data_16498 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of CLOLEP_01837 (fragment 61-160) from Clostridium leptum. Northeast Structural Genomics Consortium Target QlR8A. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Lee Dan . . 3 Ciccosanti Colleen . . 4 Jiang Mei . . 5 Nair R . . 6 Rost Burkhard . . 7 Acton Thomas B. . 8 Xiao Rong . . 9 Everett John K. . 10 Montelione Gaetano T. . 11 Kennedy Michael A. . stop_ _BMRB_accession_number 16498 _BMRB_flat_file_name bmr16498.str _Entry_type new _Submission_date 2009-09-15 _Accession_date 2009-09-15 _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' 746 '13C chemical shifts' 475 '15N chemical shifts' 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-16 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of CLOLEP_01837 (fragment 61-160) from Clostridium leptum. Northeast Structural Genomics Consortium Target QlR8A. ; _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 Lee Dan . . 3 Ciccosanti Colleen . . 4 Jiang Mei . . 5 Nair R . . 6 Rost Burkhard . . 7 Acton Thomas B. . 8 Xiao Rong . . 9 Everett John K. . 10 Montelione Gaetano T. . 11 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 entity_1 $entity stop_ _System_molecular_weight 12000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass 13000 _Mol_thiol_state 'all free' loop_ _Biological_function unknown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; RDSFGDWAEKFLKSKEADGV SVSQLNSYKNYCRNHLSPLY MKSLSEILPADIQSIINETK LAKNTLKAIRNTASQIFRLA IENRAIDFNPADYVRIPKIA LEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 61 ARG 2 62 ASP 3 63 SER 4 64 PHE 5 65 GLY 6 66 ASP 7 67 TRP 8 68 ALA 9 69 GLU 10 70 LYS 11 71 PHE 12 72 LEU 13 73 LYS 14 74 SER 15 75 LYS 16 76 GLU 17 77 ALA 18 78 ASP 19 79 GLY 20 80 VAL 21 81 SER 22 82 VAL 23 83 SER 24 84 GLN 25 85 LEU 26 86 ASN 27 87 SER 28 88 TYR 29 89 LYS 30 90 ASN 31 91 TYR 32 92 CYS 33 93 ARG 34 94 ASN 35 95 HIS 36 96 LEU 37 97 SER 38 98 PRO 39 99 LEU 40 100 TYR 41 101 MET 42 102 LYS 43 103 SER 44 104 LEU 45 105 SER 46 106 GLU 47 107 ILE 48 108 LEU 49 109 PRO 50 110 ALA 51 111 ASP 52 112 ILE 53 113 GLN 54 114 SER 55 115 ILE 56 116 ILE 57 117 ASN 58 118 GLU 59 119 THR 60 120 LYS 61 121 LEU 62 122 ALA 63 123 LYS 64 124 ASN 65 125 THR 66 126 LEU 67 127 LYS 68 128 ALA 69 129 ILE 70 130 ARG 71 131 ASN 72 132 THR 73 133 ALA 74 134 SER 75 135 GLN 76 136 ILE 77 137 PHE 78 138 ARG 79 139 LEU 80 140 ALA 81 141 ILE 82 142 GLU 83 143 ASN 84 144 ARG 85 145 ALA 86 146 ILE 87 147 ASP 88 148 PHE 89 149 ASN 90 150 PRO 91 151 ALA 92 152 ASP 93 153 TYR 94 154 VAL 95 155 ARG 96 156 ILE 97 157 PRO 98 158 LYS 99 159 ILE 100 160 ALA 101 161 LEU 102 162 GLU 103 163 HIS 104 164 HIS 105 165 HIS 106 166 HIS 107 167 HIS 108 168 HIS stop_ _Sequence_homology_query_date 2009-12-26 _Sequence_homology_query_revised_last_date 2009-10-24 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 2KOB "Solution Nmr Structure Of Clolep_01837 (Fragment 61-160) From Clostridium Leptum. Northeast Structural Genomics Consortium Target Qlr8a" 100.00 108 100.00 100.00 3.80e-57 GB EDO61441 "hypothetical protein CLOLEP_01837 [Clostridium leptum DSM 753]" 96.30 393 98.08 98.08 6.33e-53 REF ZP_02080384 "hypothetical protein CLOLEP_01837 [Clostridium leptum DSM 753]" 96.30 393 98.08 98.08 6.33e-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 $entity 'Clostridium leptum' 1535 Bacteria . Clostridium leptum CLOLEP_01837 '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 $entity 'recombinant technology' 'E. coli' Escherichia coli 'BL21(DE3) pMGK' pET21-23C 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 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' $entity 0.9 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' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $entity 0.9 mM '[U-100% 13C; U-100% 15N]' 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 2.1.4 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_ 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 . 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_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_aliph_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliph' _Sample_label $NC_sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_sample save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample save_ save_3D_(H)CCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NC_sample save_ save_4D_HCCH_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_1H-13C_NOESY_arom_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY arom' _Sample_label $NC_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.5 K pH 6.5 0.1 pH pressure 1 . atm 'ionic strength' 200 10 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 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliph' '3D HNCO' '3D 1H-13C NOESY arom' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 61 1 ARG H H 8.76 0.02 1 2 61 1 ARG HA H 4.46 0.02 1 3 61 1 ARG HB2 H 1.86 0.02 2 4 61 1 ARG HB3 H 1.96 0.02 2 5 61 1 ARG HD2 H 3.25 0.02 2 6 61 1 ARG HD3 H 3.25 0.02 2 7 61 1 ARG HG2 H 1.70 0.02 2 8 61 1 ARG HG3 H 1.70 0.02 2 9 61 1 ARG C C 175.6 0.2 1 10 61 1 ARG CA C 56.2 0.2 1 11 61 1 ARG CB C 30.6 0.2 1 12 61 1 ARG CD C 43.4 0.2 1 13 61 1 ARG CG C 27.2 0.2 1 14 61 1 ARG N N 120.9 0.2 1 15 62 2 ASP H H 8.76 0.02 1 16 62 2 ASP HA H 4.81 0.02 1 17 62 2 ASP HB2 H 2.90 0.02 2 18 62 2 ASP HB3 H 2.90 0.02 2 19 62 2 ASP C C 175.8 0.2 1 20 62 2 ASP CA C 54.8 0.2 1 21 62 2 ASP CB C 41.6 0.2 1 22 62 2 ASP N N 120.9 0.2 1 23 63 3 SER H H 8.71 0.02 1 24 63 3 SER HA H 4.97 0.02 1 25 63 3 SER HB2 H 3.99 0.02 2 26 63 3 SER HB3 H 4.36 0.02 2 27 63 3 SER C C 175.6 0.2 1 28 63 3 SER CA C 57.5 0.2 1 29 63 3 SER CB C 65.9 0.2 1 30 63 3 SER N N 116.3 0.2 1 31 64 4 PHE H H 9.37 0.02 1 32 64 4 PHE HA H 4.01 0.02 1 33 64 4 PHE HB2 H 2.86 0.02 2 34 64 4 PHE HB3 H 3.51 0.02 2 35 64 4 PHE HD1 H 6.68 0.02 3 36 64 4 PHE HD2 H 6.68 0.02 3 37 64 4 PHE HE1 H 6.95 0.02 3 38 64 4 PHE HE2 H 6.95 0.02 3 39 64 4 PHE C C 176.7 0.2 1 40 64 4 PHE CA C 62.2 0.2 1 41 64 4 PHE CB C 38.5 0.2 1 42 64 4 PHE CD1 C 132.3 0.2 3 43 64 4 PHE CD2 C 132.3 0.2 3 44 64 4 PHE CE1 C 130.4 0.2 3 45 64 4 PHE CE2 C 130.4 0.2 3 46 64 4 PHE N N 121.4 0.2 1 47 65 5 GLY H H 8.93 0.02 1 48 65 5 GLY HA2 H 2.02 0.02 2 49 65 5 GLY HA3 H 3.25 0.02 2 50 65 5 GLY C C 175.2 0.2 1 51 65 5 GLY CA C 46.3 0.2 1 52 65 5 GLY N N 106.5 0.2 1 53 66 6 ASP H H 7.63 0.02 1 54 66 6 ASP HA H 4.10 0.02 1 55 66 6 ASP HB2 H 2.28 0.02 2 56 66 6 ASP HB3 H 2.78 0.02 2 57 66 6 ASP C C 179.5 0.2 1 58 66 6 ASP CA C 57.4 0.2 1 59 66 6 ASP CB C 40.5 0.2 1 60 66 6 ASP N N 120.5 0.2 1 61 67 7 TRP H H 7.19 0.02 1 62 67 7 TRP HA H 3.86 0.02 1 63 67 7 TRP HB2 H 2.57 0.02 2 64 67 7 TRP HB3 H 2.95 0.02 2 65 67 7 TRP HD1 H 7.28 0.02 1 66 67 7 TRP HE1 H 11.00 0.02 1 67 67 7 TRP HE3 H 7.36 0.02 1 68 67 7 TRP HH2 H 7.04 0.02 1 69 67 7 TRP HZ2 H 7.54 0.02 1 70 67 7 TRP HZ3 H 6.86 0.02 1 71 67 7 TRP C C 177.2 0.2 1 72 67 7 TRP CA C 61.1 0.2 1 73 67 7 TRP CB C 28.3 0.2 1 74 67 7 TRP CD1 C 127.2 0.2 1 75 67 7 TRP CE3 C 118.9 0.2 1 76 67 7 TRP CH2 C 124.1 0.2 1 77 67 7 TRP CZ2 C 115.1 0.2 1 78 67 7 TRP CZ3 C 121.4 0.2 1 79 67 7 TRP N N 120.7 0.2 1 80 67 7 TRP NE1 N 130.5 0.2 1 81 68 8 ALA H H 9.04 0.02 1 82 68 8 ALA HA H 3.73 0.02 1 83 68 8 ALA HB H 1.08 0.02 1 84 68 8 ALA C C 179.5 0.2 1 85 68 8 ALA CA C 55.2 0.2 1 86 68 8 ALA CB C 18.6 0.2 1 87 68 8 ALA N N 125.7 0.2 1 88 69 9 GLU H H 8.06 0.02 1 89 69 9 GLU HA H 4.02 0.02 1 90 69 9 GLU HB2 H 1.89 0.02 2 91 69 9 GLU HB3 H 2.15 0.02 2 92 69 9 GLU HG2 H 2.53 0.02 2 93 69 9 GLU HG3 H 2.60 0.02 2 94 69 9 GLU C C 180.4 0.2 1 95 69 9 GLU CA C 58.8 0.2 1 96 69 9 GLU CB C 28.5 0.2 1 97 69 9 GLU N N 115.4 0.2 1 98 70 10 LYS H H 7.74 0.02 1 99 70 10 LYS HA H 3.91 0.02 1 100 70 10 LYS HB2 H 1.70 0.02 2 101 70 10 LYS HB3 H 1.70 0.02 2 102 70 10 LYS HD2 H 0.56 0.02 2 103 70 10 LYS HD3 H 0.94 0.02 2 104 70 10 LYS HE2 H 2.28 0.02 2 105 70 10 LYS HE3 H 2.38 0.02 2 106 70 10 LYS HG2 H 1.14 0.02 2 107 70 10 LYS HG3 H 1.32 0.02 2 108 70 10 LYS C C 179.5 0.2 1 109 70 10 LYS CA C 60.0 0.2 1 110 70 10 LYS CB C 32.4 0.2 1 111 70 10 LYS CD C 28.9 0.2 1 112 70 10 LYS CE C 41.6 0.2 1 113 70 10 LYS CG C 25.5 0.2 1 114 70 10 LYS N N 122.7 0.2 1 115 71 11 PHE H H 8.75 0.02 1 116 71 11 PHE HA H 4.08 0.02 1 117 71 11 PHE HB2 H 3.04 0.02 2 118 71 11 PHE HB3 H 3.61 0.02 2 119 71 11 PHE HD1 H 6.97 0.02 3 120 71 11 PHE HD2 H 6.97 0.02 3 121 71 11 PHE HE1 H 6.80 0.02 3 122 71 11 PHE HE2 H 6.80 0.02 3 123 71 11 PHE HZ H 6.49 0.02 1 124 71 11 PHE C C 177.1 0.2 1 125 71 11 PHE CA C 61.2 0.2 1 126 71 11 PHE CB C 38.9 0.2 1 127 71 11 PHE CD1 C 131.3 0.2 3 128 71 11 PHE CD2 C 131.3 0.2 3 129 71 11 PHE CE1 C 131.3 0.2 3 130 71 11 PHE CE2 C 131.3 0.2 3 131 71 11 PHE CZ C 129.1 0.2 1 132 71 11 PHE N N 123.5 0.2 1 133 72 12 LEU H H 8.40 0.02 1 134 72 12 LEU HA H 3.52 0.02 1 135 72 12 LEU HB2 H 1.24 0.02 2 136 72 12 LEU HB3 H 2.08 0.02 2 137 72 12 LEU HD1 H 0.86 0.02 2 138 72 12 LEU HD2 H 0.99 0.02 2 139 72 12 LEU HG H 2.26 0.02 1 140 72 12 LEU C C 180.0 0.2 1 141 72 12 LEU CA C 58.2 0.2 1 142 72 12 LEU CB C 41.7 0.2 1 143 72 12 LEU CD1 C 23.8 0.2 2 144 72 12 LEU CD2 C 26.3 0.2 2 145 72 12 LEU CG C 26.3 0.2 1 146 72 12 LEU N N 121.1 0.2 1 147 73 13 LYS H H 7.81 0.02 1 148 73 13 LYS HA H 4.08 0.02 1 149 73 13 LYS HB2 H 1.87 0.02 2 150 73 13 LYS C C 179.3 0.2 1 151 73 13 LYS CA C 59.0 0.2 1 152 73 13 LYS CB C 31.9 0.2 1 153 73 13 LYS N N 119.4 0.2 1 154 74 14 SER H H 8.21 0.02 1 155 74 14 SER HA H 4.21 0.02 1 156 74 14 SER HB2 H 3.96 0.02 2 157 74 14 SER HB3 H 3.96 0.02 2 158 74 14 SER C C 176.3 0.2 1 159 74 14 SER CA C 61.4 0.2 1 160 74 14 SER CB C 62.6 0.2 1 161 74 14 SER N N 117.6 0.2 1 162 75 15 LYS H H 7.76 0.02 1 163 75 15 LYS HA H 4.04 0.02 1 164 75 15 LYS HB2 H 1.42 0.02 2 165 75 15 LYS HB3 H 1.61 0.02 2 166 75 15 LYS HD2 H 1.33 0.02 