data_15317 save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Colwellia psychrerythraea protein CPS_2611. Northeast Structural Genomics target CsR4. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Wang Huang . . 4 Nwosu Chioma . . 5 Cunningham Kellie . . 6 Owens Leah . . 7 Ma Li-Chung . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Michael C. . 11 Swapna G.V.T. . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Kennedy Michael A. . stop_ _BMRB_accession_number 15317 _BMRB_flat_file_name bmr15317.str _Entry_type new _Submission_date 2007-06-19 _Accession_date 2007-06-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "homodimer, all helix" loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 336 "15N chemical shifts" 80 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR structure of Colwellia psychrerythraea protein CPS_2611. Northeast Structural Genomics target CsR4. ; _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 Cort John R. . 3 Montelione Gaetano A. . 4 Kennedy Michael A. . stop_ _Journal_abbreviation "Not known" _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword dimer helix stop_ save_ save_assembly _Saveframe_category molecular_system _Mol_system_name protein loop_ _Mol_system_component_name _Mol_label "subunit 1" $protein "subunit 2" $protein stop_ _System_molecular_weight 17170 _System_physical_state native _System_oligomer_state dimeric _System_paramagnetic no _Details homodimer save_ save_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein _Molecular_mass 17170 _Mol_thiol_state "all free" loop_ _Biological_function dimer unknown stop_ _Residue_count 76 _Mol_residue_sequence ; MPIVSKYSNERVEKIIQDLL DVLVKEEVTPDLALMCLGNA VTNIIAQVPESKRVAVVDNF TKALKQSVLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 ILE 4 VAL 5 SER 6 LYS 7 TYR 8 SER 9 ASN 10 GLU 11 ARG 12 VAL 13 GLU 14 LYS 15 ILE 16 ILE 17 GLN 18 ASP 19 LEU 20 LEU 21 ASP 22 VAL 23 LEU 24 VAL 25 LYS 26 GLU 27 GLU 28 VAL 29 THR 30 PRO 31 ASP 32 LEU 33 ALA 34 LEU 35 MET 36 CYS 37 LEU 38 GLY 39 ASN 40 ALA 41 VAL 42 THR 43 ASN 44 ILE 45 ILE 46 ALA 47 GLN 48 VAL 49 PRO 50 GLU 51 SER 52 LYS 53 ARG 54 VAL 55 ALA 56 VAL 57 VAL 58 ASP 59 ASN 60 PHE 61 THR 62 LYS 63 ALA 64 LEU 65 LYS 66 GLN 67 SER 68 VAL 69 LEU 70 GLU 71 HIS 72 HIS 73 HIS 74 HIS 75 HIS 76 HIS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $protein "Colwellia psychrerythraea" 28229 Bacteria ? Colwellia psychrerythraea CPS_2611 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $protein "recombinant technology" ? Escherichia coli "BL21 DE3 pMGK" pET21 stop_ save_ save_NC_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 1 mM "[U-13C; U-15N]" "sodium chloride" 100 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" DTT 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" "calcium chloride" 5 mM "natural abundance" stop_ save_ save_NC5_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 1.1 mM "[U-5% 13C; U-100% 15N]" "sodium chloride" 100 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" DTT 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" stop_ save_ save_NC_in_D2O _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 1.0 mM "[U-13C; U-15N]" "sodium chloride" 100 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" DTT 