data_15683 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of the folded C-terminal fragment of YiaD from Escherichia coli, Northeast Structural Genomics Consortium Target ER553. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Zhao Li . . 3 Hamilton Kieth . . 4 Maglaqui Melissa . . 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 15683 _BMRB_flat_file_name bmr15683.str _Entry_type new _Submission_date 2008-03-14 _Accession_date 2008-03-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'residues 59-199 of YiaD, lipoprotein, function unknown. Homolog of OmpA-like C-terminal domain.' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 5 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 998 '13C chemical shifts' 596 '15N chemical shifts' 161 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title 'Solution NMR Structure of the folded C-terminal fragment of YiaD from Escherichia coli. Northeast Structural Genomics Consortium Target ER553.' _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 Hamilton Kieth . . 4 Maglaqui Melissa . . 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_ 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_ save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 16056.109 _Mol_thiol_state 'not present' loop_ _Biological_function lipoprotein 'unknown function' 'putative outer membrane protein' stop_ _Residue_count 149 _Mol_residue_sequence ; YYMDVQEAKLRDKMRGTGVS VTRSGDNIILNMPNNVTFDS SSATLKPAGANTLTGVAMVL KEYPKTAVNVIGYTDSTGGH DLNMRLSQQRADSVASALIT QGVDASRIRTQGLGPANPIA SNSTAEGKAQNRRVEITLSP LLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 TYR 3 MET 4 ASP 5 VAL 6 GLN 7 GLU 8 ALA 9 LYS 10 LEU 11 ARG 12 ASP 13 LYS 14 MET 15 ARG 16 GLY 17 THR 18 GLY 19 VAL 20 SER 21 VAL 22 THR 23 ARG 24 SER 25 GLY 26 ASP 27 ASN 28 ILE 29 ILE 30 LEU 31 ASN 32 MET 33 PRO 34 ASN 35 ASN 36 VAL 37 THR 38 PHE 39 ASP 40 SER 41 SER 42 SER 43 ALA 44 THR 45 LEU 46 LYS 47 PRO 48 ALA 49 GLY 50 ALA 51 ASN 52 THR 53 LEU 54 THR 55 GLY 56 VAL 57 ALA 58 MET 59 VAL 60 LEU 61 LYS 62 GLU 63 TYR 64 PRO 65 LYS 66 THR 67 ALA 68 VAL 69 ASN 70 VAL 71 ILE 72 GLY 73 TYR 74 THR 75 ASP 76 SER 77 THR 78 GLY 79 GLY 80 HIS 81 ASP 82 LEU 83 ASN 84 MET 85 ARG 86 LEU 87 SER 88 GLN 89 GLN 90 ARG 91 ALA 92 ASP 93 SER 94 VAL 95 ALA 96 SER 97 ALA 98 LEU 99 ILE 100 THR 101 GLN 102 GLY 103 VAL 104 ASP 105 ALA 106 SER 107 ARG 108 ILE 109 ARG 110 THR 111 GLN 112 GLY 113 LEU 114 GLY 115 PRO 116 ALA 117 ASN 118 PRO 119 ILE 120 ALA 121 SER 122 ASN 123 SER 124 THR 125 ALA 126 GLU 127 GLY 128 LYS 129 ALA 130 GLN 131 ASN 132 ARG 133 ARG 134 VAL 135 GLU 136 ILE 137 THR 138 LEU 139 SER 140 PRO 141 LEU 142 LEU 143 GLU 144 HIS 145 HIS 146 HIS 147 HIS 148 HIS 149 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 P37665 YiaD . . . . . stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity 'E. coli' 562 Eubacteria . Escherichia coli YiaD stop_ save_ 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_ save_NC_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.9 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' stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.3 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' stop_ save_ save_NC_sample_in_D2O _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.9 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' stop_ save_ 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 2.1.1 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 2.15.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details 'water refinement' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 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_ save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 save_ 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_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $NC_sample save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_sample save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_sample save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_HCCH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC_sample save_ save_4D_CC_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC NOESY' _Sample_label $NC_sample_in_D2O save_ 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_ 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_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts 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 1 1 TYR HA H 4.45 0.02 1 2 1 1 TYR HB2 H 3.06 0.02 2 3 1 1 TYR HB3 H 3.34 0.02 2 4 1 1 TYR HD1 H 7.24 0.02 3 5 1 1 TYR HD2 H 7.24 0.02 3 6 1 1 TYR HE1 H 6.84 0.02 3 7 1 1 TYR HE2 H 6.84 0.02 3 8 1 1 TYR C C 175.8 0.2 1 9 1 1 TYR CA C 61.4 0.2 1 10 1 1 TYR CB C 38.2 0.2 1 11 1 1 TYR CD1 C 133.2 0.02 3 12 1 1 TYR CD2 C 133.2 0.02 3 13 1 1 TYR CE1 C 118.2 0.02 3 14 1 1 TYR CE2 C 118.2 0.02 3 15 2 2 TYR H H 8.69 0.02 1 16 2 2 TYR HA H 3.91 0.02 1 17 2 2 TYR HB2 H 2.54 0.02 2 18 2 2 TYR HB3 H 3.33 0.02 2 19 2 2 TYR HD1 H 7.07 0.02 3 20 2 2 TYR HD2 H 7.07 0.02 3 21 2 2 TYR HE1 H 6.81 0.02 3 22 2 2 TYR HE2 H 6.81 0.02 3 23 2 2 TYR C C 177.1 0.2 1 24 2 2 TYR CA C 61.7 0.2 1 25 2 2 TYR CB C 40.3 0.2 1 26 2 2 TYR CD1 C 133.2 0.02 3 27 2 2 TYR CD2 C 133.2 0.02 3 28 2 2 TYR CE1 C 118.5 0.02 3 29 2 2 TYR CE2 C 118.5 0.02 3 30 2 2 TYR N N 117.8 0.2 1 31 3 3 MET H H 6.74 0.02 1 32 3 3 MET HA H 4.49 0.02 1 33 3 3 MET HB2 H 1.77 0.02 2 34 3 3 MET HB3 H 2.07 0.02 2 35 3 3 MET HE H 1.92 0.02 1 36 3 3 MET HG2 H 2.52 0.02 2 37 3 3 MET HG3 H 3.41 0.02 2 38 3 3 MET C C 178.0 0.2 1 39 3 3 MET CA C 54.6 0.2 1 40 3 3 MET CB C 29.1 0.2 1 41 3 3 MET CE C 14.1 0.2 1 42 3 3 MET CG C 31.3 0.2 1 43 3 3 MET N N 108.9 0.2 1 44 4 4 ASP H H 7.85 0.02 1 45 4 4 ASP HA H 4.12 0.02 1 46 4 4 ASP HB2 H 2.71 0.02 2 47 4 4 ASP HB3 H 2.77 0.02 2 48 4 4 ASP C C 179.4 0.2 1 49 4 4 ASP CA C 58.1 0.2 1 50 4 4 ASP CB C 40.0 0.2 1 51 4 4 ASP N N 122.9 0.2 1 52 5 5 VAL H H 8.01 0.02 1 53 5 5 VAL HA H 3.75 0.02 1 54 5 5 VAL HB H 1.58 0.02 1 55 5 5 VAL HG1 H 0.53 0.02 1 56 5 5 VAL HG2 H 0.69 0.02 1 57 5 5 VAL C C 177.8 0.2 1 58 5 5 VAL CA C 64.9 0.2 1 59 5 5 VAL CB C 31.3 0.2 1 60 5 5 VAL CG1 C 21.0 0.02 1 61 5 5 VAL CG2 C 21.5 0.02 1 62 5 5 VAL N N 117.8 0.2 1 63 6 6 GLN H H 6.18 0.02 1 64 6 6 GLN HA H 3.33 0.02 1 65 6 6 GLN HB2 H 1.53 0.02 2 66 6 6 GLN HB3 H 1.53 0.02 2 67 6 6 GLN HG2 H 1.03 0.02 2 68 6 6 GLN HG3 H 1.43 0.02 2 69 6 6 GLN C C 177.3 0.2 1 70 6 6 GLN CA C 59.3 0.2 1 71 6 6 GLN CB C 30.2 0.2 1 72 6 6 GLN CG C 35.2 0.2 1 73 6 6 GLN N N 119.3 0.2 1 74 7 7 GLU H H 8.30 0.02 1 75 7 7 GLU HA H 3.48 0.02 1 76 7 7 GLU HB2 H 1.83 0.02 2 77 7 7 GLU HB3 H 2.23 0.02 2 78 7 7 GLU HG2 H 1.88 0.02 2 79 7 7 GLU HG3 H 2.09 0.02 2 80 7 7 GLU C C 177.3 0.2 1 81 7 7 GLU CA C 60.3 0.2 1 82 7 7 GLU CB C 28.9 0.2 1 83 7 7 GLU CG C 35.2 0.2 1 84 7 7 GLU N N 121.0 0.2 1 85 8 8 ALA H H 7.40 0.02 1 86 8 8 ALA HA H 3.98 0.02 1 87 8 8 ALA HB H 1.44 0.02 1 88 8 8 ALA C C 180.5 0.2 1 89 8 8 ALA CA C 55.4 0.2 1 90 8 8 ALA CB C 17.9 0.2 1 91 8 8 ALA N N 119.7 0.2 1 92 9 9 LYS H H 7.61 0.02 1 93 9 9 LYS HA H 4.15 0.02 1 94 9 9 LYS HB2 H 1.73 0.02 2 95 9 9 LYS HB3 H 1.79 0.02 2 96 9 9 LYS HD2 H 1.66 0.02 2 97 9 9 LYS HD3 H 1.75 0.02 2 98 9 9 LYS HE2 H 2.97 0.02 2 99 9 9 LYS HE3 H 3.07 0.02 2 100 9 9 LYS HG2 H 1.46 0.02 2 101 9 9 LYS HG3 H 1.69 0.02 2 102 9 9 LYS C C 179.9 0.2 1 103 9 9 LYS CA C 59.6 0.2 1 104 9 9 LYS CB C 33.2 0.2 1 105 9 9 LYS CD C 29.6 0.2 1 106 9 9 LYS CE C 42.2 0.2 1 107 9 9 LYS CG C 26.7 0.2 1 108 9 9 LYS N N 117.6 0.2 1 109 10 10 LEU H H 8.82 0.02 1 110 10 10 LEU HA H 3.91 0.02 1 111 10 10 LEU HB2 H 1.10 0.02 2 112 10 10 LEU HB3 H 2.01 0.02 2 113 10 10 LEU HD1 H 0.77 0.02 1 114 10 10 LEU HD2 H 0.86 0.02 1 115 10 10 LEU HG H 1.75 0.02 1 116 10 10 LEU C C 178.4 0.2 1 117 10 10 LEU CA C 58.2 0.2 1 118 10 10 LEU CB C 41.7 0.2 1 119 10 10 LEU CD1 C 26.2 0.02 1 120 10 10 LEU CD2 C 23.3 0.02 1 121 10 10 LEU CG C 27.8 0.2 1 122 10 10 LEU N N 119.4 0.2 1 123 11 11 ARG H H 8.73 0.02 1 124 11 11 ARG HA H 3.77 0.02 1 125 11 11 ARG HB2 H 1.76 0.02 2 126 11 11 ARG HB3 H 1.88 0.02 2 127 11 11 ARG HD2 H 3.11 0.02 2 128 11 11 ARG HD3 H 3.26 0.02 2 129 11 11 ARG HE H 7.87 0.02 1 130 11 11 ARG HG2 H 1.53 0.02 2 131 11 11 ARG HG3 H 1.53 0.02 2 132 11 11 ARG C C 179.3 0.2 1 133 11 11 ARG CA C 61.0 0.2 1 134 11 11 ARG CB C 29.3 0.2 1 135 11 11 ARG CD C 42.7 0.2 1 136 11 11 ARG CG C 29.3 0.2 1 137 11 11 ARG N N 119.1 0.2 1 138 11 11 ARG NE N 84.9 0.2 1 139 12 12 ASP H H 7.46 0.02 1 140 12 12 ASP HA H 4.44 0.02 1 141 12 12 ASP HB2 H 2.78 0.02 2 142 12 12 ASP HB3 H 2.78 0.02 2 143 12 12 ASP C C 178.7 0.2 1 144 12 12 ASP CA C 57.4 0.2 1 145 12 12 ASP CB C 41.1 0.2 1 146 12 12 ASP N N 117.6 0.2 1 147 13 13 LYS H H 8.08 0.02 1 148 13 13 LYS HA H 4.14 0.02 1 149 13 13 LYS HB2 H 1.75 0.02 2 150 13 13 LYS HB3 H 1.75 0.02 2 151 13 13 LYS HD2 H 1.52 0.02 2 152 13 13 LYS HD3 H 1.66 0.02 2 153 13 13 LYS HE2 H 2.89 0.02 2 154 13 13 LYS HE3 H 3.02 0.02 2 155 13 13 LYS HG2 H 1.55 0.02 2 156 13 13 LYS HG3 H 1.55 0.02 2 157 13 13 LYS C C 178.3 0.2 1 158 13 13 LYS CA C 58.0 0.2 1 159 13 13 LYS CB C 32.8 0.2 1 160 13 13 LYS CD C 28.4 0.2 1 161 13 13 LYS CE C 42.0 0.2 1 162 13 13 LYS CG C 24.6 0.2 1 163 13 13 LYS N N 117.5 0.2 1 164 14 14 MET H H 8.33 0.02 1 165 14 14 MET HA H 4.82 0.02 1 166 14 14 MET HB2 H 1.99 0.02 2 167 14 14 MET HB3 H 2.06 0.02 2 168 14 14 MET HE H 1.94 0.02 1 169 14 14 MET HG2 H 2.36 0.02 2 170 14 14 MET HG3 H 2.60 0.02 2 171 14 14 MET C C 178.3 0.2 1 172 14 14 MET CA C 53.3 0.2 1 173 14 14 MET CB C 33.7 0.2 1 174 14 14 MET CE C 20.7 0.2 1 175 14 14 MET CG C 33.5 0.2 1 176 14 14 MET N N 113.0 0.2 1 177 15 15 ARG H H 7.34 0.02 1 178 15 15 ARG HA H 4.15 0.02 1 179 15 15 ARG HB2 H 1.88 0.02 2 180 15 15 ARG HB3 H 2.02 0.02 2 181 15 15 ARG HD2 H 3.31 0.02 2 182 15 15 ARG HD3 H 3.31 0.02 2 183 15 15 ARG HE H 7.24 0.02 1 184 15 15 ARG HG2 H 1.66 0.02 2 185 15 15 ARG HG3 H 1.92 0.02 2 186 15 15 ARG C C 177.7 0.2 1 187 15 15 ARG CA C 59.1 0.2 1 188 15 15 ARG CB C 29.7 0.2 1 189 15 15 ARG CD C 43.4 0.2 1 190 15 15 ARG CG C 27.2 0.2 1 191 15 15 ARG N N 125.4 0.2 1 192 15 15 ARG NE N 84.3 0.2 1 193 16 16 GLY H H 9.05 0.02 1 194 16 16 GLY HA2 H 3.85 0.02 2 195 16 16 GLY HA3 H 4.21 0.02 2 196 16 16 GLY C C 175.4 0.2 1 197 16 16 GLY CA C 45.9 0.2 1 198 16 16 GLY N N 114.2 0.2 1 199 17 17 THR H H 7.91 0.02 1 200 17 17 THR HA H 4.34 0.02 1 201 17 17 THR HB H 4.33 0.02 1 202 17 17 THR HG1 H 6.01 0.02 1 203 17 17 THR HG2 H 1.26 0.02 1 204 17 17 THR C C 176.5 0.2 1 205 17 17 THR CA C 63.1 0.2 1 206 17 17 THR CB C 72.3 0.2 1 207 17 17 THR CG2 C 21.5 0.2 1 208 17 17 THR N N 109.3 0.2 1 209 18 18 GLY H H 8.71 0.02 1 210 18 18 GLY HA2 H 3.65 0.02 2 211 18 18 GLY HA3 H 4.30 0.02 2 212 18 18 GLY C C 173.6 0.2 1 213 18 18 GLY CA C 45.1 0.2 1 214 18 18 GLY N N 110.0 0.2 1 215 19 19 VAL H H 8.20 0.02 1 216 19 19 VAL HA H 4.46 0.02 1 217 19 19 VAL HB H 2.16 0.02 1 218 19 19 VAL HG1 H 0.76 0.02 1 219 19 19 VAL HG2 H 0.91 0.02 1 220 19 19 VAL C C 175.7 0.2 1 221 19 19 VAL CA C 61.8 0.2 1 222 19 19 VAL CB C 32.6 0.2 1 223 19 19 VAL CG1 C 20.9 0.02 1 224 19 19 VAL CG2 C 23.1 0.02 1 225 19 19 VAL N N 122.7 0.2 1 226 20 20 SER H H 8.23 0.02 1 227 20 20 SER HA H 4.76 0.02 1 228 20 20 SER HB2 H 3.88 0.02 2 229 20 20 SER HB3 H 3.88 0.02 2 230 20 20 SER C C 173.2 0.2 1 231 20 20 SER CA C 56.9 0.2 1 232 20 20 SER CB C 65.3 0.2 1 233 