2 167 75 15 LYS HD3 H 1.51 0.02 2 168 75 15 LYS HE2 H 2.54 0.02 2 169 75 15 LYS HE3 H 2.54 0.02 2 170 75 15 LYS HG2 H 0.36 0.02 2 171 75 15 LYS HG3 H 0.53 0.02 2 172 75 15 LYS C C 178.5 0.2 1 173 75 15 LYS CA C 56.5 0.2 1 174 75 15 LYS CB C 30.6 0.2 1 175 75 15 LYS CD C 27.2 0.2 1 176 75 15 LYS CE C 42.3 0.2 1 177 75 15 LYS CG C 22.7 0.2 1 178 75 15 LYS N N 120.1 0.2 1 179 76 16 GLU H H 7.68 0.02 1 180 76 16 GLU HA H 4.03 0.02 1 181 76 16 GLU HB2 H 2.09 0.02 2 182 76 16 GLU HB3 H 2.15 0.02 2 183 76 16 GLU HG2 H 2.18 0.02 2 184 76 16 GLU HG3 H 2.30 0.02 2 185 76 16 GLU C C 179.9 0.2 1 186 76 16 GLU CA C 59.2 0.2 1 187 76 16 GLU CB C 29.6 0.2 1 188 76 16 GLU CG C 35.9 0.2 1 189 76 16 GLU N N 119.7 0.2 1 190 77 17 ALA H H 8.03 0.02 1 191 77 17 ALA HA H 4.20 0.02 1 192 77 17 ALA HB H 1.51 0.02 1 193 77 17 ALA C C 178.9 0.2 1 194 77 17 ALA CA C 54.4 0.2 1 195 77 17 ALA CB C 18.1 0.2 1 196 77 17 ALA N N 123.0 0.2 1 197 78 18 ASP H H 7.86 0.02 1 198 78 18 ASP HA H 4.60 0.02 1 199 78 18 ASP HB2 H 2.79 0.02 2 200 78 18 ASP HB3 H 2.85 0.02 2 201 78 18 ASP C C 177.5 0.2 1 202 78 18 ASP CA C 55.1 0.2 1 203 78 18 ASP CB C 41.4 0.2 1 204 78 18 ASP N N 117.7 0.2 1 205 79 19 GLY H H 7.91 0.02 1 206 79 19 GLY HA2 H 3.86 0.02 2 207 79 19 GLY HA3 H 4.08 0.02 2 208 79 19 GLY C C 175.3 0.2 1 209 79 19 GLY CA C 46.2 0.2 1 210 79 19 GLY N N 107.1 0.2 1 211 80 20 VAL H H 7.15 0.02 1 212 80 20 VAL HA H 4.25 0.02 1 213 80 20 VAL HB H 2.30 0.02 1 214 80 20 VAL HG1 H 1.17 0.02 2 215 80 20 VAL HG2 H 0.98 0.02 2 216 80 20 VAL C C 175.1 0.2 1 217 80 20 VAL CA C 61.8 0.2 1 218 80 20 VAL CB C 32.2 0.2 1 219 80 20 VAL CG1 C 22.0 0.2 2 220 80 20 VAL CG2 C 20.6 0.2 2 221 80 20 VAL N N 114.6 0.2 1 222 81 21 SER H H 8.56 0.02 1 223 81 21 SER HA H 4.39 0.02 1 224 81 21 SER HB2 H 4.09 0.02 2 225 81 21 SER HB3 H 4.36 0.02 2 226 81 21 SER C C 174.6 0.2 1 227 81 21 SER CA C 57.9 0.2 1 228 81 21 SER CB C 64.7 0.2 1 229 81 21 SER N N 118.7 0.2 1 230 82 22 VAL H H 8.69 0.02 1 231 82 22 VAL HA H 3.70 0.02 1 232 82 22 VAL HB H 2.07 0.02 1 233 82 22 VAL HG1 H 1.11 0.02 2 234 82 22 VAL HG2 H 0.98 0.02 2 235 82 22 VAL C C 178.0 0.2 1 236 82 22 VAL CA C 66.5 0.2 1 237 82 22 VAL CB C 31.7 0.2 1 238 82 22 VAL CG1 C 22.5 0.2 2 239 82 22 VAL CG2 C 20.9 0.2 2 240 82 22 VAL N N 122.1 0.2 1 241 83 23 SER H H 8.30 0.02 1 242 83 23 SER HA H 4.21 0.02 1 243 83 23 SER HB2 H 3.87 0.02 2 244 83 23 SER HB3 H 3.87 0.02 2 245 83 23 SER C C 177.6 0.2 1 246 83 23 SER CA C 61.4 0.2 1 247 83 23 SER CB C 62.4 0.2 1 248 83 23 SER N N 113.6 0.2 1 249 84 24 GLN H H 7.82 0.02 1 250 84 24 GLN HA H 3.97 0.02 1 251 84 24 GLN HB2 H 1.98 0.02 2 252 84 24 GLN HB3 H 2.19 0.02 2 253 84 24 GLN HE21 H 6.71 0.02 1 254 84 24 GLN HE22 H 7.05 0.02 1 255 84 24 GLN HG2 H 2.18 0.02 2 256 84 24 GLN HG3 H 2.30 0.02 2 257 84 24 GLN C C 178.4 0.2 1 258 84 24 GLN CA C 58.4 0.2 1 259 84 24 GLN CB C 28.9 0.2 1 260 84 24 GLN CD C 179.9 0.2 1 261 84 24 GLN CG C 34.4 0.2 1 262 84 24 GLN N N 122.9 0.2 1 263 84 24 GLN NE2 N 112.4 0.2 1 264 85 25 LEU H H 8.92 0.02 1 265 85 25 LEU HA H 4.13 0.02 1 266 85 25 LEU HB2 H 1.52 0.02 2 267 85 25 LEU HB3 H 1.94 0.02 2 268 85 25 LEU HD1 H 0.94 0.02 2 269 85 25 LEU HD2 H 0.92 0.02 2 270 85 25 LEU HG H 1.58 0.02 1 271 85 25 LEU C C 178.8 0.2 1 272 85 25 LEU CA C 58.3 0.2 1 273 85 25 LEU CB C 41.2 0.2 1 274 85 25 LEU CD1 C 23.3 0.2 2 275 85 25 LEU CD2 C 25.2 0.2 2 276 85 25 LEU CG C 27.0 0.2 1 277 85 25 LEU N N 122.2 0.2 1 278 86 26 ASN H H 8.86 0.02 1 279 86 26 ASN HA H 4.42 0.02 1 280 86 26 ASN HB2 H 2.77 0.02 2 281 86 26 ASN HB3 H 2.96 0.02 2 282 86 26 ASN HD21 H 7.61 0.02 1 283 86 26 ASN HD22 H 6.97 0.02 1 284 86 26 ASN C C 179.0 0.2 1 285 86 26 ASN CA C 55.9 0.2 1 286 86 26 ASN CB C 37.2 0.2 1 287 86 26 ASN CG C 175.5 0.2 1 288 86 26 ASN N N 117.6 0.2 1 289 86 26 ASN ND2 N 111.8 0.2 1 290 87 27 SER H H 7.84 0.02 1 291 87 27 SER HA H 4.10 0.02 1 292 87 27 SER HB2 H 3.60 0.02 2 293 87 27 SER HB3 H 3.82 0.02 2 294 87 27 SER C C 179.0 0.2 1 295 87 27 SER CA C 62.1 0.2 1 296 87 27 SER CB C 62.1 0.2 1 297 87 27 SER N N 118.5 0.2 1 298 88 28 TYR H H 8.18 0.02 1 299 88 28 TYR HA H 4.60 0.02 1 300 88 28 TYR HB2 H 3.20 0.02 2 301 88 28 TYR HB3 H 3.20 0.02 2 302 88 28 TYR HD1 H 7.24 0.02 3 303 88 28 TYR HD2 H 7.24 0.02 3 304 88 28 TYR HE1 H 7.02 0.02 3 305 88 28 TYR HE2 H 7.02 0.02 3 306 88 28 TYR C C 174.8 0.2 1 307 88 28 TYR CA C 61.2 0.2 1 308 88 28 TYR CB C 37.8 0.2 1 309 88 28 TYR CD1 C 132.0 0.2 3 310 88 28 TYR CD2 C 132.0 0.2 3 311 88 28 TYR CE1 C 118.7 0.2 3 312 88 28 TYR CE2 C 118.7 0.2 3 313 88 28 TYR N N 119.3 0.2 1 314 89 29 LYS H H 9.04 0.02 1 315 89 29 LYS HA H 3.89 0.02 1 316 89 29 LYS HB2 H 1.93 0.02 2 317 89 29 LYS HB3 H 2.06 0.02 2 318 89 29 LYS HD2 H 1.71 0.02 2 319 89 29 LYS HD3 H 1.71 0.02 2 320 89 29 LYS HE2 H 2.74 0.02 2 321 89 29 LYS HE3 H 2.74 0.02 2 322 89 29 LYS HG2 H 1.42 0.02 2 323 89 29 LYS HG3 H 1.42 0.02 2 324 89 29 LYS C C 179.0 0.2 1 325 89 29 LYS CA C 61.3 0.2 1 326 89 29 LYS CB C 32.8 0.2 1 327 89 29 LYS CD C 28.2 0.2 1 328 89 29 LYS CE C 42.2 0.2 1 329 89 29 LYS CG C 25.3 0.2 1 330 89 29 LYS N N 119.3 0.2 1 331 90 30 ASN H H 7.77 0.02 1 332 90 30 ASN HA H 4.56 0.02 1 333 90 30 ASN HB2 H 2.92 0.02 2 334 90 30 ASN HB3 H 2.96 0.02 2 335 90 30 ASN HD21 H 7.53 0.02 1 336 90 30 ASN HD22 H 7.27 0.02 1 337 90 30 ASN C C 178.3 0.2 1 338 90 30 ASN CA C 56.2 0.2 1 339 90 30 ASN CB C 38.9 0.2 1 340 90 30 ASN CG C 175.7 0.2 1 341 90 30 ASN N N 117.8 0.2 1 342 90 30 ASN ND2 N 113.3 0.2 1 343 91 31 TYR H H 8.86 0.02 1 344 91 31 TYR HA H 4.91 0.02 1 345 91 31 TYR HB2 H 3.31 0.02 2 346 91 31 TYR HB3 H 3.57 0.02 2 347 91 31 TYR HD1 H 7.21 0.02 3 348 91 31 TYR HD2 H 7.21 0.02 3 349 91 31 TYR HE1 H 6.67 0.02 3 350 91 31 TYR HE2 H 6.67 0.02 3 351 91 31 TYR C C 178.3 0.2 1 352 91 31 TYR CA C 59.7 0.2 1 353 91 31 TYR CB C 37.5 0.2 1 354 91 31 TYR CD1 C 132.2 0.2 3 355 91 31 TYR CD2 C 132.2 0.2 3 356 91 31 TYR CE1 C 117.6 0.2 3 357 91 31 TYR CE2 C 117.6 0.2 3 358 91 31 TYR N N 119.4 0.2 1 359 92 32 CYS H H 8.64 0.02 1 360 92 32 CYS HA H 4.41 0.02 1 361 92 32 CYS HB2 H 3.17 0.02 2 362 92 32 CYS HB3 H 3.49 0.02 2 363 92 32 CYS C C 173.7 0.2 1 364 92 32 CYS CA C 65.5 0.2 1 365 92 32 CYS CB C 28.3 0.2 1 366 92 32 CYS N N 113.5 0.2 1 367 93 33 ARG H H 8.44 0.02 1 368 93 33 ARG HA H 3.74 0.02 1 369 93 33 ARG HB2 H 1.79 0.02 2 370 93 33 ARG HB3 H 1.79 0.02 2 371 93 33 ARG C C 177.2 0.2 1 372 93 33 ARG CA C 58.3 0.2 1 373 93 33 ARG CB C 30.2 0.2 1 374 93 33 ARG N N 111.4 0.2 1 375 94 34 ASN H H 8.02 0.02 1 376 94 34 ASN HA H 4.98 0.02 1 377 94 34 ASN HB2 H 2.85 0.02 2 378 94 34 ASN HB3 H 2.85 0.02 2 379 94 34 ASN HD21 H 6.71 0.02 2 380 94 34 ASN HD22 H 7.51 0.02 2 381 94 34 ASN C C 176.7 0.2 1 382 94 34 ASN CA C 53.4 0.2 1 383 94 34 ASN CB C 38.0 0.2 1 384 94 34 ASN CG C 176.4 0.2 1 385 94 34 ASN N N 113.6 0.2 1 386 94 34 ASN ND2 N 111.6 0.2 1 387 95 35 HIS H H 7.20 0.02 1 388 95 35 HIS HA H 4.47 0.02 1 389 95 35 HIS HB2 H 2.98 0.02 2 390 95 35 HIS HB3 H 3.68 0.02 2 391 95 35 HIS C C 176.6 0.2 1 392 95 35 HIS CA C 60.0 0.2 1 393 95 35 HIS CB C 30.5 0.2 1 394 95 35 HIS N N 115.6 0.2 1 395 96 36 LEU H H 8.17 0.02 1 396 96 36 LEU HA H 4.73 0.02 1 397 96 36 LEU HB2 H 2.04 0.02 2 398 96 36 LEU HB3 H 2.68 0.02 2 399 96 36 LEU HD1 H 0.85 0.02 2 400 96 36 LEU HD2 H 1.13 0.02 2 401 96 36 LEU HG H 1.99 0.02 1 402 96 36 LEU C C 176.8 0.2 1 403 96 36 LEU CA C 54.4 0.2 1 404 96 36 LEU CB C 40.6 0.2 1 405 96 36 LEU CD1 C 22.2 0.2 2 406 96 36 LEU CD2 C 25.7 0.2 2 407 96 36 LEU CG C 26.6 0.2 1 408 96 36 LEU N N 114.0 0.2 1 409 97 37 SER H H 7.14 0.02 1 410 97 37 SER HA H 4.73 0.02 1 411 97 37 SER HB2 H 3.83 0.02 2 412 97 37 SER HB3 H 3.88 0.02 2 413 97 37 SER CA C 62.7 0.2 1 414 97 37 SER CB C 62.6 0.2 1 415 97 37 SER N N 117.2 0.2 1 416 98 38 PRO HA H 4.56 0.02 1 417 98 38 PRO HB2 H 1.62 0.02 2 418 98 38 PRO HB3 H 2.58 0.02 2 419 98 38 PRO HD2 H 3.36 0.02 2 420 98 38 PRO HD3 H 4.10 0.02 2 421 98 38 PRO HG2 H 2.02 0.02 2 422 98 38 PRO HG3 H 2.02 0.02 2 423 98 38 PRO C C 177.9 0.2 1 424 98 38 PRO CA C 65.7 0.2 1 425 98 38 PRO CB C 31.8 0.2 1 426 98 38 PRO CD C 51.6 0.2 1 427 98 38 PRO CG C 28.5 0.2 1 428 99 39 LEU H H 8.09 0.02 1 429 99 39 LEU HA H 4.26 0.02 1 430 99 39 LEU HB2 H 1.01 0.02 2 431 99 39 LEU HB3 H 1.59 0.02 2 432 99 39 LEU HD1 H 0.60 0.02 2 433 99 39 LEU HD2 H 0.38 0.02 2 434 99 39 LEU HG H 1.39 0.02 1 435 99 39 LEU C C 178.7 0.2 1 436 99 39 LEU CA C 54.3 0.2 1 437 99 39 LEU CB C 42.4 0.2 1 438 99 39 LEU CD1 C 22.2 0.2 2 439 99 39 LEU CD2 C 25.9 0.2 2 440 99 39 LEU CG C 26.0 0.2 1 441 99 39 LEU N N 112.4 0.2 1 442 100 40 TYR H H 8.35 0.02 1 443 100 40 TYR HA H 4.17 0.02 1 444 100 40 TYR HB2 H 2.95 0.02 2 445 100 40 TYR HB3 H 3.75 0.02 2 446 100 40 TYR HD1 H 7.10 0.02 3 447 100 40 TYR HD2 H 7.10 0.02 3 448 100 40 TYR HE1 H 6.78 0.02 3 449 100 40 TYR HE2 H 6.78 0.02 3 450 100 40 TYR C C 178.3 0.2 1 451 100 40 TYR CA C 63.4 0.2 1 452 100 40 TYR CB C 38.6 0.2 1 453 100 40 TYR CD1 C 133.3 0.2 3 454 100 40 TYR CD2 C 133.3 0.2 3 455 100 40 TYR CE1 C 118.9 0.2 3 456 100 40 TYR CE2 C 118.9 0.2 3 457 100 40 TYR N N 119.4 0.2 1 458 101 41 MET H H 8.64 0.02 1 459 101 41 MET HA H 4.26 0.02 1 460 101 41 MET C C 177.0 0.2 1 461 101 41 MET CA C 54.6 0.2 1 462 101 41 MET N N 111.8 0.2 1 463 102 42 LYS H H 7.88 0.02 1 464 102 42 LYS HA H 4.43 0.02 1 465 102 42 LYS HB2 H 1.84 0.02 2 466 102 42 LYS HB3 H 1.98 0.02 2 467 102 42 LYS HD2 H 1.65 0.02 2 468 102 42 LYS HD3 H 1.65 0.02 2 469 102 42 LYS HE2 H 2.98 0.02 2 470 102 42 LYS HE3 H 2.98 0.02 2 471 102 42 LYS HG2 H 1.55 0.02 2 472 102 42 LYS HG3 H 1.55 0.02 2 473 102 42 LYS C C 176.3 0.2 1 474 102 42 LYS CA C 56.0 0.2 1 475 102 42 LYS CB C 33.4 0.2 1 476 102 42 LYS CD C 29.6 0.2 1 477 102 42 LYS CE C 42.1 0.2 1 478 102 42 LYS CG C 25.8 0.2 1 479 102 42 LYS N N 121.7 0.2 1 480 103 43 SER H H 9.16 0.02 1 481 103 43 SER HA H 4.62 0.02 1 482 103 43 