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" stop_ save_ save_NC50_sample_in_D2O _Saveframe_category sample _Sample_type solution _Details ; 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein 0.5 mM "[U-13C; U-15N]" "sodium chloride" 100 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" DTT 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" protein 0.5 mM "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_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 3.1 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 validation" 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_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 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_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_aliph_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY aliph" _Sample_label $NC_sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $NC5_sample save_ save_4D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name "4D 1H-13C NOESY" _Sample_label $NC_in_D2O save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $NC_sample save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNHA" _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $NC_sample save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCA" _Sample_label $NC_sample save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CO)CA" _Sample_label $NC_sample save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $NC_sample save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name "3D C(CO)NH" _Sample_label $NC_sample save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-COSY" _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $NC_sample save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $NC_in_D2O save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $NC_in_D2O save_ save_3D_edited_filtered_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name "3D edited filtered 1H-13C NOESY" _Sample_label $NC50_sample_in_D2O save_ save_3D_1H-13C_NOESY_arom_20 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY arom" _Sample_label $NC_sample 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 5.5 0.2 pH pressure 1 ? atm "ionic strength" 0.1 0.02 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 external direct ? "separate tube (no insert) similar to the experimental sample tube" ? 1 DSS C 13 "methyl protons" ppm 0 external indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0 external indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $AutoAssign stop_ loop_ _Sample_label $NC_sample $NC5_sample $NC_in_D2O $NC50_sample_in_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "subunit 1" loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.40 0.02 1 2 2 2 PRO HB2 H 1.97 0.02 2 3 2 2 PRO HB3 H 2.42 0.02 2 4 2 2 PRO HD2 H 3.37 0.02 2 5 2 2 PRO HD3 H 3.37 0.02 2 6 2 2 PRO HG2 H 1.97 0.02 2 7 2 2 PRO HG3 H 2.03 0.02 2 8 2 2 PRO C C 172.3 0.2 1 9 2 2 PRO CA C 62.2 0.2 1 10 2 2 PRO CB C 32.6 0.2 1 11 2 2 PRO CD C 49.3 0.2 1 12 2 2 PRO CG C 26.3 0.2 1 13 3 3 ILE H H 8.63 0.02 1 14 3 3 ILE HA H 4.19 0.02 1 15 3 3 ILE HB H 1.80 0.02 1 16 3 3 ILE HD1 H 0.83 0.02 1 17 3 3 ILE HG12 H 1.16 0.02 2 18 3 3 ILE HG13 H 1.46 0.02 2 19 3 3 