20 20 SER N N 121.7 0.2 1 234 21 21 VAL H H 8.69 0.02 1 235 21 21 VAL HA H 4.72 0.02 1 236 21 21 VAL HB H 1.90 0.02 1 237 21 21 VAL HG1 H 0.70 0.02 1 238 21 21 VAL HG2 H 0.65 0.02 1 239 21 21 VAL C C 175.2 0.2 1 240 21 21 VAL CA C 61.5 0.2 1 241 21 21 VAL CB C 33.6 0.2 1 242 21 21 VAL CG1 C 21.1 0.02 1 243 21 21 VAL CG2 C 20.6 0.02 1 244 21 21 VAL N N 123.8 0.2 1 245 22 22 THR H H 9.12 0.02 1 246 22 22 THR HA H 4.63 0.02 1 247 22 22 THR HB H 4.02 0.02 1 248 22 22 THR HG2 H 1.11 0.02 1 249 22 22 THR C C 172.2 0.2 1 250 22 22 THR CA C 60.7 0.2 1 251 22 22 THR CB C 72.0 0.2 1 252 22 22 THR CG2 C 21.8 0.2 1 253 22 22 THR N N 121.5 0.2 1 254 23 23 ARG H H 8.73 0.02 1 255 23 23 ARG HA H 4.93 0.02 1 256 23 23 ARG HB2 H 1.48 0.02 2 257 23 23 ARG HB3 H 1.94 0.02 2 258 23 23 ARG HD2 H 2.74 0.02 2 259 23 23 ARG HD3 H 3.25 0.02 2 260 23 23 ARG HE H 7.06 0.02 1 261 23 23 ARG HG2 H 1.53 0.02 2 262 23 23 ARG HG3 H 1.53 0.02 2 263 23 23 ARG C C 175.5 0.2 1 264 23 23 ARG CA C 52.7 0.2 1 265 23 23 ARG CB C 32.2 0.2 1 266 23 23 ARG CD C 42.3 0.2 1 267 23 23 ARG CG C 26.7 0.2 1 268 23 23 ARG N N 123.7 0.2 1 269 23 23 ARG NE N 82.3 0.2 1 270 24 24 SER H H 8.18 0.02 1 271 24 24 SER HA H 4.62 0.02 1 272 24 24 SER HB2 H 3.48 0.02 2 273 24 24 SER HB3 H 3.66 0.02 2 274 24 24 SER C C 174.8 0.2 1 275 24 24 SER CA C 56.0 0.2 1 276 24 24 SER CB C 63.2 0.2 1 277 24 24 SER N N 120.3 0.2 1 278 25 25 GLY H H 9.25 0.02 1 279 25 25 GLY HA2 H 3.67 0.02 2 280 25 25 GLY HA3 H 4.01 0.02 2 281 25 25 GLY C C 175.8 0.2 1 282 25 25 GLY CA C 46.9 0.2 1 283 25 25 GLY N N 119.1 0.2 1 284 26 26 ASP H H 9.28 0.02 1 285 26 26 ASP HA H 4.66 0.02 1 286 26 26 ASP HB2 H 2.42 0.02 2 287 26 26 ASP HB3 H 2.93 0.02 2 288 26 26 ASP C C 172.9 0.2 1 289 26 26 ASP CA C 55.5 0.2 1 290 26 26 ASP CB C 41.5 0.2 1 291 26 26 ASP N N 129.3 0.2 1 292 27 27 ASN H H 8.03 0.02 1 293 27 27 ASN HA H 5.54 0.02 1 294 27 27 ASN HB2 H 2.42 0.02 2 295 27 27 ASN HB3 H 3.02 0.02 2 296 27 27 ASN HD21 H 6.85 0.02 2 297 27 27 ASN HD22 H 7.42 0.02 2 298 27 27 ASN C C 176.4 0.2 1 299 27 27 ASN CA C 52.1 0.2 1 300 27 27 ASN CB C 39.4 0.2 1 301 27 27 ASN N N 113.8 0.2 1 302 27 27 ASN ND2 N 111.8 0.2 1 303 28 28 ILE H H 8.68 0.02 1 304 28 28 ILE HA H 4.54 0.02 1 305 28 28 ILE HB H 1.46 0.02 1 306 28 28 ILE HD1 H 0.76 0.02 1 307 28 28 ILE HG12 H 0.54 0.02 2 308 28 28 ILE HG13 H 1.54 0.02 2 309 28 28 ILE HG2 H 0.71 0.02 1 310 28 28 ILE C C 173.6 0.2 1 311 28 28 ILE CA C 60.3 0.2 1 312 28 28 ILE CB C 41.2 0.2 1 313 28 28 ILE CD1 C 15.0 0.2 1 314 28 28 ILE CG1 C 27.8 0.2 1 315 28 28 ILE CG2 C 17.8 0.2 1 316 28 28 ILE N N 121.6 0.2 1 317 29 29 ILE H H 9.25 0.02 1 318 29 29 ILE HA H 5.02 0.02 1 319 29 29 ILE HB H 1.66 0.02 1 320 29 29 ILE HD1 H 0.75 0.02 1 321 29 29 ILE HG12 H 1.20 0.02 2 322 29 29 ILE HG13 H 1.32 0.02 2 323 29 29 ILE HG2 H 0.66 0.02 1 324 29 29 ILE C C 176.1 0.2 1 325 29 29 ILE CA C 61.0 0.2 1 326 29 29 ILE CB C 40.3 0.2 1 327 29 29 ILE CD1 C 15.3 0.2 1 328 29 29 ILE CG1 C 29.0 0.2 1 329 29 29 ILE CG2 C 18.5 0.2 1 330 29 29 ILE N N 127.5 0.2 1 331 30 30 LEU H H 9.74 0.02 1 332 30 30 LEU HA H 5.27 0.02 1 333 30 30 LEU HB2 H 1.16 0.02 2 334 30 30 LEU HB3 H 1.93 0.02 2 335 30 30 LEU HD1 H 0.85 0.02 1 336 30 30 LEU HD2 H 0.84 0.02 1 337 30 30 LEU HG H 1.65 0.02 1 338 30 30 LEU C C 175.0 0.2 1 339 30 30 LEU CA C 53.1 0.2 1 340 30 30 LEU CB C 42.7 0.2 1 341 30 30 LEU CD1 C 26.4 0.02 1 342 30 30 LEU CD2 C 26.7 0.02 1 343 30 30 LEU CG C 27.9 0.2 1 344 30 30 LEU N N 128.5 0.2 1 345 31 31 ASN H H 8.59 0.02 1 346 31 31 ASN HA H 4.91 0.02 1 347 31 31 ASN HB2 H 2.48 0.02 2 348 31 31 ASN HB3 H 3.09 0.02 2 349 31 31 ASN HD21 H 7.37 0.02 1 350 31 31 ASN HD22 H 6.09 0.02 1 351 31 31 ASN C C 173.6 0.2 1 352 31 31 ASN CA C 52.4 0.2 1 353 31 31 ASN CB C 39.9 0.2 1 354 31 31 ASN N N 122.3 0.2 1 355 31 31 ASN ND2 N 107.2 0.2 1 356 32 32 MET H H 9.00 0.02 1 357 32 32 MET HA H 4.95 0.02 1 358 32 32 MET HB2 H 1.84 0.02 2 359 32 32 MET HB3 H 2.45 0.02 2 360 32 32 MET HE H 1.90 0.02 1 361 32 32 MET HG2 H 2.39 0.02 2 362 32 32 MET HG3 H 2.39 0.02 2 363 32 32 MET CA C 52.0 0.2 1 364 32 32 MET CB C 33.0 0.2 1 365 32 32 MET CE C 17.2 0.2 1 366 32 32 MET CG C 31.4 0.2 1 367 32 32 MET N N 123.4 0.2 1 368 33 33 PRO HA H 4.60 0.02 1 369 33 33 PRO HB2 H 2.07 0.02 2 370 33 33 PRO HB3 H 2.64 0.02 2 371 33 33 PRO HD2 H 3.42 0.02 2 372 33 33 PRO HD3 H 4.35 0.02 2 373 33 33 PRO HG2 H 2.13 0.02 2 374 33 33 PRO HG3 H 2.13 0.02 2 375 33 33 PRO C C 179.2 0.2 1 376 33 33 PRO CA C 63.2 0.2 1 377 33 33 PRO CB C 32.4 0.2 1 378 33 33 PRO CD C 51.6 0.2 1 379 33 33 PRO CG C 27.8 0.2 1 380 34 34 ASN H H 9.64 0.02 1 381 34 34 ASN HA H 4.68 0.02 1 382 34 34 ASN HB2 H 2.80 0.02 2 383 34 34 ASN HB3 H 2.98 0.02 2 384 34 34 ASN HD21 H 7.73 0.02 2 385 34 34 ASN HD22 H 6.63 0.02 2 386 34 34 ASN C C 178.3 0.2 1 387 34 34 ASN CA C 56.5 0.2 1 388 34 34 ASN CB C 37.8 0.2 1 389 34 34 ASN N N 127.6 0.2 1 390 34 34 ASN ND2 N 107.7 0.2 1 391 35 35 ASN H H 8.84 0.02 1 392 35 35 ASN HA H 4.70 0.02 1 393 35 35 ASN HB2 H 2.86 0.02 2 394 35 35 ASN HB3 H 3.04 0.02 2 395 35 35 ASN HD21 H 6.86 0.02 2 396 35 35 ASN HD22 H 7.68 0.02 2 397 35 35 ASN CA C 55.8 0.2 1 398 35 35 ASN CB C 37.3 0.2 1 399 35 35 ASN N N 114.9 0.2 1 400 35 35 ASN ND2 N 111.9 0.2 1 401 36 36 VAL H H 7.17 0.02 1 402 36 36 VAL HA H 4.48 0.02 1 403 36 36 VAL HB H 2.43 0.02 1 404 36 36 VAL HG1 H 0.92 0.02 1 405 36 36 VAL HG2 H 0.94 0.02 1 406 36 36 VAL C C 175.4 0.2 1 407 36 36 VAL CA C 61.5 0.2 1 408 36 36 VAL CB C 31.8 0.2 1 409 36 36 VAL CG1 C 21.3 0.02 1 410 36 36 VAL CG2 C 19.6 0.02 1 411 36 36 VAL N N 112.1 0.2 1 412 37 37 THR H H 7.47 0.02 1 413 37 37 THR HA H 3.94 0.02 1 414 37 37 THR HB H 3.44 0.02 1 415 37 37 THR HG2 H 0.37 0.02 1 416 37 37 THR C C 173.4 0.2 1 417 37 37 THR CA C 64.4 0.2 1 418 37 37 THR CB C 70.3 0.2 1 419 37 37 THR CG2 C 21.8 0.2 1 420 37 37 THR N N 113.4 0.2 1 421 38 38 PHE H H 8.48 0.02 1 422 38 38 PHE HA H 5.10 0.02 1 423 38 38 PHE HB2 H 2.72 0.02 2 424 38 38 PHE HB3 H 3.25 0.02 2 425 38 38 PHE HD1 H 7.01 0.02 3 426 38 38 PHE HD2 H 7.01 0.02 3 427 38 38 PHE HE1 H 7.22 0.02 3 428 38 38 PHE HE2 H 7.22 0.02 3 429 38 38 PHE HZ H 7.37 0.02 1 430 38 38 PHE C C 175.7 0.2 1 431 38 38 PHE CA C 57.5 0.2 1 432 38 38 PHE CB C 43.2 0.2 1 433 38 38 PHE CD1 C 132.2 0.02 3 434 38 38 PHE CD2 C 132.2 0.02 3 435 38 38 PHE CE1 C 131.1 0.02 3 436 38 38 PHE CE2 C 131.1 0.02 3 437 38 38 PHE CZ C 130.2 0.2 1 438 38 38 PHE N N 118.2 0.2 1 439 39 39 ASP H H 8.56 0.02 1 440 39 39 ASP HA H 4.57 0.02 1 441 39 39 ASP HB2 H 2.53 0.02 2 442 39 39 ASP HB3 H 2.73 0.02 2 443 39 39 ASP CA C 54.3 0.2 1 444 39 39 ASP CB C 41.6 0.2 1 445 39 39 ASP N N 119.7 0.2 1 446 40 40 SER H H 8.77 0.02 1 447 40 40 SER HA H 4.11 0.02 1 448 40 40 SER HB2 H 3.92 0.02 2 449 40 40 SER HB3 H 3.98 0.02 2 450 40 40 SER C C 175.3 0.2 1 451 40 40 SER CA C 59.9 0.2 1 452 40 40 SER CB C 62.5 0.2 1 453 40 40 SER N N 119.6 0.2 1 454 41 41 SER H H 8.51 0.02 1 455 41 41 SER HA H 4.45 0.02 1 456 41 41 SER HB2 H 3.95 0.02 2 457 41 41 SER HB3 H 3.95 0.02 2 458 41 41 SER C C 174.0 0.2 1 459 41 41 SER CA C 58.3 0.2 1 460 41 41 SER CB C 63.3 0.2 1 461 41 41 SER N N 116.2 0.2 1 462 42 42 SER H H 7.95 0.02 1 463 42 42 SER HA H 4.69 0.02 1 464 42 42 SER HB2 H 3.86 0.02 2 465 42 42 SER HB3 H 4.08 0.02 2 466 42 42 SER C C 173.2 0.2 1 467 42 42 SER CA C 57.8 0.2 1 468 42 42 SER CB C 66.0 0.2 1 469 42 42 SER N N 116.6 0.2 1 470 43 43 ALA H H 8.52 0.02 1 471 43 43 ALA HA H 4.15 0.02 1 472 43 43 ALA HB H 1.15 0.02 1 473 43 43 ALA C C 175.9 0.2 1 474 43 43 ALA CA C 51.1 0.2 1 475 43 43 ALA CB C 18.6 0.2 1 476 43 43 ALA N N 122.2 0.2 1 477 44 44 THR H H 8.41 0.02 1 478 44 44 THR HA H 4.40 0.02 1 479 44 44 THR HB H 4.11 0.02 1 480 44 44 THR HG2 H 1.24 0.02 1 481 44 44 THR C C 174.0 0.2 1 482 44 44 THR CA C 62.1 0.2 1 483 44 44 THR CB C 69.9 0.2 1 484 44 44 THR CG2 C 22.0 0.2 1 485 44 44 THR N N 117.6 0.2 1 486 45 45 LEU H H 8.84 0.02 1 487 45 45 LEU HA H 4.26 0.02 1 488 45 45 LEU HB2 H 1.26 0.02 2 489 45 45 LEU HB3 H 1.58 0.02 2 490 45 45 LEU HD1 H 0.68 0.02 1 491 45 45 LEU HD2 H 0.27 0.02 1 492 45 45 LEU HG H 1.61 0.02 1 493 45 45 LEU C C 178.4 0.2 1 494 45 45 LEU CA C 55.5 0.2 1 495 45 45 LEU CB C 42.1 0.2 1 496 45 45 LEU CD1 C 26.8 0.02 1 497 45 45 LEU CD2 C 24.9 0.02 1 498 45 45 LEU CG C 26.8 0.2 1 499 45 45 LEU N N 127.7 0.2 1 500 46 46 LYS H H 8.44 0.02 1 501 46 46 LYS HA H 4.64 0.02 1 502 46 46 LYS HB2 H 1.62 0.02 2 503 46 46 LYS HB3 H 1.80 0.02 2 504 46 46 LYS HD2 H 1.52 0.02 2 505 46 46 LYS HD3 H 1.52 0.02 2 506 46 46 LYS HE2 H 2.87 0.02 2 507 46 46 LYS HE3 H 2.87 0.02 2 508 46 46 LYS HG2 H 1.14 0.02 2 509 46 46 LYS HG3 H 1.26 0.02 2 510 46 46 LYS CA C 54.4 0.2 1 511 46 46 LYS CB C 32.0 0.2 1 512 46 46 LYS CD C 32.0 0.2 1 513 46 46 LYS CE C 41.8 0.2 1 514 46 46 LYS CG C 24.9 0.2 1 515 46 46 LYS N N 123.4 0.2 1 516 47 47 PRO HA H 4.23 0.02 1 517 47 47 PRO HB2 H 1.93 0.02 2 518 47 47 PRO HB3 H 2.36 0.02 2 519 47 47 PRO HD2 H 3.78 0.02 2 520 47 47 PRO HD3 H 3.92 0.02 2 521 47 47 PRO HG2 H 2.02 0.02 2 522 47 47 PRO HG3 H 2.19 0.02 2 523 47 47 PRO C C 178.9 0.2 1 524 47 47 PRO CA C 66.4 0.2 1 525 47 47 PRO CB C 31.3 0.2 1 526 47 47 PRO CD C 50.1 0.2 1 527 47 47 PRO CG C 27.9 0.2 1 528 48 48 ALA H H 8.58 0.02 1 529 48 48 ALA HA H 4.19 0.02 1 530 48 48 ALA HB H 1.41 0.02 1 531 48 48 ALA C C 180.5 0.2 1 532 48 48 ALA CA C 55.3 0.2 1 533 48 48 ALA CB C 18.7 0.2 1 534 48 48 ALA N N 117.8 0.2 1 535 49 49 GLY H H 7.23 0.02 1 536 49 49 GLY HA2 H 3.88 0.02 2 537 49 49 GLY HA3 H 3.88 0.02 2 538 49 49 GLY C C 175.2 0.2 1 539 49 49 GLY CA C 47.3 0.2 1 540 49 49 GLY N N 105.6 0.2 1 541 50 50 ALA H H 8.19 0.02 1 542 50 50 ALA HA H 3.93 0.02 1 543 50 50 ALA HB H 1.39 0.02 1 544 50 50 ALA C C 180.4 0.2 1 545 50 50 ALA CA C 55.4 0.2 1 546 50 50 ALA CB C 17.7 0.2 1 547 50 50 ALA N N 123.7 0.2 1 548 51 51 ASN H H 8.46 0.02 1 549 51 51 ASN HA H 4.40 0.02 1 550 51 51 ASN HB2 H 2.88 0.02 2 551 51 51 ASN HB3 H 2.88 0.02 2 552 51 51 ASN HD21 H 6.93 0.02 1 553 51 51 ASN HD22 H 7.77 0.02 1 554 51 51 ASN C C 178.8 0.2 1 555 51 51 ASN CA C 56.6 0.2 1 556 51 51 ASN CB C 38.3 0.2 1 557 51 51 ASN N N 117.7 0.2 1 558 51 51 ASN ND2 N 113.2 0.2 1 559 52 52 THR H H 8.45 0.02 1 560 52 52 THR HA H 3.90 0.02 1 561 52 52 THR HB H 4.28 0.02 1 562 52 52 THR HG1 H 5.52 0.02 1 563 52 52 THR HG2 H 1.15 0.02 1 564 52 52 THR C C 176.8 0.2 1 565 52 52 THR CA C 66.9 0.2 1 566 52 52 THR CB C 68.1 0.2 1 567 52 52 THR CG2 C 23.2 0.2 1 568 52 52 THR N N 120.9 0.2 1 569 53 53 LEU H H 8.12 0.02 1 570 53 53 LEU HA H 3.90 0.02 1 571 53 53 LEU HB2 H 1.23 0.02 2 572 53 53 LEU HB3 H 1.93 0.02 2 573 53 53 LEU HD1 H 0.84 0.02 1 574 53 53 LEU HD2 H 0.78 0.02 1 575 53 53 LEU HG H 1.74 0.02 1 576 53 53 LEU C C 178.7 0.2 1 577 53 53 LEU CA C 57.9 0.2 1 578 53 53 LEU CB C 41.1 0.2 1 579 53 53 LEU CD1 C 27.5 0.02 1 580 53 53 LEU CD2 C 23.6 0.02 1 581 53 53 LEU CG C 27.8 0.2 1 582 53 53 LEU N N 120.5 0.2 1 583 54 54 THR H H 8.15 0.02 1 584 54 54 THR HA H 3.92 0.02 1 585 54 54 THR HB H 4.35 0.02 1 586 54 54 THR HG1 H 5.26 0.02 1 587 54 54 THR HG2 H 1.20 0.02 1 588 54 54 THR C C 176.5 0.2 1 589 54 54 THR CA C 67.0 0.2 1 590 54 54 THR CB C 68.3 0.2 1 591 54 54 THR CG2 C 21.8 0.2 1 592 54 54 THR N N 119.0 0.2 1 593 55 55 GLY H H 7.46 0.02 1 594 55 55 GLY HA2 H 3.85 0.02 2 595 55 55 GLY HA3 H 3.85 0.02 2 596 55 55 GLY C C 175.6 0.2 1 597 55 55 GLY CA C 47.5 