data_15750 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the folded 79 residue fragment of Lin0334 fromListeria innocua. Northeast Structural Genomics Consortium target LkR15. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Zhao Li . . 3 Jiang Mei . . 4 Foote Erica L. . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Michael C. . 8 Swapna G.V.T. . . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . 12 Kennedy Michael A. . stop_ _BMRB_accession_number 15750 _BMRB_flat_file_name bmr15750.str _Entry_type new _Submission_date 2008-05-02 _Accession_date 2008-05-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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' 589 '13C chemical shifts' 384 '15N chemical shifts' 88 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'Solution NMR structure of the folded 79 residue fragment of Lin0334 from Listeria innocua. Northeast Structural Genomics Consortium target LkR15.' _Citation_status 'in preparation' _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Zhao Li . . 3 Jiang Mei . . 4 Foote Erica L. . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Michael C. . 8 Swapna G.V.T. . . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . 12 Kennedy Michael A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10237 _Mol_thiol_state 'not present' loop_ _Biological_function 'unknown function' stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; AFFNEQKEKVTLYLKHNIPD FNTVTFTNEEFNPIGISIDG YINNDKNLSFTAGKDVKIFS SSEELDKMFQEPRKGYDEIL EHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 ALA 2 13 PHE 3 14 PHE 4 15 ASN 5 16 GLU 6 17 GLN 7 18 LYS 8 19 GLU 9 20 LYS 10 21 VAL 11 22 THR 12 23 LEU 13 24 TYR 14 25 LEU 15 26 LYS 16 27 HIS 17 28 ASN 18 29 ILE 19 30 PRO 20 31 ASP 21 32 PHE 22 33 ASN 23 34 THR 24 35 VAL 25 36 THR 26 37 PHE 27 38 THR 28 39 ASN 29 40 GLU 30 41 GLU 31 42 PHE 32 43 ASN 33 44 PRO 34 45 ILE 35 46 GLY 36 47 ILE 37 48 SER 38 49 ILE 39 50 ASP 40 51 GLY 41 52 TYR 42 53 ILE 43 54 ASN 44 55 ASN 45 56 ASP 46 57 LYS 47 58 ASN 48 59 LEU 49 60 SER 50 61 PHE 51 62 THR 52 63 ALA 53 64 GLY 54 65 LYS 55 66 ASP 56 67 VAL 57 68 LYS 58 69 ILE 59 70 PHE 60 71 SER 61 72 SER 62 73 SER 63 74 GLU 64 75 GLU 65 76 LEU 66 77 ASP 67 78 LYS 68 79 MET 69 80 PHE 70 81 GLN 71 82 GLU 72 83 PRO 73 84 ARG 74 85 LYS 75 86 GLY 76 87 TYR 77 88 ASP 78 89 GLU 79 90 ILE 80 91 LEU 81 92 GLU 82 93 HIS 83 94 HIS 84 95 HIS 85 96 HIS 86 97 HIS 87 98 HIS stop_ 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 SWS Q92EX4 Lin0334 . . . . . 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 'Listeria innocua' 1642 Bacteria . Listeria innocua Lin0334 'residues A12-I90' 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' . Escherichia coli 'BL21(DE3) pMGK' pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.94 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM '[U-5% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version linux9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ 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_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.19.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ 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_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 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_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_4D_CC_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC NOESY' _Sample_label $NC_sample_in_D2O save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $NC5_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions 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' 0.1 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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_chemical_shifts _Saveframe_category assigned_chemical_shifts 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 entity 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 13 2 PHE HA H 4.40 0.02 1 2 13 2 PHE HB2 H 2.91 0.02 2 3 13 2 PHE HB3 H 3.20 0.02 2 4 13 2 PHE HD1 H 6.96 0.02 3 5 13 2 PHE HD2 H 6.96 0.02 3 6 13 2 PHE HE1 H 7.06 0.02 3 7 13 2 PHE HE2 H 7.06 0.02 3 8 13 2 PHE HZ H 7.00 0.02 1 9 13 2 PHE C C 176.4 0.2 1 10 13 2 PHE CA C 60.7 0.2 1 11 13 2 PHE CB C 39.7 0.2 1 12 13 2 PHE CD1 C 132.0 0.02 3 13 13 2 PHE CD2 C 132.0 0.02 3 14 13 2 PHE CE1 C 131.3 0.02 3 15 13 2 PHE CE2 C 131.3 0.02 3 16 13 2 PHE CZ C 129.1 0.2 1 17 14 3 PHE H H 9.00 0.02 1 18 14 3 PHE HA H 4.00 0.02 1 19 14 3 PHE HB2 H 2.91 0.02 2 20 14 3 PHE HB3 H 2.98 0.02 2 21 14 3 PHE HD1 H 7.04 0.02 3 22 14 3 PHE HD2 H 7.04 0.02 3 23 14 3 PHE HE1 H 7.10 0.02 3 24 14 3 PHE HE2 H 7.10 0.02 3 25 14 3 PHE C C 177.4 0.2 1 26 14 3 PHE CA C 61.4 0.2 1 27 14 3 PHE CB C 38.4 0.2 1 28 14 3 PHE CD1 C 133.2 0.02 3 29 14 3 PHE CD2 C 133.2 0.02 3 30 14 3 PHE CE1 C 131.3 0.02 3 31 14 3 PHE CE2 C 131.3 0.02 3 32 14 3 PHE N N 118.7 0.2 1 33 15 4 ASN H H 8.00 0.02 1 34 15 4 ASN HA H 4.25 0.02 1 35 15 4 ASN HB2 H 2.82 0.02 2 36 15 4 ASN HB3 H 2.82 0.02 2 37 15 4 ASN HD21 H 7.78 0.02 1 38 15 4 ASN HD22 H 7.11 0.02 1 39 15 4 ASN C C 177.3 0.2 1 40 15 4 ASN CA C 56.4 0.2 1 41 15 4 ASN CB C 38.0 0.2 1 42 15 4 ASN CG C 176.3 0.2 1 43 15 4 ASN N N 118.3 0.2 1 44 15 4 ASN ND2 N 113.2 0.2 1 45 16 5 GLU H H 8.08 0.02 1 46 16 5 GLU HA H 3.97 0.02 1 47 16 5 GLU HB2 H 1.95 0.02 2 48 16 5 GLU HB3 H 2.13 0.02 2 49 16 5 GLU HG2 H 2.18 0.02 2 50 16 5 GLU HG3 H 2.34 0.02 2 51 16 5 GLU C C 179.6 0.2 1 52 16 5 GLU CA C 59.2 0.2 1 53 16 5 GLU CB C 29.4 0.2 1 54 16 5 GLU CG C 36.5 0.2 1 55 16 5 GLU N N 120.4 0.2 1 56 17 6 GLN H H 7.93 0.02 1 57 17 6 GLN HA H 3.56 0.02 1 58 17 6 GLN HB2 H 1.70 0.02 2 59 17 6 GLN HB3 H 2.05 0.02 2 60 17 6 GLN HE21 H 7.40 0.02 2 61 17 6 GLN HE22 H 7.40 0.02 2 62 17 6 GLN HG2 H 1.50 0.02 2 63 17 6 GLN HG3 H 1.87 0.02 2 64 17 6 GLN CA C 58.6 0.2 1 65 17 6 GLN CB C 28.1 0.2 1 66 17 6 GLN CD C 178.5 0.2 1 67 17 6 GLN CG C 33.7 0.2 1 68 17 6 GLN N N 117.9 0.2 1 69 17 6 GLN NE2 N 115.3 0.2 1 70 18 7 LYS H H 8.12 0.02 1 71 18 7 LYS HA H 3.35 0.02 1 72 18 7 LYS HB2 H 1.25 0.02 2 73 18 7 LYS HB3 H 1.53 0.02 2 74 18 7 LYS HD2 H 1.17 0.02 2 75 18 7 LYS HD3 H 1.17 0.02 2 76 18 7 LYS HE2 H 2.28 0.02 2 77 18 7 LYS HE3 H 2.52 0.02 2 78 18 7 LYS HG2 H 1.03 0.02 2 79 18 7 LYS HG3 H -0.22 0.02 2 80 18 7 LYS C C 179.9 0.2 1 81 18 7 LYS CA C 60.6 0.2 1 82 18 7 LYS CB C 32.0 0.2 1 83 18 7 LYS CD C 29.7 0.2 1 84 18 7 LYS CE C 41.9 0.2 1 85 18 7 LYS CG C 26.5 0.2 1 86 18 7 LYS N N 118.8 0.2 1 87 19 8 GLU H H 7.74 0.02 1 88 19 8 GLU HA H 4.04 0.02 1 89 19 8 GLU HB2 H 2.11 0.02 2 90 19 8 GLU HB3 H 2.14 0.02 2 91 19 8 GLU HG2 H 2.27 0.02 2 92 19 8 GLU HG3 H 2.40 0.02 2 93 19 8 GLU C C 179.0 0.2 1 94 19 8 GLU CA C 59.8 0.2 1 95 19 8 GLU CB C 29.1 0.2 1 96 19 8 GLU CG C 36.0 0.2 1 97 19 8 GLU N N 121.3 0.2 1 98 20 9 LYS H H 7.50 0.02 1 99 20 9 LYS HA H 3.95 0.02 1 100 20 9 LYS HB2 H 0.79 0.02 2 101 20 9 LYS HB3 H 1.66 0.02 2 102 20 9 LYS HD2 H 0.83 0.02 2 103 20 9 LYS HD3 H 1.24 0.02 2 104 20 9 LYS HE2 H 2.63 0.02 2 105 20 9 LYS HE3 H 2.67 0.02 2 106 20 9 LYS HG2 H 0.91 0.02 2 107 20 9 LYS HG3 H 1.61 0.02 2 108 20 9 LYS C C 178.1 0.2 1 109 20 9 LYS CA C 60.5 0.2 1 110 20 9 LYS CB C 32.2 0.2 1 111 20 9 LYS CD C 30.3 0.2 1 112 20 9 LYS CE C 42.0 0.2 1 113 20 9 LYS CG C 25.4 0.2 1 114 20 9 LYS N N 120.1 0.2 1 115 21 10 VAL H H 8.03 0.02 1 116 21 10 VAL HA H 3.41 0.02 1 117 21 10 VAL HB H 2.26 0.02 1 118 21 10 VAL HG1 H 1.00 0.02 1 119 21 10 VAL HG2 H 1.07 0.02 1 120 21 10 VAL C C 177.4 0.2 1 121 21 10 VAL CA C 66.6 0.2 1 122 21 10 VAL CB C 31.8 0.2 1 123 21 10 VAL CG1 C 22.6 0.02 1 124 21 10 VAL CG2 C 24.6 0.02 1 125 21 10 VAL N N 117.3 0.2 1 126 22 11 THR H H 8.23 0.02 1 127 22 11 THR HA H 3.58 0.02 1 128 22 11 THR HB H 4.36 0.02 1 129 22 11 THR HG1 H 5.18 0.02 1 130 22 11 THR HG2 H 1.25 0.02 1 131 22 11 THR C C 174.7 0.2 1 132 22 11 THR CA C 68.7 0.2 1 133 22 11 THR CB C 68.5 0.2 1 134 22 11 THR CG2 C 20.9 0.2 1 135 22 11 THR N N 115.7 0.2 1 136 23 12 LEU H H 7.78 0.02 1 137 23 12 LEU HA H 3.93 0.02 1 138 23 12 LEU