ILE HG2 H 0.87 0.02 1 20 3 3 ILE C C 176.1 0.2 1 21 3 3 ILE CA C 61.5 0.2 1 22 3 3 ILE CB C 38.6 0.2 1 23 3 3 ILE CD1 C 12.8 0.2 1 24 3 3 ILE CG1 C 27.2 0.2 1 25 3 3 ILE CG2 C 17.4 0.2 1 26 3 3 ILE N N 120.7 0.2 1 27 4 4 VAL H H 8.38 0.02 1 28 4 4 VAL HA H 4.14 0.02 1 29 4 4 VAL HB H 2.01 0.02 1 30 4 4 VAL HG1 H 0.93 0.02 1 31 4 4 VAL HG2 H 0.91 0.02 1 32 4 4 VAL C C 175.8 0.2 1 33 4 4 VAL CA C 62.1 0.2 1 34 4 4 VAL CB C 32.8 0.2 1 35 4 4 VAL CG1 C 22.6 0.02 1 36 4 4 VAL CG2 C 20.5 0.02 1 37 4 4 VAL N N 125.5 0.2 1 38 5 5 SER H H 8.45 0.02 1 39 5 5 SER HA H 4.42 0.02 1 40 5 5 SER HB2 H 3.75 0.02 2 41 5 5 SER HB3 H 3.83 0.02 2 42 5 5 SER C C 174.3 0.2 1 43 5 5 SER CA C 57.9 0.2 1 44 5 5 SER CB C 64.0 0.2 1 45 5 5 SER N N 120.5 0.2 1 46 6 6 LYS H H 8.33 0.02 1 47 6 6 LYS HA H 4.15 0.02 1 48 6 6 LYS HB2 H 1.58 0.02 2 49 6 6 LYS HB3 H 1.58 0.02 2 50 6 6 LYS HD2 H 1.57 0.02 2 51 6 6 LYS HD3 H 1.57 0.02 2 52 6 6 LYS HE2 H 2.74 0.02 2 53 6 6 LYS HE3 H 2.93 0.02 2 54 6 6 LYS HG2 H 1.14 0.02 2 55 6 6 LYS HG3 H 1.14 0.02 2 56 6 6 LYS C C 176.0 0.2 1 57 6 6 LYS CA C 56.8 0.2 1 58 6 6 LYS CB C 33.0 0.2 1 59 6 6 LYS CD C 28.9 0.2 1 60 6 6 LYS CE C 39.2 0.2 1 61 6 6 LYS CG C 24.5 0.2 1 62 6 6 LYS N N 123.4 0.2 1 63 7 7 TYR H H 8.15 0.02 1 64 7 7 TYR HA H 4.64 0.02 1 65 7 7 TYR HB2 H 2.73 0.02 2 66 7 7 TYR HB3 H 2.93 0.02 2 67 7 7 TYR HD1 H 7.02 0.02 3 68 7 7 TYR HD2 H 7.02 0.02 3 69 7 7 TYR HE1 H 6.77 0.02 3 70 7 7 TYR HE2 H 6.77 0.02 3 71 7 7 TYR C C 175.4 0.2 1 72 7 7 TYR CA C 56.7 0.2 1 73 7 7 TYR CB C 39.3 0.2 1 74 7 7 TYR CD1 C 133.1 0.02 3 75 7 7 TYR CD2 C 133.1 0.02 3 76 7 7 TYR CE1 C 118.0 0.02 3 77 7 7 TYR CE2 C 118.0 0.02 3 78 7 7 TYR N N 120.0 0.2 1 79 8 8 SER H H 8.36 0.02 1 80 8 8 SER HA H 4.40 0.02 1 81 8 8 SER HB2 H 3.94 0.02 2 82 8 8 SER HB3 H 4.15 0.02 2 83 8 8 SER C C 174.7 0.2 1 84 8 8 SER CA C 57.6 0.2 1 85 8 8 SER CB C 64.0 0.2 1 86 8 8 SER N N 118.1 0.2 1 87 9 9 ASN H H 8.90 0.02 1 88 9 9 ASN HA H 4.40 0.02 1 89 9 9 ASN HB2 H 2.79 0.02 2 90 9 9 ASN HB3 H 2.79 0.02 2 91 9 9 ASN HD21 H 7.73 0.02 1 92 9 9 ASN HD22 H 6.95 0.02 1 93 9 9 ASN C C 176.8 0.2 1 94 9 9 ASN CA C 55.9 0.2 1 95 9 9 ASN CB C 38.3 0.2 1 96 9 9 ASN CG C 176.3 0.2 1 97 9 9 ASN N N 122.3 0.2 1 98 9 9 ASN ND2 N 113.4 0.2 1 99 10 10 GLU H H 8.74 0.02 1 100 10 10 GLU HA H 4.00 0.02 1 101 10 10 GLU HB2 H 1.95 0.02 2 102 10 10 GLU HB3 H 2.00 0.02 2 103 10 10 GLU HG2 H 2.31 0.02 2 104 10 10 GLU HG3 H 2.31 0.02 2 105 10 10 GLU C C 178.5 0.2 1 106 10 10 GLU CA C 59.9 0.2 1 107 10 10 GLU CB C 29.0 0.2 1 108 10 10 GLU CG C 36.6 0.2 1 109 10 10 GLU N N 119.0 0.2 1 110 11 11 ARG H H 7.75 0.02 1 111 11 11 ARG HA H 4.07 0.02 1 112 11 11 ARG HB2 H 1.95 0.02 2 113 11 11 ARG HB3 H 1.95 0.02 2 114 11 11 ARG HD2 H 3.08 0.02 2 115 11 11 ARG HD3 H 3.23 0.02 2 116 11 11 ARG HE H 7.45 0.02 1 117 11 11 ARG HG2 H 1.52 0.02 2 118 11 11 ARG HG3 H 1.72 0.02 2 119 11 11 ARG C C 178.0 0.2 1 120 11 11 ARG CA C 58.8 0.2 1 121 11 11 ARG CB C 30.1 0.2 1 122 11 11 ARG CD C 43.5 0.2 1 123 11 11 ARG CG C 27.0 0.2 1 124 11 11 ARG N N 121.5 0.2 1 125 11 11 ARG NE N 84.6 0.2 1 126 12 12 VAL H H 7.83 0.02 1 127 12 12 VAL HA H 3.42 0.02 1 128 12 12 VAL HB H 2.09 0.02 1 129 12 12 VAL HG1 H 0.90 0.02 1 130 12 12 VAL HG2 H 0.96 0.02 1 131 12 12 VAL C C 177.4 0.2 1 132 12 