SER HB2 H 3.97 0.02 2 483 103 43 SER HB3 H 4.01 0.02 2 484 103 43 SER HG H 4.99 0.02 1 485 103 43 SER C C 176.3 0.2 1 486 103 43 SER CA C 58.7 0.2 1 487 103 43 SER CB C 63.7 0.2 1 488 103 43 SER N N 118.8 0.2 1 489 104 44 LEU H H 8.86 0.02 1 490 104 44 LEU HA H 4.13 0.02 1 491 104 44 LEU HB2 H 1.63 0.02 2 492 104 44 LEU HB3 H 1.83 0.02 2 493 104 44 LEU HD1 H 0.50 0.02 2 494 104 44 LEU HD2 H 0.44 0.02 2 495 104 44 LEU HG H 1.76 0.02 1 496 104 44 LEU C C 178.7 0.2 1 497 104 44 LEU CA C 58.8 0.2 1 498 104 44 LEU CB C 42.6 0.2 1 499 104 44 LEU CD1 C 23.6 0.2 2 500 104 44 LEU CD2 C 26.4 0.2 2 501 104 44 LEU CG C 26.4 0.2 1 502 104 44 LEU N N 124.2 0.2 1 503 105 45 SER H H 8.33 0.02 1 504 105 45 SER HA H 4.31 0.02 1 505 105 45 SER HB2 H 3.96 0.02 2 506 105 45 SER HB3 H 4.14 0.02 2 507 105 45 SER C C 175.0 0.2 1 508 105 45 SER CA C 60.1 0.2 1 509 105 45 SER CB C 63.4 0.2 1 510 105 45 SER N N 107.7 0.2 1 511 106 46 GLU H H 7.80 0.02 1 512 106 46 GLU HA H 4.57 0.02 1 513 106 46 GLU HB2 H 2.21 0.02 2 514 106 46 GLU HB3 H 2.21 0.02 2 515 106 46 GLU HG2 H 2.24 0.02 2 516 106 46 GLU HG3 H 2.56 0.02 2 517 106 46 GLU C C 174.1 0.2 1 518 106 46 GLU CA C 55.6 0.2 1 519 106 46 GLU CB C 31.2 0.2 1 520 106 46 GLU CG C 36.6 0.2 1 521 106 46 GLU N N 119.6 0.2 1 522 107 47 ILE H H 7.10 0.02 1 523 107 47 ILE HA H 4.04 0.02 1 524 107 47 ILE HB H 2.03 0.02 1 525 107 47 ILE HD1 H 1.06 0.02 1 526 107 47 ILE HG12 H 1.00 0.02 2 527 107 47 ILE HG13 H 2.17 0.02 2 528 107 47 ILE HG2 H 0.94 0.02 1 529 107 47 ILE C C 174.1 0.2 1 530 107 47 ILE CA C 62.3 0.2 1 531 107 47 ILE CB C 38.5 0.2 1 532 107 47 ILE CD1 C 15.5 0.2 1 533 107 47 ILE CG1 C 29.1 0.2 1 534 107 47 ILE CG2 C 18.4 0.2 1 535 107 47 ILE N N 120.6 0.2 1 536 108 48 LEU H H 9.18 0.02 1 537 108 48 LEU HA H 4.94 0.02 1 538 108 48 LEU HB2 H 1.58 0.02 2 539 108 48 LEU HB3 H 1.77 0.02 2 540 108 48 LEU HD1 H 0.93 0.02 2 541 108 48 LEU HD2 H 0.99 0.02 2 542 108 48 LEU HG H 1.84 0.02 1 543 108 48 LEU CA C 51.9 0.2 1 544 108 48 LEU CB C 42.0 0.2 1 545 108 48 LEU CD1 C 22.8 0.2 2 546 108 48 LEU CD2 C 25.6 0.2 1 547 108 48 LEU CG C 27.0 0.2 1 548 108 48 LEU N N 129.4 0.2 1 549 109 49 PRO HA H 3.91 0.02 1 550 109 49 PRO HB2 H 2.03 0.02 2 551 109 49 PRO HB3 H 2.36 0.02 2 552 109 49 PRO HD2 H 3.82 0.02 2 553 109 49 PRO HD3 H 4.02 0.02 2 554 109 49 PRO HG2 H 2.27 0.02 2 555 109 49 PRO HG3 H 2.27 0.02 2 556 109 49 PRO C C 178.5 0.2 1 557 109 49 PRO CA C 66.6 0.2 1 558 109 49 PRO CB C 31.3 0.2 1 559 109 49 PRO CD C 50.1 0.2 1 560 109 49 PRO CG C 28.3 0.2 1 561 110 50 ALA H H 8.28 0.02 1 562 110 50 ALA HA H 4.11 0.02 1 563 110 50 ALA HB H 1.42 0.02 1 564 110 50 ALA C C 179.7 0.2 1 565 110 50 ALA CA C 55.1 0.2 1 566 110 50 ALA CB C 19.2 0.2 1 567 110 50 ALA N N 116.1 0.2 1 568 111 51 ASP H H 7.79 0.02 1 569 111 51 ASP HA H 4.44 0.02 1 570 111 51 ASP HB2 H 2.56 0.02 2 571 111 51 ASP HB3 H 2.97 0.02 2 572 111 51 ASP C C 178.2 0.2 1 573 111 51 ASP CA C 57.6 0.2 1 574 111 51 ASP CB C 41.8 0.2 1 575 111 51 ASP N N 116.5 0.2 1 576 112 52 ILE H H 7.02 0.02 1 577 112 52 ILE HA H 3.75 0.02 1 578 112 52 ILE HB H 1.84 0.02 1 579 112 52 ILE HD1 H 0.71 0.02 1 580 112 52 ILE HG12 H 0.81 0.02 2 581 112 52 ILE HG13 H 1.57 0.02 2 582 112 52 ILE HG2 H 0.82 0.02 1 583 112 52 ILE C C 177.3 0.2 1 584 112 52 ILE CA C 63.5 0.2 1 585 112 52 ILE CB C 37.5 0.2 1 586 112 52 ILE CD1 C 13.8 0.2 1 587 112 52 ILE CG1 C 28.8 0.2 1 588 112 52 ILE CG2 C 17.6 0.2 1 589 112 52 ILE N N 116.7 0.2 1 590 113 53 GLN H H 9.15 0.02 1 591 113 53 GLN HA H 3.72 0.02 1 592 113 53 GLN HB2 H 2.20 0.02 2 593 113 53 GLN HB3 H 2.20 0.02 2 594 113 53 GLN HE21 H 7.50 0.02 2 595 113 53 GLN HE22 H 8.26 0.02 2 596 113 53 GLN HG2 H 2.34 0.02 2 597 113 53 GLN HG3 H 2.41 0.02 2 598 113 53 GLN C C 177.5 0.2 1 599 113 53 GLN CA C 58.2 0.2 1 600 113 53 GLN CB C 30.2 0.2 1 601 113 53 GLN CD C 180.5 0.2 1 602 113 53 GLN CG C 33.9 0.2 1 603 113 53 GLN N N 121.2 0.2 1 604 113 53 GLN NE2 N 117.0 0.2 1 605 114 54 SER H H 8.15 0.02 1 606 114 54 SER HA H 4.18 0.02 1 607 114 54 SER HB2 H 3.96 0.02 2 608 114 54 SER HB3 H 4.01 0.02 2 609 114 54 SER C C 175.9 0.2 1 610 114 54 SER CA C 62.1 0.2 1 611 114 54 SER CB C 62.8 0.2 1 612 114 54 SER N N 112.2 0.2 1 613 115 55 ILE H H 6.76 0.02 1 614 115 55 ILE HA H 3.86 0.02 1 615 115 55 ILE HB H 2.00 0.02 1 616 115 55 ILE HD1 H 0.99 0.02 1 617 115 55 ILE HG12 H 1.22 0.02 2 618 115 55 ILE HG13 H 1.90 0.02 2 619 115 55 ILE HG2 H 0.94 0.02 1 620 115 55 ILE C C 179.2 0.2 1 621 115 55 ILE CA C 64.7 0.2 1 622 115 55 ILE CB C 38.9 0.2 1 623 115 55 ILE CD1 C 14.3 0.2 1 624 115 55 ILE CG1 C 28.8 0.2 1 625 115 55 ILE CG2 C 16.3 0.2 1 626 115 55 ILE N N 119.5 0.2 1 627 116 56 ILE H H 7.75 0.02 1 628 116 56 ILE HA H 3.69 0.02 1 629 116 56 ILE HB H 2.17 0.02 1 630 116 56 ILE HD1 H 0.68 0.02 1 631 116 56 ILE HG12 H 1.27 0.02 2 632 116 56 ILE HG13 H 1.55 0.02 2 633 116 56 ILE HG2 H 1.02 0.02 1 634 116 56 ILE C C 176.9 0.2 1 635 116 56 ILE CA C 62.8 0.2 1 636 116 56 ILE CB C 36.2 0.2 1 637 116 56 ILE CD1 C 10.9 0.2 1 638 116 56 ILE CG1 C 28.5 0.2 1 639 116 56 ILE CG2 C 18.4 0.2 1 640 116 56 ILE N N 120.2 0.2 1 641 117 57 ASN H H 8.69 0.02 1 642 117 57 ASN HA H 4.44 0.02 1 643 117 57 ASN HB2 H 2.96 0.02 2 644 117 57 ASN HB3 H 3.04 0.02 2 645 117 57 ASN HD21 H 6.84 0.02 2 646 117 57 ASN HD22 H 7.65 0.02 2 647 117 57 ASN C C 177.2 0.2 1 648 117 57 ASN CA C 54.8 0.2 1 649 117 57 ASN CB C 38.1 0.2 1 650 117 57 ASN CG C 176.4 0.2 1 651 117 57 ASN N N 117.0 0.2 1 652 117 57 ASN ND2 N 108.8 0.2 1 653 118 58 GLU H H 7.63 0.02 1 654 118 58 GLU HA H 4.45 0.02 1 655 118 58 GLU HB2 H 2.05 0.02 2 656 118 58 GLU HB3 H 2.29 0.02 2 657 118 58 GLU HG2 H 2.46 0.02 2 658 118 58 GLU HG3 H 2.46 0.02 2 659 118 58 GLU C C 176.5 0.2 1 660 118 58 GLU CA C 56.2 0.2 1 661 118 58 GLU CB C 30.2 0.2 1 662 118 58 GLU CG C 36.0 0.2 1 663 118 58 GLU N N 116.3 0.2 1 664 119 59 THR H H 7.54 0.02 1 665 119 59 THR HA H 4.23 0.02 1 666 119 59 THR HB H 4.17 0.02 1 667 119 59 THR HG2 H 1.08 0.02 1 668 119 59 THR C C 174.2 0.2 1 669 119 59 THR CA C 63.8 0.2 1 670 119 59 THR CB C 68.9 0.2 1 671 119 59 THR CG2 C 21.5 0.2 1 672 119 59 THR N N 117.6 0.2 1 673 120 60 LYS H H 8.86 0.02 1 674 120 60 LYS HA H 4.49 0.02 1 675 120 60 LYS HB2 H 1.83 0.02 2 676 120 60 LYS HB3 H 1.83 0.02 2 677 120 60 LYS HD2 H 1.64 0.02 2 678 120 60 LYS HD3 H 1.64 0.02 2 679 120 60 LYS HE2 H 3.02 0.02 2 680 120 60 LYS HE3 H 3.02 0.02 2 681 120 60 LYS HG2 H 1.38 0.02 2 682 120 60 LYS HG3 H 1.49 0.02 2 683 120 60 LYS C C 175.8 0.2 1 684 120 60 LYS CA C 54.9 0.2 1 685 120 60 LYS CB C 29.8 0.2 1 686 120 60 LYS CD C 28.8 0.2 1 687 120 60 LYS CE C 42.3 0.2 1 688 120 60 LYS CG C 24.4 0.2 1 689 120 60 LYS N N 128.5 0.2 1 690 121 61 LEU H H 7.15 0.02 1 691 121 61 LEU HA H 4.71 0.02 1 692 121 61 LEU HB2 H 1.25 0.02 2 693 121 61 LEU HB3 H 1.61 0.02 2 694 121 61 LEU HD1 H 1.07 0.02 2 695 121 61 LEU HD2 H 0.76 0.02 2 696 121 61 LEU HG H 1.49 0.02 1 697 121 61 LEU C C 175.0 0.2 1 698 121 61 LEU CA C 52.8 0.2 1 699 121 61 LEU CB C 46.4 0.2 1 700 121 61 LEU CD1 C 22.7 0.2 2 701 121 61 LEU CD2 C 26.6 0.2 2 702 121 61 LEU CG C 26.9 0.2 1 703 121 61 LEU N N 120.7 0.2 1 704 122 62 ALA H H 8.00 0.02 1 705 122 62 ALA HA H 4.25 0.02 1 706 122 62 ALA HB H 1.60 0.02 1 707 122 62 ALA CA C 52.1 0.2 1 708 122 62 ALA CB C 19.5 0.2 1 709 122 62 ALA N N 119.9 0.2 1 710 123 63 LYS H H 8.77 0.02 1 711 123 63 LYS HA H 3.80 0.02 1 712 123 63 LYS HB2 H 1.84 0.02 2 713 123 63 LYS HB3 H 1.94 0.02 2 714 123 63 LYS HD2 H 1.75 0.02 2 715 123 63 LYS HD3 H 1.75 0.02 2 716 123 63 LYS HE2 H 2.90 0.02 2 717 123 63 LYS HE3 H 2.90 0.02 2 718 123 63 LYS HG2 H 1.43 0.02 2 719 123 63 LYS HG3 H 1.55 0.02 2 720 123 63 LYS C C 178.3 0.2 1 721 123 63 LYS CA C 60.7 0.2 1 722 123 63 LYS CB C 32.3 0.2 1 723 123 63 LYS CD C 29.2 0.2 1 724 123 63 LYS CE C 42.1 0.2 1 725 123 63 LYS CG C 25.3 0.2 1 726 123 63 LYS N N 121.4 0.2 1 727 124 64 ASN H H 9.02 0.02 1 728 124 64 ASN HA H 4.43 0.02 1 729 124 64 ASN HB2 H 2.85 0.02 2 730 124 64 ASN HB3 H 2.85 0.02 2 731 124 64 ASN HD21 H 6.98 0.02 2 732 124 64 ASN HD22 H 7.65 0.02 2 733 124 64 ASN C C 178.3 0.2 1 734 124 64 ASN CA C 56.2 0.2 1 735 124 64 ASN CB C 37.3 0.2 1 736 124 64 ASN CG C 176.1 0.2 1 737 124 64 ASN N N 115.0 0.2 1 738 124 64 ASN ND2 N 112.4 0.2 1 739 125 65 THR H H 7.62 0.02 1 740 125 65 THR HA H 4.03 0.02 1 741 125 65 THR HB H 4.29 0.02 1 742 125 65 THR HG2 H 1.27 0.02 1 743 125 65 THR C C 175.5 0.2 1 744 125 65 THR CA C 66.0 0.2 1 745 125 65 THR CB C 67.6 0.2 1 746 125 65 THR CG2 C 23.3 0.2 1 747 125 65 THR N N 119.8 0.2 1 748 126 66 LEU H H 8.02 0.02 1 749 126 66 LEU HA H 3.79 0.02 1 750 126 66 LEU HB2 H 1.31 0.02 2 751 126 66 LEU HB3 H 2.12 0.02 2 752 126 66 LEU HD1 H 1.01 0.02 2 753 126 66 LEU HD2 H 0.90 0.02 2 754 126 66 LEU HG H 1.76 0.02 1 755 126 66 LEU C C 179.2 0.2 1 756 126 66 LEU CA C 58.7 0.2 1 757 126 66 LEU CB C 41.3 0.2 1 758 126 66 LEU CD1 C 26.1 0.2 2 759 126 66 LEU CD2 C 22.5 0.2 2 760 126 66 LEU CG C 26.3 0.2 1 761 126 66 LEU N N 121.2 0.2 1 762 127 67 LYS H H 8.38 0.02 1 763 127 67 LYS HA H 3.74 0.02 1 764 127 67 LYS HB2 H 1.86 0.02 2 765 127 67 LYS HB3 H 1.91 0.02 2 766 127 67 LYS HD2 H 1.73 0.02 2 767 127 67 LYS HD3 H 1.73 0.02 2 768 127 67 LYS HE2 H 2.89 0.02 2 769 127 67 LYS HE3 H 3.01 0.02 2 770 127 67 LYS HG2 H 1.36 0.02 2 771 127 67 LYS HG3 H 1.63 0.02 2 772 127 67 LYS C C 178.3 0.2 1 773 127 67 LYS CA C 60.1 0.2 1 774 127 67 LYS CB C 32.4 0.2 1 775 127 67 LYS CD C 29.5 0.2 1 776 127 67 LYS CE C 42.1 0.2 1 777 127 67 LYS CG C 26.4 0.2 1 778 127 67 LYS N N 117.0 0.2 1 779 128 68 ALA H H 7.48 0.02 1 780 128 68 ALA HA H 4.21 0.02 1 781 128 68 ALA HB H 1.41 0.02 1 782 128 68 ALA C C 181.2 0.2 1 783 128 68 ALA CA C 55.2 0.2 1 784 128 68 ALA CB C 18.6 0.2 1 785 128 68 ALA N N 122.9 0.2 1 786 129 69 ILE H H 8.25 0.02 1 787 129 69 ILE HA H 3.13 0.02 1 788 129 69 ILE HB H 1.70 0.02 1 789 129 69 