HB2 H 1.84 0.02 2 139 23 12 LEU HB3 H 1.84 0.02 2 140 23 12 LEU HD1 H 0.88 0.02 1 141 23 12 LEU HD2 H 0.79 0.02 1 142 23 12 LEU HG H 1.65 0.02 1 143 23 12 LEU C C 178.4 0.2 1 144 23 12 LEU CA C 58.5 0.2 1 145 23 12 LEU CB C 42.3 0.2 1 146 23 12 LEU CD1 C 24.6 0.02 1 147 23 12 LEU CD2 C 25.0 0.02 1 148 23 12 LEU CG C 27.0 0.2 1 149 23 12 LEU N N 121.4 0.2 1 150 24 13 TYR H H 7.97 0.02 1 151 24 13 TYR HA H 3.91 0.02 1 152 24 13 TYR HB2 H 2.88 0.02 2 153 24 13 TYR HB3 H 3.31 0.02 2 154 24 13 TYR HD1 H 6.54 0.02 3 155 24 13 TYR HD2 H 6.54 0.02 3 156 24 13 TYR HE1 H 6.74 0.02 3 157 24 13 TYR HE2 H 6.74 0.02 3 158 24 13 TYR C C 177.4 0.2 1 159 24 13 TYR CA C 61.7 0.2 1 160 24 13 TYR CB C 39.4 0.2 1 161 24 13 TYR CD1 C 132.2 0.02 3 162 24 13 TYR CD2 C 132.2 0.02 3 163 24 13 TYR CE1 C 118.1 0.02 3 164 24 13 TYR CE2 C 118.1 0.02 3 165 24 13 TYR N N 119.1 0.2 1 166 25 14 LEU H H 8.23 0.02 1 167 25 14 LEU HA H 3.40 0.02 1 168 25 14 LEU HB2 H 0.70 0.02 2 169 25 14 LEU HB3 H 1.39 0.02 2 170 25 14 LEU HD1 H 0.43 0.02 1 171 25 14 LEU HD2 H 0.54 0.02 1 172 25 14 LEU HG H 1.83 0.02 1 173 25 14 LEU C C 177.2 0.2 1 174 25 14 LEU CA C 57.6 0.2 1 175 25 14 LEU CB C 42.2 0.2 1 176 25 14 LEU CD1 C 27.3 0.02 1 177 25 14 LEU CD2 C 22.7 0.02 1 178 25 14 LEU CG C 26.0 0.2 1 179 25 14 LEU N N 119.6 0.2 1 180 26 15 LYS H H 8.01 0.02 1 181 26 15 LYS HA H 3.23 0.02 1 182 26 15 LYS HB2 H 1.33 0.02 2 183 26 15 LYS HB3 H 1.43 0.02 2 184 26 15 LYS HD2 H 1.47 0.02 2 185 26 15 LYS HD3 H 1.52 0.02 2 186 26 15 LYS HE2 H 2.80 0.02 2 187 26 15 LYS HE3 H 2.89 0.02 2 188 26 15 LYS HG2 H 0.99 0.02 2 189 26 15 LYS HG3 H 1.09 0.02 2 190 26 15 LYS C C 178.8 0.2 1 191 26 15 LYS CA C 59.0 0.2 1 192 26 15 LYS CB C 32.6 0.2 1 193 26 15 LYS CD C 29.7 0.2 1 194 26 15 LYS CE C 42.1 0.2 1 195 26 15 LYS CG C 24.9 0.2 1 196 26 15 LYS N N 117.0 0.2 1 197 27 16 HIS H H 7.89 0.02 1 198 27 16 HIS HA H 4.03 0.02 1 199 27 16 HIS HB2 H 2.81 0.02 2 200 27 16 HIS HB3 H 2.88 0.02 2 201 27 16 HIS HD2 H 6.76 0.02 1 202 27 16 HIS HE1 H 7.54 0.02 1 203 27 16 HIS C C 175.9 0.2 1 204 27 16 HIS CA C 59.0 0.2 1 205 27 16 HIS CB C 30.9 0.2 1 206 27 16 HIS CD2 C 120.9 0.2 1 207 27 16 HIS CE1 C 138.1 0.2 1 208 27 16 HIS N N 113.2 0.2 1 209 28 17 ASN H H 6.95 0.02 1 210 28 17 ASN HA H 4.90 0.02 1 211 28 17 ASN HB2 H 2.19 0.02 2 212 28 17 ASN HB3 H 2.76 0.02 2 213 28 17 ASN HD21 H 8.06 0.02 2 214 28 17 ASN HD22 H 6.15 0.02 2 215 28 17 ASN C C 172.9 0.2 1 216 28 17 ASN CA C 54.1 0.2 1 217 28 17 ASN CB C 42.5 0.2 1 218 28 17 ASN CG C 177.3 0.2 1 219 28 17 ASN N N 112.2 0.2 1 220 28 17 ASN ND2 N 118.3 0.2 1 221 29 18 ILE H H 7.31 0.02 1 222 29 18 ILE HA H 4.56 0.02 1 223 29 18 ILE HB H 1.86 0.02 1 224 29 18 ILE HD1 H 0.25 0.02 1 225 29 18 ILE HG12 H 0.62 0.02 2 226 29 18 ILE HG13 H -0.25 0.02 2 227 29 18 ILE HG2 H 0.57 0.02 1 228 29 18 ILE CA C 58.0 0.2 1 229 29 18 ILE CB C 38.0 0.2 1 230 29 18 ILE CD1 C 15.6 0.2 1 231 29 18 ILE CG1 C 26.5 0.2 1 232 29 18 ILE CG2 C 16.9 0.2 1 233 29 18 ILE N N 119.3 0.2 1 234 30 19 PRO HA H 4.17 0.02 1 235 30 19 PRO HB2 H 1.87 0.02 2 236 30 19 PRO HB3 H 2.30 0.02 2 237 30 19 PRO HD2 H 3.70 0.02 2 238 30 19 PRO HD3 H 4.04 0.02 2 239 30 19 PRO HG2 H 1.87 0.02 2 240 30 19 PRO HG3 H 2.08 0.02 2 241 30 19 PRO C C 178.0 0.2 1 242 30 19 PRO CA C 65.7 0.2 1 243 30 19 PRO CB C 32.1 0.2 1 244 30 19 PRO CD C 50.7 0.2 1 245 30 19 PRO CG C 27.2 0.2 1 246 31 20 ASP H H 8.47 0.02 1 247 31 20 ASP HA H 4.79 0.02 1 248 31 20 ASP HB2 H 2.33 0.02 2 249 31 20 ASP HB3 H 2.78 0.02 2 250 31 20 ASP C C 175.6 0.2 1 251 31 20 ASP CA C 53.8 0.2 1 252 31 20 ASP CB C 39.6 0.2 1 253 31 20 ASP N N 113.7 0.2 1 254 32 21 PHE H H 7.89 0.02 1 255 32 21 PHE HA H 3.81 0.02 1 256 32 21 PHE HB2 H 3.05 0.02 2 257 32 21 PHE HB3 H 3.05 0.02 2 258 32 21 PHE HD1 H 6.86 0.02 3 259 32 21 PHE HD2 H 6.86 0.02 3 260 32 21 PHE HE1 H 7.08 0.02 3 261 32 21 PHE HE2 H 7.08 0.02 3 262 32 21 PHE HZ H 7.03 0.02 1 263 32 21 PHE C C 174.2 0.2 1 264 32 21 PHE CA C 61.1 0.2 1 265 32 21 PHE CB C 39.9 0.2 1 266 32 21 PHE CD1 C 130.9 0.02 3 267 32 21 PHE CD2 C 130.9 0.02 3 268 32 21 PHE CE1 C 131.9 0.02 3 269 32 21 PHE CE2 C 131.9 0.02 3 270 32 21 PHE CZ C 128.3 0.2 1 271 32 21 PHE N N 122.2 0.2 1 272 33 22 ASN H H 9.38 0.02 1 273 33 22 ASN HA H 4.68 0.02 1 274 33 22 ASN HB2 H 2.47 0.02 2 275 33 22 ASN HB3 H 2.47 0.02 2 276 33 22 ASN HD21 H 7.49 0.02 1 277 33 22 ASN HD22 H 6.81 0.02 1 278 33 22 ASN C C 173.6 0.2 1 279 33 22 ASN CA C 54.6 0.2 1 280 33 22 ASN CB C 41.7 0.2 1 281 33 22 ASN CG C 176.0 0.2 1 282 33 22 ASN N N 126.6 0.2 1 283 33 22 ASN ND2 N 113.9 0.2 1 284 34 23 THR H H 7.01 0.02 1 285 34 23 THR HA H 4.28 0.02 1 286 34 23 THR HB H 3.98 0.02 1 287 34 23 THR HG2 H 0.96 0.02 1 288 34 23 THR C C 171.1 0.2 1 289 34 23 THR CA C 60.3 0.2 1 290 34 23 THR CB C 71.1 0.2 1 291 34 23 THR CG2 C 20.0 0.2 1 292 34 23 THR N N 109.6 0.2 1 293 35 24 VAL H H 8.29 0.02 1 294 35 24 VAL HA H 4.85 0.02 1 295 35 24 VAL HB H 2.09 0.02 1 296 35 24 VAL HG1 H 1.04 0.02 2 297 35 24 VAL HG2 H 0.35 0.02 2 298 35 24 VAL C C 171.4 0.2 1 299 35 24 VAL CA C 59.3 0.2 1 300 35 24 VAL CB C 35.5 0.2 1 301 35 24 VAL CG1 C 19.3 0.02 2 302 35 24 VAL CG2 C 22.1 0.02 2 303 35 24 VAL N N 119.5 0.2 1 304 36 25 THR H H 8.20 0.02 1 305 36 25 THR HA H 4.15 0.02 1 306 36 25 THR HB H 2.27 0.02 1 307 36 25 THR HG2 H 0.89 0.02 1 308 36 25 THR C C 171.9 0.2 1 309 36 25 THR CA C 61.1 0.2 1 310 36 25 THR CB C 70.9 0.2 1 311 36 25 THR CG2 C 21.5 0.2 1 312 36 25 THR N N 125.2 0.2 1 313 37 26 PHE H H 8.90 0.02 1 314 37 26 PHE HA H 5.14 0.02 1 315 37 26 PHE HB2 H 2.89 0.02 2 316 37 26 PHE HB3 H 3.27 0.02 2 317 37 26 PHE HD1 H 7.39 0.02 3 318 37 26 PHE HD2 H 7.39 0.02 3 319 37 26 PHE HE1 H 7.28 0.02 3 320 37 26 PHE HE2 H 7.28 0.02 3 321 37 26 PHE HZ H 6.70 0.02 1 322 37 26 PHE C C 176.9 0.2 1 323 37 26 PHE CA C 58.1 0.2 1 324 37 26 PHE CB C 39.9 0.2 1 325 37 26 PHE CD1 C 132.5 0.02 3 326 37 26 PHE CD2 C 132.5 0.02 3 327 37 26 PHE CE1 C 131.2 0.02 3 328 37 26 PHE CE2 C 131.2 0.02 3 329 37 26 PHE CZ C 128.3 0.2 1 330 37 26 PHE N N 124.5 0.2 1 331 38 27 THR H H 9.09 0.02 1 332 38 27 THR HA H 4.43 0.02 1 333 38 27 THR HB H 4.34 0.02 1 334 38 27 THR HG2 H 1.18 0.02 1 335 38 27 THR C C 174.8 0.2 1 336 38 27 THR CA C 61.6 0.2 1 337 38 27 THR CB C 69.4 0.2 1 338 38 27 THR CG2 C 22.9 0.2 1 339 38 27 THR N N 114.0 0.2 1 340 39 28 ASN H H 7.88 0.02 1 341 39 28 ASN HA H 4.78 0.02 1 342 39 28 ASN HB2 H 2.75 0.02 2 343 39 28 ASN HB3 H 2.81 0.02 2 344 39 28 ASN HD21 H 7.64 0.02 1 345 39 28 ASN HD22 H 7.10 0.02 1 346 39 28 ASN C C 173.7 0.2 1 347 39 28 ASN CA C 54.1 0.2 1 348 39 28 ASN CB C 40.8 0.2 1 349 39 28 ASN CG C 176.8 0.2 1 350 39 28 ASN N N 118.9 0.2 1 351 39 28 ASN ND2 N 114.2 0.2 1 352 40 29 GLU H H 8.15 0.02 1 353 40 29 GLU HA H 4.56 0.02 1 354 40 29 GLU HB2 H 1.33 0.02 2 355 40 29 GLU HB3 H 1.53 0.02 2 356 40 29 GLU HG2 H 1.80 0.02 2 357 40 29 GLU HG3 H 1.91 0.02 2 358 40 29 GLU C C 174.8 0.2 1 359 40 29 GLU CA C 55.6 0.2 1 360 40 29 GLU CB C 30.5 0.2 1 361 40 29 GLU CG C 35.2 0.2 1 362 40 29 GLU N N 121.7 0.2 1 363 41 30 GLU H H 8.41 0.02 1 364 41 30 GLU HA H 4.41 0.02 1 365 41 30 GLU HB2 H 1.85 0.02 2 366 41 30 GLU HB3 H 1.97 0.02 2 367 41 30 GLU HG2 H 2.05 0.02 2 368 41 30 GLU HG3 H 2.05 0.02 2 369 41 30 GLU C C 175.1 0.2 1 370 41 30 GLU CA C 55.4 0.2 1 371 41 30 GLU CB C 32.2 0.2 1 372 41 30 GLU CG C 35.7 0.2 1 373 41 30 GLU N N 120.5 0.2 1 374 42 31 PHE H H 8.57 0.02 1 375 42 31 PHE HA H 4.82 0.02 1 376 42 31 PHE HB2 H 2.93 0.02 2 377 42 31 PHE HB3 H 3.12 0.02 2 378 42 31 PHE HD1 H 7.25 0.02 3 379 42 31 PHE HD2 H 7.25 0.02 3 380 42 31 PHE HE1 H 7.03 0.02 3 381 42 31 PHE HE2 H 7.03 0.02 3 382 42 31 PHE HZ H 7.19 0.02 1 383 42 31 PHE C C 174.8 0.2 1 384 42 31 PHE CA C 57.8 0.2 1 385 42 31 PHE CB C 40.2 0.2 1 386 42 31 PHE CD1 C 132.0 0.02 3 387 42 31 PHE CD2 C 132.0 0.02 3 388 42 31 PHE CE1 C 129.8 0.02 3 389 42 31 PHE CE2 C 129.8 0.02 3 390 42 31 PHE CZ C 131.4 0.2 1 391 42 31 PHE N N 120.7 0.2 1 392 43 32 ASN H H 8.35 0.02 1 393 43 32 ASN HA H 4.95 0.02 1 394 43 32 ASN HB2 H 2.83 0.02 2 395 