12 VAL CA C 67.0 0.2 1 133 12 12 VAL CB C 32.1 0.2 1 134 12 12 VAL CG1 C 21.6 0.02 1 135 12 12 VAL CG2 C 23.5 0.02 1 136 12 12 VAL N N 118.8 0.2 1 137 13 13 GLU H H 8.22 0.02 1 138 13 13 GLU HA H 3.89 0.02 1 139 13 13 GLU HB2 H 2.00 0.02 2 140 13 13 GLU HB3 H 2.00 0.02 2 141 13 13 GLU HG2 H 2.25 0.02 2 142 13 13 GLU HG3 H 2.39 0.02 2 143 13 13 GLU C C 178.9 0.2 1 144 13 13 GLU CA C 59.5 0.2 1 145 13 13 GLU CB C 29.0 0.2 1 146 13 13 GLU CG C 36.2 0.2 1 147 13 13 GLU N N 116.8 0.2 1 148 14 14 LYS H H 7.60 0.02 1 149 14 14 LYS HA H 4.03 0.02 1 150 14 14 LYS HB2 H 1.90 0.02 2 151 14 14 LYS HB3 H 2.03 0.02 2 152 14 14 LYS HD2 H 1.57 0.02 2 153 14 14 LYS HD3 H 1.70 0.02 2 154 14 14 LYS HE2 H 2.93 0.02 2 155 14 14 LYS HE3 H 2.93 0.02 2 156 14 14 LYS HG2 H 1.44 0.02 2 157 14 14 LYS HG3 H 1.44 0.02 2 158 14 14 LYS C C 177.7 0.2 1 159 14 14 LYS CA C 59.1 0.2 1 160 14 14 LYS CB C 32.1 0.2 1 161 14 14 LYS CD C 28.9 0.2 1 162 14 14 LYS CE C 41.9 0.2 1 163 14 14 LYS CG C 24.8 0.2 1 164 14 14 LYS N N 120.4 0.2 1 165 15 15 ILE H H 7.83 0.02 1 166 15 15 ILE HA H 3.63 0.02 1 167 15 15 ILE HB H 2.10 0.02 1 168 15 15 ILE HD1 H 0.74 0.02 1 169 15 15 ILE HG12 H 0.82 0.02 2 170 15 15 ILE HG13 H 1.97 0.02 2 171 15 15 ILE HG2 H 0.77 0.02 1 172 15 15 ILE C C 178.2 0.2 1 173 15 15 ILE CA C 65.7 0.2 1 174 15 15 ILE CB C 37.5 0.2 1 175 15 15 ILE CD1 C 14.3 0.2 1 176 15 15 ILE CG1 C 29.2 0.2 1 177 15 15 ILE CG2 C 18.4 0.2 1 178 15 15 ILE N N 119.7 0.2 1 179 16 16 ILE H H 8.08 0.02 1 180 16 16 ILE HA H 3.36 0.02 1 181 16 16 ILE HB H 1.79 0.02 1 182 16 16 ILE HD1 H 0.83 0.02 1 183 16 16 ILE HG12 H 1.14 0.02 2 184 16 16 ILE HG13 H 1.88 0.02 2 185 16 16 ILE HG2 H 0.76 0.02 1 186 16 16 ILE C C 177.5 0.2 1 187 16 16 ILE CA C 66.6 0.2 1 188 16 16 ILE CB C 38.3 0.2 1 189 16 16 ILE CD1 C 15.8 0.2 1 190 16 16 ILE CG1 C 29.6 0.2 1 191 16 16 ILE CG2 C 17.0 0.2 1 192 16 16 ILE N N 117.9 0.2 1 193 17 17 GLN H H 8.01 0.02 1 194 17 17 GLN HA H 3.83 0.02 1 195 17 17 GLN HB2 H 2.17 0.02 2 196 17 17 GLN HB3 H 2.17 0.02 2 197 17 17 GLN HE21 H 7.81 0.02 1 198 17 17 GLN HE22 H 6.84 0.02 1 199 17 17 GLN HG2 H 2.39 0.02 2 200 17 17 GLN HG3 H 2.45 0.02 2 201 17 17 GLN C C 178.0 0.2 1 202 17 17 GLN CA C 58.4 0.2 1 203 17 17 GLN CB C 28.1 0.2 1 204 17 17 GLN CG C 33.9 0.2 1 205 17 17 GLN N N 117.9 0.2 1 206 17 17 GLN NE2 N 115.5 0.2 1 207 18 18 ASP H H 8.71 0.02 1 208 18 18 ASP HA H 4.40 0.02 1 209 18 18 ASP HB2 H 2.53 0.02 2 210 18 18 ASP HB3 H 3.05 0.02 2 211 18 18 ASP C C 179.8 0.2 1 212 18 18 ASP CA C 57.4 0.2 1 213 18 18 ASP CB C 39.9 0.2 1 214 18 18 ASP N N 121.0 0.2 1 215 19 19 LEU H H 8.26 0.02 1 216 19 19 LEU HA H 4.01 0.02 1 217 19 19 LEU HB2 H 1.00 0.02 2 218 19 19 LEU HB3 H 2.33 0.02 2 219 19 19 LEU HD1 H 0.69 0.02 1 220 19 19 LEU HD2 H 0.83 0.02 1 221 19 19 LEU HG H 2.10 0.02 1 222 19 19 LEU C C 178.2 0.2 1 223 19 19 LEU CA C 58.1 0.2 1 224 19 19 LEU CB C 42.4 0.2 1 225 19 19 LEU CD1 C 26.8 0.02 1 226 19 19 LEU CD2 C 24.1 0.02 1 227 19 19 LEU CG C 26.1 0.2 1 228 19 19 LEU N N 120.8 0.2 1 229 20 20 LEU H H 8.16 0.02 1 230 20 20 LEU HA H 3.94 0.02 1 231 20 20 LEU HB2 H 1.40 0.02 2 232 20 20 LEU HB3 H 1.92 0.02 2 233 20 20 LEU HD1 H 0.77 0.02 1 234 20 20 LEU HD2 H 0.85 0.02 1 235 20 20 LEU HG H 1.84 0.02 1 236 20 20 LEU C C 180.1 0.2 1 237 20 