 48747 15.042 14.564 0.416 0.733 40274 15.072 15.620 3.915 6.862 -44069 15.097 17.457 2.837 1.675 12252 15.102 23.003 1.180 6.863 -74124 15.103 28.264 -0.008 6.863 339245 15.103 31.724 1.926 1.701 -19021 15.185 22.308 3.667 0.733 26824 15.195 30.651 1.710 0.735 51671 15.213 30.383 1.345 0.732 40860 15.236 16.927 0.976 0.735 116581 15.246 15.243 0.732 0.735 2605308 15.260 22.865 1.018 0.733 71428 15.262 17.107 0.082 0.736 59141 15.276 18.598 1.544 0.737 90377 15.283 28.079 -0.267 0.740 -27379 15.323 14.372 0.581 1.030 57266 15.374 22.214 4.376 1.025 21327 15.377 24.686 0.796 1.031 59667 15.398 26.214 1.491 1.027 63939 15.405 18.198 2.148 1.038 -54753 15.424 18.704 0.985 1.032 122481 15.436 15.471 1.026 1.029 1906863 15.446 26.171 1.801 1.032 51334 15.508 13.829 0.341 0.348 -43480 15.516 16.561 -0.069 0.432 -11196 15.517 18.532 3.815 1.034 39480 15.517 29.063 1.659 1.034 -66344 15.517 25.422 0.819 1.034 39646 15.651 18.228 1.125 0.093 -14425 15.661 14.653 4.503 6.856 -55467 15.885 30.654 2.945 6.855 -107688 16.067 15.470 2.173 1.688 -97992 16.255 17.894 0.755 0.754 -194279 16.407 32.065 4.504 1.694 -17453 16.453 14.782 -0.204 1.695 -21894 16.453 17.604 2.915 1.694 -34794 16.510 17.543 4.328 1.694 65219 16.513 32.058 2.034 1.692 103994 16.531 29.628 -0.093 1.692 -36470 16.760 14.013 0.349 1.718 -45850 16.792 15.331 0.759 0.720 -40356 16.867 30.443 1.362 0.975 50961 16.897 27.855 1.559 0.270 28774 16.897 32.275 -0.210 2.187 -10928 16.928 16.894 1.644 0.269 -95837 16.958 25.306 6.304 0.264 -50815 16.962 14.408 0.420 0.265 102117 16.989 15.237 0.731 0.975 124883 16.991 22.844 1.013 0.977 87465 16.998 21.110 3.017 0.267 -54765 17.006 20.823 3.769 0.268 90851 17.030 23.384 3.989 0.982 31782 17.044 18.635 1.665 0.974 -66547 17.055 28.672 0.254 0.091 23295 17.074 23.717 2.876 0.088 53409 17.076 21.057 2.807 0.264 -36833 17.078 17.146 0.135 1.706 -12364 17.128 18.509 1.127 0.092 51697 17.135 14.444 0.596 0.092 109030 17.157 21.889 0.859 0.089 117979 17.170 13.975 3.759 0.090 40968 17.170 15.975 1.531 0.089 -77758 17.273 31.117 1.690 0.083 19947 17.698 21.379 2.939 0.953 -64301 17.703 13.843 -0.093 0.940 159738 17.705 17.664 0.946 0.950 5611012 17.706 13.962 0.353 0.937 147981 17.714 25.181 3.594 0.950 116171 17.714 18.642 3.727 0.958 39646 17.723 30.279 1.938 0.954 27868 17.733 17.647 1.761 0.938 -81680 17.733 18.645 0.666 0.938 57344 17.734 17.060 1.948 0.954 -119090 17.745 17.376 3.964 0.953 49306 17.756 28.236 -0.004 0.759 -25465 17.765 25.475 -0.007 0.947 -31300 17.767 32.468 0.699 0.758 -201116 17.770 32.700 1.724 0.952 32453 17.770 32.823 1.915 0.952 27550 17.774 27.192 1.301 0.758 121578 17.778 16.505 4.396 0.954 44840 17.790 23.441 0.512 0.758 99598 17.807 18.200 4.048 0.758 136267 17.843 17.088 1.874 0.758 -210004 17.873 17.057 3.689 0.758 28796 17.886 18.135 0.916 2.168 -22624 17.905 21.352 2.931 0.761 -29256 17.936 14.556 -0.474 2.175 -38419 17.965 18.138 2.179 1.007 59877 18.112 18.561 0.987 2.171 -38106 18.153 33.504 2.575 2.176 42369 18.189 21.045 4.192 2.178 33921 18.194 33.529 2.988 2.177 47660 18.228 18.174 2.175 1.565 131680 18.232 31.736 1.767 2.180 31247 18.260 13.617 4.219 1.559 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