0.2 1 598 55 55 GLY N N 109.6 0.2 1 599 56 56 VAL H H 7.73 0.02 1 600 56 56 VAL HA H 3.35 0.02 1 601 56 56 VAL HB H 2.17 0.02 1 602 56 56 VAL HG1 H 0.76 0.02 1 603 56 56 VAL HG2 H 0.94 0.02 1 604 56 56 VAL C C 178.0 0.2 1 605 56 56 VAL CA C 66.7 0.2 1 606 56 56 VAL CB C 31.8 0.2 1 607 56 56 VAL CG1 C 21.4 0.02 1 608 56 56 VAL CG2 C 23.4 0.02 1 609 56 56 VAL N N 119.8 0.2 1 610 57 57 ALA H H 8.70 0.02 1 611 57 57 ALA HA H 3.69 0.02 1 612 57 57 ALA HB H 1.46 0.02 1 613 57 57 ALA C C 178.3 0.2 1 614 57 57 ALA CA C 55.5 0.2 1 615 57 57 ALA CB C 18.3 0.2 1 616 57 57 ALA N N 120.2 0.2 1 617 58 58 MET H H 7.91 0.02 1 618 58 58 MET HA H 4.04 0.02 1 619 58 58 MET HB2 H 2.17 0.02 2 620 58 58 MET HB3 H 2.30 0.02 2 621 58 58 MET HE H 2.09 0.02 1 622 58 58 MET HG2 H 2.71 0.02 2 623 58 58 MET HG3 H 2.84 0.02 2 624 58 58 MET C C 179.6 0.2 1 625 58 58 MET CA C 59.2 0.2 1 626 58 58 MET CB C 32.3 0.2 1 627 58 58 MET CE C 17.1 0.2 1 628 58 58 MET CG C 32.1 0.2 1 629 58 58 MET N N 114.9 0.2 1 630 59 59 VAL H H 7.24 0.02 1 631 59 59 VAL HA H 3.86 0.02 1 632 59 59 VAL HB H 2.18 0.02 1 633 59 59 VAL HG1 H 0.99 0.02 1 634 59 59 VAL HG2 H 0.97 0.02 1 635 59 59 VAL C C 177.0 0.2 1 636 59 59 VAL CA C 66.8 0.2 1 637 59 59 VAL CB C 31.9 0.2 1 638 59 59 VAL CG1 C 21.6 0.02 1 639 59 59 VAL CG2 C 22.7 0.02 1 640 59 59 VAL N N 120.4 0.2 1 641 60 60 LEU H H 8.06 0.02 1 642 60 60 LEU HA H 4.53 0.02 1 643 60 60 LEU HB2 H 1.32 0.02 2 644 60 60 LEU HB3 H 1.77 0.02 2 645 60 60 LEU HD1 H 0.80 0.02 1 646 60 60 LEU HD2 H 0.80 0.02 1 647 60 60 LEU HG H 1.94 0.02 1 648 60 60 LEU C C 181.0 0.2 1 649 60 60 LEU CA C 57.0 0.2 1 650 60 60 LEU CB C 41.7 0.2 1 651 60 60 LEU CD1 C 26.4 0.02 1 652 60 60 LEU CD2 C 24.8 0.02 1 653 60 60 LEU CG C 27.5 0.2 1 654 60 60 LEU N N 118.4 0.2 1 655 61 61 LYS H H 8.32 0.02 1 656 61 61 LYS HA H 4.02 0.02 1 657 61 61 LYS HB2 H 1.76 0.02 2 658 61 61 LYS HB3 H 1.76 0.02 2 659 61 61 LYS HD2 H 1.66 0.02 2 660 61 61 LYS HD3 H 1.71 0.02 2 661 61 61 LYS HE2 H 2.77 0.02 2 662 61 61 LYS HE3 H 2.99 0.02 2 663 61 61 LYS HG2 H 1.37 0.02 2 664 61 61 LYS HG3 H 1.58 0.02 2 665 61 61 LYS C C 177.6 0.2 1 666 61 61 LYS CA C 58.9 0.2 1 667 61 61 LYS CB C 32.7 0.2 1 668 61 61 LYS CD C 29.2 0.2 1 669 61 61 LYS CE C 42.0 0.2 1 670 61 61 LYS CG C 25.9 0.2 1 671 61 61 LYS N N 117.7 0.2 1 672 62 62 GLU H H 7.42 0.02 1 673 62 62 GLU HA H 3.84 0.02 1 674 62 62 GLU HB2 H 1.85 0.02 2 675 62 62 GLU HB3 H 1.96 0.02 2 676 62 62 GLU HG2 H 1.57 0.02 2 677 62 62 GLU HG3 H 2.11 0.02 2 678 62 62 GLU C C 175.8 0.2 1 679 62 62 GLU CA C 58.2 0.2 1 680 62 62 GLU CB C 29.8 0.2 1 681 62 62 GLU CG C 36.2 0.2 1 682 62 62 GLU N N 120.7 0.2 1 683 63 63 TYR H H 7.45 0.02 1 684 63 63 TYR HA H 4.70 0.02 1 685 63 63 TYR HB2 H 2.51 0.02 2 686 63 63 TYR HB3 H 2.51 0.02 2 687 63 63 TYR HD1 H 6.89 0.02 3 688 63 63 TYR HD2 H 6.89 0.02 3 689 63 63 TYR HE1 H 6.51 0.02 3 690 63 63 TYR HE2 H 6.51 0.02 3 691 63 63 TYR CA C 55.2 0.2 1 692 63 63 TYR CB C 37.3 0.2 1 693 63 63 TYR CD1 C 133.8 0.02 3 694 63 63 TYR CD2 C 133.8 0.02 3 695 63 63 TYR CE1 C 117.1 0.02 3 696 63 63 TYR CE2 C 117.1 0.02 3 697 63 63 TYR N N 116.0 0.2 1 698 64 64 PRO HA H 4.68 0.02 1 699 64 64 PRO HB2 H 2.06 0.02 2 700 64 64 PRO HB3 H 2.28 0.02 2 701 64 64 PRO HD2 H 3.39 0.02 2 702 64 64 PRO HD3 H 3.69 0.02 2 703 64 64 PRO HG2 H 1.86 0.02 2 704 64 64 PRO HG3 H 2.01 0.02 2 705 64 64 PRO C C 178.6 0.2 1 706 64 64 PRO CA C 64.0 0.2 1 707 64 64 PRO CB C 32.4 0.2 1 708 64 64 PRO CD C 50.4 0.2 1 709 64 64 PRO CG C 27.4 0.2 1 710 65 65 LYS H H 8.07 0.02 1 711 65 65 LYS HA H 4.58 0.02 1 712 65 65 LYS HB2 H 1.70 0.02 2 713 65 65 LYS HB3 H 1.85 0.02 2 714 65 65 LYS HD2 H 1.53 0.02 2 715 65 65 LYS HD3 H 1.53 0.02 2 716 65 65 LYS HE2 H 2.87 0.02 2 717 65 65 LYS HE3 H 2.87 0.02 2 718 65 65 LYS HG2 H 1.30 0.02 2 719 65 65 LYS HG3 H 1.38 0.02 2 720 65 65 LYS C C 176.8 0.2 1 721 65 65 LYS CA C 55.0 0.2 1 722 65 65 LYS CB C 29.5 0.2 1 723 65 65 LYS CD C 29.1 0.2 1 724 65 65 LYS CE C 41.9 0.2 1 725 65 65 LYS CG C 25.0 0.2 1 726 65 65 LYS N N 121.5 0.2 1 727 66 66 THR H H 7.88 0.02 1 728 66 66 THR HA H 5.06 0.02 1 729 66 66 THR HB H 4.23 0.02 1 730 66 66 THR HG1 H 6.36 0.02 1 731 66 66 THR HG2 H 1.27 0.02 1 732 66 66 THR C C 173.3 0.2 1 733 66 66 THR CA C 60.1 0.2 1 734 66 66 THR CB C 72.0 0.2 1 735 66 66 THR CG2 C 22.9 0.2 1 736 66 66 THR N N 110.7 0.2 1 737 67 67 ALA H H 9.22 0.02 1 738 67 67 ALA HA H 4.70 0.02 1 739 67 67 ALA HB H 1.37 0.02 1 740 67 67 ALA C C 176.3 0.2 1 741 67 67 ALA CA C 50.8 0.2 1 742 67 67 ALA CB C 20.5 0.2 1 743 67 67 ALA N N 125.9 0.2 1 744 68 68 VAL H H 8.63 0.02 1 745 68 68 VAL HA H 4.64 0.02 1 746 68 68 VAL HB H 1.95 0.02 1 747 68 68 VAL HG1 H 0.60 0.02 1 748 68 68 VAL HG2 H 0.69 0.02 1 749 68 68 VAL C C 174.3 0.2 1 750 68 68 VAL CA C 61.0 0.2 1 751 68 68 VAL CB C 33.5 0.2 1 752 68 68 VAL CG1 C 21.5 0.02 1 753 68 68 VAL CG2 C 20.7 0.02 1 754 68 68 VAL N N 120.1 0.2 1 755 69 69 ASN H H 9.07 0.02 1 756 69 69 ASN HA H 5.49 0.02 1 757 69 69 ASN HB2 H 2.68 0.02 2 758 69 69 ASN HB3 H 2.68 0.02 2 759 69 69 ASN HD21 H 7.58 0.02 1 760 69 69 ASN HD22 H 6.72 0.02 1 761 69 69 ASN C C 174.4 0.2 1 762 69 69 ASN CA C 51.8 0.2 1 763 69 69 ASN CB C 41.2 0.2 1 764 69 69 ASN N N 127.2 0.2 1 765 69 69 ASN ND2 N 111.1 0.2 1 766 70 70 VAL H H 9.15 0.02 1 767 70 70 VAL HA H 4.67 0.02 1 768 70 70 VAL HB H 2.20 0.02 1 769 70 70 VAL HG1 H 0.96 0.02 1 770 70 70 VAL HG2 H 0.79 0.02 1 771 70 70 VAL C C 174.2 0.2 1 772 70 70 VAL CA C 61.9 0.2 1 773 70 70 VAL CB C 32.8 0.2 1 774 70 70 VAL CG1 C 22.9 0.02 1 775 70 70 VAL CG2 C 20.9 0.02 1 776 70 70 VAL N N 127.1 0.2 1 777 71 71 ILE H H 9.12 0.02 1 778 71 71 ILE HA H 5.24 0.02 1 779 71 71 ILE HB H 1.65 0.02 1 780 71 71 ILE HD1 H 0.75 0.02 1 781 71 71 ILE HG12 H 0.83 0.02 2 782 71 71 ILE HG13 H 1.50 0.02 2 783 71 71 ILE HG2 H 0.20 0.02 1 784 71 71 ILE C C 175.5 0.2 1 785 71 71 ILE CA C 59.5 0.2 1 786 71 71 ILE CB C 40.4 0.2 1 787 71 71 ILE CD1 C 12.9 0.2 1 788 71 71 ILE CG1 C 27.6 0.2 1 789 71 71 ILE CG2 C 17.1 0.2 1 790 71 71 ILE N N 126.2 0.2 1 791 72 72 GLY H H 8.51 0.02 1 792 72 72 GLY HA2 H 3.77 0.02 2 793 72 72 GLY HA3 H 4.92 0.02 2 794 72 72 GLY C C 171.5 0.2 1 795 72 72 GLY CA C 44.7 0.2 1 796 72 72 GLY N N 112.0 0.2 1 797 73 73 TYR H H 8.96 0.02 1 798 73 73 TYR HA H 5.50 0.02 1 799 73 73 TYR HB2 H 2.78 0.02 2 800 73 73 TYR HB3 H 3.63 0.02 2 801 73 73 TYR HE1 H 6.40 0.02 3 802 73 73 TYR HE2 H 6.40 0.02 3 803 73 73 TYR C C 176.5 0.2 1 804 73 73 TYR CA C 57.3 0.2 1 805 73 73 TYR CB C 44.8 0.2 1 806 73 73 TYR N N 121.2 0.2 1 807 74 74 THR H H 8.85 0.02 1 808 74 74 THR HA H 4.61 0.02 1 809 74 74 THR HB H 4.42 0.02 1 810 74 74 THR HG2 H 0.99 0.02 1 811 74 74 THR C C 174.4 0.2 1 812 74 74 THR CA C 60.9 0.2 1 813 74 74 THR CB C 72.1 0.2 1 814 74 74 THR CG2 C 21.2 0.2 1 815 74 74 THR N N 112.2 0.2 1 816 75 75 ASP H H 7.73 0.02 1 817 75 75 ASP HA H 4.84 0.02 1 818 75 75 ASP HB2 H 3.22 0.02 2 819 75 75 ASP HB3 H 3.40 0.02 2 820 75 75 ASP C C 174.7 0.2 1 821 75 75 ASP CA C 54.1 0.2 1 822 75 75 ASP CB C 41.3 0.2 1 823 75 75 ASP N N 115.3 0.2 1 824 76 76 SER H H 7.21 0.02 1 825 76 76 SER HA H 4.45 0.02 1 826 76 76 SER HB2 H 3.70 0.02 2 827 76 76 SER HB3 H 4.19 0.02 2 828 76 76 SER C C 175.8 0.2 1 829 76 76 SER CA C 58.3 0.2 1 830 76 76 SER CB C 63.9 0.2 1 831 76 76 SER N N 108.2 0.2 1 832 77 77 THR H H 8.15 0.02 1 833 77 77 THR HA H 4.28 0.02 1 834 77 77 THR HB H 4.21 0.02 1 835 77 77 THR HG2 H 1.20 0.02 1 836 77 77 THR C C 174.7 0.2 1 837 77 77 THR CA C 63.3 0.2 1 838 77 77 THR CB C 69.8 0.2 1 839 77 77 THR CG2 C 22.0 0.2 1 840 77 77 THR N N 118.5 0.2 1 841 78 78 GLY H H 8.52 0.02 1 842 78 78 GLY HA2 H 3.73 0.02 2 843 78 78 GLY HA3 H 4.33 0.02 2 844 78 78 GLY C C 174.5 0.2 1 845 78 78 GLY CA C 44.3 0.2 1 846 78 78 GLY N N 110.9 0.2 1 847 79 79 GLY H H 8.30 0.02 1 848 79 79 GLY HA2 H 3.95 0.02 2 849 79 79 GLY HA3 H 3.95 0.02 2 850 79 79 GLY C C 174.1 0.2 1 851 79 79 GLY CA C 45.6 0.2 1 852 79 79 GLY N N 108.0 0.2 1 853 80 80 HIS H H 8.78 0.02 1 854 80 80 HIS HA H 4.13 0.02 1 855 80 80 HIS HB2 H 3.10 0.02 2 856 80 80 HIS HB3 H 3.27 0.02 2 857 80 80 HIS HD2 H 7.06 0.02 1 858 80 80 HIS C C 176.9 0.2 1 859 80 80 HIS CA C 61.2 0.2 1 860 80 80 HIS CB C 30.3 0.2 1 861 80 80 HIS CD2 C 119.6 0.2 1 862 80 80 HIS N N 124.7 0.2 1 863 81 81 ASP H H 8.69 0.02 1 864 81 81 ASP HA H 4.20 0.02 1 865 81 81 ASP HB2 H 2.66 0.02 2 866 81 81 ASP HB3 H 2.66 0.02 2 867 81 81 ASP C C 178.8 0.2 1 868 81 81 ASP CA C 57.6 0.2 1 869 81 81 ASP CB C 39.8 0.2 1 870 81 81 ASP N N 117.9 0.2 1 871 82 82 LEU H H 7.87 0.02 1 872 82 82 LEU HA H 4.02 0.02 1 873 82 82 LEU HB2 H 1.58 0.02 2 874 82 82 LEU HB3 H 1.63 0.02 2 875 82 82 LEU HD1 H 0.92 0.02 1 876 82 82 LEU HD2 H 0.88 0.02 1 877 82 82 LEU HG H 1.56 0.02 1 878 82 82 LEU C C 178.6 0.2 1 879 82 82 LEU CA C 57.9 0.2 1 880 82 82 LEU CB C 41.0 0.2 1 881 82 82 LEU CD1 C 24.1 0.02 1 882 82 82 LEU CD2 C 24.7 0.02 1 883 82 82 LEU CG C 27.0 0.2 1 884 82 82 LEU N N 122.0 0.2 1 885 83 83 ASN H H 7.98 0.02 1 886 83 83 ASN HA H 4.56 0.02 1 887 83 83 ASN HB2 H 2.62 0.02 2 888 83 83 ASN HB3 H 2.91 0.02 2 889 83 83 ASN HD21 H 6.89 0.02 2 890 83 83 ASN HD22 H 7.02 0.02 2 891 83 83 ASN C C 179.8 0.2 1 892 83 83 ASN CA C 55.4 0.2 1 893 83 83 ASN CB C 37.7 0.2 1 894 83 83 ASN N N 117.7 0.2 1 895 83 83 ASN ND2 N 112.0 0.2 1 896 84 84 MET H H 8.44 0.02 1 897 84 84 MET HA H 3.91 0.02 1 898 84 84 MET HB2 H 1.99 0.02 2 899 84 84 MET HB3 H 2.16 0.02 2 900 84 84 MET HE H 2.02 0.02 1 901 84 84 MET HG2 H 2.21 0.02 2 902 84 84 MET HG3 H 2.44 0.02 2 903 84 84 MET C C 178.8 0.2 1 904 84 84 MET CA C 57.9 0.2 1 905 84 84 MET CB C 29.7 0.2 1 906 84 84 MET CE C 16.4 0.2 1 907 84 84 MET CG C 31.5 0.2 1 908 84 84 MET N N 121.5 0.2 1 909 85 85 ARG H H 7.88 0.02 1 910 85 85 ARG HA H 4.08 0.02 1 911 85 85 ARG HB2 H 1.88 0.02 2 912 85 85 ARG HB3 H 1.88 0.02 2 913 85 85 ARG HD2 H 3.17 0.02 2 914 85 85 ARG HD3 H 3.17 0.02 2 915 85 85 ARG HE H 7.26 0.02 1 916 85 85 ARG HG2 H 1.55 0.02 2 917 85 85 ARG HG3 H 1.70 0.02 2 918 85 85 ARG C C 178.8 0.2 1 919 85 85 ARG CA C 59.6 0.2 1 920 85 85 ARG CB C 30.2 0.2 1 921 85 85 ARG CD C 43.5 0.2 1 922 85 85 ARG CG C 27.4 0.2 1 923 85 85 ARG N N 121.5 0.2 1 924 85 85 ARG NE N 84.3 0.2 1 925 86 86 LEU H H 8.95 0.02 1 926 86 86 LEU HA H 4.10 0.02 1 927 86 86 LEU HB2 H 1.41 0.02 2 928 86 86 LEU HB3 H 1.68 0.02 2 929 86 86 LEU HD1 H 0.75 0.02 2 930 86 86 LEU HD2 H 0.75 0.02 2 931 86 86 LEU HG H 1.46 0.02 1 932 86 86 LEU C C 179.6 0.2 1 933 86 86 LEU CA C 57.6 0.2 1 934 86 86 LEU CB C 42.0 0.2 1 935 86 86 LEU CD1 C 24.1 0.02 2 936 86 86 LEU CD2 C 23.9 0.02 2 937 86 86 LEU CG C 27.1 0.2 1 938 86 86 LEU N N 120.4 0.2 1 939 87 87 SER H H 8.01 0.02 1 940 87 87 SER HA H 3.92 0.02 1 941 87 87 SER HB2 H 3.73 0.02 2 942 87 87 SER HB3 H 3.73 0.02 2 943 87 87 SER C C 176.0 0.2 1 944 87 87 SER CA C 62.1 0.2 1 945 87 87 SER CB C 62.1 0.2 1 946 87 87 SER N N 113.0 0.2 1 947 88 88 GLN H H 7.58 0.02 1 948 88 88 GLN HA H 3.72 0.02 1 949 88 88 GLN HB2 H 2.28 0.02 2 950 88 88 GLN HB3 H 2.28 0.02 2 951 88 88 GLN HE21 H 7.66 0.02 1 952 88 88 GLN HE22 H 6.07 0.02 1 953 88 88 GLN HG2 H 2.23 0.02 2 954 88 88 GLN HG3 H 2.35 0.02 2 955 88 88 GLN C C 177.0 0.2 1 956 88 88 GLN CA C 58.5 0.2 1 957 88 88 GLN CB C 28.7 0.2 1 958 88 88 GLN CG C 33.2 0.2 1 959 88 88 GLN N N 124.6 0.2 1 960 88 88 GLN NE2 N 114.9 0.2 1 961 89 89 GLN H H 8.33 0.02 1 962 89 89 GLN