20 LEU CA C 57.9 0.2 1 238 20 20 LEU CB C 40.8 0.2 1 239 20 20 LEU CD1 C 26.0 0.02 1 240 20 20 LEU CD2 C 22.0 0.02 1 241 20 20 LEU CG C 26.8 0.2 1 242 20 20 LEU N N 117.3 0.2 1 243 21 21 ASP H H 9.00 0.02 1 244 21 21 ASP HA H 4.42 0.02 1 245 21 21 ASP HB2 H 2.92 0.02 2 246 21 21 ASP HB3 H 2.60 0.02 2 247 21 21 ASP C C 179.0 0.2 1 248 21 21 ASP CA C 57.3 0.2 1 249 21 21 ASP CB C 40.5 0.2 1 250 21 21 ASP N N 120.0 0.2 1 251 22 22 VAL H H 7.37 0.02 1 252 22 22 VAL HA H 3.60 0.02 1 253 22 22 VAL HB H 2.42 0.02 1 254 22 22 VAL HG1 H 0.94 0.02 1 255 22 22 VAL HG2 H 1.09 0.02 1 256 22 22 VAL C C 177.7 0.2 1 257 22 22 VAL CA C 66.3 0.2 1 258 22 22 VAL CB C 32.0 0.2 1 259 22 22 VAL CG1 C 22.0 0.02 1 260 22 22 VAL CG2 C 22.4 0.02 1 261 22 22 VAL N N 119.8 0.2 1 262 23 23 LEU H H 6.88 0.02 1 263 23 23 LEU HA H 3.88 0.02 1 264 23 23 LEU HB2 H 1.39 0.02 2 265 23 23 LEU HB3 H 2.17 0.02 2 266 23 23 LEU HD1 H 0.77 0.02 1 267 23 23 LEU HD2 H 0.87 0.02 1 268 23 23 LEU HG H 1.97 0.02 1 269 23 23 LEU C C 179.1 0.2 1 270 23 23 LEU CA C 57.1 0.2 1 271 23 23 LEU CB C 40.6 0.2 1 272 23 23 LEU CD1 C 22.6 0.02 1 273 23 23 LEU CD2 C 26.1 0.02 1 274 23 23 LEU CG C 26.1 0.2 1 275 23 23 LEU N N 116.5 0.2 1 276 24 24 VAL H H 8.43 0.02 1 277 24 24 VAL HA H 3.78 0.02 1 278 24 24 VAL HB H 2.11 0.02 1 279 24 24 VAL HG1 H 0.93 0.02 1 280 24 24 VAL HG2 H 1.05 0.02 1 281 24 24 VAL C C 180.8 0.2 1 282 24 24 VAL CA C 65.9 0.2 1 283 24 24 VAL CB C 32.2 0.2 1 284 24 24 VAL CG1 C 21.1 0.02 1 285 24 24 VAL CG2 C 22.7 0.02 1 286 24 24 VAL N N 120.3 0.2 1 287 25 25 LYS H H 8.38 0.02 1 288 25 25 LYS HA H 4.03 0.02 1 289 25 25 LYS HB2 H 1.92 0.02 2 290 25 25 LYS HB3 H 1.92 0.02 2 291 25 25 LYS HD2 H 1.65 0.02 2 292 25 25 LYS HD3 H 1.65 0.02 2 293 25 25 LYS HE2 H 2.91 0.02 2 294 25 25 LYS HE3 H 2.91 0.02 2 295 25 25 LYS HG2 H 1.47 0.02 2 296 25 25 LYS HG3 H 1.55 0.02 2 297 25 25 LYS C C 178.5 0.2 1 298 25 25 LYS CA C 59.4 0.2 1 299 25 25 LYS CB C 32.3 0.2 1 300 25 25 LYS CD C 29.2 0.2 1 301 25 25 LYS CE C 42.0 0.2 1 302 25 25 LYS CG C 25.3 0.2 1 303 25 25 LYS N N 121.9 0.2 1 304 26 26 GLU H H 7.36 0.02 1 305 26 26 GLU HA H 4.33 0.02 1 306 26 26 GLU HB2 H 1.79 0.02 2 307 26 26 GLU HB3 H 2.30 0.02 2 308 26 26 GLU HG2 H 2.30 0.02 2 309 26 26 GLU HG3 H 2.45 0.02 2 310 26 26 GLU C C 175.0 0.2 1 311 26 26 GLU CA C 56.0 0.2 1 312 26 26 GLU CB C 29.8 0.2 1 313 26 26 GLU CG C 35.4 0.2 1 314 26 26 GLU N N 115.0 0.2 1 315 27 27 GLU H H 7.98 0.02 1 316 27 27 GLU HA H 3.95 0.02 1 317 27 27 GLU HB2 H 2.15 0.02 2 318 27 27 GLU HB3 H 2.15 0.02 2 319 27 27 GLU HG2 H 2.19 0.02 2 320 27 27 GLU HG3 H 2.19 0.02 2 321 27 27 GLU C C 175.9 0.2 1 322 27 27 GLU CA C 56.9 0.2 1 323 27 27 GLU CB C 27.1 0.2 1 324 27 27 GLU CG C 36.6 0.2 1 325 27 27 GLU N N 116.3 0.2 1 326 28 28 VAL H H 7.37 0.02 1 327 28 28 VAL HA H 4.20 0.02 1 328 28 28 VAL HB H 2.13 0.02 1 329 28 28 VAL HG1 H 0.93 0.02 1 330 28 28 VAL HG2 H 0.61 0.02 1 331 28 28 VAL C C 176.7 0.2 1 332 28 28 VAL CA C 61.6 0.2 1 333 28 28 VAL CB C 32.6 0.2 1 334 28 28 VAL CG1 C 22.6 0.02 1 335 28 28 VAL CG2 C 25.4 0.02 1 336 28 28 VAL N N 112.2 0.2 1 337 29 29 THR H H 7.40 0.02 1 338 29 29 THR HA H 4.64 0.02 1 339 29 29 THR HB H 4.66 0.02 1 340 29 29 THR HG2 H 1.44 0.02 1 341 29 29 THR CA C 59.9 0.2 1 342 29 29 THR CB C 