ILE HD1 H 0.30 0.02 1 790 129 69 ILE HG12 H 0.36 0.02 2 791 129 69 ILE HG13 H 1.40 0.02 2 792 129 69 ILE HG2 H 0.74 0.02 1 793 129 69 ILE C C 177.4 0.2 1 794 129 69 ILE CA C 66.7 0.2 1 795 129 69 ILE CB C 37.9 0.2 1 796 129 69 ILE CD1 C 13.9 0.2 1 797 129 69 ILE CG1 C 30.1 0.2 1 798 129 69 ILE CG2 C 17.5 0.2 1 799 129 69 ILE N N 122.8 0.2 1 800 130 70 ARG H H 8.04 0.02 1 801 130 70 ARG HA H 3.62 0.02 1 802 130 70 ARG HB2 H 1.59 0.02 2 803 130 70 ARG HB3 H 2.08 0.02 2 804 130 70 ARG HD2 H 2.88 0.02 2 805 130 70 ARG HD3 H 3.33 0.02 2 806 130 70 ARG HG2 H 1.53 0.02 2 807 130 70 ARG HG3 H 1.63 0.02 2 808 130 70 ARG C C 177.8 0.2 1 809 130 70 ARG CA C 60.7 0.2 1 810 130 70 ARG CB C 29.6 0.2 1 811 130 70 ARG CD C 42.8 0.2 1 812 130 70 ARG CG C 26.7 0.2 1 813 130 70 ARG N N 119.7 0.2 1 814 131 71 ASN H H 8.92 0.02 1 815 131 71 ASN HA H 4.43 0.02 1 816 131 71 ASN HB2 H 2.90 0.02 2 817 131 71 ASN HB3 H 3.00 0.02 2 818 131 71 ASN HD21 H 7.83 0.02 1 819 131 71 ASN HD22 H 7.18 0.02 1 820 131 71 ASN C C 177.5 0.2 1 821 131 71 ASN CA C 56.1 0.2 1 822 131 71 ASN CB C 38.6 0.2 1 823 131 71 ASN CG C 176.2 0.2 1 824 131 71 ASN N N 117.2 0.2 1 825 131 71 ASN ND2 N 113.1 0.2 1 826 132 72 THR H H 8.30 0.02 1 827 132 72 THR HA H 4.43 0.02 1 828 132 72 THR HB H 3.71 0.02 1 829 132 72 THR HG2 H 1.29 0.02 1 830 132 72 THR C C 175.1 0.2 1 831 132 72 THR CA C 68.2 0.2 1 832 132 72 THR CB C 68.5 0.2 1 833 132 72 THR CG2 C 22.5 0.2 1 834 132 72 THR N N 119.2 0.2 1 835 133 73 ALA H H 7.95 0.02 1 836 133 73 ALA HA H 4.04 0.02 1 837 133 73 ALA HB H 1.59 0.02 1 838 133 73 ALA C C 178.2 0.2 1 839 133 73 ALA CA C 55.9 0.2 1 840 133 73 ALA CB C 16.7 0.2 1 841 133 73 ALA N N 120.9 0.2 1 842 134 74 SER H H 8.44 0.02 1 843 134 74 SER HA H 4.43 0.02 1 844 134 74 SER HB2 H 3.88 0.02 2 845 134 74 SER HB3 H 4.17 0.02 2 846 134 74 SER C C 178.8 0.2 1 847 134 74 SER CA C 61.3 0.2 1 848 134 74 SER CB C 62.6 0.2 1 849 134 74 SER N N 110.1 0.2 1 850 135 75 GLN H H 8.34 0.02 1 851 135 75 GLN HA H 3.88 0.02 1 852 135 75 GLN HB2 H 1.90 0.02 2 853 135 75 GLN HB3 H 2.13 0.02 2 854 135 75 GLN HE21 H 7.27 0.02 1 855 135 75 GLN HE22 H 6.99 0.02 1 856 135 75 GLN HG2 H 2.40 0.02 2 857 135 75 GLN HG3 H 2.73 0.02 2 858 135 75 GLN C C 178.8 0.2 1 859 135 75 GLN CA C 59.6 0.2 1 860 135 75 GLN CB C 29.9 0.2 1 861 135 75 GLN CD C 180.2 0.2 1 862 135 75 GLN CG C 35.2 0.2 1 863 135 75 GLN N N 118.1 0.2 1 864 135 75 GLN NE2 N 111.2 0.2 1 865 136 76 ILE H H 7.67 0.02 1 866 136 76 ILE HA H 3.20 0.02 1 867 136 76 ILE HB H 1.56 0.02 1 868 136 76 ILE HD1 H 0.59 0.02 1 869 136 76 ILE HG12 H 0.21 0.02 2 870 136 76 ILE HG13 H 0.90 0.02 2 871 136 76 ILE HG2 H 0.05 0.02 1 872 136 76 ILE C C 177.5 0.2 1 873 136 76 ILE CA C 66.1 0.2 1 874 136 76 ILE CB C 37.4 0.2 1 875 136 76 ILE CD1 C 15.9 0.2 1 876 136 76 ILE CG1 C 29.6 0.2 1 877 136 76 ILE CG2 C 17.0 0.2 1 878 136 76 ILE N N 122.5 0.2 1 879 137 77 PHE H H 7.93 0.02 1 880 137 77 PHE HA H 3.89 0.02 1 881 137 77 PHE HB2 H 2.73 0.02 2 882 137 77 PHE HB3 H 3.15 0.02 2 883 137 77 PHE HD1 H 7.47 0.02 3 884 137 77 PHE HD2 H 7.47 0.02 3 885 137 77 PHE HE1 H 7.26 0.02 3 886 137 77 PHE HE2 H 7.26 0.02 3 887 137 77 PHE C C 178.2 0.2 1 888 137 77 PHE CA C 63.6 0.2 1 889 137 77 PHE CB C 39.3 0.2 1 890 137 77 PHE CD1 C 132.4 0.2 3 891 137 77 PHE CD2 C 132.4 0.2 3 892 137 77 PHE CE1 C 130.9 0.2 3 893 137 77 PHE CE2 C 130.9 0.2 3 894 137 77 PHE N N 116.1 0.2 1 895 138 78 ARG H H 8.90 0.02 1 896 138 78 ARG HA H 3.91 0.02 1 897 138 78 ARG HB2 H 1.93 0.02 2 898 138 78 ARG HB3 H 1.93 0.02 2 899 138 78 ARG HD2 H 3.18 0.02 2 900 138 78 ARG HD3 H 3.18 0.02 2 901 138 78 ARG HE H 7.28 0.02 1 902 138 78 ARG HG2 H 1.65 0.02 2 903 138 78 ARG HG3 H 1.78 0.02 2 904 138 78 ARG C C 178.3 0.2 1 905 138 78 ARG CA C 60.1 0.2 1 906 138 78 ARG CB C 29.6 0.2 1 907 138 78 ARG CD C 43.4 0.2 1 908 138 78 ARG CG C 27.8 0.2 1 909 138 78 ARG N N 118.6 0.2 1 910 138 78 ARG NE N 84.2 0.2 1 911 139 79 LEU H H 7.73 0.02 1 912 139 79 LEU HA H 4.28 0.02 1 913 139 79 LEU HB2 H 2.34 0.02 2 914 139 79 LEU HB3 H 1.80 0.02 2 915 139 79 LEU HD1 H 1.14 0.02 2 916 139 79 LEU HD2 H 1.21 0.02 2 917 139 79 LEU HG H 1.90 0.02 1 918 139 79 LEU C C 179.0 0.2 1 919 139 79 LEU CA C 57.8 0.2 1 920 139 79 LEU CB C 41.9 0.2 1 921 139 79 LEU CD1 C 23.4 0.2 2 922 139 79 LEU CD2 C 25.9 0.2 2 923 139 79 LEU CG C 27.3 0.2 1 924 139 79 LEU N N 121.9 0.2 1 925 140 80 ALA H H 7.59 0.02 1 926 140 80 ALA HA H 2.71 0.02 1 927 140 80 ALA HB H 0.46 0.02 1 928 140 80 ALA C C 179.9 0.2 1 929 140 80 ALA CA C 55.1 0.2 1 930 140 80 ALA CB C 17.6 0.2 1 931 140 80 ALA N N 123.4 0.2 1 932 141 81 ILE H H 8.91 0.02 1 933 141 81 ILE HA H 4.11 0.02 1 934 141 81 ILE HB H 1.86 0.02 1 935 141 81 ILE HD1 H 0.60 0.02 1 936 141 81 ILE HG12 H 0.60 0.02 2 937 141 81 ILE HG13 H 1.70 0.02 2 938 141 81 ILE HG2 H 0.92 0.02 1 939 141 81 ILE C C 181.7 0.2 1 940 141 81 ILE CA C 64.8 0.2 1 941 141 81 ILE CB C 38.6 0.2 1 942 141 81 ILE CD1 C 13.9 0.2 1 943 141 81 ILE CG1 C 30.1 0.2 1 944 141 81 ILE CG2 C 17.0 0.2 1 945 141 81 ILE N N 122.4 0.2 1 946 142 82 GLU H H 8.56 0.02 1 947 142 82 GLU HA H 4.10 0.02 1 948 142 82 GLU HB2 H 2.18 0.02 2 949 142 82 GLU HB3 H 2.30 0.02 2 950 142 82 GLU HG2 H 2.37 0.02 2 951 142 82 GLU HG3 H 2.47 0.02 2 952 142 82 GLU C C 177.7 0.2 1 953 142 82 GLU CA C 59.1 0.2 1 954 142 82 GLU CB C 29.2 0.2 1 955 142 82 GLU CG C 36.4 0.2 1 956 142 82 GLU N N 123.2 0.2 1 957 143 83 ASN H H 7.31 0.02 1 958 143 83 ASN HA H 4.75 0.02 1 959 143 83 ASN HB2 H 3.20 0.02 2 960 143 83 ASN HB3 H 2.66 0.02 2 961 143 83 ASN HD21 H 7.67 0.02 1 962 143 83 ASN HD22 H 7.85 0.02 1 963 143 83 ASN C C 173.2 0.2 1 964 143 83 ASN CA C 54.2 0.2 1 965 143 83 ASN CB C 41.3 0.2 1 966 143 83 ASN CG C 178.5 0.2 1 967 143 83 ASN N N 114.9 0.2 1 968 143 83 ASN ND2 N 115.3 0.2 1 969 144 84 ARG H H 8.32 0.02 1 970 144 84 ARG HA H 4.12 0.02 1 971 144 84 ARG HB2 H 2.12 0.02 2 972 144 84 ARG HB3 H 2.12 0.02 2 973 144 84 ARG HD2 H 3.27 0.02 2 974 144 84 ARG HD3 H 3.27 0.02 2 975 144 84 ARG HG2 H 1.59 0.02 2 976 144 84 ARG HG3 H 1.64 0.02 2 977 144 84 ARG C C 175.3 0.2 1 978 144 84 ARG CA C 57.1 0.2 1 979 144 84 ARG CB C 26.0 0.2 1 980 144 84 ARG CD C 43.1 0.2 1 981 144 84 ARG CG C 27.4 0.2 1 982 144 84 ARG N N 114.4 0.2 1 983 145 85 ALA H H 8.35 0.02 1 984 145 85 ALA HA H 4.32 0.02 1 985 145 85 ALA HB H 1.14 0.02 1 986 145 85 ALA C C 176.5 0.2 1 987 145 85 ALA CA C 53.4 0.2 1 988 145 85 ALA CB C 19.9 0.2 1 989 145 85 ALA N N 120.6 0.2 1 990 146 86 ILE H H 7.29 0.02 1 991 146 86 ILE HA H 4.40 0.02 1 992 146 86 ILE HB H 1.95 0.02 1 993 146 86 ILE HD1 H 1.06 0.02 1 994 146 86 ILE HG12 H 1.21 0.02 2 995 146 86 ILE HG13 H 1.56 0.02 2 996 146 86 ILE HG2 H 0.85 0.02 1 997 146 86 ILE C C 173.6 0.2 1 998 146 86 ILE CA C 59.2 0.2 1 999 146 86 ILE CB C 41.6 0.2 1 1000 146 86 ILE CD1 C 14.9 0.2 1 1001 146 86 ILE CG1 C 28.5 0.2 1 1002 146 86 ILE CG2 C 18.5 0.2 1 1003 146 86 ILE N N 111.5 0.2 1 1004 147 87 ASP H H 8.27 0.02 1 1005 147 87 ASP HA H 4.94 0.02 1 1006 147 87 ASP HB2 H 2.60 0.02 2 1007 147 87 ASP HB3 H 2.73 0.02 2 1008 147 87 ASP C C 174.7 0.2 1 1009 147 87 ASP CA C 53.7 0.2 1 1010 147 87 ASP CB C 41.8 0.2 1 1011 147 87 ASP N N 119.4 0.2 1 1012 148 88 PHE H H 7.23 0.02 1 1013 148 88 PHE HA H 4.69 0.02 1 1014 148 88 PHE HB2 H 2.84 0.02 2 1015 148 88 PHE HB3 H 3.09 0.02 2 1016 148 88 PHE HD1 H 7.20 0.02 3 1017 148 88 PHE HD2 H 7.20 0.02 3 1018 148 88 PHE HE1 H 6.66 0.02 3 1019 148 88 PHE HE2 H 6.66 0.02 3 1020 148 88 PHE HZ H 6.95 0.02 1 1021 148 88 PHE C C 171.5 0.2 1 1022 148 88 PHE CA C 56.4 0.2 1 1023 148 88 PHE CB C 42.0 0.2 1 1024 148 88 PHE CD1 C 132.0 0.2 3 1025 148 88 PHE CD2 C 132.0 0.2 3 1026 148 88 PHE CE1 C 132.3 0.2 3 1027 148 88 PHE CE2 C 132.3 0.2 3 1028 148 88 PHE CZ C 130.4 0.2 1 1029 148 88 PHE N N 119.7 0.2 1 1030 149 89 ASN H H 8.06 0.02 1 1031 149 89 ASN HA H 4.49 0.02 1 1032 149 89 ASN HB2 H 2.10 0.02 2 1033 149 89 ASN HB3 H 3.19 0.02 2 1034 149 89 ASN HD21 H 7.16 0.02 1 1035 149 89 ASN HD22 H 6.83 0.02 1 1036 149 89 ASN CA C 48.1 0.2 1 1037 149 89 ASN CB C 39.2 0.2 1 1038 149 89 ASN CG C 176.0 0.2 1 1039 149 89 ASN N N 119.7 0.2 1 1040 149 89 ASN ND2 N 109.3 0.2 1 1041 150 90 PRO HA H 3.97 0.02 1 1042 150 90 PRO HB2 H 1.18 0.02 2 1043 150 90 PRO HB3 H 1.90 0.02 2 1044 150 90 PRO HD2 H 1.68 0.02 2 1045 150 90 PRO HD3 H 2.90 0.02 2 1046 150 90 PRO HG2 H 0.90 0.02 2 1047 150 90 PRO HG3 H 1.56 0.02 2 1048 150 90 PRO C C 177.7 0.2 1 1049 150 90 PRO CA C 63.9 0.2 1 1050 150 90 PRO CB C 31.7 0.2 1 1051 150 90 PRO CD C 49.4 0.2 1 1052 150 90 PRO CG C 27.2 0.2 1 1053 151 91 ALA H H 7.24 0.02 1 1054 151 91 ALA HA H 3.90 0.02 1 1055 151 91 ALA HB H 1.40 0.02 1 1056 151 91 ALA C C 178.0 0.2 1 1057 151 91 ALA CA C 53.9 0.2 1 1058 151 91 ALA CB C 17.7 0.2 1 1059 151 91 ALA N N 115.7 0.2 1 1060 152 92 ASP H H 7.08 0.02 1 1061 152 92 ASP HA H 4.22 0.02 1 1062 152 92 ASP HB2 H 2.26 0.02 2 1063 152 92 ASP HB3 H 2.18 0.02 2 1064 152 92 ASP C C 176.2 0.2 1 1065 152 92 ASP CA C 55.8 0.2 1 1066 152 92 ASP CB C 39.5 0.2 1 1067 152 92 ASP N N 117.1 0.2 1 1068 153 93 TYR H H 7.06 0.02 1 1069 153 93 TYR HA H 4.49 0.02 1 1070 153 93 TYR HB2 H 2.56 0.02 2 1071 153 93 TYR HB3 H 3.44 0.02 2 1072 153 93 TYR HD1 H 7.06 0.02 3 1073 153 93 TYR HD2 H 7.06 0.02 3 1074 153 93 TYR HE1 H 6.79 0.02 3 1075 153 93 TYR HE2 H 6.79 0.02 3 1076 153 93 TYR C C 174.7 0.2 1 1077 153 93 TYR CA C 57.6 0.2 1 1078 153 93 TYR CB C 38.5 0.2 1 1079 153 93 TYR CD1 C 133.1 0.2 3 1080 153 93 TYR CD2 C 133.1 0.2 3 1081 153 93 TYR CE1 C 118.8 0.2 3 1082 153 93 TYR CE2 C 118.8 0.2 3 1083 153 93 TYR N N 116.8 0.2 1 1084 154 94 VAL H H 7.00 0.02 1 1085 154 94 VAL HA H 4.04 0.02 1 1086 154 94 VAL HB H 1.95 0.02 1 1087 154 94 VAL HG1 H 0.75 0.02 2 1088 154 94 VAL HG2 H 0.98 0.02 2 1089 154 94 VAL C C 174.7 0.2 1 1090 154 94 VAL CA C 62.1 0.2 1 1091 154 94 VAL CB C 32.7 0.2 1 1092 154 94 VAL CG1 C 21.7 0.2 