HA H 4.14 0.02 1 963 89 89 GLN HB2 H 1.89 0.02 2 964 89 89 GLN HB3 H 2.19 0.02 2 965 89 89 GLN HE21 H 7.38 0.02 1 966 89 89 GLN HE22 H 6.64 0.02 1 967 89 89 GLN HG2 H 2.34 0.02 2 968 89 89 GLN HG3 H 2.59 0.02 2 969 89 89 GLN C C 180.1 0.2 1 970 89 89 GLN CA C 59.0 0.2 1 971 89 89 GLN CB C 28.5 0.2 1 972 89 89 GLN CG C 34.1 0.2 1 973 89 89 GLN N N 118.9 0.2 1 974 89 89 GLN NE2 N 110.0 0.2 1 975 90 90 ARG H H 8.33 0.02 1 976 90 90 ARG HA H 3.65 0.02 1 977 90 90 ARG HB2 H 1.38 0.02 2 978 90 90 ARG HB3 H 1.53 0.02 2 979 90 90 ARG HD2 H 2.22 0.02 2 980 90 90 ARG HD3 H 2.41 0.02 2 981 90 90 ARG HE H 5.94 0.02 1 982 90 90 ARG HG2 H 1.32 0.02 2 983 90 90 ARG HG3 H 0.07 0.02 2 984 90 90 ARG C C 177.7 0.2 1 985 90 90 ARG CA C 59.8 0.2 1 986 90 90 ARG CB C 29.5 0.2 1 987 90 90 ARG CD C 43.2 0.2 1 988 90 90 ARG CG C 28.9 0.2 1 989 90 90 ARG N N 119.1 0.2 1 990 90 90 ARG NE N 85.2 0.2 1 991 91 91 ALA H H 7.67 0.02 1 992 91 91 ALA HA H 3.88 0.02 1 993 91 91 ALA HB H 1.40 0.02 1 994 91 91 ALA C C 179.4 0.2 1 995 91 91 ALA CA C 55.8 0.2 1 996 91 91 ALA CB C 18.3 0.2 1 997 91 91 ALA N N 122.3 0.2 1 998 92 92 ASP H H 8.62 0.02 1 999 92 92 ASP HA H 4.57 0.02 1 1000 92 92 ASP HB2 H 2.70 0.02 2 1001 92 92 ASP HB3 H 2.70 0.02 2 1002 92 92 ASP C C 179.2 0.2 1 1003 92 92 ASP CA C 57.9 0.2 1 1004 92 92 ASP CB C 39.9 0.2 1 1005 92 92 ASP N N 117.6 0.2 1 1006 93 93 SER H H 8.46 0.02 1 1007 93 93 SER HA H 4.39 0.02 1 1008 93 93 SER HB2 H 4.21 0.02 2 1009 93 93 SER HB3 H 4.39 0.02 2 1010 93 93 SER C C 177.9 0.2 1 1011 93 93 SER CA C 61.5 0.2 1 1012 93 93 SER CB C 63.8 0.2 1 1013 93 93 SER N N 119.2 0.2 1 1014 94 94 VAL H H 7.92 0.02 1 1015 94 94 VAL HA H 3.61 0.02 1 1016 94 94 VAL HB H 2.43 0.02 1 1017 94 94 VAL HG1 H 0.91 0.02 1 1018 94 94 VAL HG2 H 1.20 0.02 1 1019 94 94 VAL C C 177.1 0.2 1 1020 94 94 VAL CA C 66.8 0.2 1 1021 94 94 VAL CB C 31.2 0.2 1 1022 94 94 VAL CG1 C 21.6 0.02 1 1023 94 94 VAL CG2 C 23.7 0.02 1 1024 94 94 VAL N N 122.5 0.2 1 1025 95 95 ALA H H 8.52 0.02 1 1026 95 95 ALA HA H 3.85 0.02 1 1027 95 95 ALA HB H 1.50 0.02 1 1028 95 95 ALA C C 179.1 0.2 1 1029 95 95 ALA CA C 56.0 0.2 1 1030 95 95 ALA CB C 19.6 0.2 1 1031 95 95 ALA N N 120.9 0.2 1 1032 96 96 SER H H 8.70 0.02 1 1033 96 96 SER HA H 4.15 0.02 1 1034 96 96 SER HB2 H 4.00 0.02 2 1035 96 96 SER HB3 H 4.09 0.02 2 1036 96 96 SER C C 177.0 0.2 1 1037 96 96 SER CA C 61.8 0.2 1 1038 96 96 SER CB C 62.9 0.2 1 1039 96 96 SER N N 111.7 0.2 1 1040 97 97 ALA H H 7.64 0.02 1 1041 97 97 ALA HA H 4.14 0.02 1 1042 97 97 ALA HB H 1.50 0.02 1 1043 97 97 ALA C C 180.1 0.2 1 1044 97 97 ALA CA C 55.3 0.2 1 1045 97 97 ALA CB C 18.4 0.2 1 1046 97 97 ALA N N 124.0 0.2 1 1047 98 98 LEU H H 7.69 0.02 1 1048 98 98 LEU HA H 3.84 0.02 1 1049 98 98 LEU HB2 H 0.98 0.02 2 1050 98 98 LEU HB3 H 2.21 0.02 2 1051 98 98 LEU HD1 H 0.65 0.02 1 1052 98 98 LEU HD2 H 0.73 0.02 1 1053 98 98 LEU HG H 2.07 0.02 1 1054 98 98 LEU C C 178.8 0.2 1 1055 98 98 LEU CA C 58.0 0.2 1 1056 98 98 LEU CB C 41.4 0.2 1 1057 98 98 LEU CD1 C 25.5 0.02 1 1058 98 98 LEU CD2 C 23.3 0.02 1 1059 98 98 LEU CG C 25.9 0.2 1 1060 98 98 LEU N N 116.6 0.2 1 1061 99 99 ILE H H 8.54 0.02 1 1062 99 99 ILE HA H 4.43 0.02 1 1063 99 99 ILE HB H 1.85 0.02 1 1064 99 99 ILE HD1 H 0.86 0.02 1 1065 99 99 ILE HG12 H 0.85 0.02 2 1066 99 99 ILE HG13 H 1.77 0.02 2 1067 99 99 ILE HG2 H 0.99 0.02 1 1068 99 99 ILE C C 181.8 0.2 1 1069 99 99 ILE CA C 64.4 0.2 1 1070 99 99 ILE CB C 38.9 0.2 1 1071 99 99 ILE CD1 C 13.6 0.2 1 1072 99 99 ILE CG1 C 30.2 0.2 1 1073 99 99 ILE CG2 C 17.2 0.2 1 1074 99 99 ILE N N 122.0 0.2 1 1075 100 100 THR H H 8.66 0.02 1 1076 100 100 THR HA H 4.03 0.02 1 1077 100 100 THR HB H 4.33 0.02 1 1078 100 100 THR HG2 H 1.28 0.02 1 1079 100 100 THR C C 176.0 0.2 1 1080 100 100 THR CA C 66.2 0.2 1 1081 100 100 THR CB C 68.9 0.2 1 1082 100 100 THR CG2 C 21.9 0.2 1 1083 100 100 THR N N 117.8 0.2 1 1084 101 101 GLN H H 7.29 0.02 1 1085 101 101 GLN HA H 4.22 0.02 1 1086 101 101 GLN HB2 H 1.87 0.02 2 1087 101 101 GLN HB3 H 2.42 0.02 2 1088 101 101 GLN HE21 H 7.45 0.02 1 1089 101 101 GLN HE22 H 6.80 0.02 1 1090 101 101 GLN HG2 H 2.24 0.02 2 1091 101 101 GLN HG3 H 2.49 0.02 2 1092 101 101 GLN C C 175.1 0.2 1 1093 101 101 GLN CA C 55.6 0.2 1 1094 101 101 GLN CB C 28.9 0.2 1 1095 101 101 GLN CG C 34.0 0.2 1 1096 101 101 GLN N N 117.3 0.2 1 1097 101 101 GLN NE2 N 113.2 0.2 1 1098 102 102 GLY H H 7.81 0.02 1 1099 102 102 GLY HA2 H 3.69 0.02 2 1100 102 102 GLY HA3 H 4.33 0.02 2 1101 102 102 GLY C C 174.8 0.2 1 1102 102 102 GLY CA C 45.6 0.2 1 1103 102 102 GLY N N 105.0 0.2 1 1104 103 103 VAL H H 7.89 0.02 1 1105 103 103 VAL HA H 3.57 0.02 1 1106 103 103 VAL HB H 1.59 0.02 1 1107 103 103 VAL HG1 H 0.81 0.02 1 1108 103 103 VAL HG2 H 0.83 0.02 1 1109 103 103 VAL C C 174.7 0.2 1 1110 103 103 VAL CA C 63.1 0.2 1 1111 103 103 VAL CB C 31.2 0.2 1 1112 103 103 VAL CG1 C 21.4 0.02 1 1113 103 103 VAL CG2 C 23.5 0.02 1 1114 103 103 VAL N N 123.1 0.2 1 1115 104 104 ASP H H 8.30 0.02 1 1116 104 104 ASP HA H 4.29 0.02 1 1117 104 104 ASP HB2 H 2.58 0.02 2 1118 104 104 ASP HB3 H 2.67 0.02 2 1119 104 104 ASP C C 177.2 0.2 1 1120 104 104 ASP CA C 55.7 0.2 1 1121 104 104 ASP CB C 42.6 0.2 1 1122 104 104 ASP N N 127.3 0.2 1 1123 105 105 ALA H H 8.92 0.02 1 1124 105 105 ALA HA H 3.82 0.02 1 1125 105 105 ALA HB H 1.48 0.02 1 1126 105 105 ALA C C 180.0 0.2 1 1127 105 105 ALA CA C 55.1 0.2 1 1128 105 105 ALA CB C 18.9 0.2 1 1129 105 105 ALA N N 128.5 0.2 1 1130 106 106 SER H H 8.74 0.02 1 1131 106 106 SER HA H 4.25 0.02 1 1132 106 106 SER HB2 H 3.97 0.02 2 1133 106 106 SER HB3 H 3.97 0.02 2 1134 106 106 SER C C 176.4 0.2 1 1135 106 106 SER CA C 60.8 0.2 1 1136 106 106 SER CB C 62.8 0.2 1 1137 106 106 SER N N 112.3 0.2 1 1138 107 107 ARG H H 7.90 0.02 1 1139 107 107 ARG HA H 4.29 0.02 1 1140 107 107 ARG HB2 H 1.77 0.02 2 1141 107 107 ARG HB3 H 2.43 0.02 2 1142 107 107 ARG HD2 H 3.15 0.02 2 1143 107 107 ARG HD3 H 3.63 0.02 2 1144 107 107 ARG HE H 7.47 0.02 1 1145 107 107 ARG HG2 H 1.86 0.02 2 1146 107 107 ARG HG3 H 1.86 0.02 2 1147 107 107 ARG C C 176.1 0.2 1 1148 107 107 ARG CA C 57.4 0.2 1 1149 107 107 ARG CB C 33.1 0.2 1 1150 107 107 ARG CD C 45.4 0.2 1 1151 107 107 ARG CG C 26.7 0.2 1 1152 107 107 ARG N N 119.6 0.2 1 1153 107 107 ARG NE N 83.8 0.2 1 1154 108 108 ILE H H 7.58 0.02 1 1155 108 108 ILE HA H 5.10 0.02 1 1156 108 108 ILE HB H 1.76 0.02 1 1157 108 108 ILE HD1 H 0.72 0.02 1 1158 108 108 ILE HG12 H 0.61 0.02 2 1159 108 108 ILE HG13 H 1.56 0.02 2 1160 108 108 ILE HG2 H 0.79 0.02 1 1161 108 108 ILE C C 175.2 0.2 1 1162 108 108 ILE CA C 60.9 0.2 1 1163 108 108 ILE CB C 40.8 0.2 1 1164 108 108 ILE CD1 C 15.1 0.2 1 1165 108 108 ILE CG1 C 27.5 0.2 1 1166 108 108 ILE CG2 C 18.3 0.2 1 1167 108 108 ILE N N 118.9 0.2 1 1168 109 109 ARG H H 8.51 0.02 1 1169 109 109 ARG HA H 4.82 0.02 1 1170 109 109 ARG HB2 H 1.84 0.02 2 1171 109 109 ARG HB3 H 1.84 0.02 2 1172 109 109 ARG HD2 H 3.18 0.02 2 1173 109 109 ARG HD3 H 3.18 0.02 2 1174 109 109 ARG HE H 7.15 0.02 1 1175 109 109 ARG HG2 H 1.63 0.02 2 1176 109 109 ARG HG3 H 1.67 0.02 2 1177 109 109 ARG C C 175.4 0.2 1 1178 109 109 ARG CA C 54.6 0.2 1 1179 109 109 ARG CB C 33.4 0.2 1 1180 109 109 ARG CD C 43.5 0.2 1 1181 109 109 ARG CG C 27.3 0.2 1 1182 109 109 ARG N N 127.4 0.2 1 1183 109 109 ARG NE N 85.3 0.2 1 1184 110 110 THR H H 8.50 0.02 1 1185 110 110 THR HA H 5.86 0.02 1 1186 110 110 THR HB H 3.94 0.02 1 1187 110 110 THR HG2 H 1.07 0.02 1 1188 110 110 THR C C 174.9 0.2 1 1189 110 110 THR CA C 58.6 0.2 1 1190 110 110 THR CB C 71.6 0.2 1 1191 110 110 THR CG2 C 23.6 0.2 1 1192 110 110 THR N N 113.1 0.2 1 1193 111 111 GLN H H 8.55 0.02 1 1194 111 111 GLN HA H 4.70 0.02 1 1195 111 111 GLN HB2 H 1.92 0.02 2 1196 111 111 GLN HB3 H 2.22 0.02 2 1197 111 111 GLN HE21 H 7.54 0.02 1 1198 111 111 GLN HE22 H 6.81 0.02 1 1199 111 111 GLN HG2 H 2.23 0.02 2 1200 111 111 GLN HG3 H 2.23 0.02 2 1201 111 111 GLN C C 173.8 0.2 1 1202 111 111 GLN CA C 55.7 0.2 1 1203 111 111 GLN CB C 34.7 0.2 1 1204 111 111 GLN CG C 34.7 0.2 1 1205 111 111 GLN N N 118.8 0.2 1 1206 111 111 GLN NE2 N 111.2 0.2 1 1207 112 112 GLY H H 8.08 0.02 1 1208 112 112 GLY HA2 H 3.30 0.02 2 1209 112 112 GLY HA3 H 4.32 0.02 2 1210 112 112 GLY C C 172.9 0.2 1 1211 112 112 GLY CA C 44.9 0.2 1 1212 112 112 GLY N N 109.8 0.2 1 1213 113 113 LEU H H 8.40 0.02 1 1214 113 113 LEU HA H 4.50 0.02 1 1215 113 113 LEU HB2 H 1.17 0.02 2 1216 113 113 LEU HB3 H 1.64 0.02 2 1217 113 113 LEU HD1 H 0.82 0.02 1 1218 113 113 LEU HD2 H 0.81 0.02 1 1219 113 113 LEU HG H 1.24 0.02 1 1220 113 113 LEU C C 178.2 0.2 1 1221 113 113 LEU CA C 53.6 0.2 1 1222 113 113 LEU CB C 42.9 0.2 1 1223 113 113 LEU CD1 C 25.3 0.02 1 1224 113 113 LEU CD2 C 22.9 0.02 1 1225 113 113 LEU CG C 27.9 0.2 1 1226 113 113 LEU N N 123.8 0.2 1 1227 114 114 GLY H H 8.20 0.02 1 1228 114 114 GLY HA2 H 3.16 0.02 2 1229 114 114 GLY HA3 H 3.97 0.02 2 1230 114 114 GLY CA C 45.4 0.2 1 1231 114 114 GLY N N 110.6 0.2 1 1232 115 115 PRO HA H 4.61 0.02 1 1233 115 115 PRO HB2 H 1.99 0.02 2 1234 115 115 PRO HB3 H 1.99 0.02 2 1235 115 115 PRO HD2 H 3.19 0.02 2 1236 115 115 PRO HD3 H 3.80 0.02 2 1237 115 115 PRO HG2 H 1.91 0.02 2 1238 115 115 PRO HG3 H 2.04 0.02 2 1239 115 115 PRO C C 176.9 0.2 1 1240 115 115 PRO CA C 62.7 0.2 1 1241 115 115 PRO CB C 32.1 0.2 1 1242 115 115 PRO CD C 50.5 0.2 1 1243 115 115 PRO CG C 26.4 0.2 1 1244 116 116 ALA H H 7.30 0.02 1 1245 116 116 ALA HA H 4.18 0.02 1 1246 116 116 ALA HB H 1.52 0.02 1 1247 116 116 ALA C C 175.2 0.2 1 1248 116 116 ALA CA C 52.4 0.2 1 1249 116 116 ALA CB C 20.5 0.2 1 1250 116 116 ALA N N 124.9 0.2 1 1251 117 117 ASN H H 8.66 0.02 1 1252 117 117 ASN HA H 4.28 0.02 1 1253 117 117 ASN HB2 H 2.59 0.02 2 1254 117 117 ASN HB3 H 2.85 0.02 2 1255 117 117 ASN HD21 H 6.91 0.02 2 1256 117 117 ASN HD22 H 6.85 0.02 2 1257 117 117 ASN CA C 53.0 0.2 1 1258 117 117 ASN CB C 38.3 0.2 1 1259 117 117 ASN N N 112.5 0.2 1 1260 117 117 ASN ND2 N 110.6 0.2 1 1261 118 118 PRO HA H 4.33 0.02 1 1262 118 118 PRO HB2 H 2.09 0.02 2 1263 118 118 PRO HB3 H 2.38 0.02 2 1264 118 118 PRO HD2 H 3.64 0.02 2 1265 118 118 PRO HD3 H 3.64 0.02 2 1266 118 118 PRO HG2 H 1.91 0.02 2 1267 118 118 PRO HG3 H 1.91 0.02 2 1268 118 118 PRO C C 178.4 0.2 1 1269 118 118 PRO CA C 63.9 0.2 1 1270 118 118 PRO CB C 30.9 0.2 1 1271 118 118 PRO CD C 50.5 0.2 1 1272 118 118 PRO CG C 27.4 0.2 1 1273 119 119 ILE H H 7.68 0.02 1 1274 119 119 ILE HA H 4.18 0.02 1 1275 119 119 ILE HB H 1.75 0.02 1 1276 119 119 ILE HD1 H 0.69 0.02 1 1277 119 119 ILE HG12 H 0.86 0.02 2 1278 119 119 ILE HG13 H 1.12 0.02 2 1279 119 119 ILE HG2 H 0.71 0.02 1 1280 119 119 ILE C C 175.1 0.2 1 1281 119 119 ILE CA C 61.0 0.2 1 1282 119 119 ILE CB C 39.3 0.2 1 1283 119 119 ILE CD1 C 14.1 0.2 1 1284 119 119 ILE CG1 C 26.4 0.2 1 1285 119 119 ILE CG2 C 17.8 0.2 1 1286 119 119 ILE N N 117.1 0.2 1 1287 120 120 ALA H H 8.74 0.02 1 1288 120 120 ALA HA H 4.54 0.02 1 1289 120 120 ALA HB H 1.28 0.02 1 1290 120 120 ALA C C 176.9 0.2 1 1291 120 120 ALA CA C 50.2 0.2 1 1292 120 120 ALA CB C 23.4 0.2 1 1293 120 120 ALA N N 127.2 0.2 1 1294 121 121 SER H H 8.45 0.02 1 1295 121 121 SER HA H 4.20 0.02 1 1296 121 121 SER HB2 H 3.78 0.02 2 1297 121 121 SER HB3 H 4.01 0.02 2 1298 121 121 SER C C 175.5 0.2 1 1299 121 121 SER CA C 58.4 0.2 1 1300 121 121 SER CB C 63.7 0.2 1 1301 121 121 SER N N 113.7 0.2 1 1302 122 122 ASN H H 8.51 0.02 1 1303 