67.9 0.2 1 343 29 29 THR CG2 C 22.7 0.2 1 344 29 29 THR N N 113.9 0.2 1 345 30 30 PRO HA H 4.13 0.02 1 346 30 30 PRO HB2 H 1.84 0.02 2 347 30 30 PRO HB3 H 2.10 0.02 2 348 30 30 PRO HD2 H 3.84 0.02 2 349 30 30 PRO HD3 H 3.92 0.02 2 350 30 30 PRO HG2 H 2.03 0.02 2 351 30 30 PRO HG3 H 2.12 0.02 2 352 30 30 PRO C C 177.6 0.2 1 353 30 30 PRO CA C 66.3 0.2 1 354 30 30 PRO CB C 31.5 0.2 1 355 30 30 PRO CD C 50.2 0.2 1 356 30 30 PRO CG C 27.9 0.2 1 357 31 31 ASP H H 8.39 0.02 1 358 31 31 ASP HA H 4.24 0.02 1 359 31 31 ASP HB2 H 2.55 0.02 2 360 31 31 ASP HB3 H 2.67 0.02 2 361 31 31 ASP C C 178.9 0.2 1 362 31 31 ASP CA C 57.0 0.2 1 363 31 31 ASP CB C 40.0 0.2 1 364 31 31 ASP N N 113.2 0.2 1 365 32 32 LEU H H 7.46 0.02 1 366 32 32 LEU HA H 4.19 0.02 1 367 32 32 LEU HB2 H 1.62 0.02 2 368 32 32 LEU HB3 H 1.31 0.02 2 369 32 32 LEU HD1 H 0.71 0.02 1 370 32 32 LEU HD2 H 0.62 0.02 1 371 32 32 LEU HG H 1.34 0.02 1 372 32 32 LEU C C 178.9 0.2 1 373 32 32 LEU CA C 57.0 0.2 1 374 32 32 LEU CB C 41.3 0.2 1 375 32 32 LEU CD1 C 24.0 0.02 1 376 32 32 LEU CD2 C 25.4 0.02 1 377 32 32 LEU CG C 27.0 0.2 1 378 32 32 LEU N N 123.0 0.2 1 379 33 33 ALA H H 8.93 0.02 1 380 33 33 ALA HA H 3.73 0.02 1 381 33 33 ALA HB H 1.48 0.02 1 382 33 33 ALA C C 179.8 0.2 1 383 33 33 ALA CA C 55.9 0.2 1 384 33 33 ALA CB C 19.1 0.2 1 385 33 33 ALA N N 122.7 0.2 1 386 34 34 LEU H H 8.42 0.02 1 387 34 34 LEU HA H 4.01 0.02 1 388 34 34 LEU HB2 H 1.57 0.02 2 389 34 34 LEU HB3 H 1.98 0.02 2 390 34 34 LEU HD1 H 0.66 0.02 1 391 34 34 LEU HD2 H 0.53 0.02 1 392 34 34 LEU HG H 1.83 0.02 1 393 34 34 LEU C C 179.7 0.2 1 394 34 34 LEU CA C 58.2 0.2 1 395 34 34 LEU CB C 41.2 0.2 1 396 34 34 LEU CD1 C 25.6 0.02 1 397 34 34 LEU CD2 C 23.6 0.02 1 398 34 34 LEU CG C 26.9 0.2 1 399 34 34 LEU N N 115.8 0.2 1 400 35 35 MET H H 7.73 0.02 1 401 35 35 MET HA H 4.24 0.02 1 402 35 35 MET HB2 H 2.31 0.02 2 403 35 35 MET HB3 H 2.31 0.02 2 404 35 35 MET HE H 2.06 0.02 1 405 35 35 MET HG2 H 2.42 0.02 2 406 35 35 MET HG3 H 2.70 0.02 2 407 35 35 MET C C 179.5 0.2 1 408 35 35 MET CA C 59.3 0.2 1 409 35 35 MET CB C 32.9 0.2 1 410 35 35 MET CE C 17.3 0.2 1 411 35 35 MET CG C 31.6 0.2 1 412 35 35 MET N N 121.4 0.2 1 413 36 36 CYS H H 8.42 0.02 1 414 36 36 CYS HA H 3.95 0.02 1 415 36 36 CYS HB2 H 2.42 0.02 2 416 36 36 CYS HB3 H 2.96 0.02 2 417 36 36 CYS C C 177.0 0.2 1 418 36 36 CYS CA C 64.2 0.2 1 419 36 36 CYS CB C 27.2 0.2 1 420 36 36 CYS N N 118.6 0.2 1 421 37 37 LEU H H 9.02 0.02 1 422 37 37 LEU HA H 3.94 0.02 1 423 37 37 LEU HB2 H 1.31 0.02 2 424 37 37 LEU HB3 H 2.03 0.02 2 425 37 37 LEU HD1 H 0.67 0.02 1 426 37 37 LEU HD2 H 0.87 0.02 1 427 37 37 LEU HG H 1.73 0.02 1 428 37 37 LEU C C 179.1 0.2 1 429 37 37 LEU CA C 58.3 0.2 1 430 37 37 LEU CB C 42.2 0.2 1 431 37 37 LEU CD1 C 26.0 0.02 1 432 37 37 LEU CD2 C 24.2 0.02 1 433 37 37 LEU CG C 27.7 0.2 1 434 37 37 LEU N N 119.6 0.2 1 435 38 38 GLY H H 8.94 0.02 1 436 38 38 GLY HA2 H 3.61 0.02 2 437 38 38 GLY HA3 H 3.97 0.02 2 438 38 38 GLY C C 179.8 0.2 1 439 38 38 GLY CA C 47.9 0.2 1 440 38 38 GLY N N 106.6 0.2 1 441 39 39 ASN H H 7.79 0.02 1 442 39 39 ASN HA H 4.44 0.02 1 443 39 39 ASN HB2 H 2.62 0.02 2 444 39 39 ASN HB3 H 2.77 0.02 2 445 39 39 ASN HD21 H 7.15 0.02 2 446 39 39 ASN HD22 H 7.15 0.02 2 447 39 39 ASN C C 178.0 0.2 1 448 