2 1093 154 94 VAL CG2 C 23.2 0.2 2 1094 154 94 VAL N N 120.6 0.2 1 1095 155 95 ARG H H 9.43 0.02 1 1096 155 95 ARG HA H 4.64 0.02 1 1097 155 95 ARG HB2 H 1.68 0.02 2 1098 155 95 ARG HB3 H 1.77 0.02 2 1099 155 95 ARG HD2 H 3.18 0.02 2 1100 155 95 ARG HD3 H 3.18 0.02 2 1101 155 95 ARG HG2 H 1.57 0.02 2 1102 155 95 ARG HG3 H 1.57 0.02 2 1103 155 95 ARG C C 175.4 0.2 1 1104 155 95 ARG CA C 54.2 0.2 1 1105 155 95 ARG CB C 32.4 0.2 1 1106 155 95 ARG CD C 43.1 0.2 1 1107 155 95 ARG CG C 26.8 0.2 1 1108 155 95 ARG N N 128.2 0.2 1 1109 156 96 ILE H H 8.70 0.02 1 1110 156 96 ILE HA H 4.44 0.02 1 1111 156 96 ILE HB H 2.06 0.02 1 1112 156 96 ILE HD1 H 0.62 0.02 1 1113 156 96 ILE HG12 H 1.34 0.02 2 1114 156 96 ILE HG13 H 1.53 0.02 2 1115 156 96 ILE HG2 H 0.96 0.02 1 1116 156 96 ILE CA C 56.5 0.2 1 1117 156 96 ILE CB C 36.7 0.2 1 1118 156 96 ILE CD1 C 10.3 0.2 1 1119 156 96 ILE CG1 C 27.0 0.2 1 1120 156 96 ILE CG2 C 17.3 0.2 1 1121 156 96 ILE N N 124.1 0.2 1 1122 157 97 PRO HA H 4.37 0.02 1 1123 157 97 PRO HB2 H 1.89 0.02 2 1124 157 97 PRO HB3 H 2.33 0.02 2 1125 157 97 PRO HD2 H 3.52 0.02 2 1126 157 97 PRO HD3 H 3.84 0.02 2 1127 157 97 PRO HG2 H 2.02 0.02 2 1128 157 97 PRO HG3 H 2.02 0.02 2 1129 157 97 PRO C C 176.0 0.2 1 1130 157 97 PRO CA C 63.2 0.2 1 1131 157 97 PRO CB C 32.4 0.2 1 1132 157 97 PRO CD C 51.4 0.2 1 1133 157 97 PRO CG C 27.3 0.2 1 1134 158 98 LYS H H 8.38 0.02 1 1135 158 98 LYS HA H 4.19 0.02 1 1136 158 98 LYS HB2 H 1.82 0.02 2 1137 158 98 LYS HB3 H 1.82 0.02 2 1138 158 98 LYS HD2 H 1.71 0.02 2 1139 158 98 LYS HD3 H 1.71 0.02 2 1140 158 98 LYS HE2 H 3.02 0.02 2 1141 158 98 LYS HE3 H 3.02 0.02 2 1142 158 98 LYS HG2 H 1.42 0.02 2 1143 158 98 LYS HG3 H 1.51 0.02 2 1144 158 98 LYS C C 176.8 0.2 1 1145 158 98 LYS CA C 57.1 0.2 1 1146 158 98 LYS CB C 32.8 0.2 1 1147 158 98 LYS CD C 29.4 0.2 1 1148 158 98 LYS CE C 42.2 0.2 1 1149 158 98 LYS CG C 25.0 0.2 1 1150 158 98 LYS N N 120.8 0.2 1 1151 159 99 ILE H H 7.93 0.02 1 1152 159 99 ILE HA H 4.20 0.02 1 1153 159 99 ILE HB H 1.86 0.02 1 1154 159 99 ILE HD1 H 0.86 0.02 1 1155 159 99 ILE HG12 H 1.44 0.02 2 1156 159 99 ILE HG13 H 1.19 0.02 2 1157 159 99 ILE HG2 H 0.91 0.02 1 1158 159 99 ILE C C 175.4 0.2 1 1159 159 99 ILE CA C 60.6 0.2 1 1160 159 99 ILE CB C 39.1 0.2 1 1161 159 99 ILE CD1 C 13.0 0.2 1 1162 159 99 ILE CG1 C 27.2 0.2 1 1163 159 99 ILE CG2 C 17.5 0.2 1 1164 159 99 ILE N N 120.2 0.2 1 1165 160 100 ALA H H 8.37 0.02 1 1166 160 100 ALA HA H 4.37 0.02 1 1167 160 100 ALA HB H 1.38 0.02 1 1168 160 100 ALA C C 177.2 0.2 1 1169 160 100 ALA CA C 52.2 0.2 1 1170 160 100 ALA CB C 19.4 0.2 1 1171 160 100 ALA N N 128.3 0.2 1 1172 161 101 LEU H H 8.25 0.02 1 1173 161 101 LEU HA H 4.28 0.02 1 1174 161 101 LEU HB2 H 1.51 0.02 2 1175 161 101 LEU HB3 H 1.58 0.02 2 1176 161 101 LEU HD1 H 0.90 0.02 2 1177 161 101 LEU HD2 H 0.85 0.02 2 1178 161 101 LEU HG H 1.60 0.02 1 1179 161 101 LEU C C 177.2 0.2 1 1180 161 101 LEU CA C 55.2 0.2 1 1181 161 101 LEU CB C 42.4 0.2 1 1182 161 101 LEU CD1 C 24.9 0.2 2 1183 161 101 LEU CD2 C 23.6 0.2 2 1184 161 101 LEU CG C 27.0 0.2 1 1185 161 101 LEU N N 121.9 0.2 1 1186 162 102 GLU H H 8.39 0.02 1 1187 162 102 GLU HA H 4.23 0.02 1 1188 162 102 GLU HB2 H 1.87 0.02 2 1189 162 102 GLU HB3 H 1.93 0.02 2 1190 162 102 GLU HG2 H 2.15 0.02 2 1191 162 102 GLU HG3 H 2.21 0.02 2 1192 162 102 GLU C C 176.1 0.2 1 1193 162 102 GLU CA C 56.4 0.2 1 1194 162 102 GLU CB C 30.5 0.2 1 1195 162 102 GLU CG C 36.2 0.2 1 1196 162 102 GLU N N 121.3 0.2 1 1197 163 103 HIS H H 8.33 0.02 1 1198 163 103 HIS HA H 4.59 0.02 1 1199 163 103 HIS HB2 H 3.05 0.02 2 1200 163 103 HIS HB3 H 3.05 0.02 2 1201 163 103 HIS C C 176.1 0.2 1 1202 163 103 HIS CA C 56.0 0.2 1 1203 163 103 HIS CB C 30.5 0.2 1 1204 163 103 HIS N N 120.0 0.2 1 1205 167 107 HIS HA H 4.62 0.02 1 1206 167 107 HIS HB2 H 3.13 0.02 2 1207 167 107 HIS HB3 H 3.13 0.02 2 1208 167 107 HIS C C 173.9 0.2 1 1209 167 107 HIS CA C 56.0 0.2 1 1210 167 107 HIS CB C 30.3 0.2 1 1211 168 108 HIS H H 8.14 0.02 1 1212 168 108 HIS HB2 H 3.11 0.02 2 1213 168 108 HIS HB3 H 3.11 0.02 2 1214 168 108 HIS CA C 57.3 0.2 1 1215 168 108 HIS CB C 30.3 0.2 1 1216 168 108 HIS N N 125.3 0.2 1 stop_ save_ save_Nnoesy_peak_list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 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 106.334 3.275 8.907 2796840 106.415 2.034 8.928 1827873 106.416 8.917 8.915 9917903 106.535 4.193 8.925 2730570 106.566 4.021 8.920 1046124 107.033 0.986 7.933 8112306 107.033 2.829 7.930 12405914 107.037 3.873 7.930 49021344 107.039 4.082 7.930 44876524 107.040 1.181 7.929 7426426 107.041 7.143 7.930 42979872 107.041 4.224 7.925 9709012 107.043 2.160 7.939 3054021 107.047 4.605 7.930 17233968 107.048 2.315 7.929 4116930 107.060 1.532 7.929 6314914 107.685 2.207 8.324 4318994 107.710 0.486 8.323 4993740 107.717 8.865 8.324 10880447 107.719 1.649 8.326 8063334 107.744 4.326 8.323 12868561 107.747 3.969 8.325 20226728 107.755 4.144 8.327 14558174 107.775 1.831 8.330 10196614 107.794 8.338 8.334 102294888 107.796 1.084 8.333 5881262 107.799 7.798 8.330 15731608 108.243 3.177 7.286 8507999 108.767 2.986 7.652 7388066 108.817 4.438 6.826 4790742 108.837 2.988 6.847 7163432 108.840 7.651 6.845 36961920 108.842 6.837 7.654 35571408 108.847 2.372 6.849 5537236 109.314 4.440 6.826 4915288 109.330 4.438 7.170 3125449 109.347 3.173 7.164 6480324 109.348 6.826 7.161 13945790 109.389 2.158 6.835 2918344 109.393 3.179 6.841 3582983 109.394 7.172 6.825 15334141 110.068 4.180 8.445 18593344 110.072 7.951 8.444 17312678 110.077 8.453 8.445 115384400 110.080 3.892 8.445 21371454 110.080 4.439 8.444 24776192 110.081 1.598 8.445 25953678 110.090 1.409 8.445 17580984 111.206 7.273 6.992 162707248 111.212 6.988 7.270 203549856 111.222 2.735 7.271 15266755 111.224 2.739 6.991 7983414 111.260 8.650 8.453 4557733 111.312 0.991 6.972 6586212 111.394 3.746 8.450 2864956 111.404 8.027 8.444 4668630 111.407 1.780 8.443 6395408 111.438 3.178 8.448 3014395 111.462 1.943 7.293 10064595 111.467 4.122 7.293 28254452 111.470 8.347 7.292 62768048 111.470 4.383 7.292 25878946 111.471 1.147 7.292 34341656 111.472 0.877 7.293 29125432 111.535 0.473 7.297 9457095 111.535 1.587 7.298 8688438 111.583 2.856 7.515 3479048 111.637 7.505 6.705 42073736 111.638 2.869 6.708 3168886 111.645 6.708 7.509 30668172 111.699 2.775 7.607 6827690 111.745 0.986 6.973 8493780 111.757 2.412 8.630 5982694 111.759 2.608 8.628 3483754 111.761 2.970 7.609 9752386 111.764 2.794 6.970 4925010 111.765 2.101 8.634 7653644 111.768 0.989 7.607 11676726 111.772 1.599 8.627 3336167 111.777 2.788 8.633 4502606 111.787 4.211 7.602 3732254 111.790 2.969 6.976 6355095 111.795 7.869 8.635 8509379 111.802 7.616 6.975 57632412 111.814 6.974 7.612 69027256 111.823 4.259 8.641 1089733 112.170 0.987 8.155 7225824 112.186 7.783 8.157 6392770 112.188 4.183 8.154 28279036 112.188 4.448 8.151 8180467 112.190 3.736 8.152 10237257 112.190 4.007 8.153 49276836 112.190 7.020 8.151 4530702 112.194 2.217 8.154 24184546 112.194 6.759 8.155 15238096 112.196 9.154 8.152 15425845 112.197 2.390 8.151 7861002 112.211 0.804 8.147 4759266 112.369 2.861 7.646 8530210 112.378 4.247 8.088 11432468 112.378 4.572 8.085 4299744 112.386 8.357 8.087 19113822 112.388 1.611 8.085 16184223 112.390 1.182 7.053 2920180 112.391 7.645 6.981 56281064 112.395 1.403 8.085 18023540 112.396 1.000 8.086 15020504 112.397 0.613 8.085 8505868 112.398 2.863 6.981 9913075 112.405 2.190 7.050 9341302 112.407 0.382 8.082 9647620 112.409 6.977 7.647 63650096 112.419 2.204 6.710 17850908 112.427 3.992 6.713 4792381 112.429 7.047 6.712 194356208 112.430 1.176 6.722 3263250 112.431 6.713 7.050 144956960 112.434 3.983 7.050 3137280 112.443 2.301 6.711 11372802 112.443 2.296 7.050 7149586 113.083 3.006 7.170 6129354 113.095 7.175 7.831 73940072 113.095 4.200 7.172 3369020 113.096 3.002 7.829 6888521 113.096 7.834 7.169 81694680 113.101 4.226 7.835 3116454 113.197 2.932 7.267 3941646 113.255 2.961 7.530 10054400 113.256 7.535 7.269 42010868 113.274 7.270 7.531 48525968 113.456 1.306 8.639 4683368 113.493 8.860 8.636 9305251 113.503 4.425 8.640 6740713 113.524 2.753 8.641 13807146 113.524 3.303 8.639 5362202 113.527 3.183 8.640 11877359 113.537 3.546 8.639 10034739 113.539 8.644 8.642 53951128 113.572 4.999 8.018 5617818 113.599 8.456 8.019 5961384 113.611 2.854 8.018 9326620 113.611 8.915 8.306 6176696 113.623 2.071 8.303 31159758 113.627 0.987 8.303 27451674 113.628 8.303 8.303 200789104 113.629 3.883 8.303 57698520 113.630 8.697 8.303 19618816 113.630 1.138 8.303 15669497 113.632 7.818 8.302 20733468 113.632 4.223 8.302 25299118 113.634 7.198 8.015 7540761 113.636 4.349 8.303 15540392 113.641 3.717 8.303 8237100 113.989 0.846 8.160 5487935 114.003 1.135 8.164 6823918 114.019 4.749 8.163 5229576 114.041 2.016 8.170 11288656 114.044 7.170 8.165 11115254 114.044 3.674 8.176 3496088 114.049 4.428 8.168 5679938 114.067 2.690 8.169 6940664 114.077 2.974 8.171 3883465 114.354 2.666 8.315 4217018 114.359 8.556 8.321 7397366 114.362 2.128 8.316 12870275 114.365 0.927 8.320 3492889 114.367 1.626 8.316 15764451 114.367 3.272 8.316 10003591 114.374 4.110 8.316 52683380 114.382 7.298 8.317 27099828 114.383 4.740 8.316 9830830 114.386 1.142 8.319 6168270 114.555 1.471 7.142 6037824 114.591 2.834 7.145 11350533 114.593 4.071 7.144 27020568 114.594 8.567 7.142 9499971 114.595 4.252 7.143 35814064 114.595 2.309 7.144 34757000 114.598 0.992 7.143 80188856 114.598 7.933 7.143 51559584 114.599 1.180 7.144 71932344 114.601 3.873 7.144 20419346 114.602 2.182 7.142 7852288 114.917 2.677 7.307 30425084 114.923 8.560 7.306 24609274 114.923 4.744 7.306 20601950 114.925 7.050 7.302 5656136 114.928 2.178 7.306 13658049 114.930 2.318 7.306 15483208 114.930 1.149 7.304 7079164 114.932 3.204 7.305 19638028 114.934 4.108 7.306 17238556 114.935 7.850 7.306 17391206 114.937 8.318 