43 32 ASN HB3 H 2.83 0.02 2 396 43 32 ASN HD21 H 7.65 0.02 1 397 43 32 ASN HD22 H 6.78 0.02 1 398 43 32 ASN CA C 51.6 0.2 1 399 43 32 ASN CB C 39.3 0.2 1 400 43 32 ASN CG C 176.5 0.2 1 401 43 32 ASN N N 122.0 0.2 1 402 43 32 ASN ND2 N 113.5 0.2 1 403 44 33 PRO HA H 4.26 0.02 1 404 44 33 PRO HB2 H 1.84 0.02 2 405 44 33 PRO HB3 H 2.33 0.02 2 406 44 33 PRO HD2 H 3.69 0.02 2 407 44 33 PRO HD3 H 3.75 0.02 2 408 44 33 PRO HG2 H 1.94 0.02 2 409 44 33 PRO HG3 H 2.04 0.02 2 410 44 33 PRO C C 177.4 0.2 1 411 44 33 PRO CA C 65.3 0.2 1 412 44 33 PRO CB C 32.2 0.2 1 413 44 33 PRO CD C 50.9 0.2 1 414 44 33 PRO CG C 27.8 0.2 1 415 45 34 ILE H H 7.84 0.02 1 416 45 34 ILE HA H 4.24 0.02 1 417 45 34 ILE HB H 1.95 0.02 1 418 45 34 ILE HD1 H 0.80 0.02 1 419 45 34 ILE HG12 H 1.10 0.02 2 420 45 34 ILE HG13 H 1.35 0.02 2 421 45 34 ILE HG2 H 0.85 0.02 1 422 45 34 ILE C C 176.4 0.2 1 423 45 34 ILE CA C 61.0 0.2 1 424 45 34 ILE CB C 38.6 0.2 1 425 45 34 ILE CD1 C 13.1 0.2 1 426 45 34 ILE CG1 C 27.3 0.2 1 427 45 34 ILE CG2 C 17.7 0.2 1 428 45 34 ILE N N 113.7 0.2 1 429 46 35 GLY H H 7.86 0.02 1 430 46 35 GLY HA2 H 3.87 0.02 2 431 46 35 GLY HA3 H 4.13 0.02 2 432 46 35 GLY C C 172.7 0.2 1 433 46 35 GLY CA C 45.9 0.2 1 434 46 35 GLY N N 111.9 0.2 1 435 47 36 ILE H H 8.18 0.02 1 436 47 36 ILE HA H 4.72 0.02 1 437 47 36 ILE HB H 1.91 0.02 1 438 47 36 ILE HD1 H 0.72 0.02 1 439 47 36 ILE HG12 H 0.98 0.02 2 440 47 36 ILE HG13 H 1.37 0.02 2 441 47 36 ILE HG2 H 0.84 0.02 1 442 47 36 ILE C C 174.9 0.2 1 443 47 36 ILE CA C 60.5 0.2 1 444 47 36 ILE CB C 40.8 0.2 1 445 47 36 ILE CD1 C 14.4 0.2 1 446 47 36 ILE CG1 C 26.9 0.2 1 447 47 36 ILE CG2 C 18.3 0.2 1 448 47 36 ILE N N 118.3 0.2 1 449 48 37 SER H H 8.43 0.02 1 450 48 37 SER HA H 4.99 0.02 1 451 48 37 SER HB2 H 3.55 0.02 2 452 48 37 SER HB3 H 3.65 0.02 2 453 48 37 SER C C 172.9 0.2 1 454 48 37 SER CA C 57.8 0.2 1 455 48 37 SER CB C 65.6 0.2 1 456 48 37 SER N N 116.7 0.2 1 457 49 38 ILE H H 9.15 0.02 1 458 49 38 ILE HA H 4.72 0.02 1 459 49 38 ILE HB H 1.87 0.02 1 460 49 38 ILE HD1 H 0.67 0.02 1 461 49 38 ILE HG12 H 1.06 0.02 2 462 49 38 ILE HG13 H 1.54 0.02 2 463 49 38 ILE HG2 H 1.03 0.02 1 464 49 38 ILE C C 173.9 0.2 1 465 49 38 ILE CA C 60.6 0.2 1 466 49 38 ILE CB C 41.0 0.2 1 467 49 38 ILE CD1 C 14.4 0.2 1 468 49 38 ILE CG1 C 27.8 0.2 1 469 49 38 ILE CG2 C 19.4 0.2 1 470 49 38 ILE N N 124.3 0.2 1 471 50 39 ASP H H 8.70 0.02 1 472 50 39 ASP HA H 5.54 0.02 1 473 50 39 ASP HB2 H 2.49 0.02 2 474 50 39 ASP HB3 H 2.62 0.02 2 475 50 39 ASP C C 176.2 0.2 1 476 50 39 ASP CA C 52.3 0.2 1 477 50 39 ASP CB C 44.3 0.2 1 478 50 39 ASP N N 126.6 0.2 1 479 51 40 GLY H H 7.10 0.02 1 480 51 40 GLY HA2 H 3.78 0.02 2 481 51 40 GLY HA3 H 4.07 0.02 2 482 51 40 GLY C C 170.1 0.2 1 483 51 40 GLY CA C 47.2 0.2 1 484 51 40 GLY N N 106.4 0.2 1 485 52 41 TYR H H 8.39 0.02 1 486 52 41 TYR HA H 5.53 0.02 1 487 52 41 TYR HB2 H 2.61 0.02 2 488 52 41 TYR HB3 H 3.01 0.02 2 489 52 41 TYR HD1 H 6.60 0.02 3 490 52 41 TYR HD2 H 6.60 0.02 3 491 52 41 TYR HE1 H 6.38 0.02 3 492 52 41 TYR HE2 H 6.38 0.02 3 493 52 41 TYR C C 175.2 0.2 1 494 52 41 TYR CA C 56.0 0.2 1 495 52 41 TYR CB C 39.2 0.2 1 496 52 41 TYR CD1 C 134.3 0.02 3 497 52 41 TYR CD2 C 134.3 0.02 3 498 52 41 TYR CE1 C 117.1 0.02 3 499 52 41 TYR CE2 C 117.1 0.02 3 500 52 41 TYR N N 113.9 0.2 1 501 53 42 ILE H H 8.42 0.02 1 502 53 42 ILE HA H 5.45 0.02 1 503 53 42 ILE HB H 2.40 0.02 1 504 53 42 ILE HD1 H 0.95 0.02 1 505 53 42 ILE HG12 H 1.36 0.02 2 506 53 42 ILE HG13 H 1.48 0.02 2 507 53 42 ILE HG2 H 1.20 0.02 1 508 53 42 ILE C C 174.5 0.2 1 509 53 42 ILE CA C 59.3 0.2 1 510 53 42 ILE CB C 40.7 0.2 1 511 53 42 ILE CD1 C 15.7 0.2 1 512 53 42 ILE CG1 C 27.3 0.2 1 513 53 42 ILE CG2 C 19.5 0.2 1 514 53 42 ILE N N 113.2 0.2 1 515 54 43 ASN H H 8.76 0.02 1 516 54 43 ASN HA H 4.12 0.02 1 517 54 43 ASN HB2 H 2.74 0.02 2 518 54 43 ASN HB3 H 3.17 0.02 2 519 54 43 ASN HD21 H 7.90 0.02 1 520 54 43 ASN HD22 H 7.04 0.02 1 521 54 43 ASN C C 173.9 0.2 1 522 54 43 ASN CA C 53.3 0.2 1 523 54 43 ASN CB C 35.5 0.2 1 524 54 43 ASN CG C 178.0 0.2 1 525 54 43 ASN N N 116.7 0.2 1 526 54 43 ASN ND2 N 108.5 0.2 1 527 55 44 ASN H H 9.27 0.02 1 528 55 44 ASN HA H 4.26 0.02 1 529 55 44 ASN HB2 H 2.76 0.02 2 530 55 44 ASN HB3 H 3.08 0.02 2 531 55 44 ASN HD21 H 7.58 0.02 1 532 55 44 ASN HD22 H 6.84 0.02 1 533 55 44 ASN C C 173.6 0.2 1 534 55 44 ASN CA C 54.8 0.2 1 535 55 44 ASN CB C 38.1 0.2 1 536 55 44 ASN CG C 178.6 0.2 1 537 55 44 ASN N N 110.3 0.2 1 538 55 44 ASN ND2 N 113.7 0.2 1 539 56 45 ASP H H 8.10 0.02 1 540 56 45 ASP HA H 4.76 0.02 1 541 56 45 ASP HB2 H 2.27 0.02 2 542 56 45 ASP HB3 H 3.08 0.02 2 543 56 45 ASP C C 175.9 0.2 1 544 56 45 ASP CA C 52.6 0.2 1 545 56 45 ASP CB C 42.0 0.2 1 546 56 45 ASP N N 119.5 0.2 1 547 57 46 LYS H H 8.26 0.02 1 548 57 46 LYS HA H 2.76 0.02 1 549 57 46 LYS HB2 H 1.29 0.02 2 550 57 46 LYS HB3 H 1.29 0.02 2 551 57 46 LYS HD2 H 1.32 0.02 2 552 57 46 LYS HD3 H 1.32 0.02 2 553 57 46 LYS HE2 H 2.76 0.02 2 554 57 46 LYS HE3 H 2.76 0.02 2 555 57 46 LYS HG2 H 0.30 0.02 2 556 57 46 LYS HG3 H 0.83 0.02 2 557 57 46 LYS C C 177.1 0.2 1 558 57 46 LYS CA C 58.4 0.2 1 559 57 46 LYS CB C 31.7 0.2 1 560 57 46 LYS CD C 29.2 0.2 1 561 57 46 LYS CE C 42.0 0.2 1 562 57 46 LYS CG C 25.1 0.2 1 563 57 46 LYS N N 124.1 0.2 1 564 58 47 ASN H H 8.61 0.02 1 565 58 47 ASN HA H 4.62 0.02 1 566 58 47 ASN HB2 H 2.70 0.02 2 567 58 47 ASN HB3 H 2.83 0.02 2 568 58 47 ASN HD21 H 8.16 0.02 2 569 58 47 ASN HD22 H 6.90 0.02 1 570 58 47 ASN C C 177.0 0.2 1 571 58 47 ASN CA C 54.4 0.2 1 572 58 47 ASN CB C 38.5 0.2 1 573 58 47 ASN CG C 177.1 0.2 1 574 58 47 ASN N N 114.8 0.2 1 575 58 47 ASN ND2 N 115.6 0.2 1 576 59 48 LEU H H 8.47 0.02 1 577 59 48 LEU HA H 4.47 0.02 1 578 59 48 LEU HB2 H 1.41 0.02 2 579 59 48 LEU HB3 H 2.80 0.02 2 580 59 48 LEU HD1 H 1.04 0.02 1 581 59 48 LEU HD2 H 0.67 0.02 1 582 59 48 LEU HG H 1.52 0.02 1 583 59 48 LEU C C 175.3 0.2 1 584 59 48 LEU CA C 52.8 0.2 1 585 59 48 LEU CB C 39.1 0.2 1 586 59 48 LEU CD1 C 25.8 0.02 1 587 59 48 LEU CD2 C 22.6 0.02 1 588 59 48 LEU CG C 26.3 0.2 1 589 59 48 LEU N N 125.8 0.2 1 590 60 49 SER H H 7.27 0.02 1 591 60 49 SER HA H 5.23 0.02 1 592 60 49 SER HB2 H 3.84 0.02 2 593 60 49 SER HB3 H 4.17 0.02 2 594 60 49 SER C C 173.2 0.2 1 595 60 49 SER CA C 56.9 0.2 1 596 60 49 SER CB C 66.5 0.2 1 597 60 49 SER N N 112.4 0.2 1 598 61 50 PHE H H 8.26 0.02 1 599 61 50 PHE HA H 5.49 0.02 1 600 61 50 PHE HB2 H 2.67 0.02 2 601 61 50 PHE HB3 H 2.84 0.02 2 602 61 50 PHE HD1 H 6.90 0.02 3 603 61 50 PHE HD2 H 6.90 0.02 3 604 61 50 PHE HE1 H 6.89 0.02 3 605 61 50 PHE HE2 H 6.89 0.02 3 606 61 50 PHE HZ H 7.08 0.02 1 607 61 50 PHE C C 174.5 0.2 1 608 61 50 PHE CA C 56.3 0.2 1 609 61 50 PHE CB C 44.6 0.2 1 610 61 50 PHE CD1 C 132.6 0.02 3 611 61 50 PHE CD2 C 132.6 0.02 3 612 61 50 PHE CE1 C 130.4 0.02 3 613 61 50 PHE CE2 C 130.4 0.02 3 614 61 50 PHE CZ C 130.7 0.2 1 615 61 50 PHE N N 114.2 0.2 1 616 62 51 THR H H 8.52 0.02 1 617 62 51 THR HA H 5.14 0.02 1 618 62 51 THR HB H 3.63 0.02 1 619 62 51 THR HG2 H 1.09 0.02 1 620 62 51 THR C C 172.6 0.2 1 621 62 51 THR CA C 62.0 0.2 1 622 62 51 THR CB C 72.0 0.2 1 623 62 51 THR CG2 C 21.2 0.2 1 624 62 51 THR N N 116.0 0.2 1 625 63 52 ALA H H 9.87 0.02 1 626 63 52 ALA HA H 5.18 0.02 1 627 63 52 ALA HB H 1.67 0.02 1 628 63 52 ALA C C 176.3 0.2 1 629 63 52 ALA CA C 50.3 0.2 1 630 63 52 ALA CB C 24.0 0.2 1 631 63 52 ALA N N 130.4 0.2 1 632 64 53 GLY H H 8.34 0.02 1 633 64 53 GLY HA2 H 3.63 0.02 2 634 64 53 GLY HA3 H 4.83 0.02 2 635 64 53 GLY C C 173.2 0.2 1 636 64 53 GLY CA C 43.2 0.2 1 637 64 53 GLY N N 107.1 0.2 1 638 65 54 LYS H H 8.43 0.02 1 639 65 54 LYS HA H 3.75 0.02 1 640 65 54 LYS HB2 H 1.69 0.02 2 641 65 54 LYS HB3 H 1.80 0.02 2 642 65 54 LYS HD2 H 1.66 0.02 2 643 65 54 LYS HD3 H 1.75 0.02 2 644 65 54 LYS HE2 H 2.97 0.02 2 645 65 54 LYS HE3 H 2.97 0.02 2 646 65 54 LYS HG2 H 1.22 0.02 2 647 65 54 LYS HG3 H 1.30 0.02 2 648 65 54 LYS CA C 58.3 0.2 1 649 65 54 LYS CB C 32.6 0.2 1 650 65 54 LYS CD C 29.6 0.2 1 651 65 54 LYS CE C 42.1 0.2 1 652 65 54 