39 39 ASN CA C 56.3 0.2 1 449 39 39 ASN CB C 39.5 0.2 1 450 39 39 ASN CG C 175.8 0.2 1 451 39 39 ASN N N 120.9 0.2 1 452 39 39 ASN ND2 N 111.8 0.2 1 453 40 40 ALA H H 8.26 0.02 1 454 40 40 ALA HA H 3.97 0.02 1 455 40 40 ALA HB H 1.47 0.02 1 456 40 40 ALA C C 178.2 0.2 1 457 40 40 ALA CA C 55.9 0.2 1 458 40 40 ALA CB C 17.2 0.2 1 459 40 40 ALA N N 123.9 0.2 1 460 41 41 VAL H H 8.41 0.02 1 461 41 41 VAL HA H 3.18 0.02 1 462 41 41 VAL HB H 2.23 0.02 1 463 41 41 VAL HG1 H 0.29 0.02 1 464 41 41 VAL HG2 H 0.97 0.02 1 465 41 41 VAL C C 177.8 0.2 1 466 41 41 VAL CA C 67.0 0.2 1 467 41 41 VAL CB C 30.9 0.2 1 468 41 41 VAL CG1 C 22.3 0.02 1 469 41 41 VAL CG2 C 24.6 0.02 1 470 41 41 VAL N N 116.9 0.2 1 471 42 42 THR H H 8.21 0.02 1 472 42 42 THR HA H 3.43 0.02 1 473 42 42 THR HB H 4.20 0.02 1 474 42 42 THR HG2 H 1.05 0.02 1 475 42 42 THR C C 175.9 0.2 1 476 42 42 THR CA C 67.5 0.2 1 477 42 42 THR CB C 68.0 0.2 1 478 42 42 THR CG2 C 21.6 0.2 1 479 42 42 THR N N 114.8 0.2 1 480 43 43 ASN H H 7.60 0.02 1 481 43 43 ASN HA H 4.17 0.02 1 482 43 43 ASN HB2 H 2.76 0.02 2 483 43 43 ASN HB3 H 2.81 0.02 2 484 43 43 ASN HD21 H 7.04 0.02 1 485 43 43 ASN HD22 H 6.95 0.02 1 486 43 43 ASN C C 177.3 0.2 1 487 43 43 ASN CA C 57.0 0.2 1 488 43 43 ASN CB C 39.4 0.2 1 489 43 43 ASN CG C 175.5 0.2 1 490 43 43 ASN N N 120.3 0.2 1 491 43 43 ASN ND2 N 112.1 0.2 1 492 44 44 ILE H H 7.63 0.02 1 493 44 44 ILE HA H 3.77 0.02 1 494 44 44 ILE HB H 2.03 0.02 1 495 44 44 ILE HD1 H 0.57 0.02 1 496 44 44 ILE HG12 H 1.01 0.02 2 497 44 44 ILE HG13 H 1.66 0.02 2 498 44 44 ILE HG2 H 0.77 0.02 1 499 44 44 ILE C C 179.2 0.2 1 500 44 44 ILE CA C 62.1 0.2 1 501 44 44 ILE CB C 35.7 0.2 1 502 44 44 ILE CD1 C 9.1 0.2 1 503 44 44 ILE CG1 C 27.0 0.2 1 504 44 44 ILE CG2 C 18.2 0.2 1 505 44 44 ILE N N 119.7 0.2 1 506 45 45 ILE H H 8.46 0.02 1 507 45 45 ILE HA H 3.55 0.02 1 508 45 45 ILE HB H 1.72 0.02 1 509 45 45 ILE HD1 H 0.48 0.02 1 510 45 45 ILE HG12 H 0.85 0.02 2 511 45 45 ILE HG13 H 1.70 0.02 2 512 45 45 ILE HG2 H 0.79 0.02 1 513 45 45 ILE C C 177.1 0.2 1 514 45 45 ILE CA C 65.1 0.2 1 515 45 45 ILE CB C 36.6 0.2 1 516 45 45 ILE CD1 C 13.4 0.2 1 517 45 45 ILE CG1 C 29.9 0.2 1 518 45 45 ILE CG2 C 18.0 0.2 1 519 45 45 ILE N N 120.3 0.2 1 520 46 46 ALA H H 7.75 0.02 1 521 46 46 ALA HA H 3.95 0.02 1 522 46 46 ALA HB H 1.34 0.02 1 523 46 46 ALA C C 178.0 0.2 1 524 46 46 ALA CA C 54.0 0.2 1 525 46 46 ALA CB C 17.9 0.2 1 526 46 46 ALA N N 120.0 0.2 1 527 47 47 GLN H H 7.61 0.02 1 528 47 47 GLN HA H 4.19 0.02 1 529 47 47 GLN HB2 H 2.16 0.02 2 530 47 47 GLN HB3 H 2.30 0.02 2 531 47 47 GLN HE21 H 7.15 0.02 1 532 47 47 GLN HE22 H 6.82 0.02 1 533 47 47 GLN HG2 H 2.35 0.02 2 534 47 47 GLN HG3 H 2.60 0.02 2 535 47 47 GLN C C 177.1 0.2 1 536 47 47 GLN CA C 56.0 0.2 1 537 47 47 GLN CB C 29.0 0.2 1 538 47 47 GLN CD C 180.3 0.2 1 539 47 47 GLN CG C 33.9 0.2 1 540 47 47 GLN N N 114.0 0.2 1 541 47 47 GLN NE2 N 111.6 0.2 1 542 48 48 VAL H H 7.74 0.02 1 543 48 48 VAL HA H 4.39 0.02 1 544 48 48 VAL HB H 2.52 0.02 1 545 48 48 VAL HG1 H 1.05 0.02 1 546 48 48 VAL HG2 H 1.07 0.02 1 547 48 48 VAL CA C 59.9 0.2 1 548 48 48 VAL CB C 31.9 0.2 1 549 48 48 VAL CG1 C 20.4 0.02 1 550 48 48 VAL CG2 C 21.0 0.02 1 551 48 48 VAL N N 122.4 0.2 1 552 49 49 PRO HA H 4.34 0.02 1 553 49 49 PRO HB2 