7.305 34435748 114.940 7.673 7.306 10944519 114.980 8.772 9.022 2653279 114.993 1.594 9.023 9562358 115.005 4.257 9.022 4345490 115.007 7.618 9.019 7185812 115.009 4.441 9.022 10345534 115.010 9.021 9.023 14323804 115.012 2.862 9.023 16614509 115.035 1.859 9.020 7322204 115.037 3.810 9.016 2857984 115.122 2.322 7.843 2734787 115.138 7.291 7.858 4436780 115.147 2.312 7.686 4900821 115.149 1.149 7.853 6364863 115.168 2.669 7.852 4714946 115.207 3.207 7.671 4231637 115.209 2.674 7.670 5992554 115.221 7.296 7.675 5950586 115.236 1.154 7.674 14914751 115.252 7.854 7.673 48145652 115.259 7.677 7.853 21246800 115.263 1.891 7.674 4001122 115.298 3.191 7.862 3102373 115.404 2.595 8.055 7362296 115.415 8.057 8.055 53977988 115.417 1.895 8.055 7193874 115.418 2.535 8.051 7446796 115.418 7.739 8.052 9105421 115.426 2.147 8.050 7382692 115.428 9.035 8.058 6854920 115.430 1.092 8.054 14701879 115.432 4.038 8.055 7833517 115.569 4.949 7.199 10351502 115.597 2.967 7.203 14621048 115.601 3.688 7.201 14939253 115.601 8.154 7.200 13635395 115.602 4.449 7.201 12187548 115.613 7.994 7.200 15037892 115.663 2.850 7.202 16093168 115.722 0.728 7.238 11803772 115.726 1.563 7.244 11932385 115.729 2.245 7.245 5521228 115.730 7.236 7.237 226206192 115.731 4.478 7.232 11049149 115.734 3.916 7.239 22734882 115.737 1.664 7.238 11784616 115.740 1.408 7.240 53425564 115.740 7.083 7.240 49601664 115.742 0.914 7.240 11968645 115.765 4.232 7.245 5375214 115.873 2.265 8.280 5677210 115.954 4.123 8.276 10745722 115.968 1.783 8.273 8439914 115.972 1.422 8.278 33510538 115.972 2.379 8.279 6192945 115.985 2.048 8.279 9133933 115.987 0.972 8.275 6878654 115.997 7.786 8.277 8480394 116.051 3.886 8.279 4471358 116.133 2.732 7.925 9886914 116.136 0.592 7.923 6695788 116.146 7.676 7.927 11746212 116.148 3.165 7.928 15802895 116.150 3.903 7.927 14357028 116.160 1.570 7.925 11794810 116.161 8.910 7.928 12844997 116.167 1.923 7.926 4252292 116.168 7.485 7.928 14030644 116.172 0.059 7.931 8132064 116.226 2.296 7.624 12957695 116.237 4.454 7.625 19931730 116.238 8.693 7.626 8979755 116.240 2.461 7.623 20358454 116.247 3.047 7.628 7419249 116.247 2.968 7.628 5836409 116.250 2.050 7.625 19283532 116.260 3.876 7.631 4132544 116.263 4.195 7.629 5304611 116.296 4.996 8.705 1689129 116.304 4.813 8.706 5704440 116.309 2.926 8.713 1621892 116.328 8.711 8.710 38890796 116.380 3.988 8.703 2348075 116.388 4.378 8.711 1837708 116.500 7.944 7.794 6334088 116.534 3.941 7.785 4364512 116.545 0.959 7.790 16366813 116.545 1.424 7.791 23438198 116.546 1.582 7.792 15251933 116.546 2.559 7.792 19745752 116.547 7.791 7.792 171018480 116.548 2.974 7.791 25011876 116.549 4.448 7.792 22076778 116.552 9.165 7.791 12644640 116.554 1.821 7.791 9136126 116.554 7.019 7.793 26537966 116.557 8.269 7.793 13290547 116.563 4.091 7.794 8181352 116.567 7.789 7.014 18008002 116.576 0.820 7.015 16414851 116.586 9.153 7.014 15783254 116.593 1.587 7.014 13951909 116.597 2.199 7.795 3975992 116.598 3.760 7.018 7714648 116.604 2.979 7.016 6783122 116.611 1.851 7.017 12934805 116.621 8.151 7.014 3576150 116.623 0.984 7.027 14048838 116.661 4.438 7.021 9552825 116.728 1.421 7.018 5711950 116.827 2.572 7.057 20035304 116.827 3.448 7.059 13242211 116.835 4.489 7.058 18815762 116.891 6.828 7.062 9462430 116.922 2.218 7.494 3934612 116.994 0.789 7.492 2818351 117.013 2.389 7.500 5192716 117.017 1.032 8.275 3832524 117.031 0.639 8.372 7437520 117.033 3.718 8.693 4662055 117.039 2.363 8.267 4545264 117.040 4.447 8.690 8584178 117.041 2.195 8.693 7540776 117.044 8.026 8.373 12381107 117.044 8.262 7.497 23172166 117.046 3.920 7.072 13622038 117.046 2.960 8.692 9233125 117.046 3.040 8.694 10406729 117.047 2.112 8.375 11430442 117.047 1.875 8.375 27137880 117.048 1.656 8.377 16971214 117.048 7.625 8.384 4204168 117.049 1.371 8.376 14780678 117.049 3.775 8.376 18774450 117.050 7.498 8.267 22654252 117.051 4.261 8.370 3574209 117.052 0.988 8.379 9625650 117.052 1.033 7.494 4885341 117.056 7.490 8.373 18487912 117.058 4.434 8.374 7733348 117.060 7.732 8.689 7744434 117.062 1.012 8.692 4648832 117.066 3.721 7.498 3066142 117.067 4.206 8.692 2768094 117.104 4.231 7.074 22308854 117.108 2.246 7.075 31698616 117.123 1.413 7.074 16960222 117.125 7.233 7.076 40952064 117.170 4.066 7.137 18573060 117.175 0.658 8.928 4427344 117.179 0.725 8.926 4308961 117.183 2.710 7.139 3582216 117.185 3.362 7.140 10595491 117.186 2.090 8.928 10080515 117.190 8.045 8.923 14346543 117.191 1.403 8.929 7484249 117.194 8.293 8.925 15208656 117.198 4.205 8.925 8476718 117.200 1.604 8.924 11735514 117.202 0.853 7.140 4541829 117.204 4.438 8.924 15757285 117.207 3.003 8.926 27540380 117.208 8.150 7.141 18818606 117.209 0.977 7.140 5317194 117.212 3.890 7.138 20082416 117.217 2.011 7.139 9063263 117.223 0.987 8.926 3106346 117.225 3.738 8.923 5970542 117.238 3.906 7.062 7097526 117.312 4.731 7.139 14643963 117.383 1.131 7.141 2958338 117.515 0.900 7.541 7242569 117.537 4.455 7.543 14180696 117.553 2.041 7.541 5795995 117.555 4.195 7.542 26106280 117.555 7.547 7.541 131486184 117.561 8.871 7.541 5001819 117.563 1.076 7.542 12612066 117.566 2.282 7.534 3704216 117.579 1.872 8.207 33786920 117.580 3.972 8.207 63391936 117.583 7.766 8.207 47371732 117.584 4.222 8.207 26852906 117.588 1.524 8.208 11003061 117.588 8.436 8.205 5363288 117.592 1.230 8.209 6574645 117.600 2.464 7.538 5504190 117.622 4.195 8.865 10433607 117.624 2.965 8.864 31566624 117.626 2.775 8.863 22484502 117.626 4.431 8.863 14165005 117.626 3.699 8.866 5536097 117.629 1.555 8.866 13605725 117.632 0.964 8.863 15171448 117.635 1.944 8.865 16471023 117.641 7.834 8.863 23217126 117.653 3.968 8.869 4745058 117.688 4.602 7.862 37796768 117.690 2.835 7.863 64158828 117.690 1.525 7.863 40224784 117.690 8.007 7.864 43656484 117.698 4.200 7.863 21098800 117.698 4.050 7.863 20685642 117.726 1.177 7.861 5452220 117.727 7.138 7.864 6319882 117.795 2.093 7.775 10565388 117.800 9.033 7.772 12851296 117.809 7.228 7.771 4262618 117.813 8.866 7.771 20436866 117.817 4.562 7.773 15095557 117.817 4.108 7.770 8464054 117.820 2.946 7.771 44731768 117.823 7.768 7.770 121288912 117.825 1.726 7.769 5662268 117.827 3.918 7.772 5287546 117.827 1.961 7.771 6866400 117.876 7.549 7.773 4139610 118.045 4.439 8.343 7886330 118.055 1.899 8.344 16198374 118.061 7.675 8.345 9193968 118.071 3.888 8.341 19670454 118.075 2.743 8.341 15192046 118.075 7.253 8.339 3472720 118.076 2.407 8.341 12897302 118.078 2.140 8.341 11018730 118.082 3.731 8.344 7098891 118.082 4.172 8.343 8196474 118.093 7.941 8.341 3197108 118.153 1.577 8.343 5298817 118.439 4.435 7.831 5831648 118.462 8.874 7.834 20592150 118.469 2.967 7.833 15672595 118.472 4.115 7.833 17963996 118.476 3.828 7.834 26241134 118.477 3.609 7.837 15041579 118.486 8.186 7.835 20847042 118.491 0.957 7.830 3921958 118.505 2.772 7.837 11786576 118.547 3.174 8.898 16430753 118.549 6.824 8.899 4574025 118.551 7.728 8.899 20122076 118.551 7.491 8.896 6309511 118.552 7.184 8.899 3849490 118.553 1.657 8.898 11741637 118.557 3.899 8.898 33255432 118.558 1.804 8.898 23527236 118.559 0.483 8.899 4049369 118.560 1.942 8.898 50942192 118.568 7.935 8.898 17008890 118.570 0.621 8.897 4938200 118.591 2.735 8.901 7647437 118.706 8.910 8.560 6849066 118.720 7.831 8.564 4013726 118.735 7.139 8.565 8179606 118.735 4.384 8.558 31635734 118.738 1.178 8.562 23565720 118.738 2.309 8.561 41570732 118.741 0.992 8.563 20985308 118.741 1.978 8.562 10246122 118.741 4.260 8.561 71772760 118.741 8.695 8.560 16684545 118.747 4.090 8.561 27937062 118.791 4.634 9.172 12895514 118.796 2.218 9.174 14705740 118.798 4.432 9.174 51948440 118.798 9.170 9.174 151155488 118.801 3.978 9.174 36002948 118.801 4.026 9.176 24476388 118.802 1.846 9.174 14295894 118.805 1.552 9.173 11864740 118.807 2.577 9.175 7184210 118.815 2.004 9.176 9497666 118.864 7.877 9.173 4056924 119.136 2.999 8.300 10471922 119.143 7.949 8.299 17686388 119.145 1.311 8.297 12158033 119.148 2.936 8.298 11406715 119.159 8.927 8.298 13284002 119.164 3.731 8.299 13740221 119.202 8.200 7.807 7478170 119.216 3.131 8.293 7511726 119.245 8.281 8.288 114756768 119.283 1.882 7.810 17510806 119.290 3.600 8.183 12933970 119.290 4.131 8.184 16784046 119.290 4.599 8.183 17244220 119.292 7.831 8.184 26483640 119.293 7.267 8.184 11475456 119.294 3.830 8.184 18621394 119.298 3.193 8.184 26164768 119.306 8.873 8.179 6708804 119.307 0.937 8.186 9556166 119.307 2.948 8.179 4753605 119.308 9.034 8.184 13840355 119.312 4.414 8.278 32499790 119.328 1.914 9.039 11078451 119.330 2.975 8.347 5559483 119.330 2.975 8.347 5559483 119.331 2.952 9.039 5465386 119.331 1.566 8.277 13917295 119.333 3.905 9.041 10452081 119.333 7.777 9.041 12232307 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8.036 8656399 119.678 0.324 8.029 5245352 119.680 7.688 7.683 231386160 119.680 0.646 8.051 18876658 119.681 2.140 7.684 63412312 119.684 2.862 8.056 13107287 119.685 1.873 7.685 7042658 119.686 0.540 7.684 5207358 119.686 2.296 7.682 18445128 119.686 4.498 8.060 14344776 119.687 4.046 7.683 46076252 119.689 0.962 7.797 7558790 119.689 8.927 8.038 12000829 119.691 8.040 7.684 41421608 119.693 3.635 8.039 13703896 119.693 2.098 8.051 25722626 119.695 1.585 7.684 18203400 119.695 4.700 8.062 58058808 119.698 3.772 8.036 8605940 119.704 8.243 8.040 17865074 119.704 7.213 8.061 17733510 119.704 8.939 7.237 3004362 119.707 3.158 8.060 24327776 119.711 8.199 7.683 6384995 119.716 0.376 7.685 3668422 119.803 1.026 7.617 5582292 119.820 0.948 7.623 5541270 119.825 7.158 8.001 5549326 119.834 3.791 7.618 7850004 119.834 4.039 7.619 23906482 119.834 9.018 7.619 7279600 119.835 2.861 7.619 17200362 119.835 7.624 7.619 165635904 119.840 4.291 7.617 37502556 119.842 7.636 8.001 5718288 119.842 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120.234 8.386 7.929 24723140 120.237 0.697 