LYS CG C 25.4 0.2 1 653 65 54 LYS N N 119.3 0.2 1 654 66 55 ASP HB2 H 3.08 0.02 2 655 66 55 ASP HB3 H 3.08 0.02 2 656 66 55 ASP C C 172.9 0.2 1 657 67 56 VAL H H 8.51 0.02 1 658 67 56 VAL HA H 3.10 0.02 1 659 67 56 VAL HB H 2.06 0.02 1 660 67 56 VAL HG1 H 0.35 0.02 1 661 67 56 VAL HG2 H 0.36 0.02 1 662 67 56 VAL C C 176.4 0.2 1 663 67 56 VAL CA C 62.8 0.2 1 664 67 56 VAL CB C 30.4 0.2 1 665 67 56 VAL CG1 C 25.8 0.02 1 666 67 56 VAL CG2 C 21.9 0.02 1 667 67 56 VAL N N 112.7 0.2 1 668 68 57 LYS H H 7.58 0.02 1 669 68 57 LYS HA H 4.00 0.02 1 670 68 57 LYS HB2 H 1.88 0.02 2 671 68 57 LYS HB3 H 1.88 0.02 2 672 68 57 LYS HD2 H 1.72 0.02 2 673 68 57 LYS HD3 H 1.72 0.02 2 674 68 57 LYS HE2 H 3.04 0.02 2 675 68 57 LYS HE3 H 3.04 0.02 2 676 68 57 LYS HG2 H 1.44 0.02 2 677 68 57 LYS HG3 H 1.54 0.02 2 678 68 57 LYS C C 176.7 0.2 1 679 68 57 LYS CA C 58.4 0.2 1 680 68 57 LYS CB C 32.1 0.2 1 681 68 57 LYS CD C 28.8 0.2 1 682 68 57 LYS CE C 42.3 0.2 1 683 68 57 LYS CG C 25.8 0.2 1 684 68 57 LYS N N 118.7 0.2 1 685 69 58 ILE H H 7.16 0.02 1 686 69 58 ILE HA H 4.27 0.02 1 687 69 58 ILE HB H 1.57 0.02 1 688 69 58 ILE HD1 H 0.85 0.02 1 689 69 58 ILE HG12 H 1.09 0.02 2 690 69 58 ILE HG13 H 1.44 0.02 2 691 69 58 ILE HG2 H 0.86 0.02 1 692 69 58 ILE C C 174.3 0.2 1 693 69 58 ILE CA C 59.9 0.2 1 694 69 58 ILE CB C 41.0 0.2 1 695 69 58 ILE CD1 C 13.4 0.2 1 696 69 58 ILE CG1 C 27.3 0.2 1 697 69 58 ILE CG2 C 17.5 0.2 1 698 69 58 ILE N N 115.7 0.2 1 699 70 59 PHE H H 8.56 0.02 1 700 70 59 PHE HA H 4.89 0.02 1 701 70 59 PHE HB2 H 2.59 0.02 2 702 70 59 PHE HB3 H 2.86 0.02 2 703 70 59 PHE HD1 H 7.01 0.02 3 704 70 59 PHE HD2 H 7.01 0.02 3 705 70 59 PHE C C 173.5 0.2 1 706 70 59 PHE CA C 58.7 0.2 1 707 70 59 PHE CB C 42.4 0.2 1 708 70 59 PHE CD1 C 132.1 0.02 3 709 70 59 PHE CD2 C 132.1 0.02 3 710 70 59 PHE N N 127.5 0.2 1 711 71 60 SER H H 8.43 0.02 1 712 71 60 SER HA H 4.85 0.02 1 713 71 60 SER HB2 H 3.71 0.02 2 714 71 60 SER HB3 H 3.74 0.02 2 715 71 60 SER C C 172.1 0.2 1 716 71 60 SER CA C 56.9 0.2 1 717 71 60 SER CB C 65.0 0.2 1 718 71 60 SER N N 124.2 0.2 1 719 72 61 SER H H 8.63 0.02 1 720 72 61 SER HA H 5.38 0.02 1 721 72 61 SER HB2 H 4.07 0.02 2 722 72 61 SER HB3 H 4.39 0.02 2 723 72 61 SER C C 174.7 0.2 1 724 72 61 SER CA C 57.4 0.2 1 725 72 61 SER CB C 68.2 0.2 1 726 72 61 SER N N 116.9 0.2 1 727 73 62 SER H H 8.81 0.02 1 728 73 62 SER HA H 4.57 0.02 1 729 73 62 SER HB2 H 4.32 0.02 2 730 73 62 SER HB3 H 4.68 0.02 2 731 73 62 SER HG H 5.34 0.02 1 732 73 62 SER C C 175.0 0.2 1 733 73 62 SER CA C 57.6 0.2 1 734 73 62 SER CB C 65.4 0.2 1 735 73 62 SER N N 117.0 0.2 1 736 74 63 GLU H H 9.24 0.02 1 737 74 63 GLU HA H 4.14 0.02 1 738 74 63 GLU HB2 H 2.05 0.02 2 739 74 63 GLU HB3 H 2.13 0.02 2 740 74 63 GLU HG2 H 2.32 0.02 2 741 74 63 GLU HG3 H 2.43 0.02 2 742 74 63 GLU C C 179.0 0.2 1 743 74 63 GLU CA C 60.1 0.2 1 744 74 63 GLU CB C 29.6 0.2 1 745 74 63 GLU CG C 36.6 0.2 1 746 74 63 GLU N N 123.6 0.2 1 747 75 64 GLU H H 8.97 0.02 1 748 75 64 GLU HA H 3.95 0.02 1 749 75 64 GLU HB2 H 1.85 0.02 2 750 75 64 GLU HB3 H 1.92 0.02 2 751 75 64 GLU HG2 H 2.30 0.02 2 752 75 64 GLU HG3 H 2.40 0.02 2 753 75 64 GLU C C 179.0 0.2 1 754 75 64 GLU CA C 60.1 0.2 1 755 75 64 GLU CB C 29.5 0.2 1 756 75 64 GLU CG C 37.2 0.2 1 757 75 64 GLU N N 117.0 0.2 1 758 76 65 LEU H H 7.74 0.02 1 759 76 65 LEU HA H 4.33 0.02 1 760 76 65 LEU HB2 H 1.28 0.02 2 761 76 65 LEU HB3 H 2.32 0.02 2 762 76 65 LEU HD1 H 1.16 0.02 1 763 76 65 LEU HD2 H 1.28 0.02 1 764 76 65 LEU HG H 1.98 0.02 1 765 76 65 LEU C C 178.9 0.2 1 766 76 65 LEU CA C 57.5 0.2 1 767 76 65 LEU CB C 41.8 0.2 1 768 76 65 LEU CD1 C 25.8 0.02 1 769 76 65 LEU CD2 C 27.3 0.02 1 770 76 65 LEU CG C 27.6 0.2 1 771 76 65 LEU N N 119.9 0.2 1 772 77 66 ASP H H 8.62 0.02 1 773 77 66 ASP HA H 4.58 0.02 1 774 77 66 ASP HB2 H 2.73 0.02 2 775 77 66 ASP HB3 H 2.89 0.02 2 776 77 66 ASP C C 178.8 0.2 1 777 77 66 ASP CA C 58.3 0.2 1 778 77 66 ASP CB C 42.1 0.2 1 779 77 66 ASP N N 120.3 0.2 1 780 78 67 LYS H H 7.21 0.02 1 781 78 67 LYS HA H 4.24 0.02 1 782 78 67 LYS HB2 H 1.88 0.02 2 783 78 67 LYS HB3 H 2.02 0.02 2 784 78 67 LYS HD2 H 1.72 0.02 2 785 78 67 LYS HD3 H 1.72 0.02 2 786 78 67 LYS HE2 H 2.98 0.02 2 787 78 67 LYS HE3 H 2.98 0.02 2 788 78 67 LYS HG2 H 1.62 0.02 2 789 78 67 LYS HG3 H 1.72 0.02 2 790 78 67 LYS C C 177.4 0.2 1 791 78 67 LYS CA C 58.0 0.2 1 792 78 67 LYS CB C 33.0 0.2 1 793 78 67 LYS CD C 29.4 0.2 1 794 78 67 LYS CE C 42.3 0.2 1 795 78 67 LYS CG C 25.4 0.2 1 796 78 67 LYS N N 113.2 0.2 1 797 79 68 MET H H 8.21 0.02 1 798 79 68 MET HA H 4.27 0.02 1 799 79 68 MET HB2 H 2.14 0.02 2 800 79 68 MET HB3 H 2.44 0.02 2 801 79 68 MET HE H 1.97 0.02 1 802 79 68 MET HG2 H 2.55 0.02 2 803 79 68 MET HG3 H 2.86 0.02 2 804 79 68 MET C C 176.8 0.2 1 805 79 68 MET CA C 56.8 0.2 1 806 79 68 MET CB C 33.9 0.2 1 807 79 68 MET CE C 16.0 0.2 1 808 79 68 MET CG C 32.0 0.2 1 809 79 68 MET N N 116.4 0.2 1 810 80 69 PHE H H 7.33 0.02 1 811 80 69 PHE HA H 4.30 0.02 1 812 80 69 PHE HB2 H 2.72 0.02 2 813 80 69 PHE HB3 H 3.18 0.02 2 814 80 69 PHE HD1 H 7.28 0.02 3 815 80 69 PHE HD2 H 7.28 0.02 3 816 80 69 PHE C C 176.9 0.2 1 817 80 69 PHE CA C 59.3 0.2 1 818 80 69 PHE CB C 40.6 0.2 1 819 80 69 PHE CD1 C 132.2 0.02 3 820 80 69 PHE CD2 C 132.2 0.02 3 821 80 69 PHE N N 118.1 0.2 1 822 81 70 GLN H H 8.54 0.02 1 823 81 70 GLN HA H 4.45 0.02 1 824 81 70 GLN HB2 H 1.89 0.02 2 825 81 70 GLN HB3 H 1.96 0.02 2 826 81 70 GLN HE21 H 7.61 0.02 1 827 81 70 GLN HE22 H 6.71 0.02 1 828 81 70 GLN HG2 H 2.20 0.02 2 829 81 70 GLN HG3 H 2.32 0.02 2 830 81 70 GLN C C 174.2 0.2 1 831 81 70 GLN CA C 55.0 0.2 1 832 81 70 GLN CB C 29.4 0.2 1 833 81 70 GLN CD C 180.2 0.2 1 834 81 70 GLN CG C 33.5 0.2 1 835 81 70 GLN N N 121.6 0.2 1 836 81 70 GLN NE2 N 112.1 0.2 1 837 82 71 GLU H H 8.34 0.02 1 838 82 71 GLU HA H 4.78 0.02 1 839 82 71 GLU HB2 H 1.71 0.02 2 840 82 71 GLU HB3 H 1.99 0.02 2 841 82 71 GLU HG2 H 2.24 0.02 2 842 82 71 GLU HG3 H 2.31 0.02 2 843 82 71 GLU CA C 53.1 0.2 1 844 82 71 GLU CB C 30.6 0.2 1 845 82 71 GLU CG C 34.8 0.2 1 846 82 71 GLU N N 122.9 0.2 1 847 83 72 PRO HA H 4.88 0.02 1 848 83 72 PRO HB2 H 2.07 0.02 2 849 83 72 PRO HB3 H 2.39 0.02 2 850 83 72 PRO HD2 H 3.50 0.02 2 851 83 72 PRO HD3 H 3.58 0.02 2 852 83 72 PRO HG2 H 1.96 0.02 2 853 83 72 PRO HG3 H 1.96 0.02 2 854 83 72 PRO C C 176.2 0.2 1 855 83 72 PRO CA C 62.1 0.2 1 856 83 72 PRO CB C 33.8 0.2 1 857 83 72 PRO CD C 50.2 0.2 1 858 83 72 PRO CG C 25.2 0.2 1 859 84 73 ARG H H 8.58 0.02 1 860 84 73 ARG HA H 4.39 0.02 1 861 84 73 ARG HB2 H 1.65 0.02 2 862 84 73 ARG HB3 H 1.75 0.02 2 863 84 73 ARG HD2 H 2.54 0.02 2 864 84 73 ARG HD3 H 2.92 0.02 2 865 84 73 ARG HE H 7.22 0.02 1 866 84 73 ARG HG2 H 1.66 0.02 2 867 84 73 ARG HG3 H 1.66 0.02 2 868 84 73 ARG C C 176.0 0.2 1 869 84 73 ARG CA C 56.0 0.2 1 870 84 73 ARG CB C 31.1 0.2 1 871 84 73 ARG CD C 43.6 0.2 1 872 84 73 ARG CG C 25.9 0.2 1 873 84 73 ARG CZ C 175.9 0.2 1 874 84 73 ARG N N 123.4 0.2 1 875 84 73 ARG NE N 83.3 0.2 1 876 85 74 LYS H H 9.08 0.02 1 877 85 74 LYS HA H 4.54 0.02 1 878 85 74 LYS HB2 H 1.53 0.02 2 879 85 74 LYS HB3 H 1.53 0.02 2 880 85 74 LYS HD2 H 1.45 0.02 2 881 85 74 LYS HD3 H 1.45 0.02 2 882 85 74 LYS HE2 H 2.86 0.02 2 883 85 74 LYS HE3 H 2.86 0.02 2 884 85 74 LYS HG2 H 1.36 0.02 2 885 85 74 LYS HG3 H 1.47 0.02 2 886 85 74 LYS C C 176.5 0.2 1 887 85 74 LYS CA C 55.0 0.2 1 888 85 74 LYS CB C 34.9 0.2 1 889 85 74 LYS CD C 29.2 0.2 1 890 85 74 LYS CE C 42.1 0.2 1 891 85 74 LYS CG C 24.8 0.2 1 892 85 74 LYS N N 123.3 0.2 1 893 86 75 GLY H H 8.87 0.02 1 894 86 75 GLY HA2 H 3.93 0.02 2 895 86 75 GLY HA3 H 4.35 0.02 2 896 86 75 GLY C C 174.0 0.2 1 897 86 75 GLY CA C 44.6 0.2 1 898 86 75 GLY N N 108.7 0.2 1 899 87 76 TYR H H 8.88 0.02 1 900 87 76 TYR HA H 3.93 0.02 1 901 87 76 TYR HB2 H 2.80 0.02 2 902 87 76 TYR HB3 H 2.88 0.02 2 903 87 76 TYR HD1 H 6.96 0.02 3 904 87 76 TYR HD2 H 6.96 0.02 3 905 87 76 TYR HE1 H 6.74 0.02 3 906 87 76 TYR HE2 H 6.74 0.02 3 907 87 76 TYR C C 175.8 0.2 1 908 87 76 TYR CA C 62.9 0.2 1 909 87 76 TYR CB C 38.7 0.2 1 910 87 