122 122 ASN HA H 4.87 0.02 1 1304 122 122 ASN HB2 H 2.52 0.02 2 1305 122 122 ASN HB3 H 3.05 0.02 2 1306 122 122 ASN HD21 H 7.96 0.02 2 1307 122 122 ASN HD22 H 7.66 0.02 2 1308 122 122 ASN C C 175.6 0.2 1 1309 122 122 ASN CA C 54.6 0.2 1 1310 122 122 ASN CB C 40.3 0.2 1 1311 122 122 ASN N N 122.8 0.2 1 1312 122 122 ASN ND2 N 116.7 0.2 1 1313 123 123 SER H H 8.60 0.02 1 1314 123 123 SER HA H 4.40 0.02 1 1315 123 123 SER HB2 H 3.89 0.02 2 1316 123 123 SER HB3 H 3.89 0.02 2 1317 123 123 SER C C 174.1 0.2 1 1318 123 123 SER CA C 59.8 0.2 1 1319 123 123 SER CB C 63.7 0.2 1 1320 123 123 SER N N 113.7 0.2 1 1321 124 124 THR H H 7.22 0.02 1 1322 124 124 THR HA H 4.76 0.02 1 1323 124 124 THR HB H 4.59 0.02 1 1324 124 124 THR HG1 H 5.69 0.02 1 1325 124 124 THR HG2 H 1.18 0.02 1 1326 124 124 THR C C 174.1 0.2 1 1327 124 124 THR CA C 58.7 0.2 1 1328 124 124 THR CB C 71.9 0.2 1 1329 124 124 THR CG2 C 21.5 0.2 1 1330 124 124 THR N N 108.6 0.2 1 1331 125 125 ALA H H 9.03 0.02 1 1332 125 125 ALA HA H 4.01 0.02 1 1333 125 125 ALA HB H 1.46 0.02 1 1334 125 125 ALA C C 180.9 0.2 1 1335 125 125 ALA CA C 55.5 0.2 1 1336 125 125 ALA CB C 18.1 0.2 1 1337 125 125 ALA N N 125.6 0.2 1 1338 126 126 GLU H H 9.12 0.02 1 1339 126 126 GLU HA H 4.03 0.02 1 1340 126 126 GLU HB2 H 1.93 0.02 2 1341 126 126 GLU HB3 H 2.00 0.02 2 1342 126 126 GLU HG2 H 2.26 0.02 2 1343 126 126 GLU HG3 H 2.37 0.02 2 1344 126 126 GLU C C 179.1 0.2 1 1345 126 126 GLU CA C 59.4 0.2 1 1346 126 126 GLU CB C 28.8 0.2 1 1347 126 126 GLU CG C 36.6 0.2 1 1348 126 126 GLU N N 118.1 0.2 1 1349 127 127 GLY H H 8.27 0.02 1 1350 127 127 GLY HA2 H 3.59 0.02 2 1351 127 127 GLY HA3 H 4.34 0.02 2 1352 127 127 GLY C C 176.2 0.2 1 1353 127 127 GLY CA C 47.1 0.2 1 1354 127 127 GLY N N 111.9 0.2 1 1355 128 128 LYS H H 8.05 0.02 1 1356 128 128 LYS HA H 3.99 0.02 1 1357 128 128 LYS HB2 H 1.81 0.02 2 1358 128 128 LYS HB3 H 1.90 0.02 2 1359 128 128 LYS HD2 H 1.51 0.02 2 1360 128 128 LYS HD3 H 1.74 0.02 2 1361 128 128 LYS HE2 H 2.78 0.02 2 1362 128 128 LYS HE3 H 2.89 0.02 2 1363 128 128 LYS HG2 H 1.82 0.02 2 1364 128 128 LYS HG3 H 1.82 0.02 2 1365 128 128 LYS C C 179.0 0.2 1 1366 128 128 LYS CA C 60.5 0.2 1 1367 128 128 LYS CB C 33.1 0.2 1 1368 128 128 LYS CD C 30.2 0.2 1 1369 128 128 LYS CE C 42.2 0.2 1 1370 128 128 LYS CG C 26.6 0.2 1 1371 128 128 LYS N N 119.4 0.2 1 1372 129 129 ALA H H 7.36 0.02 1 1373 129 129 ALA HA H 3.98 0.02 1 1374 129 129 ALA HB H 1.46 0.02 1 1375 129 129 ALA C C 180.0 0.2 1 1376 129 129 ALA CA C 54.9 0.2 1 1377 129 129 ALA CB C 18.2 0.2 1 1378 129 129 ALA N N 116.1 0.2 1 1379 130 130 GLN H H 7.45 0.02 1 1380 130 130 GLN HA H 3.97 0.02 1 1381 130 130 GLN HB2 H 1.83 0.02 2 1382 130 130 GLN HB3 H 2.06 0.02 2 1383 130 130 GLN HE21 H 7.15 0.02 1 1384 130 130 GLN HE22 H 6.71 0.02 1 1385 130 130 GLN HG2 H 2.26 0.02 2 1386 130 130 GLN HG3 H 2.52 0.02 2 1387 130 130 GLN C C 177.3 0.2 1 1388 130 130 GLN CA C 58.2 0.2 1 1389 130 130 GLN CB C 29.2 0.2 1 1390 130 130 GLN CG C 34.8 0.2 1 1391 130 130 GLN N N 115.7 0.2 1 1392 130 130 GLN NE2 N 110.8 0.2 1 1393 131 131 ASN H H 7.51 0.02 1 1394 131 131 ASN HA H 4.56 0.02 1 1395 131 131 ASN HB2 H 2.60 0.02 2 1396 131 131 ASN HB3 H 2.60 0.02 2 1397 131 131 ASN C C 176.0 0.2 1 1398 131 131 ASN CA C 54.6 0.2 1 1399 131 131 ASN CB C 37.8 0.2 1 1400 131 131 ASN N N 114.8 0.2 1 1401 132 132 ARG H H 6.96 0.02 1 1402 132 132 ARG HA H 4.39 0.02 1 1403 132 132 ARG HB2 H 1.79 0.02 2 1404 132 132 ARG HB3 H 2.21 0.02 2 1405 132 132 ARG HD2 H 3.20 0.02 2 1406 132 132 ARG HD3 H 3.41 0.02 2 1407 132 132 ARG HE H 7.58 0.02 1 1408 132 132 ARG HG2 H 1.42 0.02 2 1409 132 132 ARG HG3 H 2.20 0.02 2 1410 132 132 ARG C C 173.1 0.2 1 1411 132 132 ARG CA C 56.1 0.2 1 1412 132 132 ARG CB C 29.4 0.2 1 1413 132 132 ARG CD C 44.7 0.2 1 1414 132 132 ARG CG C 28.0 0.2 1 1415 132 132 ARG N N 117.9 0.2 1 1416 132 132 ARG NE N 85.2 0.2 1 1417 133 133 ARG H H 7.95 0.02 1 1418 133 133 ARG HA H 5.13 0.02 1 1419 133 133 ARG HB2 H 1.54 0.02 2 1420 133 133 ARG HB3 H 1.84 0.02 2 1421 133 133 ARG HD2 H 3.15 0.02 2 1422 133 133 ARG HD3 H 3.22 0.02 2 1423 133 133 ARG HE H 8.15 0.02 1 1424 133 133 ARG HG2 H 1.27 0.02 2 1425 133 133 ARG HG3 H 1.71 0.02 2 1426 133 133 ARG C C 173.7 0.2 1 1427 133 133 ARG CA C 55.2 0.2 1 1428 133 133 ARG CB C 32.3 0.2 1 1429 133 133 ARG CD C 42.3 0.2 1 1430 133 133 ARG CG C 27.9 0.2 1 1431 133 133 ARG N N 125.2 0.2 1 1432 133 133 ARG NE N 86.8 0.2 1 1433 134 134 VAL H H 8.67 0.02 1 1434 134 134 VAL HA H 5.12 0.02 1 1435 134 134 VAL HB H 2.12 0.02 1 1436 134 134 VAL HG1 H 1.16 0.02 1 1437 134 134 VAL HG2 H 0.87 0.02 1 1438 134 134 VAL C C 174.9 0.2 1 1439 134 134 VAL CA C 61.1 0.2 1 1440 134 134 VAL CB C 35.0 0.2 1 1441 134 134 VAL CG1 C 22.4 0.02 1 1442 134 134 VAL CG2 C 22.7 0.02 1 1443 134 134 VAL N N 119.9 0.2 1 1444 135 135 GLU H H 9.52 0.02 1 1445 135 135 GLU HA H 5.60 0.02 1 1446 135 135 GLU HB2 H 1.93 0.02 2 1447 135 135 GLU HB3 H 2.08 0.02 2 1448 135 135 GLU HG2 H 2.10 0.02 2 1449 135 135 GLU HG3 H 2.31 0.02 2 1450 135 135 GLU C C 176.7 0.2 1 1451 135 135 GLU CA C 54.1 0.2 1 1452 135 135 GLU CB C 32.8 0.2 1 1453 135 135 GLU CG C 37.3 0.2 1 1454 135 135 GLU N N 124.6 0.2 1 1455 136 136 ILE H H 9.35 0.02 1 1456 136 136 ILE HA H 5.04 0.02 1 1457 136 136 ILE HB H 1.85 0.02 1 1458 136 136 ILE HD1 H 0.83 0.02 1 1459 136 136 ILE HG12 H 0.89 0.02 2 1460 136 136 ILE HG13 H 1.74 0.02 2 1461 136 136 ILE HG2 H 0.69 0.02 1 1462 136 136 ILE C C 175.1 0.2 1 1463 136 136 ILE CA C 60.2 0.2 1 1464 136 136 ILE CB C 40.4 0.2 1 1465 136 136 ILE CD1 C 14.3 0.2 1 1466 136 136 ILE CG1 C 27.6 0.2 1 1467 136 136 ILE CG2 C 17.7 0.2 1 1468 136 136 ILE N N 125.3 0.2 1 1469 137 137 THR H H 9.57 0.02 1 1470 137 137 THR HA H 5.39 0.02 1 1471 137 137 THR HB H 4.02 0.02 1 1472 137 137 THR HG2 H 1.09 0.02 1 1473 137 137 THR C C 174.4 0.2 1 1474 137 137 THR CA C 62.0 0.2 1 1475 137 137 THR CB C 69.9 0.2 1 1476 137 137 THR CG2 C 21.1 0.2 1 1477 137 137 THR N N 123.8 0.2 1 1478 138 138 LEU H H 9.95 0.02 1 1479 138 138 LEU HA H 5.48 0.02 1 1480 138 138 LEU HB2 H 1.26 0.02 2 1481 138 138 LEU HB3 H 1.72 0.02 2 1482 138 138 LEU HD1 H 0.72 0.02 1 1483 138 138 LEU HD2 H 0.77 0.02 1 1484 138 138 LEU HG H 1.63 0.02 1 1485 138 138 LEU C C 175.5 0.2 1 1486 138 138 LEU CA C 53.3 0.2 1 1487 138 138 LEU CB C 43.8 0.2 1 1488 138 138 LEU CD1 C 25.2 0.02 1 1489 138 138 LEU CD2 C 26.1 0.02 1 1490 138 138 LEU CG C 28.0 0.2 1 1491 138 138 LEU N N 130.4 0.2 1 1492 139 139 SER H H 8.67 0.02 1 1493 139 139 SER HA H 5.36 0.02 1 1494 139 139 SER HB2 H 3.71 0.02 2 1495 139 139 SER HB3 H 3.79 0.02 2 1496 139 139 SER CA C 54.8 0.2 1 1497 139 139 SER CB C 64.9 0.2 1 1498 139 139 SER N N 115.9 0.2 1 1499 140 140 PRO HA H 4.51 0.02 1 1500 140 140 PRO HB2 H 1.87 0.02 2 1501 140 140 PRO HB3 H 2.42 0.02 2 1502 140 140 PRO HD2 H 3.74 0.02 2 1503 140 140 PRO HD3 H 3.99 0.02 2 1504 140 140 PRO HG2 H 2.16 0.02 2 1505 140 140 PRO HG3 H 2.16 0.02 2 1506 140 140 PRO C C 176.6 0.2 1 1507 140 140 PRO CA C 63.7 0.2 1 1508 140 140 PRO CB C 32.2 0.2 1 1509 140 140 PRO CD C 50.4 0.2 1 1510 140 140 PRO CG C 28.1 0.2 1 1511 141 141 LEU H H 7.70 0.02 1 1512 141 141 LEU HA H 4.36 0.02 1 1513 141 141 LEU HB2 H 1.18 0.02 2 1514 141 141 LEU HB3 H 1.44 0.02 2 1515 141 141 LEU HD1 H 0.83 0.02 1 1516 141 141 LEU HD2 H 0.82 0.02 1 1517 141 141 LEU HG H 1.35 0.02 1 1518 141 141 LEU C C 176.4 0.2 1 1519 141 141 LEU CA C 54.5 0.2 1 1520 141 141 LEU CB C 42.5 0.2 1 1521 141 141 LEU CD1 C 24.9 0.02 1 1522 141 141 LEU CD2 C 24.3 0.02 1 1523 141 141 LEU CG C 26.8 0.2 1 1524 141 141 LEU N N 123.9 0.2 1 1525 142 142 LEU H H 8.41 0.02 1 1526 142 142 LEU HA H 4.34 0.02 1 1527 142 142 LEU HB2 H 1.42 0.02 2 1528 142 142 LEU HB3 H 1.53 0.02 2 1529 142 142 LEU HD1 H 0.83 0.02 1 1530 142 142 LEU HD2 H 0.75 0.02 1 1531 142 142 LEU HG H 1.51 0.02 1 1532 142 142 LEU C C 176.9 0.2 1 1533 142 142 LEU CA C 55.0 0.2 1 1534 142 142 LEU CB C 42.4 0.2 1 1535 142 142 LEU CD1 C 24.9 0.02 1 1536 142 142 LEU CD2 C 23.3 0.02 1 1537 142 142 LEU CG C 27.1 0.2 1 1538 142 142 LEU N N 125.4 0.2 1 1539 143 143 GLU H H 8.39 0.02 1 1540 143 143 GLU HA H 4.16 0.02 1 1541 143 143 GLU HB2 H 1.84 0.02 2 1542 143 143 GLU HB3 H 1.84 0.02 2 1543 143 143 GLU HG2 H 2.12 0.02 2 1544 143 143 GLU HG3 H 2.12 0.02 2 1545 143 143 GLU C C 176.1 0.2 1 1546 143 143 GLU CA C 56.4 0.2 1 1547 143 143 GLU CB C 30.4 0.2 1 1548 143 143 GLU CG C 36.3 0.2 1 1549 143 143 GLU N N 121.6 0.2 1 1550 144 144 HIS H H 8.34 0.02 1 1551 144 144 HIS HA H 4.52 0.02 1 1552 144 144 HIS HB2 H 2.98 0.02 2 1553 144 144 HIS HB3 H 2.98 0.02 2 1554 144 144 HIS HD2 H 6.93 0.02 1 1555 144 144 HIS CA C 56.1 0.2 1 1556 144 144 HIS CB C 30.4 0.2 1 1557 144 144 HIS CD2 C 119.6 0.2 1 1558 144 144 HIS N N 119.8 0.2 1 1559 145 145 HIS HA H 4.57 0.02 1 1560 145 145 HIS HB2 H 3.10 0.02 2 1561 145 145 HIS HB3 H 3.10 0.02 2 1562 145 145 HIS C C 173.9 0.2 1 1563 145 145 HIS CA C 55.9 0.2 1 1564 145 145 HIS CB C 30.1 0.2 1 1565 146 146 HIS H H 8.14 0.02 1 1566 146 146 HIS HA H 4.40 0.02 1 1567 146 146 HIS HB2 H 3.05 0.02 2 1568 146 146 HIS HB3 H 3.17 0.02 2 1569 146 146 HIS CA C 57.3 0.2 1 1570 146 146 HIS CB C 30.2 0.2 1 1571 146 146 HIS N N 125.3 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_format text _Text_data ; w1 w2 w3 Data Height 127.202 6.804 8.738 842403 127.172 8.501 8.737 313272 109.563 7.504 7.916 175199 123.867 6.956 8.702 153797 123.813 6.540 8.716 181884 113.927 1.494 8.026 138947 113.838 7.551 8.025 130795 125.391 0.676 7.344 191555 116.953 6.806 7.682 316971 117.452 7.012 7.465 167324 117.754 3.207 7.988 263678 117.812 3.282 8.447 173394 123.845 4.409 8.179 430317 117.730 1.926 8.452 149543 109.726 3.345 7.471 183949 122.430 4.381 7.671 174847 119.235 0.962 8.464 195669 119.232 0.766 8.455 135188 119.081 5.266 8.461 231587 120.970 4.117 8.524 365751 127.383 6.610 8.303 182722 123.737 4.719 8.394 154118 122.805 6.833 8.512 131664 113.701 1.819 8.602 114946 108.522 6.852 7.220 230504 114.566 6.793 7.524 444339 117.930 2.775 6.980 244683 119.829 1.815 8.674 794540 121.586 7.899 8.393 357359 122.437 1.582 7.681 622633 119.025 3.297 8.336 159306 111.781 1.464 7.678 189020 111.894 1.467 6.872 167365 127.061 6.484 5.946 458793 124.223 6.541 7.068 914818 124.221 2.895 7.063 197338 127.079 6.559 7.584 232489 128.792 5.735 8.150 877574 126.180 2.128 9.117 262836 111.756 1.182 8.713 148656 104.926 1.505 7.809 200569 112.348 0.979 8.748 123040 108.683 1.055 5.907 162631 123.958 6.375 9.575 119369 121.138 3.977 8.302 159311 112.036 1.076 6.871 145242 113.442 4.436 7.474 1546386 109.615 0.774 7.467 241671 120.470 1.415 7.407 250314 125.727 1.877 9.229 149360 127.227 0.642 9.074 1280757 127.179 1.724 9.073 160699 127.076 4.629 9.155 407758 112.271 0.907 7.019 114601 127.263 1.811 8.300 366118 128.559 8.530 8.933 180100 125.258 2.434 9.325 161859 130.539 1.871 9.935 226365 108.703 2.560 5.890 125226 119.307 1.798 6.184 230864 119.627 0.739 7.405 375592 125.399 2.599 7.349 146833 114.891 4.477 8.846 207258 120.341 1.938 7.235 430679 127.120 5.091 9.157 177422 115.204 1.913 7.731 171718 108.173 2.558 7.209 307735 127.087 0.755 5.948 248375 119.091 1.909 8.469 138160 116.607 3.248 7.947 161457 116.588 3.391 7.960 138569 117.470 0.956 8.077 169554 113.793 0.742 8.029 169730 113.820 1.098 8.031 192768 109.578 1.523 7.463 145848 119.784 4.337 7.726 116676 123.958 0.824 