7.749 10181964 120.239 6.760 7.753 9461679 120.246 3.725 7.753 14537818 120.355 4.796 7.630 7146811 120.430 3.287 7.639 3777369 120.434 8.920 7.639 4009890 120.452 4.118 7.631 4609507 120.465 7.202 7.630 5240444 120.482 2.770 7.631 7318858 120.543 2.291 7.632 3657014 120.606 9.168 7.093 5921106 120.607 0.755 6.998 15458396 120.611 4.047 6.996 16706762 120.612 2.566 7.173 7603943 120.612 1.147 8.349 61780252 120.613 1.955 6.997 35548240 120.613 6.999 6.997 158738112 120.615 0.992 6.998 35755612 120.617 0.472 8.351 9475989 120.617 7.291 8.349 55454364 120.617 4.333 8.348 38303576 120.620 3.843 7.162 5740092 120.621 2.195 7.094 36018068 120.623 7.799 7.093 51339656 120.623 2.027 7.093 41328884 120.623 4.488 6.997 16344934 120.624 1.034 7.095 34603044 120.625 0.966 7.094 31320976 120.627 4.123 8.352 24823386 120.630 8.332 7.090 3868568 120.635 4.041 7.094 20303756 120.637 3.900 6.998 7238036 120.642 2.792 7.182 6920207 120.643 4.546 7.099 14037811 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120.961 2.302 8.392 23054476 121.003 3.884 7.951 3763558 121.012 4.052 8.397 8702862 121.036 0.971 8.397 12562373 121.036 7.785 8.395 8468186 121.055 3.549 8.399 11569393 121.083 6.980 8.399 7348922 121.087 1.245 8.400 10150222 121.122 3.029 8.394 7080230 121.134 1.585 9.151 3492340 121.134 4.037 8.013 4998291 121.142 1.309 8.015 15353218 121.144 1.002 8.017 16462701 121.148 1.771 8.019 24008248 121.149 4.288 8.018 12637962 121.150 0.988 9.152 9445539 121.150 7.624 8.018 17073550 121.152 8.378 8.018 11905095 121.154 3.800 8.018 17067764 121.156 3.737 9.154 11351348 121.156 4.136 9.157 7805688 121.164 1.601 8.014 9073419 121.166 0.796 9.150 8770797 121.167 2.115 8.018 12810770 121.168 2.220 9.152 20629480 121.170 9.152 9.153 42494512 121.175 1.849 9.152 8969672 121.183 1.426 9.147 3954532 121.183 7.017 9.153 15820078 121.188 8.153 9.150 9444215 121.188 0.887 8.391 20301608 121.209 7.784 9.169 3284112 121.212 3.963 9.156 3508654 121.234 2.214 8.390 21829704 121.241 1.538 8.389 23990326 121.246 1.887 8.388 60342036 121.268 2.866 9.360 3739612 121.271 3.998 9.366 4713520 121.276 4.281 8.387 115465872 121.276 4.230 8.382 85637656 121.382 4.366 9.371 3635362 121.394 1.835 8.764 11783449 121.420 1.594 8.770 21162124 121.432 4.260 8.770 22731422 121.437 1.946 8.768 17168408 121.457 3.798 8.766 7036606 121.492 3.517 9.373 3863134 121.511 4.260 7.873 3628541 121.551 1.056 7.877 4830706 121.564 1.558 7.874 15696028 121.568 4.427 7.869 8305274 121.571 8.632 7.871 10141827 121.585 7.880 7.874 82098920 121.598 1.996 7.871 13649855 121.613 4.972 9.375 5547746 121.626 1.849 7.874 9407168 121.670 8.371 7.865 2476668 121.848 4.275 8.251 63825560 121.912 0.473 7.736 7523318 121.919 1.185 7.731 18498276 121.919 8.909 7.731 21692582 121.921 3.902 7.731 12380150 121.924 1.811 7.732 35636804 121.927 4.292 7.730 21503562 121.927 7.732 7.731 158011936 121.928 1.920 7.732 28802798 121.928 3.209 7.732 9479765 121.929 2.346 7.731 33045604 121.929 7.611 7.732 31000796 121.935 1.858 8.251 8312808 121.939 4.371 8.251 152234032 121.940 1.394 8.251 56388100 121.941 0.897 8.250 27328708 121.942 1.596 8.251 136725968 122.081 0.046 7.744 3057512 122.109 8.291 8.692 18009222 122.125 3.699 8.919 12037221 122.128 7.818 8.919 22160114 122.136 1.542 8.921 30200776 122.137 0.989 8.693 20540930 122.138 2.071 8.692 38667248 122.140 1.132 8.693 48912172 122.140 4.093 8.692 13132075 122.142 3.709 8.693 17670856 122.142 4.384 8.692 55321268 122.143 1.152 8.920 12789697 122.146 2.196 8.920 17590490 122.147 8.697 8.692 127449672 122.155 0.966 8.920 35540088 122.198 8.920 8.919 153940688 122.240 4.133 8.918 21645250 122.240 2.289 8.921 7558487 122.249 1.921 8.918 29587476 122.290 3.912 8.917 10557826 122.320 2.721 8.918 4990724 122.320 2.721 8.918 4990724 122.346 1.704 8.915 15966396 122.360 7.290 8.916 5882836 122.368 8.559 8.912 14543011 122.383 0.477 8.912 15951733 122.389 7.598 8.913 13006486 122.397 0.615 8.915 19579524 122.497 2.756 7.676 4459847 122.504 6.987 7.680 4132588 122.511 0.060 7.674 9766086 122.512 8.348 7.670 10385717 122.517 0.891 7.670 12338853 122.517 3.215 7.672 11706517 122.523 7.937 7.672 12628371 122.524 1.572 7.672 18901478 122.526 1.900 7.673 7318895 122.532 3.889 7.674 7165378 122.533 0.227 7.672 7812388 122.538 2.131 7.673 3914741 122.542 0.589 7.674 12588762 122.659 1.322 7.744 6060859 122.673 1.130 7.735 4820845 122.694 4.200 8.248 5487814 122.699 1.700 7.746 18758020 122.699 1.700 7.746 18758020 122.709 3.898 7.747 13146606 122.740 8.047 8.251 11357531 122.762 0.741 8.253 13755215 122.763 0.330 8.252 18102828 122.763 1.705 8.251 18421248 122.770 3.134 8.250 10871390 122.772 1.410 8.251 30144210 122.775 7.487 8.250 16734263 122.789 3.798 8.251 7382158 122.815 4.437 7.483 5222808 122.851 1.879 7.485 21123142 122.854 1.414 7.484 63978928 122.854 8.378 7.484 19776412 122.859 4.042 7.483 12422449 122.860 3.770 7.484 8115115 122.860 4.213 7.483 19750348 122.862 8.256 7.483 21101082 122.889 3.965 7.818 20467852 122.889 3.900 7.818 22249658 122.896 1.980 7.820 23987208 122.897 8.304 7.820 18902108 122.900 8.921 7.818 25414412 122.900 2.197 7.820 40503592 122.906 4.227 7.817 10336966 122.906 0.984 7.818 10806524 122.936 8.036 7.487 7275828 122.947 1.545 7.812 7453165 123.029 2.852 8.029 6299482 123.041 2.298 8.033 13284758 123.045 2.150 8.033 42389140 123.048 1.524 8.033 92900088 123.049 4.204 8.033 48961108 123.050 7.872 8.033 40567344 123.052 4.044 8.033 25068966 123.053 0.957 8.032 7898942 123.071 4.347 8.251 3026738 123.143 2.181 8.555 24370114 123.148 1.870 8.556 17478450 123.148 8.920 8.557 17936930 123.149 2.466 8.554 20407424 123.157 7.298 8.557 21581980 123.158 2.316 8.557 39109900 123.160 4.109 8.556 25923772 123.165 0.931 8.555 15771085 123.165 4.282 8.562 7042876 123.167 3.916 8.561 6474255 123.170 1.699 8.559 6182922 123.179 1.161 8.557 5555926 123.192 0.601 8.553 7659534 123.198 3.195 8.548 3800036 123.376 4.290 7.593 7533509 123.387 0.888 7.590 4857456 123.393 2.347 7.591 20064254 123.394 1.172 7.592 11036596 123.398 7.735 7.594 30102296 123.400 1.824 7.593 14581934 123.400 7.595 7.592 174777168 123.401 0.472 7.593 55943512 123.401 2.714 7.593 17336616 123.402 8.918 7.594 18563740 123.403 3.900 7.594 11892971 123.409 3.208 7.595 4289517 123.437 1.706 8.745 10874547 123.438 4.085 8.751 10164272 123.441 6.976 8.744 6472784 123.441 3.624 8.745 13091414 123.446 8.405 8.747 8691253 123.446 1.220 8.743 9297826 123.451 3.044 8.748 9853663 123.459 7.740 8.749 10259269 123.481 3.921 8.746 5906809 124.087 0.634 8.693 7327513 124.125 0.986 8.696 10733307 124.125 2.058 8.695 23129908 124.133 1.548 8.696 17401090 124.133 4.645 8.695 40013684 124.134 8.699 8.696 71975056 124.146 1.743 8.693 13685335 124.150 4.447 8.695 9121435 124.151 1.345 8.699 8783702 124.178 3.181 8.698 2685367 124.185 3.872 8.700 3938947 124.204 4.997 8.861 6715548 124.204 8.327 8.857 5490956 124.209 8.868 8.861 55207756 124.221 1.661 8.858 8511696 124.226 4.640 8.861 20507720 124.233 3.993 8.859 9842972 124.248 4.123 8.854 7267769 124.250 1.796 8.860 13167365 124.269 0.499 8.860 7338636 124.331 1.080 8.848 3575380 125.258 3.109 8.142 9164953 125.340 4.620 8.150 24769612 125.714 7.179 9.040 15860077 125.715 2.558 9.040 7015412 125.715 9.037 9.038 86360976 125.721 2.964 9.042 5887250 125.724 1.089 9.040 39204484 125.738 3.868 9.045 5461176 125.739 3.740 9.040 10721764 125.740 0.579 9.041 6489589 125.745 8.055 9.040 11491993 125.746 0.054 9.040 7510380 128.202 7.029 9.443 3310651 128.241 1.954 9.434 5574409 128.245 7.508 9.434 4064510 128.248 4.650 9.439 8166040 128.254 1.703 9.432 12509901 128.255 0.756 9.435 16678740 128.262 9.431 9.435 78268464 128.265 4.051 9.434 34394720 128.270 8.263 9.436 8182352 128.277 1.590 9.434 12672774 128.282 0.996 9.436 10125127 128.290 7.936 8.375 6794754 128.299 1.864 8.374 19684202 128.302 4.372 8.373 28262118 128.304 0.917 8.375 23558026 128.305 1.392 8.374 77611144 128.305 8.376 8.373 312371584 128.307 4.206 8.374 88878488 128.308 8.691 9.435 3446544 128.494 8.870 8.860 14772726 128.500 4.492 8.864 5886897 128.505 4.233 8.860 7658242 128.534 1.817 8.859 4973984 128.615 1.424 8.864 3146411 129.437 2.973 9.170 7602378 129.444 4.943 9.183 7058370 129.444 9.171 9.175 72337928 129.446 0.952 9.175 31851480 129.449 1.824 9.175 15294473 129.449 4.043 9.176 38895752 129.458 1.587 9.176 14374194 129.471 7.067 9.181 3510202 129.488 7.787 9.176 5398909 130.494 7.552 10.999 3766700 130.503 2.912 10.995 3752718 130.504 7.292 11.010 6374583 130.511 0.509 10.999 2462816 ; save_ save_Cnoesy_aliph_peak_list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY aliph' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H H stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 10.300 2.062 0.619 74733616 10.314 8.694 0.619 16241262 10.339 4.632 0.622 9872826 10.343 2.886 0.620 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3.957 47303980 63.774 2.048 4.178 7235206 63.791 1.081 4.219 46308680 63.826 8.870 4.219 38307516 63.858 7.547 4.224 14651063 63.930 1.912 3.965 30627952 63.963 1.185 3.966 20187340 63.978 7.095 3.967 34541624 64.643 4.360 4.335 85187656 64.643 1.118 4.343 5535256 64.658 8.580 4.334 15390288 64.666 8.679 4.334 17644008 64.669 4.090 4.334 61548508 64.677 4.358 4.081 78549456 64.682 8.575 4.080 20372032 64.688 1.231 3.858 24970948 64.691 7.828 4.331 3562778 64.710 7.738 3.857 8152611 64.716 2.444 3.860 7746316 64.717 1.982 3.859 24484948 64.727 1.127 4.106 10554706 64.734 8.300 4.339 6560211 64.734 0.961 3.860 52174360 64.744 6.758 3.860 15479996 64.755 7.289 4.110 16581359 64.757 8.325 4.104 13681134 64.770 1.698 4.111 12605865 64.774 1.888 4.111 12641610 64.776 8.912 4.112 14000392 64.778 0.926 4.113 42614144 64.778 2.335 3.835 5022112 64.800 0.616 4.116 27345224 65.438 0.866 4.410 10364821 65.453 8.169 4.410 6819568 65.454 2.030 