76 TYR CD1 C 133.0 0.02 3 911 87 76 TYR CD2 C 133.0 0.02 3 912 87 76 TYR CE1 C 118.1 0.02 3 913 87 76 TYR CE2 C 118.1 0.02 3 914 87 76 TYR N N 120.4 0.2 1 915 88 77 ASP H H 8.45 0.02 1 916 88 77 ASP HA H 4.00 0.02 1 917 88 77 ASP HB2 H 2.54 0.02 2 918 88 77 ASP HB3 H 2.58 0.02 2 919 88 77 ASP C C 178.2 0.2 1 920 88 77 ASP CA C 57.0 0.2 1 921 88 77 ASP CB C 39.6 0.2 1 922 88 77 ASP N N 115.8 0.2 1 923 89 78 GLU H H 7.52 0.02 1 924 89 78 GLU HA H 4.02 0.02 1 925 89 78 GLU HB2 H 1.96 0.02 2 926 89 78 GLU HB3 H 2.13 0.02 2 927 89 78 GLU HG2 H 2.19 0.02 2 928 89 78 GLU HG3 H 2.25 0.02 2 929 89 78 GLU C C 178.5 0.2 1 930 89 78 GLU CA C 58.5 0.2 1 931 89 78 GLU CB C 30.1 0.2 1 932 89 78 GLU CG C 37.2 0.2 1 933 89 78 GLU N N 119.6 0.2 1 934 90 79 ILE H H 7.85 0.02 1 935 90 79 ILE HA H 3.30 0.02 1 936 90 79 ILE HB H 1.58 0.02 1 937 90 79 ILE HD1 H 0.33 0.02 1 938 90 79 ILE HG12 H 1.47 0.02 2 939 90 79 ILE HG13 H 0.16 0.02 2 940 90 79 ILE HG2 H 0.63 0.02 1 941 90 79 ILE C C 177.7 0.2 1 942 90 79 ILE CA C 64.6 0.2 1 943 90 79 ILE CB C 37.7 0.2 1 944 90 79 ILE CD1 C 17.0 0.2 1 945 90 79 ILE CG1 C 28.6 0.2 1 946 90 79 ILE CG2 C 15.1 0.2 1 947 90 79 ILE N N 121.7 0.2 1 948 91 80 LEU H H 7.71 0.02 1 949 91 80 LEU HA H 3.78 0.02 1 950 91 80 LEU HB2 H 1.27 0.02 2 951 91 80 LEU HB3 H 1.36 0.02 2 952 91 80 LEU HD1 H 0.66 0.02 1 953 91 80 LEU HD2 H 0.64 0.02 1 954 91 80 LEU HG H 1.27 0.02 1 955 91 80 LEU C C 178.6 0.2 1 956 91 80 LEU CA C 56.9 0.2 1 957 91 80 LEU CB C 41.6 0.2 1 958 91 80 LEU CD1 C 24.3 0.02 1 959 91 80 LEU CD2 C 23.4 0.02 1 960 91 80 LEU CG C 26.8 0.2 1 961 91 80 LEU N N 120.5 0.2 1 962 92 81 GLU H H 7.62 0.02 1 963 92 81 GLU HA H 3.96 0.02 1 964 92 81 GLU HB2 H 1.84 0.02 2 965 92 81 GLU HB3 H 1.91 0.02 2 966 92 81 GLU HG2 H 2.06 0.02 2 967 92 81 GLU HG3 H 2.18 0.02 2 968 92 81 GLU C C 177.4 0.2 1 969 92 81 GLU CA C 58.3 0.2 1 970 92 81 GLU CB C 29.7 0.2 1 971 92 81 GLU CG C 35.9 0.2 1 972 92 81 GLU N N 118.1 0.2 1 973 93 82 HIS H H 7.84 0.02 1 974 93 82 HIS HA H 4.44 0.02 1 975 93 82 HIS HB2 H 2.97 0.02 2 976 93 82 HIS HB3 H 3.05 0.02 2 977 93 82 HIS C C 175.6 0.2 1 978 93 82 HIS CA C 57.0 0.2 1 979 93 82 HIS CB C 29.8 0.2 1 980 93 82 HIS N N 116.9 0.2 1 981 94 83 HIS H H 8.08 0.02 1 982 94 83 HIS HA H 4.48 0.02 1 983 94 83 HIS HB2 H 2.92 0.02 2 984 94 83 HIS HB3 H 2.92 0.02 2 985 94 83 HIS CA C 56.7 0.2 1 986 94 83 HIS CB C 29.9 0.2 1 987 94 83 HIS N N 118.5 0.2 1 stop_ save_ save_n15_noesy _Saveframe_category spectral_peak_list _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 HN HN 2 H H 3 N N stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data ; w1 w2 w3 Data Height 115.764 4.796 8.236 19482932 120.494 4.800 8.875 6643610 123.289 9.302 9.083 6153872 123.291 9.227 9.085 8540906 123.364 4.777 8.584 45062256 119.888 4.798 7.744 18514958 123.580 4.797 9.245 45735008 117.011 4.802 8.809 15707402 111.927 4.799 7.864 37820428 124.491 4.806 8.902 6029629 125.243 8.339 8.199 15417113 118.760 4.492 8.126 5259046 118.705 4.799 8.996 68852688 114.223 4.799 8.269 5754361 112.373 4.798 7.271 42662316 116.952 4.796 8.975 11664889 112.234 2.734 7.220 7393921 112.662 3.872 8.512 5013002 106.455 4.801 7.102 5699160 126.495 7.496 9.382 4477596 110.235 4.798 9.267 34914456 115.984 7.058 8.520 4501773 127.487 4.808 8.560 15713988 111.923 3.893 7.866 31644164 113.205 7.105 7.776 105207328 118.920 2.484 7.887 6903504 115.991 4.810 8.519 7003334 115.715 4.363 8.449 5718756 124.182 1.669 8.436 4231668 118.512 3.930 6.140 2119514 118.723 4.390 8.996 6309918 118.721 3.206 9.002 4245714 118.702 8.999 8.995 85230304 118.718 3.991 8.996 7494336 118.705 7.107 8.993 4140119 118.703 2.920 8.995 20896328 118.364 9.002 8.000 7100464 118.409 3.991 7.999 8485362 118.358 2.963 8.006 8797822 118.385 8.003 8.001 139997216 118.349 4.242 7.998 14425913 118.365 2.819 8.000 29930488 113.205 7.771 7.103 101408240 113.205 7.105 7.776 105207328 113.143 2.815 7.777 14434672 113.219 2.817 7.106 6857302 120.358 4.242 8.079 13449948 120.354 2.820 8.078 16967928 120.347 8.080 8.078 285161536 120.358 3.970 8.078 19035300 120.336 1.956 8.078 16664004 120.345 2.343 8.078 19756488 120.341 2.141 8.077 31369468 117.939 2.132 7.933 19388648 117.942 7.934 7.932 255547984 117.938 3.553 7.930 12774223 117.932 1.697 7.933 21872088 117.940 2.055 7.933 14280778 117.960 1.513 7.934 9702320 117.941 1.890 7.932 20932834 117.937 8.086 7.933 32921864 117.949 3.983 7.933 15097704 115.181 1.511 7.396 3103157 115.095 1.882 7.405 8093580 115.129 7.385 7.397 89158704 115.180 1.237 7.399 3634384 118.723 3.994 8.123 6721963 118.790 4.242 8.126 9044902 118.737 3.549 8.125 5456491 118.739 1.692 8.126 13950237 118.702 2.057 8.124 9500689 118.730 3.349 8.125 19684352 118.738 1.230 8.124 19441672 118.742 1.527 8.125 34075336 118.747 1.028 8.125 33003848 118.735 -0.219 8.125 13550163 118.726 7.742 8.124 24045772 118.749 0.669 8.127 8447226 121.360 4.253 7.747 4631363 121.313 3.963 7.746 20607232 121.297 7.898 7.748 15414229 121.312 8.119 7.744 29110694 121.303 3.344 7.745 8119731 121.327 1.237 7.750 13895265 121.299 1.530 7.745 18024530 121.308 4.025 7.745 29640804 121.308 2.125 7.745 65441188 121.304 2.267 7.745 24189456 121.309 2.393 7.745 21977140 121.313 7.498 7.745 28618584 120.094 3.554 7.497 8514586 120.062 7.736 7.498 26580564 120.081 4.042 7.504 12970447 120.081 2.108 7.499 22335736 120.081 2.253 7.499 9427871 120.069 0.822 7.497 11914887 120.085 0.894 7.498 16894508 120.064 8.030 7.498 24345368 120.081 3.932 7.504 16795514 120.081 1.625 7.498 41528800 120.092 1.239 7.498 6114730 117.333 7.498 8.027 22583112 117.316 1.656 8.027 21763398 117.324 2.257 8.027 41644296 117.288 1.059 8.026 65097512 117.228 0.366 8.024 12226132 117.124 3.566 8.023 7799526 117.061 3.937 8.017 16236264 117.105 8.023 8.020 634421952 117.143 8.234 8.021 49367248 117.259 3.389 8.024 27364328 115.733 4.031 8.235 12493292 115.740 7.504 8.245 4069970 115.757 8.024 8.236 29153318 115.752 2.259 8.238 29369654 115.750 1.025 8.237 17484968 115.750 3.580 8.236 19723562 115.757 4.361 8.237 36348220 115.751 5.174 8.238 31991332 115.733 1.253 8.236 12852875 115.742 7.778 8.236 24572084 115.748 0.410 8.238 4406961 115.738 3.383 8.238 9461106 115.815 1.841 8.242 6037295 121.446 3.575 7.784 8271380 121.458 4.361 7.786 31350366 121.434 5.176 7.788 5846736 121.456 1.253 7.782 14800252 121.422 7.773 7.780 482647104 121.451 0.880 7.787 11627610 121.463 0.782 7.787 9695206 121.453 1.831 7.785 85535936 121.464 8.234 7.785 30304890 121.443 3.939 7.785 44618116 119.057 3.409 7.972 11839899 119.013 7.791 7.972 16957360 119.073 0.781 7.977 5388906 119.060 1.660 7.974 6886104 119.050 1.826 7.974 33373712 119.038 2.876 7.974 35638344 119.046 3.305 7.974 38131220 119.052 6.543 7.976 6441513 119.026 8.227 7.974 25939764 119.051 6.960 7.978 5120026 119.036 0.629 7.979 6728525 119.055 0.347 7.974 8436452 119.055 3.916 7.974 25969138 119.557 3.568 8.234 7360454 119.560 3.912 8.231 7062492 119.565 2.875 8.234 9954036 119.546 3.309 8.233 17875750 119.536 6.547 8.233 8202850 119.583 0.701 8.234 12225587 119.552 1.393 8.232 26097232 119.546 0.419 8.234 15952694 119.565 0.544 8.233 14211370 119.565 1.826 8.232 49685128 119.591 0.992 8.235 6017931 119.570 8.001 8.231 35239080 119.566 3.392 8.232 21529416 116.976 0.703 8.015 17831170 117.008 1.825 8.015 11008870 116.970 3.226 8.014 29046860 117.008 1.438 8.011 64284120 116.981 7.893 8.015 43133036 116.934 7.065 8.014 4650181 116.960 1.363 8.014 66147436 113.213 8.021 7.894 39620192 113.240 3.232 7.895 7773003 113.236 1.334 7.894 12636786 113.216 1.448 7.894 25525848 113.219 7.892 7.894 389947520 113.207 4.024 7.894 24864890 113.214 2.856 7.894 49717396 113.202 6.750 7.895 7509269 113.220 6.950 7.894 27720768 113.219 3.924 7.897 8933818 113.211 0.622 7.897 8202730 112.234 3.907 6.954 3766998 112.217 3.397 6.953 7744388 112.270 3.225 6.958 3966869 112.245 7.895 6.954 37456624 112.231 4.027 6.954 12111060 112.241 2.882 6.954 20044566 112.252 6.950 6.953 423906688 112.232 4.893 6.953 20423958 112.242 2.181 