7.650 710461 116.771 7.264 7.685 153477 112.260 8.305 8.742 213920 112.245 1.797 8.738 347196 125.733 4.634 7.475 191040 118.822 2.707 8.550 185109 118.167 4.342 9.120 208932 128.794 1.920 8.142 174654 117.671 7.966 8.427 372777 123.479 0.691 8.441 205290 112.233 1.893 8.504 132093 108.199 7.979 7.209 291282 108.174 7.676 7.209 278969 120.307 2.185 8.950 186841 117.017 1.267 7.687 297776 117.138 4.543 7.686 288908 108.670 9.083 7.222 150365 111.782 0.762 7.414 93487 125.383 2.773 7.348 160757 120.266 7.905 8.702 1268316 120.334 1.762 7.236 466718 120.698 0.814 7.423 202598 112.304 7.964 8.846 147786 118.632 1.202 8.155 1874670 122.163 4.199 7.878 600120 121.446 3.160 8.444 216117 122.373 0.907 7.676 301388 117.266 0.734 7.295 239605 111.110 0.802 6.824 712878 109.875 1.412 8.087 202853 123.831 3.907 8.403 413151 124.883 0.809 7.299 290644 116.666 3.673 7.680 257089 108.370 1.815 7.210 470653 111.842 1.834 8.276 447682 116.098 1.460 7.364 3368566 116.059 6.938 7.370 348891 114.813 0.716 7.516 160359 117.843 2.134 8.315 192193 119.855 2.176 8.338 203403 117.718 3.916 8.689 1256978 117.798 7.088 8.691 444199 117.687 6.758 8.689 507489 117.869 3.086 8.691 1352056 117.823 4.422 8.666 975813 117.747 3.328 8.691 1683900 108.822 8.698 6.749 402129 108.800 3.905 6.755 245233 108.889 2.539 6.748 901416 108.885 3.370 6.751 464349 108.936 6.742 6.749 4650941 108.849 4.495 6.747 554036 108.917 1.755 6.751 401420 108.895 2.084 6.750 679790 108.904 7.848 6.749 1235600 108.830 2.248 6.747 210369 122.905 2.571 7.846 529533 122.899 6.744 7.850 1740898 122.867 1.778 7.853 371655 122.824 2.086 7.850 509536 122.791 4.121 7.846 817146 123.059 6.201 7.844 173237 122.892 3.353 7.848 210181 122.934 4.454 7.857 972246 122.881 2.744 7.846 1164456 117.747 3.312 8.005 282408 117.856 6.752 8.005 333151 117.772 3.757 8.007 1208866 117.779 0.533 8.009 1245616 117.805 0.688 8.010 1276388 117.802 6.180 8.011 1222452 117.732 4.113 7.998 951839 117.745 7.996 7.999 21581006 117.736 1.585 7.999 3286791 117.669 2.741 8.009 1271538 119.336 4.493 6.185 250888 119.308 8.009 6.186 852745 119.320 3.751 6.185 312222 119.332 0.533 6.184 690831 119.288 0.711 6.185 628355 119.320 6.180 6.185 6750743 119.327 3.329 6.184 697240 119.317 1.039 6.186 505753 119.312 1.523 6.185 1677449 119.308 8.304 6.186 888790 119.405 7.381 6.185 155598 121.064 4.125 8.302 283475 120.995 8.029 8.300 287664 121.002 0.531 8.298 225070 121.036 6.179 8.303 1054156 121.029 3.341 8.299 372530 121.122 1.013 8.301 166750 121.003 1.513 8.301 963828 121.020 8.300 8.303 6441441 121.032 3.477 8.302 752813 121.005 1.830 8.300 1225870 121.033 2.224 8.302 930446 120.998 7.406 8.300 887830 121.038 0.758 8.304 944794 119.700 4.141 7.404 242851 119.643 3.752 7.401 589228 119.491 0.551 7.405 189862 119.600 6.185 7.400 204951 119.640 3.339 7.406 167310 119.653 8.300 7.403 1015413 119.624 3.475 7.404 420834 119.627 1.822 7.403 805931 119.617 2.221 7.406 1016226 119.621 7.406 7.403 13315805 119.604 3.977 7.405 1305350 119.615 1.438 7.404 3366606 119.635 7.607 7.407 1228842 119.588 8.825 7.411 164737 119.627 7.866 7.402 149970 117.634 3.764 7.612 182632 117.538 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0.659 166002 44.548 2.357 0.652 262588 44.527 2.610 0.650 140673 44.532 8.712 0.652 411749 44.550 4.717 0.653 54477 44.538 1.911 0.655 1282391 44.530 9.119 0.654 90422 44.530 1.673 0.654 180545 36.710 4.023 4.632 120340 36.699 1.110 4.630 355146 36.735 8.749 4.631 307388 36.945 9.101 4.637 316010 48.063 9.132 4.016 135777 48.032 4.631 4.021 46611 48.059 1.109 4.020 806948 48.081 8.753 4.022 244442 48.001 9.276 4.018 84112 48.076 1.649 4.022 257362 48.076 0.669 4.017 141069 45.704 9.126 1.116 89917 45.727 4.636 1.119 97972 45.768 4.023 1.115 678532 45.739 8.739 1.117 292470 52.765 8.738 4.940 54581 52.591 1.480 4.940 110427 52.604 8.202 4.939 136674 52.483 0.718 4.932 57042 52.647 9.266 4.937 37346 32.187 8.713 1.510 69082 32.135 8.751 1.931 93168 32.071 1.488 1.926 532973 32.040 3.240 1.929 46050 32.068 1.505 1.491 528906 42.253 3.234 2.757 178940 42.276 7.074 2.738 48883 42.237 7.067 3.248 65045 42.139 0.770 2.754 50534 42.322 0.704 3.222 163168 42.274 1.529 3.235 211241 50.758 2.748 1.527 53831 32.071 3.479 4.624 144081 31.965 3.676 4.629 120389 32.035 9.273 4.622 132356 39.171 8.206 3.479 68869 39.181 8.200 3.661 76042 39.183 3.479 3.664 712948 39.190 3.666 3.478 692479 39.165 2.422 3.667 38943 39.178 3.025 3.660 73397 39.164 0.747 3.482 225076 39.180 0.751 3.663 253123 39.162 1.113 3.476 61919 39.154 1.109 3.666 37490 46.892 3.667 4.010 298901 46.935 4.012 3.663 277734 46.912 8.054 4.013 30389 46.928 9.277 3.668 159421 46.841 9.281 4.012 165425 31.518 7.079 4.662 112256 31.447 2.435 4.656 127302 41.531 9.286 2.412 66292 41.542 2.424 2.928 511272 41.534 2.924 2.419 507566 41.759 2.135 2.416 87587 41.662 2.140 2.928 132724 51.954 1.887 5.518 116049 52.110 8.026 5.540 53087 52.072 2.422 5.536 141637 52.132 3.034 5.543 59741 52.042 8.695 5.539 286578 52.083 1.463 5.549 42140 52.001 1.090 5.541 48436 39.410 8.040 2.421 63399 39.415 8.046 3.029 76771 39.392 5.539 2.417 77181 39.477 5.561 3.035 54687 39.509 2.435 3.034 376847 39.460 3.033 2.421 380347 39.476 7.424 2.425 51093 39.439 7.426 3.042 72154 39.379 8.703 2.424 52791 39.461 8.665 3.043 47248 39.441 1.097 2.421 149658 39.420 1.093 3.027 117273 36.228 8.674 4.554 40807 36.295 1.470 4.540 66949 36.403 1.550 4.537 79885 36.387 9.268 4.537 241874 36.340 0.725 4.537 278078 41.284 8.682 1.453 85738 41.202 4.538 1.454 14695 41.206 0.728 1.456 576712 39.031 8.311 0.768 194127 39.137 8.688 0.751 92506 39.007 4.525 0.762 38662 51.769 8.667 1.537 37237 51.856 0.751 0.533 426761 51.829 1.536 0.530 345528 41.888 3.481 0.710 70736 41.820 3.215 0.711 59621 41.850 4.538 0.708 95239 41.838 1.468 0.710 632180 41.840 9.267 0.708 245726 41.736 8.161 0.716 45056 41.799 1.273 0.710 181236 36.768 9.274 5.027 55489 37.043 5.021 5.015 123392 36.981 1.652 5.020 80151 37.054 1.311 5.017 72394 37.024 0.682 5.014 323889 37.004 9.755 5.016 230024 37.020 5.407 5.019 73075 36.937 1.121 5.012 69090 37.127 9.951 5.015 59314 40.309 4.018 1.652 135143 40.284 9.263 1.650 151934 40.331 1.196 1.655 185079 40.311 1.310 1.653 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3.827 0.859 442963 37.557 1.488 0.860 1685292 54.232 8.560 0.849 99142 54.190 8.560 1.754 115676 54.065 4.441 0.847 36548 54.210 1.756 0.846 321745 54.214 0.960 0.843 241679 54.103 0.964 1.754 231707 54.204 3.831 0.845 69257 54.127 3.847 1.764 54987 54.212 0.848 1.758 693159 54.134 1.489 0.843 158413 41.205 4.145 0.987 136080 41.183 4.437 0.986 197723 41.189 1.850 0.985 1067247 41.198 8.654 0.985 244047 41.204 4.031 0.984 152711 41.249 7.887 0.985 49901 41.195 8.935 0.987 137466 41.191 1.485 0.986 760811 42.229 0.980 4.027 138102 42.154 8.680 4.030 221087 42.156 4.328 4.028 289465 42.174 1.277 4.027 640840 42.156 7.306 4.033 74513 42.153 7.812 4.026 73013 44.894 4.032 4.330 416867 44.903 1.276 4.328 1052569 44.902 7.306 4.330 154508 45.004 2.221 4.328 62155 45.851 8.682 1.283 319536 45.852 4.030 1.283 780962 45.812 4.332 1.281 726373 45.857 7.310 1.286 119498 45.826 7.460 1.284 119359 45.882 6.816 1.282 65659 31.621 7.300 4.222 207305 31.588 1.870 4.225 151065 31.615 2.448 4.226 370938 31.545 7.454 4.223 66218 31.642 2.238 4.224 123312 31.524 7.815 4.202 119953 52.958 1.462 2.424 183144 52.924 2.765 1.874 44054 53.022 3.861 2.429 36281 52.939 7.307 1.873 136366 52.963 7.306 2.425 112140 52.817 4.186 1.872 108606 52.948 4.227 2.426 97084 52.950 1.869 2.420 527038 52.955 2.432 1.872 667801 52.952 2.440 2.420 676689 52.861 2.257 2.406 369001 53.184 7.879 1.870 66875 34.129 3.909 2.238 95789 34.097 1.457 2.242 160973 34.088 1.456 2.492 114954 34.013 1.260 2.495 53238 34.036 7.304 2.242 81477 34.045 7.308 2.491 124306 34.138 4.224 2.249 64211 34.075 4.226 2.494 90917 33.774 1.870 2.241 166826 34.072 1.869 2.494 251266 34.009 7.457 2.241 88619 34.058 7.463 2.495 139030 34.024 6.784 2.245 40188 34.162 6.810 2.496 43617 34.049 2.487 2.243 1219493 33.988 7.813 2.500 23956 45.666 7.827 3.696 280735 45.605 7.826 4.338 239264 45.515 3.688 4.331 519230 45.614 4.337 3.695 321234 39.089 1.366 3.570 54715 39.195 7.904 3.570 110957 39.220 1.592 3.568 128147 39.188 8.310 3.566 399498 39.190 0.819 3.567 605408 31.300 2.210 1.592 59497 31.394 7.910 1.582 225386 31.394 3.573 1.585 80481 31.328 8.314 1.586 42881 31.314 0.813 1.594 703966 45.285 7.909 0.816 212922 45.293 3.576 0.815 411432 45.276 1.583 0.815 821346 45.293 8.308 0.814 288734 45.295 1.782 0.813 309193 45.322 3.140 0.815 110864 45.340 7.491 0.813 27041 47.436 1.472 0.838 745302 47.486 7.903 0.834 538967 47.498 3.570 0.834 428837 47.492 1.585 0.835 943491 47.504 8.315 0.833 207682 31.662 8.320 4.291 161286 31.652 2.674 4.294 273055 31.725 8.933 4.293 738911 31.629 1.485 4.287 193913 42.690 3.585 2.680 46245 42.639 0.815 2.681 59620 42.612 8.315 2.578 219958 42.624 8.310 2.679 246559 42.627 4.290 2.582 130960 42.611 4.290 2.679 138108 42.660 8.933 2.570 54665 42.587 8.926 2.678 65983 42.551 8.750 2.580 37712 42.508 8.720 2.670 31912 42.559 3.597 2.571 55854 42.585 1.839 2.580 50146 42.498 1.827 2.681 37374 31.204 0.845 3.825 481392 31.094 8.930 3.829 157246 31.178 1.482 3.826 669592 31.167 8.743 3.827 40821 31.094 7.911 3.814 32221 31.215 7.595 3.826 44844 31.174 1.757 3.821 162914 31.199 0.737 3.824 298806 42.843 0.967 1.481 852662 42.844 8.933 1.482 1040523 42.852 3.823 1.483 861998 42.802 8.741 1.477 263393 36.915 1.468 4.239 71060 36.774 8.758 4.248 146516 36.739 3.967 4.250 387890 36.819 7.931 4.253 42141 36.704 7.605 4.221 46198 38.833 8.722 3.949 205898 38.811 4.247 3.967 537798 38.833 7.936 3.975 47836 33.423 7.917 4.287 140283 33.539 2.438 4.289 182315 33.422 1.834 4.288 341394 33.522 7.581 4.288 87409 33.433 0.815 4.289 101083 33.128 0.722 1.780 147478 33.154 7.925 1.771 103354 33.141 7.913 2.446 89260 33.165 4.285 1.778 71511 33.190 4.294 2.439 57065 32.839 7.459 1.777 123006 33.153 8.668 2.452 43088 45.471 2.578 3.147 55415 45.383 2.566 3.635 45322 45.448 7.928 3.143 69703 45.428 3.133 3.625 254915 45.424 3.623 3.135 206691 45.465 7.482 3.148 38714 45.460 7.493 3.622 57611 45.419 1.838 3.137 178012 45.422 1.838 3.625 257306 45.446 0.813 3.141 125476 45.421 0.812 3.625 134147 50.751 2.559 1.861 58854 50.653 7.907 1.836 116224 50.674 4.284 1.859 57719 50.624 2.433 1.850 104850 50.729 3.142 1.870 70587 50.602 3.635 1.855 93956 50.567 7.483 1.848 81746 36.928 1.929 5.106 166441 36.846 7.564 5.100 55616 36.952 1.789 5.110 94036 37.047 1.558 5.110 73549 36.889 0.774 5.104 388362 36.981 8.529 5.104 311453 40.731 3.826 1.764 63122 40.846 7.905 1.771 60275 40.732 7.595 1.759 337362 40.740 1.758 1.761 1712907 40.787 1.549 1.756 296855 40.718 0.776 1.762 670510 39.049 2.212 0.722 332289 39.064 3.839 0.721 552503 39.039 7.902 0.719 87381 39.078 2.443 0.730 52348 39.072 7.606 0.720 154999 39.055 5.113 0.722 41688 39.060 1.540 0.728 1508334 39.080 1.758 0.722 1230952 39.045 8.550 0.721 230935 51.471 1.922 0.600 150653 51.455 7.594 0.596 52255 51.436 7.589 1.556 118334 51.466 1.764 0.600 174241 51.497 0.726 0.599 687434 51.498 0.600 1.561 748314 51.491 1.559 0.599 535546 42.225 1.917 0.792 183181 42.241 5.494 0.789 45679 42.194 9.147 0.792 52231 42.202 3.852 0.795 225331 42.224 1.503 0.793 1297889 42.253 2.203 