4.414 14110320 65.465 3.525 4.406 12067639 65.473 1.135 4.411 26347048 65.486 8.632 4.412 9357259 65.488 3.186 4.409 9096527 65.490 2.718 4.415 18648174 65.659 7.196 4.439 3618734 65.695 3.367 4.568 6409450 65.715 8.099 4.561 6885952 65.734 1.620 4.563 31042060 65.738 2.012 4.560 27264882 65.742 2.587 4.563 42154448 65.751 4.101 4.561 9194813 65.777 0.985 4.559 7003002 65.893 4.998 4.356 6724612 65.936 3.989 4.357 21260704 65.956 2.860 4.012 5150792 65.958 9.351 4.353 5446054 65.977 4.963 3.996 7717722 65.979 4.796 4.361 11773922 65.991 4.354 3.990 23760214 66.012 1.731 4.015 5843045 66.017 8.892 4.336 4965452 66.024 7.612 4.026 18453496 66.032 4.310 4.014 23168404 66.052 1.400 4.025 40245956 66.052 1.615 4.029 7090869 66.054 0.198 3.206 13085374 66.056 1.302 4.024 44495544 66.064 2.342 3.201 9664284 66.073 9.379 3.985 3451747 66.101 1.829 3.204 6384298 66.102 0.592 3.202 11407103 66.127 8.028 4.032 7109178 66.146 0.901 3.202 15093101 66.148 6.979 3.213 8416058 66.150 7.687 3.203 18504900 66.159 0.060 3.205 28831934 66.176 1.581 3.197 11247864 66.191 1.219 3.203 8956246 66.208 7.925 3.206 5206638 66.484 8.303 3.696 8917483 66.494 2.066 3.694 33556168 66.508 0.981 3.694 69564696 66.510 1.126 3.696 69907264 66.511 8.693 3.697 24546818 66.525 1.554 3.699 18829860 66.547 8.905 3.698 19319492 66.622 2.335 3.909 28500672 66.635 1.573 3.910 6883620 66.636 2.043 3.909 16850552 66.644 0.976 3.909 20483664 66.659 7.040 3.913 8001780 66.661 0.740 3.909 13398857 66.663 1.925 3.912 14936603 66.673 1.699 3.138 10537616 66.678 0.749 3.132 31831282 66.703 0.336 3.129 20026192 66.714 1.386 3.131 16258163 66.716 4.753 3.131 12115929 66.716 8.256 3.918 5544096 66.721 8.252 3.131 19707416 66.724 4.436 3.130 9781136 67.694 0.787 4.293 8682411 67.702 1.290 4.284 47649992 67.702 1.073 4.287 9136593 67.703 8.018 4.285 20185028 67.709 1.614 4.282 18589408 67.710 7.626 4.283 20297194 67.720 4.046 4.282 16186871 67.800 3.833 4.276 5436328 68.084 7.938 4.437 6104030 68.124 8.306 4.422 6554095 68.171 1.319 4.431 9774583 68.380 4.425 3.722 6721196 68.444 3.704 4.421 5085697 68.470 1.320 3.720 17035352 68.495 8.311 3.722 9728552 68.783 8.889 4.176 3694030 68.873 0.915 4.164 26638962 68.886 1.075 4.165 41759240 68.900 4.232 4.163 42074192 68.903 3.706 4.160 5911644 68.905 7.547 4.165 19163482 ; save_ save_Cnoesy_arom_600.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY arom' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H H stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 115.055 10.998 7.544 114291 115.058 7.541 7.543 1203708 115.058 0.490 7.543 37786 115.079 1.127 7.544 182990 115.083 7.037 7.542 243635 117.563 1.303 6.676 288235 117.566 7.205 6.676 665151 117.573 1.375 6.677 283359 117.583 6.677 6.676 2890511 117.585 0.738 6.669 47999 117.587 0.308 6.679 67061 118.520 2.515 7.024 54822 118.566 1.173 7.035 173220 118.577 1.296 7.035 158569 118.584 0.965 7.034 171305 118.591 7.255 7.035 1310394 118.595 2.220 7.034 111640 118.604 6.871 7.362 91643 118.611 1.064 6.763 123170 118.668 1.694 6.779 41288 118.701 0.010 7.352 28868 118.717 2.550 6.781 60535 118.772 6.791 7.019 970378 118.795 2.224 6.785 114248 118.803 8.074 6.778 48793 118.862 0.466 7.372 44660 118.927 1.181 7.364 119069 118.927 3.831 7.362 33017 118.929 7.051 6.783 2695249 118.937 7.365 7.367 453405 118.938 1.871 7.371 52355 119.031 1.686 7.364 52412 119.099 2.588 7.351 31950 121.291 2.343 6.864 37184 121.356 0.464 6.865 31572 121.358 1.165 6.860 120290 121.361 1.877 6.856 107996 121.373 7.357 6.860 140643 121.377 7.836 6.852 42575 121.379 2.673 6.863 42319 124.044 3.188 7.036 48335 124.081 2.659 7.036 80691 124.093 7.541 7.042 190555 124.115 6.865 7.040 146688 124.139 7.817 7.043 27176 124.142 1.132 7.044 55988 124.144 7.381 7.053 52388 127.209 2.905 7.278 90134 127.234 0.457 7.276 154419 127.248 10.996 7.277 142936 127.259 1.765 7.276 36175 129.139 2.518 6.493 25178 129.230 6.813 6.480 157022 129.241 1.281 6.465 33177 130.241 1.571 6.956 69659 130.248 2.007 6.951 40589 130.294 0.036 6.953 52140 130.353 1.077 6.949 114850 130.441 0.563 6.954 74679 130.517 6.698 6.952 214869 130.836 0.707 7.259 80464 130.868 0.474 7.265 71636 130.978 1.587 7.260 78156 131.131 0.878 6.962 80669 131.208 0.860 6.812 49781 131.218 4.060 6.956 32896 131.233 6.500 6.968 55315 131.257 1.283 6.803 56557 131.269 6.481 6.807 89783 131.272 3.047 6.973 36008 131.349 3.619 6.970 29392 131.970 8.073 7.198 71040 131.972 2.836 7.196 166420 131.982 3.083 7.200 175025 131.990 4.122 7.264 83928 131.996 0.939 7.260 240694 132.036 2.167 7.263 61996 132.038 3.140 7.241 136714 132.087 8.183 7.251 87348 132.088 1.297 7.248 194048 132.196 3.584 7.207 62544 132.240 1.593 6.666 45388 132.245 0.317 7.210 96505 132.247 6.682 7.205 489100 132.250 8.856 7.209 67681 132.252 6.955 6.663 290653 132.259 4.163 6.657 37395 132.271 4.028 6.658 40884 132.306 0.464 6.660 145382 132.319 1.050 6.663 149965 132.353 2.014 6.665 41047 132.355 3.141 7.467 70084 132.359 2.836 6.655 42806 132.382 3.488 6.658 38685 132.410 7.465 7.464 847290 132.419 3.881 7.476 46948 132.426 1.033 7.465 117543 132.432 0.870 7.470 108840 132.433 7.915 7.476 63052 132.436 0.457 7.471 96440 132.440 2.727 7.472 51017 132.447 1.573 7.466 72611 132.469 1.404 7.469 71421 133.088 3.046 7.074 27137 133.101 4.446 7.056 13753 133.110 3.954 7.059 71752 133.131 2.555 7.062 89079 133.142 3.436 7.063 79792 133.143 2.246 7.063 99050 133.150 6.789 7.067 1527202 133.163 0.909 7.062 45902 ; save_ save_4d_d2o_noesy_600.list _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '4D HCCH NOESY' _Number_of_spectral_dimensions 4 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C 3 H H 4 H H 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 13.617 20.771 0.983 0.597 -136470 13.617 21.588 1.214 0.601 -187067 13.617 24.945 0.908 0.610 201252 13.617 23.570 0.502 0.605 69338 13.617 31.027 0.616 0.613 300511 13.617 19.065 1.400 4.117 184306 13.617 24.972 0.898 0.289 -695117 13.617 33.665 0.852 0.726 581509 13.617 17.505 0.903 0.296 -792898 13.617 31.897 0.709 0.725 33548 13.804 33.668 0.848 0.992 401946 13.810 15.282 4.238 4.063 -19158 13.861 23.377 0.983 0.716 100281 13.905 16.902 1.862 0.707 -51818 13.929 33.111 3.895 0.710 -59650 13.932 25.983 0.391 0.713 51993 13.938 25.442 3.082 0.291 21071 13.945 17.699 1.393 0.707 102605 13.945 16.768 1.581 0.711 80408 13.945 17.066 0.915 0.600 272442 13.956 28.798 0.764 0.713 58584 13.964 17.184 3.803 0.294 48320 13.967 13.955 0.604 0.602 1650562 13.978 30.344 1.683 0.604 38665 13.986 23.293 1.267 0.296 120527 13.989 18.496 0.875 0.599 63368 13.989 28.763 1.552 0.712 62460 13.989 23.357 4.117 0.604 49604 13.994 13.978 0.293 0.295 1417836 14.004 17.878 1.860 0.600 -57506 14.012 17.726 0.823 0.708 149138 14.033 25.207 3.891 0.710 23301 14.041 26.570 0.771 0.301 52864 14.046 17.226 1.710 0.298 -50510 14.057 18.667 3.881 0.599 64304 14.084 30.045 1.392 0.295 31652 14.117 28.842 0.223 6.675 138503 14.137 18.537 1.399 6.678 -106342 14.150 23.290 1.265 6.679 -91009 14.155 14.150 -0.316 6.677 830826 14.329 22.214 0.817 0.998 47120 14.341 22.035 3.747 0.981 47869 14.366 13.959 0.321 6.680 -23663 14.368 16.154 0.571 4.035 53713 14.373 18.242 1.983 0.989 -62874 14.381 23.360 3.858 0.996 41488 14.384 28.777 1.888 0.989 65200 14.397 22.311 0.598 0.988 93864 14.400 28.844 1.214 0.985 56965 14.418 16.808 1.583 4.035 71000 14.432 16.315 0.941 0.991 144323 14.451 25.883 0.362 0.986 62351 14.526 25.873 1.533 4.418 59857 14.599 14.575 4.572 4.039 177376 14.616 25.684 1.132 4.027 35875 14.672 30.180 2.267 4.442 65066 14.676 17.831 2.962 4.427 -63920 14.763 15.397 2.436 4.442 -92664 14.765 29.656 1.712 4.422 71630 14.781 14.777 4.443 4.446 3247143 14.805 21.364 3.007 4.444 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4.118 1.061 60496 15.559 29.583 1.639 1.062 57714 15.570 25.655 1.535 1.066 37524 15.583 33.261 1.828 1.065 32797 15.833 13.617 0.664 0.924 -19952 15.890 29.633 0.198 0.572 19637 15.928 29.703 0.886 0.588 32486 15.972 25.761 1.137 0.580 50500 16.002 22.423 1.298 0.586 95942 16.016 16.009 0.582 0.585 1095468 16.017 13.617 3.729 0.569 49043 16.024 17.086 0.041 0.585 169300 16.025 18.671 1.068 0.585 138360 16.035 14.511 4.014 0.583 47720 16.076 24.679 3.197 0.577 34154 16.360 23.329 3.852 0.930 113294 16.363 22.140 0.833 0.932 52957 16.366 14.389 0.998 0.930 170214 16.367 26.919 1.548 0.909 -20691 16.379 18.612 1.828 0.901 21666 16.382 17.626 0.897 0.898 -1589084 16.413 27.158 1.435 0.906 -20987 16.414 21.600 3.725 0.926 34829 16.433 28.821 1.887 0.930 40005 16.457 18.147 1.981 0.928 -128925 16.458 31.632 0.672 0.928 -70087 16.490 28.836 1.230 0.932 43873 16.533 16.569 0.927 0.928 3363972 16.728 14.493 4.030 1.588 102258 16.742 16.740 1.588 1.588 2623496 16.750 25.774 1.120 1.587 91988 16.773 19.226 3.611 1.589 49206 16.784 13.917 0.710 1.588 89923 16.798 22.214 0.840 1.586 88594 16.814 16.821 3.517 3.515 157666 16.878 23.916 0.854 3.510 63941 16.899 17.637 0.839 1.584 77692 17.000 25.753 1.177 0.051 31294 17.034 13.961 0.597 0.918 263108 17.037 17.730 4.073 0.923 43454 17.045 23.395 4.112 0.921 113206 17.053 33.024 4.907 0.927 -27303 17.077 16.668 1.561 0.049 -60195 17.085 18.661 3.889 0.921 47679 17.094 18.655 1.069 0.042 67237 17.096 17.096 0.043 0.046 1614674 17.101 16.014 0.582 0.047 151973 17.120 13.785 3.723 0.044 39843 17.122 24.678 3.193 0.048 66095 17.132 29.616 0.880 0.048 30840 17.317 30.801 3.512 0.963 -49170 17.319 19.160 3.770 0.963 43350 17.335 15.963 2.049 0.961 -165370 17.353 31.049 0.617 0.961 -277865 17.373 26.929 1.515 0.960 81348 17.381 25.336 1.497 0.962 73108 17.390 29.256 1.725 0.961 95941 17.402 15.051 4.431 0.959 61405 17.404 26.128 1.010 0.965 108563 17.404 32.395 1.870 0.962 69894 17.406 21.121 3.001 0.957 -90370 17.421 30.736 3.839 0.957 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