6.954 36695460 112.232 6.140 6.955 10686145 112.240 7.315 6.955 53494272 112.279 1.855 6.959 4984600 112.193 0.258 6.954 3867805 112.237 0.616 6.956 9778917 112.237 8.025 6.955 9569542 112.241 2.791 6.954 28506532 118.450 2.178 8.053 5266484 118.381 2.188 6.150 7398031 118.509 2.776 6.159 3829990 118.491 8.059 6.147 29340054 118.496 6.145 8.054 25770370 118.335 6.145 6.148 40417768 118.603 9.086 8.056 3906824 118.503 0.617 6.148 4386880 119.376 3.400 7.321 5303447 119.308 3.226 7.317 5917196 119.366 7.897 7.317 7948015 119.348 6.950 7.317 59051072 119.349 4.892 7.317 9248481 119.355 2.181 7.318 9936833 119.368 2.765 7.316 6776848 119.345 7.315 7.317 378625536 119.352 4.561 7.318 15278024 119.351 1.851 7.317 41295968 119.352 0.249 7.316 9876054 119.357 -0.265 7.317 10382071 119.368 3.689 7.319 4309622 119.333 4.033 7.318 6586702 119.331 3.043 7.318 8677546 119.337 0.601 7.317 27452722 113.719 0.573 8.472 38944600 113.733 4.161 8.472 11485840 113.667 3.707 8.469 5317735 113.722 4.038 8.471 10382951 113.717 2.087 8.471 10080267 113.706 8.473 8.471 406886592 113.710 4.791 8.472 35591064 113.702 2.779 8.472 24671882 113.710 7.893 8.473 24938804 113.719 1.875 8.472 35452412 113.713 2.329 8.472 55346724 122.135 3.238 7.895 6930343 122.200 1.854 7.896 12532181 122.197 0.571 7.897 37477464 122.155 4.160 7.898 4893732 122.207 8.469 7.896 22177724 122.200 4.785 7.898 18551234 122.187 2.323 7.902 5955925 122.214 2.790 7.898 5458138 122.198 3.803 7.896 24579986 122.200 3.046 7.896 89712456 122.196 6.866 7.897 11340555 122.203 9.382 7.897 5645256 122.240 0.955 7.895 4228422 126.601 3.804 9.384 61015176 126.583 3.042 9.384 6716635 126.601 6.862 9.385 8203396 126.601 9.387 9.384 240311328 126.606 4.672 9.383 17714512 126.606 2.467 9.384 32449066 126.607 7.020 9.383 66903960 126.602 4.119 9.381 4319830 126.577 7.896 9.384 10927884 126.588 0.957 9.383 9040748 113.858 4.669 7.494 5416803 113.944 7.488 6.809 307029728 113.950 6.812 7.490 267348384 113.928 2.469 7.491 25406420 113.909 2.468 6.809 8792376 113.936 0.963 7.492 5873064 109.584 3.804 7.014 15279981 109.591 9.387 7.013 85831992 109.580 4.670 7.014 14142727 109.590 2.464 7.014 50704256 109.586 7.010 7.012 497332960 109.582 4.278 7.013 31241720 109.592 3.984 7.013 12757666 109.591 0.960 7.013 33152944 109.603 8.295 7.018 5611224 109.548 5.441 7.018 5368160 109.627 1.189 7.015 5381345 109.586 8.755 7.013 32457216 109.589 4.118 7.013 25226676 109.603 7.896 7.017 3419040 119.524 4.279 8.298 107529088 119.522 3.986 8.298 44654816 119.585 4.858 8.296 28787608 119.524 2.101 8.297 16056064 119.524 1.030 8.297 83920688 119.519 0.346 8.297 11042446 119.523 7.032 8.297 19825444 125.250 4.830 8.197 100988904 125.253 2.100 8.202 10489372 125.232 1.026 8.202 9995672 125.239 0.345 8.200 53213072 125.209 4.147 8.201 17997286 125.240 2.272 8.200 34485264 125.235 0.892 8.202 11396710 125.200 8.912 8.207 3750345 125.253 8.402 8.200 22261180 125.252 5.445 8.199 15203606 125.244 1.192 8.203 8037625 124.492 1.182 8.903 5805480 124.519 0.357 8.908 4873908 124.458 8.237 8.907 5036393 124.520 4.148 8.904 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118.141 2.176 7.623 16406532 118.135 0.653 7.623 7869099 118.143 3.961 7.623 39226340 118.145 7.846 7.624 27633220 116.898 1.368 7.847 6215808 116.938 7.629 7.841 22023150 116.954 3.955 7.841 18271030 116.948 1.865 7.841 14373577 116.939 7.842 7.842 242255008 116.928 4.431 7.840 18113356 116.940 2.953 7.840 32451864 116.944 3.072 7.841 22385422 118.468 3.048 8.075 6998413 118.509 2.921 8.076 8571456 118.487 4.454 8.077 8135250 ; save_ save_c13_noesy_aliph_spectra_peak_list _Saveframe_category spectral_peak_list _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 HC HCaliph 2 H H 3 C C stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data ; w1 w2 w3 Data Height 17.120 6.901 0.328 6754155 21.312 1.220 1.086 97689792 23.089 1.565 1.187 6141812 24.020 1.400 1.669 34679284 24.379 3.029 0.676 5436577 25.767 2.752 1.443 10568093 27.132 0.855 0.425 10801083 27.255 0.817 1.256 9066588 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25.848 2.334 1.157 21406288 25.858 1.155 1.156 1929095936 25.882 8.231 1.154 5148066 25.871 1.980 1.156 61929220 27.392 7.271 1.291 4943509 27.389 5.483 1.284 7686460 27.398 2.676 1.286 10675932 27.390 7.058 1.285 12136034 27.342 5.404 1.286 7360348 27.367 4.076 1.286 13997376 27.383 4.393 1.285 20975610 27.419 2.322 1.286 23630374 27.425 1.984 1.285 49131944 27.376 2.833 1.284 26005414 27.382 6.892 1.284 32419042 27.549 1.162 1.986 18364078 27.524 6.891 1.989 13119341 27.487 4.370 1.984 7645902 27.449 1.285 1.983 51491432 58.271 8.615 4.584 25890006 58.278 2.738 4.583 37720832 58.277 2.889 4.584 36663924 42.087 4.133 2.736 28341008 42.078 4.130 2.891 24098300 42.091 8.619 2.735 31850830 42.098 8.618 2.890 53779320 42.109 4.590 2.737 21422564 42.102 4.587 2.890 31131728 42.087 7.218 2.891 14050366 42.304 7.249 2.749 29533450 57.910 7.210 4.242 39489932 57.898 1.883 4.242 39735300 57.912 2.019 4.242 59500236 57.913 1.628 4.242 41739824 57.907 1.717 4.242 38208208 57.881 2.959 4.235 4492746 33.016 7.210 1.882 37402376 33.050 7.210 2.021 18931668 33.026 4.242 2.024 41667716 32.925 2.016 1.880 189796832 32.981 2.967 1.880 5260321 33.001 2.978 2.019 4424848 33.000 1.742 2.021 68584688 32.809 2.882 1.884 5034472 29.276 7.210 1.727 13420208 29.401 4.243 1.728 12055594 29.107 1.872 1.725 107639032 42.323 3.957 2.979 17305168 42.307 7.200 2.983 8339903 42.343 4.241 2.964 7087054 42.282 1.866 2.976 21525868 42.317 2.044 2.983 15731331 25.361 3.965 1.727 5357638 25.368 7.212 1.728 25595246 25.305 4.245 1.619 19671498 25.332 4.245 1.729 14739452 25.488 2.970 1.625 15763396 25.359 2.976 1.730 17216136 56.702 8.209 4.269 19600830 56.687 2.145 4.270 24670260 56.661 1.972 4.272 13992638 56.649 2.535 4.266 46838816 56.778 7.326 4.268 9093825 33.916 0.575 2.153 10841607 33.918 0.577 2.440 19071758 33.988 1.158 2.145 11824632 33.921 1.163 2.439 6065396 33.940 8.214 2.148 13958049 33.923 8.211 2.443 7267678 33.878 4.284 2.148 16125236 33.890 4.279 2.441 20435664 33.918 2.436 2.145 65505428 33.962 2.864 2.148 13481448 33.945 2.864 2.433 10543558 15.999 0.579 1.968 76815344 15.976 8.464 1.966 11693081 15.992 4.796 1.970 8263026 15.998 2.353 1.969 96782088 16.001 2.787 1.968 65520852 15.983 3.806 1.970 7142896 16.002 0.973 1.968 72510304 16.008 7.044 1.969 25802782 15.996 4.276 1.970 16317506 16.001 1.967 1.968 3690449920 16.003 7.898 1.969 35558980 31.944 8.208 2.554 10863130 31.959 8.212 2.862 17619242 31.961 4.278 2.551 32063300 31.950 4.288 2.862 22054658 31.975 2.150 2.551 18180224 31.955 2.146 2.864 19960316 31.978 1.967 2.552 27704678 31.989 1.967 2.862 14498818 31.955 2.552 2.863 118173136 31.958 2.864 2.551 126997280 59.188 0.258 4.300 6612662 59.263 -0.260 4.303 18059324 59.238 2.732 4.303 21430276 59.235 3.179 4.303 13466841 59.306 8.544 4.301 85696680 59.280 1.941 4.304 7317773 59.245 0.602 4.302 13354403 59.252 7.305 4.303 22376506 40.566 4.297 2.724 12469497 40.563 4.300 3.184 11640048 40.566 2.729 3.185 82982984 40.552 3.184 2.725 74238704 40.572 7.286 2.725 30544126 40.571 8.544 2.727 7290576 40.510 8.543 3.184 6805540 40.568 7.301 3.183 36881944 54.852 2.209 4.452 24125786 54.878 8.334 4.452 114524464 29.429 3.705 1.896 8364663 29.420 3.692 1.966 8148471 29.393 8.546 1.894 19904430 29.427 8.544 1.965 26376874 29.428 4.453 1.894 37849872 29.441 4.450 1.961 36490092 29.445 8.333 1.892 10822914 29.392 8.335 1.967 7907456 33.545 8.550 2.198 8796841 33.525 8.550 2.324 13365762 33.492 4.446 2.197 20117090 33.528 4.444 2.325 13011554 33.519 1.953 2.196 62237824 33.576 1.950 2.326 60131952 33.496 7.604 2.197 15057628 33.538 7.605 2.324 15994196 33.539 6.714 2.196 5801592 33.572 6.724 2.325 5967028 33.564 8.335 2.198 9793490 33.485 8.331 2.324 7540201 30.734 4.871 1.987 31048770 30.809 8.580 1.988 6804508 30.758 8.334 1.714 24367412 30.718 8.331 1.986 12983367 30.794 1.715 1.716 359986208 30.731 1.714 1.986 145826032 30.743 1.985 1.715 123556832 