0.796 91025 42.216 7.593 0.792 154318 42.235 5.106 0.792 165655 42.225 1.759 0.793 1015949 42.221 0.792 0.794 18021176 42.226 8.531 0.793 489735 42.157 5.871 0.802 49095 42.222 1.072 0.794 686162 33.383 5.492 1.852 71414 33.424 9.147 1.849 56911 33.386 3.174 1.847 271684 33.387 8.515 1.846 307610 43.426 8.512 3.190 67147 51.243 3.179 1.634 579020 51.179 8.504 1.635 134159 51.220 8.513 1.671 131252 34.598 9.175 5.855 93224 34.640 2.195 5.855 124917 34.601 0.794 5.853 84471 34.634 1.408 5.854 79778 34.613 3.950 5.856 158129 34.579 1.068 5.856 238867 34.594 8.560 5.855 336404 47.591 2.208 3.952 82074 47.518 7.690 3.938 48894 47.596 6.081 3.951 52333 47.580 1.404 3.949 469453 47.579 5.868 3.950 258294 47.593 1.071 3.949 577779 47.592 8.556 3.947 209044 47.553 9.162 1.075 105141 47.550 2.198 1.076 660116 47.535 4.573 1.078 124610 47.637 2.700 1.076 51343 47.542 1.491 1.076 1715623 47.603 4.796 1.075 103074 47.550 5.866 1.077 437882 47.550 3.944 1.076 652481 47.529 0.799 1.076 1675700 47.555 8.541 1.077 582179 31.598 7.676 4.695 54087 31.747 8.545 4.702 86520 31.695 1.912 4.698 208339 31.789 8.105 4.697 274010 31.709 2.222 4.697 166418 34.707 5.251 1.901 35576 34.806 1.499 1.913 107098 34.675 1.484 2.233 94919 34.768 0.193 1.913 227502 34.680 0.194 2.229 143458 34.773 8.554 1.913 154306 34.666 8.553 2.226 117426 34.743 7.548 1.915 64592 34.638 6.821 1.911 34929 34.784 8.108 1.918 115906 34.733 0.804 2.226 444915 34.756 1.224 1.916 102909 34.767 1.239 2.235 142509 34.753 2.222 1.914 3491648 34.762 0.804 1.914 502196 34.736 1.914 2.226 2827174 34.724 8.110 2.222 111924 34.748 7.543 2.230 210073 34.608 6.826 2.229 76234 44.862 8.492 3.293 70308 44.852 3.730 3.292 59579 44.944 7.592 3.300 36946 44.863 2.287 3.297 63925 44.878 8.102 3.293 96464 44.924 3.293 4.325 162946 44.936 4.328 3.294 108287 44.899 8.411 3.293 111608 44.869 8.411 4.339 107038 53.661 2.015 4.503 204334 53.710 8.410 4.508 99410 53.680 1.643 4.509 163681 53.682 1.201 4.503 208835 53.667 0.807 4.505 843886 42.900 0.195 1.170 113320 42.901 0.201 1.648 96862 42.970 8.411 1.649 57471 42.823 4.504 1.176 25850 42.824 4.505 1.639 28998 42.950 1.178 1.647 606276 42.893 1.638 1.644 639945 42.930 0.816 1.645 532061 49.274 0.196 0.825 1325953 49.290 6.392 0.826 239780 49.353 1.917 0.828 150242 49.344 2.217 0.826 119095 49.301 1.637 0.825 630285 49.310 1.217 0.824 1268493 49.318 6.859 0.824 135363 46.897 0.198 0.812 429990 46.927 2.005 0.812 371863 46.950 1.935 0.815 289681 46.940 7.549 0.816 124258 46.925 6.832 0.813 143410 46.884 8.409 0.809 75431 46.924 4.506 0.812 427925 47.013 1.639 0.812 440738 46.920 1.220 0.812 1470945 46.954 2.216 0.812 320082 51.803 0.197 1.232 283149 51.842 1.882 1.238 145743 51.770 8.409 1.231 54386 51.879 2.228 1.233 88822 51.820 0.813 1.232 1072981 51.797 1.230 1.236 2589786 45.409 8.213 3.166 87069 45.371 3.963 3.169 130864 45.348 3.174 3.973 240313 38.733 8.867 4.612 50276 38.839 1.991 4.608 333806 38.944 7.302 4.607 55811 32.143 4.443 1.979 42025 32.014 4.583 2.018 45724 32.095 7.307 1.996 39637 50.482 8.221 3.210 36189 50.539 3.966 3.192 112007 50.509 3.810 3.193 294641 50.497 1.939 3.194 147248 50.474 1.926 3.798 266247 50.479 7.313 3.194 31063 50.479 7.317 3.807 44192 50.518 3.190 3.807 389746 50.494 2.015 3.193 161367 50.512 3.173 1.900 106417 50.414 3.196 2.043 90426 50.358 3.811 1.912 67227 50.316 3.817 2.045 77986 50.286 7.308 1.891 44337 50.489 7.336 2.055 41154 52.467 7.304 4.183 139751 52.352 1.516 4.183 678590 52.351 8.673 4.183 426685 44.501 6.400 1.522 52874 44.473 7.307 1.516 949273 44.466 4.187 1.517 768214 44.450 8.672 1.515 434772 44.488 2.600 1.515 149934 44.479 2.843 1.517 75312 44.490 6.892 1.522 45683 44.483 1.989 1.515 94724 53.149 8.682 4.283 326214 53.026 2.594 4.278 176100 53.073 2.852 4.279 162416 53.134 3.642 4.277 189212 38.231 6.396 2.586 90700 38.268 6.395 2.845 63274 38.277 1.511 2.585 81649 38.294 8.690 2.588 75194 38.308 4.289 2.585 105648 38.232 2.586 2.848 1286250 38.234 2.851 2.587 1403820 38.059 6.895 2.592 117959 38.291 6.911 2.850 112729 39.745 2.081 4.325 99616 39.905 2.391 4.333 135440 39.932 7.690 4.336 244219 39.862 8.748 4.341 80670 54.999 4.327 2.093 59366 55.000 4.323 2.376 0 55.000 2.087 2.075 0 55.000 2.075 2.385 0 54.999 3.640 2.093 42228 55.000 3.636 2.395 0 54.934 1.918 2.093 202633 55.000 1.930 2.369 0 55.000 7.694 2.074 0 55.000 7.706 2.393 0 55.000 8.746 2.087 0 50.558 8.674 3.651 178412 50.568 4.285 3.644 176716 50.516 1.900 3.655 482835 51.476 4.309 1.903 34386 51.557 2.377 1.909 136632 51.493 3.653 1.917 249650 51.524 7.680 1.905 40341 51.555 8.714 1.900 36070 36.960 7.709 4.185 93134 36.930 1.751 4.176 485427 36.907 0.857 4.179 96232 36.936 1.116 4.181 77534 36.982 8.763 4.171 108648 36.954 0.708 4.178 591560 39.280 7.698 1.759 70699 39.312 4.176 1.752 292214 39.230 0.856 1.755 154386 39.298 1.123 1.751 273642 39.273 8.756 1.746 51619 39.294 0.707 1.752 1149729 38.121 7.378 0.700 227281 38.132 6.100 0.699 215060 38.135 7.691 0.700 90680 38.076 4.164 0.694 57422 38.121 1.761 0.701 856180 38.129 1.120 0.701 1095718 38.139 3.950 0.691 43839 38.125 2.068 0.695 127411 38.133 2.257 0.699 75242 38.139 2.520 0.695 50208 38.119 3.166 0.700 250044 38.113 8.160 0.701 99560 38.130 1.262 0.700 164516 50.399 7.704 0.862 128810 50.410 7.706 1.125 117350 50.301 4.184 1.127 41375 50.389 1.755 1.124 308551 50.392 0.856 1.123 1205813 50.619 8.721 0.840 79545 50.422 8.747 1.126 78836 50.396 0.707 1.124 1030178 41.785 7.694 0.713 150811 41.773 4.175 0.709 545593 41.773 1.118 0.706 430580 41.791 8.722 0.710 128876 41.824 2.030 0.706 121666 41.765 1.751 0.707 1898641 50.219 8.752 4.531 121106 50.176 1.277 4.531 721224 50.165 8.457 4.535 193056 47.357 8.753 1.282 349053 47.350 4.536 1.280 246525 47.384 8.464 1.279 250824 47.350 3.595 1.280 284129 47.319 4.339 1.278 138320 47.353 7.471 1.279 111628 47.331 1.831 1.281 300663 47.337 2.253 1.281 106477 47.305 2.528 1.282 79058 47.352 2.055 1.279 422282 34.458 3.788 4.202 115349 34.468 4.023 4.195 137870 34.426 8.533 4.200 323469 39.671 4.199 3.775 110004 39.704 4.198 3.991 162846 39.731 3.790 4.000 540014 39.743 1.201 3.783 82172 39.784 8.481 3.782 149129 39.719 8.477 4.005 118152 54.509 3.054 4.861 280111 40.202 2.509 3.066 553115 40.338 7.676 2.520 94641 40.282 7.676 3.053 73605 40.276 8.560 3.055 65476 35.720 8.620 4.397 135787 35.798 3.894 4.396 465691 35.868 7.227 4.386 66186 39.841 8.620 3.893 212348 39.830 4.401 3.888 257382 39.822 7.239 3.897 49756 39.821 1.178 3.888 163215 34.632 4.591 4.758 5748 47.940 4.753 4.590 56632 47.868 1.177 4.591 681600 47.860 1.463 4.605 75486 47.849 9.136 4.593 173625 48.082 1.984 4.614 50123 47.739 8.277 4.582 47929 45.513 7.235 1.180 241801 45.480 4.591 1.180 190709 45.434 5.696 1.179 71284 45.522 9.127 1.178 55243 45.573 8.281 1.187 70976 31.444 9.125 4.010 86375 42.145 9.124 1.461 671566 35.495 9.143 4.029 221604 35.467 1.925 4.034 544062 35.373 2.268 4.037 486570 35.497 7.388 4.027 69660 35.418 1.457 4.031 479877 52.849 9.134 1.923 227954 52.837 9.136 2.014 205790 52.848 4.029 2.014 286447 52.909 2.261 2.023 748977 52.856 2.373 1.909 643019 52.792 8.299 2.017 55950 52.928 1.458 2.019 97850 36.625 1.451 2.257 61767 36.615 1.450 2.375 73020 36.605 9.138 2.255 81339 36.552 9.138 2.373 91435 36.608 4.031 2.262 147292 36.607 4.033 2.375 176007 36.593 1.998 2.263 610086 36.614 1.997 2.374 671728 36.605 8.289 2.271 39534 36.582 8.291 2.378 28469 47.101 1.279 3.590 261622 47.078 1.278 4.348 191756 47.087 8.281 3.589 135704 47.107 8.283 4.353 164184 47.142 3.593 4.350 297569 47.104 4.351 3.590 160491 47.081 8.063 3.593 37573 47.086 8.057 4.353 44704 46.999 7.460 3.588 44860 47.124 1.838 3.593 55690 47.163 2.050 3.584 49079 47.138 2.227 3.589 39933 36.690 3.391 3.991 50303 36.496 8.059 3.994 82193 36.533 7.495 3.998 55260 36.622 2.604 4.002 53559 36.584 1.817 3.995 288268 33.058 8.074 1.899 65831 33.048 4.002 1.911 61004 32.952 7.395 1.897 45337 54.186 4.009 1.516 84652 54.163 4.013 1.735 79690 54.189 8.061 1.516 43841 54.139 8.081 1.732 48279 54.125 1.508 1.736 1235852 54.172 1.743 1.514 1465601 54.158 2.797 1.516 117235 54.160 2.785 1.736 131344 54.200 2.899 1.515 185864 54.200 2.907 1.735 116535 42.332 4.014 2.906 153385 42.213 8.056 2.776 63873 42.230 1.746 2.910 496596 42.228 1.504 2.776 437937 50.357 8.061 1.824 103871 50.221 4.001 1.813 78711 50.297 1.503 1.821 158855 50.320 2.782 1.816 47954 55.000 7.393 3.975 0 55.000 1.450 3.978 0 55.000 1.793 3.984 0 31.094 3.188 3.971 77897 54.914 2.235 3.976 112794 34.116 1.827 3.965 373929 34.047 2.045 3.951 234644 34.166 2.525 3.969 171459 34.159 7.480 3.963 221333 53.191 0.701 1.833 272858 53.160 0.706 2.055 88596 53.302 8.751 1.823 134133 53.209 1.279 2.056 205486 53.208 3.975 1.830 192462 53.176 1.835 2.050 895367 53.194 7.477 1.835 229781 53.199 7.488 2.059 160599 34.794 0.690 2.237 73917 34.776 0.690 2.511 36760 34.805 1.277 2.520 50109 34.790 1.452 2.517 45049 34.826 7.466 2.519 192325 34.835 3.974 2.261 145089 34.794 3.975 2.522 109631 34.856 1.835 2.520 208959 34.856 2.059 2.520 298455 34.741 7.159 2.517 80144 34.847 2.255 2.521 1478287 34.883 2.520 2.254 1506040 54.623 7.517 4.555 74157 54.527 6.944 4.558 48734 37.714 7.530 2.603 63500 37.840 3.991 2.604 52508 31.921 6.969 4.398 50327 32.024 1.764 4.377 63385 32.147 1.411 4.383 73913 32.115 7.965 4.386 158401 32.102 2.204 4.385 80798 53.508 7.721 1.799 37899 53.569 6.986 1.792 57097 53.554 6.979 2.220 41553 44.719 3.977 3.412 38256 44.668 6.986 3.182 41105 44.691 1.802 3.194 89477 44.682 1.794 3.409 73704 44.665 3.194 3.411 445360 44.638 3.414 3.195 392449 44.665 7.589 3.198 71712 44.687 7.597 3.400 43954 44.693 1.419 3.196 93781 44.692 1.415 3.406 83427 44.646 2.211 3.194 155338 44.643 2.209 3.406 131832 52.112 7.730 1.420 50636 52.039 6.987 1.403 31481 52.079 6.982 2.198 65582 51.983 1.419 2.198 149215 52.051 2.205 1.424 177612 51.939 3.205 1.436 58237 52.148 3.421 1.427 47784 31.239 2.100 5.123 44181 31.330 9.656 5.121 93489 31.215 7.938 5.113 50833 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5.603 0.822 40781 38.218 9.345 0.828 81607 38.203 5.050 0.828 55452 38.265 1.872 0.828 953439 38.278 1.730 0.827 983424 38.263 1.161 0.829 254493 51.541 9.343 1.725 43591 41.678 5.049 0.696 90828 41.672 9.579 0.690 176987 41.685 5.371 0.696 41859 37.884 5.025 5.399 51983 38.124 1.654 5.395 72153 38.062 0.695 5.395 140854 37.949 4.014 5.393 26289 38.024 1.097 5.394 242402 38.048 9.961 5.399 344258 45.863 9.095 4.010 48484 45.899 2.685 4.016 439113 45.896 0.711 4.013 68119 45.897 9.605 4.014 124634 45.838 1.100 4.019 698637 46.001 9.957 4.015 35443 45.193 2.421 1.097 297848 45.231 3.027 1.101 113357 45.160 6.857 1.096 71899 45.168 7.434 1.097 100546 45.181 8.700 1.096 107613 45.210 2.686 1.101 144282 45.196 5.409 1.098 281295 45.198 4.021 1.095 455672 45.185 9.962 1.096 290047 53.201 9.231 5.474 43514 53.391 9.066 5.459 32957 53.280 9.960 5.487 58589 53.298 1.267 5.479 177033 53.443 1.701 5.479 97502 53.147 1.640 5.476 60294 53.320 8.681 5.479 346077 53.312 0.757 5.478 330956 43.827 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1.094 3.721 52671 40.911 1.095 3.782 72349 40.875 8.703 3.707 78550 40.997 8.693 3.782 76995 40.923 5.371 3.711 141924 40.934 5.371 3.782 173285 39.720 1.264 4.507 172656 39.784 1.872 4.506 177737 39.759 2.413 4.508 202213 