30.754 2.281 1.715 44968044 34.813 8.331 2.236 15294670 34.812 8.333 2.310 14862414 34.780 4.776 2.240 9482213 34.873 4.788 2.311 9962620 34.799 1.714 2.235 45245960 34.815 1.714 2.311 45698096 34.838 1.990 2.235 38228484 34.824 1.990 2.311 39021848 62.110 2.381 4.883 27280016 62.099 1.991 4.883 27545460 62.053 8.587 4.884 36513580 33.837 4.879 2.072 28572436 33.831 4.880 2.388 42583576 33.826 2.073 2.392 153217136 33.834 2.392 2.071 168611216 33.873 3.536 2.072 12581794 33.869 3.522 2.387 14243325 33.840 8.583 2.072 14692114 33.827 8.584 2.387 12087259 50.082 4.882 3.506 5931220 50.248 4.876 3.578 5409588 50.172 2.392 3.505 12568923 50.172 2.385 3.580 11374745 50.156 3.529 3.506 424925792 50.170 3.556 3.578 478866176 50.149 1.960 3.507 76088360 50.174 1.961 3.579 86290920 25.143 4.881 1.956 9174399 25.157 2.388 1.958 48821180 25.063 3.498 1.953 76314408 25.063 3.580 1.953 63949340 25.162 1.958 1.957 1106761728 55.960 9.086 4.389 76110440 55.919 1.485 4.389 12999091 55.953 1.668 4.389 62629276 31.155 8.586 1.651 11869243 31.139 8.584 1.751 13331366 31.158 4.384 1.649 17475628 31.180 4.392 1.750 17462402 31.053 2.556 1.653 8180433 31.036 2.562 1.751 6837874 31.151 2.917 1.651 9391134 31.122 2.922 1.753 8917687 31.133 7.245 1.652 10589180 31.177 7.246 1.754 10930790 31.155 9.088 1.654 7463614 31.123 9.091 1.752 6977678 31.114 1.672 1.660 203105120 43.443 1.745 2.543 15927653 43.384 1.749 2.905 18580400 43.593 2.545 2.918 94770480 43.585 2.916 2.544 100342752 43.556 2.912 2.914 269813600 43.584 7.240 2.543 14069123 43.596 7.231 2.919 14829243 43.462 1.655 2.543 39567372 43.441 1.655 2.910 51948640 25.907 8.583 1.658 20157432 25.888 4.388 1.658 11152150 25.890 2.549 1.660 15321951 25.918 2.914 1.657 19816680 25.869 7.233 1.654 18941976 54.956 9.080 4.548 14197382 55.072 1.381 4.551 34676188 54.957 8.876 4.549 93797592 55.031 1.510 4.549 65747496 34.909 9.086 1.524 15529499 34.921 4.546 1.530 24785704 34.936 1.527 1.537 326615136 34.912 2.860 1.530 6700674 34.898 8.873 1.537 8016640 34.999 1.967 1.528 10521138 34.971 2.151 1.543 12775860 34.907 0.625 1.527 8443877 29.185 4.549 1.451 13008539 29.274 2.861 1.460 67332576 29.116 1.975 1.454 9593955 29.064 2.181 1.454 7383076 42.049 1.963 2.864 11339728 24.834 9.079 1.366 6569600 24.828 9.079 1.465 8570464 24.828 4.548 1.367 20101524 24.843 4.548 1.468 17460708 24.804 1.368 1.363 904142976 24.841 2.866 1.363 16911426 24.837 2.864 1.467 18542396 24.870 8.877 1.357 4247984 24.865 8.877 1.471 3621462 24.922 1.455 1.464 574956544 44.582 6.540 4.352 5630592 44.530 4.527 4.352 8775250 44.341 1.531 3.931 4365252 44.467 1.549 4.363 3558111 44.563 3.931 4.356 138967088 44.561 4.356 3.928 128997424 44.564 4.357 4.356 154991008 44.565 7.529 3.945 3153022 44.567 8.879 3.929 72530728 44.578 8.881 4.356 62571408 62.829 6.538 3.935 5919827 62.833 8.885 3.934 17519582 62.863 2.830 3.934 38982620 62.854 6.961 3.935 24196984 62.846 8.450 3.935 6120969 62.855 7.853 3.934 7471502 62.870 1.570 3.934 23373606 62.841 0.333 3.934 8914297 62.859 0.628 3.934 36386840 38.822 8.885 2.804 20595906 38.820 8.886 2.879 23850832 38.828 3.937 2.805 24744972 38.800 6.953 2.808 28091964 38.918 6.967 2.879 29499866 38.879 8.450 2.878 15029714 57.042 6.968 4.006 8988813 57.009 8.450 4.006 28895702 56.980 2.568 4.006 70053544 57.004 7.519 4.007 11884946 57.011 7.706 4.005 6959796 56.965 1.288 4.006 19114314 56.981 0.666 4.006 14464591 39.723 8.449 2.544 28052920 39.673 8.445 2.589 33147558 39.744 4.004 2.545 37413072 39.765 4.005 2.585 38648524 39.697 7.519 2.545 12249309 39.737 7.518 2.583 13033229 58.434 7.537 4.017 33381220 58.453 2.173 4.026 66286824 30.159 1.502 1.962 22158388 30.109 1.523 2.146 16544130 30.194 8.876 1.954 6942358 30.162 7.517 1.961 20019894 30.132 7.516 2.148 26854672 30.077 7.850 1.954 11008203 29.927 7.864 2.142 7214471 37.072 1.491 2.187 11395272 37.078 1.495 2.253 11200520 37.078 7.518 2.184 16319719 37.112 7.518 2.250 19333396 36.926 4.010 2.181 30439788 64.606 0.327 3.298 33366932 64.598 1.485 3.297 24549972 64.610 0.184 3.299 18188944 64.589 0.633 3.299 8148188 64.600 7.715 3.298 12246961 64.616 2.938 3.301 7540250 64.633 7.848 3.299 18218832 37.735 7.849 1.574 34142944 37.737 3.301 1.571 12213762 37.739 1.574 1.574 228731040 37.739 0.328 1.575 43556344 37.661 0.200 1.577 9892764 37.728 0.630 1.574 30256644 37.747 7.717 1.574 18747730 37.746 3.935 1.575 17290824 16.958 0.793 0.328 39856364 17.020 1.834 0.325 10150266 17.035 2.872 0.327 20064720 17.085 6.753 0.327 7375262 17.011 7.856 0.327 14267976 17.025 3.299 0.328 34899740 17.024 1.577 0.327 67385408 17.019 0.329 0.328 2068317568 17.028 7.710 0.328 10423843 17.006 3.774 0.322 6974170 17.035 3.935 0.327 11989964 17.017 0.627 0.327 83785816 17.027 1.294 0.321 7675119 28.582 7.849 1.474 24700136 28.599 7.849 0.175 7801366 28.637 3.299 1.473 16493043 28.593 3.299 0.172 11464032 28.635 0.321 1.473 18527834 28.587 0.323 0.178 16359814 28.581 1.483 0.177 50851668 28.597 0.179 1.474 62554736 28.583 0.176 0.176 58849600 28.620 0.627 1.474 33416836 28.621 0.625 0.176 18970326 15.108 6.548 0.625 13485915 15.130 8.049 0.626 14227931 15.077 6.154 0.624 6853872 15.129 6.959 0.623 9544139 15.125 7.858 0.626 17596524 15.118 0.330 0.625 94163432 15.130 0.182 0.625 49358800 15.109 0.626 0.625 1681373056 15.117 3.922 0.625 81219160 15.182 6.752 0.626 9316194 15.109 2.857 0.624 51890792 15.080 8.888 0.621 3407473 15.115 3.304 0.627 12755124 15.118 1.501 0.625 79430432 56.850 0.329 3.781 10589180 56.799 7.690 3.781 27139420 56.809 3.779 3.780 633409088 56.780 3.055 3.780 9635701 56.795 2.930 3.782 7784098 56.798 1.301 3.781 52324672 56.815 0.657 3.781 66693480 41.549 4.002 1.270 12204033 41.573 3.993 1.354 12318035 41.578 7.705 1.353 30707956 41.556 3.781 1.271 26265214 41.576 3.782 1.355 30550606 41.583 1.336 1.354 454500320 41.598 0.665 1.273 55066404 41.701 0.667 1.364 62467624 24.282 2.873 0.669 5940636 24.252 6.957 0.672 11441227 24.340 6.731 0.680 18834702 24.335 4.004 0.669 12895442 24.339 3.777 0.676 32666642 24.297 1.280 0.678 105154960 23.391 6.959 0.639 8115114 23.390 6.726 0.644 19018126 23.387 7.719 0.645 12253482 23.402 3.780 0.643 50328244 23.391 1.283 0.644 109128424 26.687 7.710 1.273 20743744 26.710 3.786 1.272 11173380 26.704 0.663 1.274 72336832 29.684 7.629 1.849 30500216 29.714 7.629 1.918 38971692 29.765 7.832 1.849 6918586 35.952 7.630 2.177 12871082 35.931 3.975 2.063 21477684 56.989 7.842 4.435 18022902 56.966 2.963 4.439 45446072 56.972 3.069 4.441 50742468 57.010 8.109 4.415 8233982 30.001 4.541 2.986 69413576 29.990 4.536 3.057 104093336 29.966 7.843 2.958 18878030 30.004 7.843 3.072 14390185 29.990 8.111 2.981 7765794 30.063 8.114 3.054 16540813 29.987 4.455 2.949 36634600 56.623 8.098 4.476 11549128 30.102 8.079 2.923 8726248 ; save_ save_c13_noesy_arom_peak_list _Saveframe_category spectral_peak_list _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 HC HCarom 2 H H 3 C C stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data ; w1 w2 w3 Data Height 118.168 4.800 6.734 13789220 120.900 4.807 6.759 4536576 129.716 7.108 6.815 13868957 129.799 7.147 7.031 40507452 129.845 0.547 6.836 4953603 129.912 6.890 7.259 4700382 129.933 0.364 7.275 3186770 129.948 1.024 7.280 8607051 130.185 6.859 7.071 22664440 130.310 6.865 7.079 19306820 131.231 1.026 7.279 19788660 131.323 0.367 7.281 3618164 131.968 2.896 7.265 4759764 132.326 0.589 6.554 4576356 132.397 5.932 6.543 6455864 132.397 5.932 6.543 6455864 133.221 6.753 7.031 11104081 128.549 3.794 6.695 2799374 128.293 3.769 6.702 2801932 132.098 4.398 6.962 3030346 131.927 3.209 6.962 4334898 120.941 3.948 6.753 4006824 131.992 1.206 7.076 10345325 131.231 1.026 7.279 19788660 132.186 6.893 7.271 26459804 132.151 2.743 7.269 20656264 132.962 2.859 6.966 19594592 128.840 2.969 6.998 4796400 128.990 0.724 6.998 3276465 128.983 0.855 6.993 3728212 129.032 1.751 6.994 3101198 129.112 1.205 6.997 2808272 132.098 4.398 6.962 3030346 131.927 3.209 6.962 4334898 131.369 0.715 7.088 4681872 131.415 0.849 7.084 3423290 133.285 2.899 7.040 4087988 131.301 3.992 7.117 3822631 131.268 2.951 7.124 5484612 132.397 1.830 6.540 3366200 132.165 2.878 6.544 7409172 132.216 3.304 6.541 6708958 132.279 6.545 6.544 103305280 132.169 0.559 6.544 5306710 132.339 3.920 6.545 5511863 132.277 0.353 6.536 4503137 120.978 0.883 6.761 4755805 121.106 1.658 6.773 3824323 120.970 2.847 6.760 4293503 120.916 6.762 6.760 198827680 120.891 0.325 6.763 3724368 120.973 1.482 6.758 7308588 120.909 0.629 6.757 3128470 138.077 7.540 7.539 604855552 138.062 0.332 7.541 5114731 138.152 1.455 7.550 4406333 128.442 1.253 7.027 7250797 128.267 7.035 7.029 130520056 128.320 2.100 7.029 8477492 128.195 1.036 7.030 13074969 130.862 0.689 6.865 3449088 130.864 0.419 6.867 3748994 131.023 3.804 6.867 5405790 130.851 3.052 6.870 16306747 130.830 6.870 6.873 225725264 130.812 1.194 6.870 8446018 130.946 1.349 6.876 4169602 130.778 0.969 6.872 8683994 131.850 0.417 7.083 7093209 132.037 2.104 7.078 12076137 131.992 1.206 7.076 10345325 132.011 1.021 7.082 7652088 128.540 1.015 6.690 6456012 128.535 0.359 6.693 13356889 132.420 1.182 7.392 6326468 132.625 0.340 7.398 3113964 132.542 8.905 7.388 4955522 132.459 5.138 7.389 6929484 132.521 2.883 7.387 11864620 132.598 3.267 7.388 10430816 132.521 7.383 7.389 197241696 132.572 1.049 7.388 18129886 131.231 1.026 7.279 19788660 131.070 0.344 7.281 3925116 131.120 6.683 7.278 5483675 131.253 6.892 7.269 7532272 131.800 2.933 7.267 3916280 132.055 1.667 7.273 6027432 134.208 1.188 6.592 12713453 134.192 8.419 6.590 7742796 134.353 2.608 6.594 9593962 134.284 3.023 6.598 9154392 134.256 6.598 6.595 178388544 134.260 6.376 6.593 31885736 134.320 8.109 6.599 10341655 134.219 4.793 6.598 5203093 134.411 2.764 6.598 4684312 117.245 2.270 6.372 4076658 117.099 0.884 6.369 8937087 117.078 1.190 6.371 22455544 117.105 6.593 6.370 36658336 117.083 6.371 6.371 209949168 116.980 9.273 6.370 3099586 117.117 4.264 6.370 19587382 116.953 2.767 6.378 5400052 117.227 3.049 6.382 3307234 117.104 8.115 6.369 3740120 117.084 4.796 6.369 16026775 130.894 1.676 7.062 3262192 130.839 1.265 7.069 3121719 132.511 2.653 6.874 2372745 132.449 1.243 6.896 4203842 130.682 0.568 6.871 4126344 130.300 7.269 6.891 13184250 130.491 1.990 6.887 5348994 130.403 1.190 6.881 4196270 132.102 5.180 7.010 4019478 132.059 1.672 7.008 11935689 132.054 0.350 7.011 9815975 132.036 4.875 7.008 6519866 132.004 2.596 7.009 10924049 132.092 2.859 7.010 11998484 132.174 2.183 7.275 5241410 132.199 4.584 7.271 13584997 132.231 4.309 7.274 5199018 132.151 2.743 7.269 20656264 132.168 3.170 7.268 10089840 132.962 2.859 6.966 19594592 132.837 6.961 6.964 245788000 132.987 0.796 6.969 4204348 133.150 0.346 6.963 4078613 132.938 3.939 6.966 11074887 133.039 6.733 6.965 38947356 133.077 0.641 6.967 4467076 118.064 3.950 6.732 10200943 118.135 1.832 6.729 7523764 118.159 1.644 6.733 4257478 118.070 0.798 6.733 12699518 118.190 6.962 6.731 39382428 118.075 0.669 6.732 9013080 ; save_ save_d2o_4d_noesy_peak_list _Saveframe_category spectral_peak_list _Experiment_label '4D CC NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H 3 C C 4 C C stop_ _Sample_label $NC_sample_in_D2O _Sample_conditions_label $sample_conditions_1 _Text_data ; w1 w2 w3 w4 Data Height 28.846 15.392 5.936 6.544 172582 28.996 27.272 0.483 6.529 -83330 14.308 14.354 4.561 6.751 -133789 15.367 15.294 5.933 5.918 283658 29.695 14.594 -0.232 7.041 1105018 30.122 30.015 3.044 7.056 -159751 28.694 25.879 1.678 7.275 -105118 28.605 31.166 1.686 7.278 -123673 28.873 23.988 1.687 6.935 -135210 29.020 14.592 5.520 6.936 -74253 28.842 27.386 1.323 6.995 -83575 30.045 30.026 3.027 6.986 -153427 26.804 27.310 1.316 6.856 -113151 24.337 16.553 0.059 7.047 504073 28.861 28.874 1.711 7.372 -78954 31.074 28.532 0.286 1.660 -83017 30.649 19.418 1.045 1.662 -146243 28.589 16.672 4.588 7.200 -72175 28.704 19.211 3.212 7.202 57296 28.337 19.197 2.955 7.182 104349 33.986 24.983 0.790 0.789 3628975 33.986 28.823 1.731 0.812 163068 33.986 24.533 0.879 0.882 4835398 33.986 24.156 0.675 0.859 -263085 33.986 29.306 1.484 0.860 244148 33.986 29.069 1.724 0.874 165431 33.986 31.409 0.546 0.861 277630 33.986 15.532 0.263 0.875 352426 14.880 23.339 0.645 0.648 -1153525 13.617 17.516 0.858 0.730 -2771342 13.871 19.539 1.031 0.729 402698 13.617 24.440 1.069 0.753 202823 14.911 24.233 0.678 0.679 -1545763 19.581 24.733 -0.005 1.176 -58341 23.339 30.054 3.012 0.643 131173 13.617 18.482 2.988 6.394 64382 21.921 14.227 3.864 0.362 141263 19.484 17.475 0.850 1.195 153455 17.565 17.220 3.974 6.738 -204813 27.720 25.587 1.191 7.069 -76217 29.723 18.074 2.975 7.039 106264 27.266 27.398 -0.090 0.440 -92693 15.521 27.186 -0.093 0.264 -208176 14.354 32.432 1.732 0.731 158520 15.639 27.357 1.444 0.963 664570 22.595 18.087 2.800 0.683 -289206 26.807 26.816 4.413 7.063 -61702 26.982 15.530 0.264 6.888 -236609 26.777 26.631 4.354 6.887 -70914 28.654 21.984 0.365 7.035 -112496 28.585 19.567 3.157 7.266 340578 15.247 24.823 1.436 0.638 103060 15.021 20.807 1.246 0.630 -84016 24.687 32.387 1.379 0.883 141538 24.486 30.210 2.999 0.882 128290 24.944 29.502 1.515 0.790 160168 18.600 26.262 1.805 2.830 71883 20.165 28.505 1.537 4.261 60829 24.286 16.160 4.582 4.358 65159 13.617 15.623 2.203 1.542 347412 17.411 19.288 1.583 1.595 927293 16.819 19.216 1.585 1.584 -2062581 17.443 17.457 0.859 1.583 -830825 19.451 14.399 0.686 1.052 1203660 19.292 27.240 0.462 1.050 235272 20.224 20.556 4.109 1.056 42287 19.284 20.726 2.290 1.055 -127294 21.482 16.237 5.181 0.906 74479 25.990 19.383 1.062 1.052 248730 17.665 19.808 3.218 4.310 -161351 24.952 26.274 3.799 6.697 75176 23.408 23.411 2.585 2.485 848560 23.397 23.386 2.527 2.490 861990 23.558 23.498 3.709 2.511 205324 23.863 20.837 2.481 2.475 280055 18.864 17.222 0.858 0.850 -3032304 14.391 31.072 1.706 4.400 486406 24.232 20.750 1.310 0.678 -1272190 24.231 30.079 3.018 0.678 195549 18.183 29.389 1.915 3.972 847246 20.059 18.503 3.091 3.907 -146606 16.698 16.602 3.952 5.143 120796 18.774 14.069 4.537 4.710 199838 33.986 33.201 4.805 4.803 -343688 14.121 18.855 4.729 4.547 135293 14.397 29.993 3.035 4.544 2356306 14.615 16.043 -0.056 4.519 -241020 31.915 26.551 1.561 4.467 -116817 31.803 25.820 1.099 4.467 -194685 16.565 23.623 2.937 5.380 45377 29.453 16.075 4.427 4.034 58787 21.253 25.380 1.258 2.971 -543020 21.297 25.277 1.680 2.972 -503842 21.361 25.086 1.720 2.989 -362777 14.356 26.530 1.004 0.680 202519 33.131 33.318 2.335 4.895 -167233 21.005 24.847 1.436 2.854 -502462 29.052 16.439 2.206 1.437 -115709 32.514 20.970 1.649 4.780 -60138 31.686 19.829 1.519 4.781 61420 27.235 27.238 1.391 1.096 3132541 17.565 17.220 3.974 6.738 -204813 15.486 17.263 3.982 0.624 78448 22.603 27.103 3.428 1.027 43058 24.538 28.351 0.033 1.070 -94078 27.434 22.595 1.008 7.285 -427484 27.449 19.352 1.048 7.287 -578379 27.856 18.244 0.859 7.177 -131111 14.356 20.983 2.510 0.680 -101010 26.603 26.616 4.062 6.893 -67890 28.657 26.858 -0.102 7.275 469377 15.173 18.327 2.888 0.632 -123806 29.582 18.681 4.288 3.985 1332103 29.597 19.906 0.970 3.986 2120864 29.591 29.582 3.985 3.985 16418928 29.580 20.814 2.462 3.979 -135682 19.900 20.839 2.471 0.966 -705515 29.419 21.049 1.085 5.195 -125002 21.093 29.483 5.194 1.092 -72315 29.448 28.492 0.013 5.186 179429 15.477 26.577 1.281 3.996 117298 28.589 28.587 0.152 1.487 538927 28.633 15.134 0.637 1.484 494477 28.670 16.953 0.339 1.478 242413 28.592 16.959 1.588 1.484 -184639 29.191 29.195 1.465 1.466 17888462 28.664 23.190 3.281 1.481 238549 28.592 28.582 0.153 0.154 473166 28.614 16.922 0.340 0.161 192060 28.575 15.161 0.640 0.154 303150 28.557 28.591 1.481 0.159 450584 28.526 23.262 3.282 0.159 178331 28.510 24.967 1.120 7.088 -93467 17.443 22.272 3.618 0.870 -64998 18.351 21.293 2.968 3.970 -222150 24.806 30.039 2.164 1.480 82556 29.084 17.892 3.272 7.110 -42945 28.675 17.501 3.224 7.090 -45644 28.512 17.233 3.208 7.108 -52565 17.541 27.355 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