39.676 2.165 4.503 81498 39.753 7.714 4.509 347613 32.060 4.543 1.874 68580 32.171 1.872 2.414 1082679 32.191 2.411 1.871 981848 32.227 3.741 1.873 77040 32.179 3.755 2.425 35194 32.166 2.168 2.412 617645 32.205 7.721 1.868 60006 32.227 7.725 2.424 62351 32.204 0.750 1.864 65550 50.408 5.367 3.742 127789 50.381 5.365 3.993 136749 50.376 3.735 3.997 390175 50.365 4.021 3.998 172141 50.387 2.168 3.996 229723 50.347 1.902 3.999 118215 50.406 2.417 3.991 60626 50.308 2.181 3.749 334538 52.024 2.918 2.180 68811 51.989 3.986 2.192 134593 51.950 0.764 2.178 54493 54.582 9.225 4.352 48365 54.493 1.844 4.352 60833 54.530 7.720 4.365 106023 54.535 1.179 4.356 268262 54.575 1.423 4.350 758112 54.629 8.421 4.349 1114537 54.616 1.525 4.343 473594 54.584 0.795 4.353 876588 42.505 7.719 1.179 199054 42.523 4.370 1.165 202626 42.501 1.429 1.179 2006960 42.480 4.356 1.427 314519 48.773 7.892 0.827 116599 48.885 4.349 0.829 258230 48.814 1.400 0.828 1027149 48.214 7.716 0.819 33653 48.244 4.357 0.818 349295 48.241 1.365 0.818 1627780 48.265 0.813 0.817 46473040 48.257 8.412 0.813 71760 50.864 9.236 1.356 57798 50.816 7.712 1.352 95064 50.883 4.356 1.362 44523 55.000 1.431 4.344 0 55.000 0.764 4.345 0 55.000 8.415 4.347 0 42.407 8.420 1.522 310397 48.944 8.412 0.829 122851 48.850 1.518 0.829 560846 47.229 8.413 0.753 146716 47.240 4.347 0.752 573345 47.226 1.488 0.743 1964922 51.003 8.419 1.512 218571 51.023 4.357 1.514 89943 32.418 8.407 4.159 180416 32.429 1.834 4.160 550789 32.414 2.102 4.156 233958 54.449 8.409 1.848 191582 54.427 4.153 1.851 318078 54.512 2.093 1.841 1537351 36.280 8.412 2.143 54369 36.298 4.162 2.132 93993 31.965 6.958 4.526 100540 31.966 2.992 4.526 1523767 31.887 3.092 4.575 945870 31.832 8.171 4.573 27316 33.279 3.055 4.398 179319 54.192 4.410 3.176 87795 ; save_ save_d2o_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_in_D2O _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 66.937 7.964 3.615 10543742 62.894 1.264 4.089 3835018 62.971 1.284 4.011 6119036 62.100 1.506 5.402 24807086 57.294 3.162 4.393 43101040 55.896 3.011 4.555 166245088 53.185 1.298 5.278 8993163 50.205 3.592 4.530 4243831 43.273 3.783 3.279 6569866 43.452 0.898 3.142 9652187 40.051 4.570 2.669 17230598 40.107 0.198 2.755 8519344 36.252 3.020 2.350 1449650 36.279 4.151 2.078 20985276 33.979 4.034 2.098 19157194 33.989 2.247 2.095 137543072 34.444 2.452 1.882 4234864 31.507 4.953 2.339 12217400 31.549 0.923 2.345 39954704 31.539 0.786 2.339 29456264 31.405 2.106 2.681 35635032 31.401 2.249 2.682 24978124 31.395 4.032 2.560 18277454 31.441 4.036 2.685 25080040 31.458 2.682 2.685 576627904 31.409 2.561 2.560 535034144 31.281 0.179 2.434 7694562 30.436 1.826 1.801 1044693376 29.426 1.508 1.494 796976704 29.310 4.578 1.494 21900900 28.894 0.808 1.536 20287886 29.353 0.813 1.673 11608762 21.669 0.546 0.367 41874508 20.748 2.104 1.925 76659360 33.853 0.763 2.595 10409834 43.332 1.916 3.281 99883960 43.353 1.654 3.281 82777448 43.332 1.916 3.281 99883960 43.353 1.654 3.281 82777448 36.241 1.862 2.083 113004872 55.896 3.011 4.555 166245088 40.073 0.198 2.668 8185204 66.937 7.964 3.615 10543742 30.439 4.151 1.801 48687224 45.587 1.710 4.331 12123087 63.482 4.428 3.911 84878128 61.045 0.180 5.114 15154126 54.693 1.847 4.347 10466166 30.372 7.044 3.055 13152050 40.476 1.776 3.058 7450444 40.107 0.198 2.755 8519344 36.241 1.862 2.083 113004872 43.450 4.071 3.139 13973439 43.410 1.864 3.149 69734600 52.450 0.758 4.937 27988512 27.975 3.415 2.162 24880664 33.171 1.805 1.808 521397152 36.208 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26943264 41.822 0.798 2.011 28088290 29.356 1.526 1.540 931660800 57.908 1.712 4.127 87858776 41.791 1.518 2.874 230965312 27.318 1.646 1.638 1125455616 21.461 2.105 1.262 13474968 33.657 0.690 1.917 102153624 61.091 1.318 5.020 33305312 26.543 1.139 0.860 216162512 26.578 2.143 0.856 32844216 26.876 4.255 0.692 18415372 24.949 1.605 0.270 111678296 55.327 1.412 4.186 148471248 31.926 3.901 2.182 47013652 32.066 0.965 2.187 111779096 29.353 0.813 1.673 11608762 54.987 1.335 4.579 53838948 29.273 2.873 1.538 63220128 24.742 0.825 1.360 -5197752 41.033 1.620 1.647 331009408 57.838 3.337 3.915 7740656 43.213 1.396 2.429 17647472 63.702 4.219 4.384 148080176 56.105 0.781 3.861 46640608 19.691 0.809 1.506 154335936 30.279 0.857 1.762 40645336 45.587 1.710 4.331 12123087 23.578 3.574 0.842 65191068 23.546 1.596 0.843 121221304 15.159 0.199 0.731 15954498 34.698 0.816 2.227 39914692 61.045 0.180 5.114 15154126 54.235 0.891 5.612 28090444 62.113 0.721 5.402 19137484 30.210 4.123 1.873 75921280 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25.026 4.585 1.303 29636072 25.067 4.581 1.387 20497418 25.019 1.852 1.301 27237320 25.111 1.852 1.387 27168606 25.008 1.315 1.298 213537200 25.086 1.365 1.389 199256880 25.061 2.870 1.388 17164006 60.023 4.225 5.070 45274248 60.082 1.266 5.066 65055248 60.036 4.519 5.070 23148088 60.208 0.810 5.060 47558204 72.044 5.068 4.226 42928000 72.050 1.273 4.225 70559808 72.048 5.481 4.220 6396226 72.059 0.777 4.226 19072012 72.023 0.303 4.229 6759596 22.891 7.062 1.273 10837246 22.867 6.814 1.272 45679220 22.988 1.889 1.274 54271432 22.865 5.068 1.272 60034964 22.883 4.226 1.271 85785152 23.001 0.771 1.273 69900800 50.892 0.807 4.699 25424040 50.863 1.366 4.699 69546296 50.861 0.218 4.699 35084524 50.846 1.911 4.700 10038575 50.849 0.714 4.706 20383048 50.891 4.285 4.699 8088138 50.877 2.452 4.701 8609940 50.908 5.093 4.703 6376758 20.455 5.074 1.367 10332596 20.477 0.822 1.365 137882080 20.470 4.693 1.364 107202592 20.471 0.218 1.365 33144174 20.463 1.866 1.363 10855809 20.481 5.488 1.367 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5.612 28090444 54.247 2.101 5.613 19863016 37.461 0.684 2.099 7046380 37.424 0.684 2.313 6004268 37.401 4.917 2.103 8137208 37.257 4.934 2.327 3361855 37.372 6.400 2.105 5305771 37.430 6.389 2.307 6056185 37.427 5.605 2.104 8546831 37.428 5.610 2.313 5915068 37.302 1.937 2.310 12667664 37.388 2.314 2.103 30155706 37.390 2.101 2.313 39968740 60.214 4.666 5.056 20416724 60.226 1.870 5.056 13209674 60.229 1.743 5.057 13214852 60.210 4.028 5.058 5807782 40.595 0.729 1.857 36022832 40.598 0.851 1.858 50877584 40.642 1.162 1.860 13106757 14.370 2.438 0.835 16901488 14.389 2.139 0.837 13826311 14.356 5.052 0.835 13552444 14.349 1.880 0.837 82141776 14.331 0.840 0.837 1443113984 14.328 1.742 0.837 82141128 14.334 1.156 0.836 45817140 27.767 5.073 1.738 9067283 17.786 5.048 0.703 39964420 62.093 5.022 5.402 21285888 62.100 4.012 5.402 8506735 62.099 1.109 5.402 30770498 62.128 1.270 5.400 14487955 69.895 2.687 4.015 54264964 69.881 0.717 4.013 15328245 69.939 5.047 4.014 6965568 69.873 5.414 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5.474 1.638 12592587 28.000 0.762 1.643 146344832 54.833 1.912 5.372 14505241 54.862 2.414 5.377 5049332 54.848 4.006 5.370 24681218 54.840 2.177 5.373 8501175 54.835 3.743 5.371 44724256 64.937 1.110 3.699 5131768 64.917 1.112 3.784 7751001 64.902 5.373 3.697 23577176 64.924 5.374 3.784 25022408 63.789 5.074 4.512 28727920 63.791 1.276 4.512 35819980 63.941 0.821 4.508 8959424 63.800 1.879 4.513 29208928 63.797 2.417 4.513 36880672 63.766 2.156 4.512 13427040 32.301 4.521 1.874 24113550 32.363 1.874 2.417 75447176 32.500 2.421 1.872 88187920 32.373 2.157 1.876 40583200 50.484 5.374 3.745 19047832 50.485 5.368 4.007 20588410 50.470 3.739 4.007 41554248 50.481 2.174 4.006 20121186 50.487 1.903 4.010 15150284 50.466 2.417 4.006 9055153 28.063 2.929 2.194 9838677 28.026 4.517 2.156 13541084 28.083 3.981 2.196 23557486 54.478 1.183 4.364 38071992 54.636 1.442 4.347 113181704 54.634 0.788 4.348 132679104 42.761 4.549 1.178 15767834 42.407 1.846 1.431 12755070 42.553 5.069 1.178 9663477 42.526 5.071 1.452 4904246 42.559 4.362 1.182 33298812 42.551 1.180 1.444 128348624 42.577 1.434 1.180 146455568 42.419 0.808 1.431 121090768 42.485 4.350 1.432 63800420 42.418 1.437 1.428 602385472 24.613 5.074 0.829 11648594 24.835 2.449 0.827 11923161 24.647 1.370 0.823 303932096 24.499 4.357 0.823 110461248 26.950 4.563 1.355 7101334 26.920 5.069 1.358 14236886 26.922 4.356 1.359 15723954 26.927 1.184 1.357 57505352 26.943 0.826 1.358 93322320 42.425 4.343 1.531 38387240 42.431 0.816 1.530 63678608 42.424 1.522 1.532 521770784 24.790 1.381 0.827 310956256 23.321 7.733 0.732 12221527 23.281 4.339 0.749 102548400 27.086 4.343 1.520 20487634 27.389 0.791 1.518 144421936 56.501 1.838 4.152 105931352 56.505 2.099 4.153 40572320 56.149 4.530 4.157 16740547 56.491 2.972 4.152 7965958 36.263 4.152 2.133 18863358 56.103 6.908 4.508 21971314 56.091 2.975 4.506 262532224 30.582 4.136 2.964 7389502 30.551 4.519 2.969 153095520 30.545 6.918 2.969 37583976 30.348 4.564 3.104 39588376 57.294 3.162 4.393 43101040 30.384 4.390 3.039 24255766 30.393 4.391 3.165 28832172 ; save_ save_d2o_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_format text _Text_data ; w1 w2 w3 Data Height 133.361 0.743 7.073 78790 132.342 4.698 7.034 120980 118.000 3.356 6.848 58445 120.000 4.523 6.643 3875 119.559 1.842 6.925 105478 119.561 1.421 6.927 66860 119.597 0.831 6.926 85526 119.523 2.051 7.067 74659 118.355 1.285 6.818 421878 133.273 4.460 7.246 317825 133.282 3.062 7.246 485939 133.230 3.339 7.246 378533 133.228 6.856 7.247 1845252 133.300 3.896 7.245 81276 133.232 0.700 7.248 79843 118.031 3.054 6.855 60219 118.094 3.340 6.855 69969 118.078 7.245 6.854 2457209 118.108 1.581 6.842 104176 118.086 0.539 6.852 187560 118.070 0.705 6.852 178513 133.411 3.907 7.073 202557 133.418 2.549 7.074 302293 133.451 3.337 7.071 244277 133.447 7.076 7.072 3055364 133.465 6.827 7.073 1238985 133.394 1.286 7.078 109349 118.327 7.073 6.821 1261941 118.371 1.711 6.817 157323 118.446 1.849 6.818 116988 118.355 1.285 6.818 421878 118.329 2.526 6.814 137461 130.185 1.195 7.377 102606 132.171 4.697 7.025 121712 132.252 2.969 7.039 55804 132.395 3.433 7.024 81878 132.118 0.349 7.021 63284 132.241 5.107 7.030 114273 132.185 2.724 7.022 232058 132.175 3.257 7.022 164115 132.228 4.242 7.034 85521 131.097 1.187 7.230 121416 133.797 1.003 6.910 343146 133.795 1.865 6.903 146647 133.813 1.601 6.901 64512 133.814 4.699 6.911 117380 133.852 2.524 6.907 390262 133.821 6.527 6.909 786726 117.149 0.540 6.521 202053 117.033 0.692 6.523 155994 117.074 1.700 6.523 363788 117.121 3.058 6.521 53369 117.183 3.877 6.523 74222 117.053 1.000 6.522 263750 116.927 2.542 6.520 80651 117.032 6.914 6.523 1057750 119.695 3.084 7.057 256560 119.614 4.538 6.928 240188 119.623 2.982 6.928 763547 ; 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_format text _Text_data ; w1 w2 w3 w4 Data Height 30.298 30.381 3.007 3.408 346730 13.940 13.617 5.380 5.377 320949 13.940 23.352 3.769 5.383 140345 13.940 18.139 1.467 1.921 337655 13.940 21.477 1.145 1.917 327335 20.528 32.106 2.196 1.938 102048 17.162 31.375 2.680 2.118 598349 17.201 24.994 0.835 2.120 186366 17.172 23.226 0.756 2.119 393857 17.194 32.189 1.881 2.119 225494 26.924 17.222 1.906 0.867 366249 27.407 27.481 1.541 0.854 359990 27.558 17.153 0.219 0.856 189284 15.343 28.994 1.260 0.762 479061 33.986 21.229 0.769 0.773 1501186 33.986 23.537 0.762 0.763 6489902 17.191 27.489 0.844 0.220 212222 18.723 17.161 1.000 0.998 -837179 13.940 21.811 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