H 1.72 0.02 2 554 49 49 PRO HB3 H 2.44 0.02 2 555 49 49 PRO HD2 H 3.56 0.02 2 556 49 49 PRO HD3 H 3.94 0.02 2 557 49 49 PRO HG2 H 2.07 0.02 2 558 49 49 PRO HG3 H 2.07 0.02 2 559 49 49 PRO C C 177.7 0.2 1 560 49 49 PRO CA C 63.7 0.2 1 561 49 49 PRO CB C 32.3 0.2 1 562 49 49 PRO CD C 50.9 0.2 1 563 49 49 PRO CG C 27.9 0.2 1 564 50 50 GLU H H 8.96 0.02 1 565 50 50 GLU HA H 3.58 0.02 1 566 50 50 GLU HB2 H 2.06 0.02 2 567 50 50 GLU HB3 H 2.06 0.02 2 568 50 50 GLU HG2 H 2.32 0.02 2 569 50 50 GLU HG3 H 2.32 0.02 2 570 50 50 GLU C C 178.3 0.2 1 571 50 50 GLU CA C 60.8 0.2 1 572 50 50 GLU CB C 29.9 0.2 1 573 50 50 GLU CG C 36.1 0.2 1 574 50 50 GLU N N 124.4 0.2 1 575 51 51 SER H H 8.64 0.02 1 576 51 51 SER HA H 4.24 0.02 1 577 51 51 SER HB2 H 3.95 0.02 2 578 51 51 SER HB3 H 4.00 0.02 2 579 51 51 SER C C 175.2 0.2 1 580 51 51 SER CA C 60.6 0.2 1 581 51 51 SER CB C 62.6 0.2 1 582 51 51 SER N N 112.0 0.2 1 583 52 52 LYS H H 7.95 0.02 1 584 52 52 LYS HA H 4.65 0.02 1 585 52 52 LYS HB2 H 1.64 0.02 2 586 52 52 LYS HB3 H 1.98 0.02 2 587 52 52 LYS HD2 H 1.57 0.02 2 588 52 52 LYS HD3 H 1.64 0.02 2 589 52 52 LYS HE2 H 2.92 0.02 2 590 52 52 LYS HE3 H 2.92 0.02 2 591 52 52 LYS HG2 H 1.42 0.02 2 592 52 52 LYS HG3 H 1.42 0.02 2 593 52 52 LYS C C 176.7 0.2 1 594 52 52 LYS CA C 55.5 0.2 1 595 52 52 LYS CB C 34.0 0.2 1 596 52 52 LYS CD C 28.8 0.2 1 597 52 52 LYS CE C 42.0 0.2 1 598 52 52 LYS CG C 25.1 0.2 1 599 52 52 LYS N N 119.6 0.2 1 600 53 53 ARG H H 7.29 0.02 1 601 53 53 ARG HA H 3.53 0.02 1 602 53 53 ARG HB2 H 1.54 0.02 2 603 53 53 ARG HB3 H 1.80 0.02 2 604 53 53 ARG HD2 H 3.05 0.02 2 605 53 53 ARG HD3 H 3.14 0.02 2 606 53 53 ARG HE H 6.84 0.02 1 607 53 53 ARG HG2 H 1.53 0.02 2 608 53 53 ARG HG3 H 1.87 0.02 2 609 53 53 ARG HH21 H 6.50 0.02 2 610 53 53 ARG HH22 H 7.22 0.02 2 611 53 53 ARG C C 177.3 0.2 1 612 53 53 ARG CA C 61.7 0.2 1 613 53 53 ARG CB C 30.8 0.2 1 614 53 53 ARG CD C 44.2 0.2 1 615 53 53 ARG CG C 28.5 0.2 1 616 53 53 ARG N N 119.0 0.2 1 617 53 53 ARG NE N 84.9 0.2 1 618 54 54 VAL H H 8.44 0.02 1 619 54 54 VAL HA H 3.46 0.02 1 620 54 54 VAL HB H 1.95 0.02 1 621 54 54 VAL HG1 H 0.86 0.02 1 622 54 54 VAL HG2 H 0.96 0.02 1 623 54 54 VAL C C 177.4 0.2 1 624 54 54 VAL CA C 67.2 0.2 1 625 54 54 VAL CB C 31.0 0.2 1 626 54 54 VAL CG1 C 21.2 0.02 1 627 54 54 VAL CG2 C 23.5 0.02 1 628 54 54 VAL N N 118.4 0.2 1 629 55 55 ALA H H 8.12 0.02 1 630 55 55 ALA HA H 4.18 0.02 1 631 55 55 ALA HB H 1.44 0.02 1 632 55 55 ALA C C 180.7 0.2 1 633 55 55 ALA CA C 55.0 0.2 1 634 55 55 ALA CB C 17.9 0.2 1 635 55 55 ALA N N 122.3 0.2 1 636 56 56 VAL H H 8.04 0.02 1 637 56 56 VAL HA H 3.78 0.02 1 638 56 56 VAL HB H 2.12 0.02 1 639 56 56 VAL HG1 H 0.89 0.02 1 640 56 56 VAL HG2 H 1.12 0.02 1 641 56 56 VAL C C 179.4 0.2 1 642 56 56 VAL CA C 66.7 0.2 1 643 56 56 VAL CB C 31.4 0.2 1 644 56 56 VAL CG1 C 21.9 0.02 1 645 56 56 VAL CG2 C 23.6 0.02 1 646 56 56 VAL N N 117.9 0.2 1 647 57 57 VAL H H 8.51 0.02 1 648 57 57 VAL HA H 3.76 0.02 1 649 57 57 VAL HB H 2.21 0.02 1 650 57 57 VAL HG1 H 1.05 0.02 1 651 57 57 VAL HG2 H 0.98 0.02 1 652 57 57 VAL C C 177.9 0.2 1 653 57 57 VAL CA C 66.7 0.2 1 654 57 57 VAL CB C 31.4 0.2 1 655 57 57 VAL CG1 C 21.5 0.02 1 656 57 57 VAL CG2 C 24.7 0.02 1 657 57 57 VAL N N 121.6 0.2 1 658 58 58 ASP H H 8.80 0.02 1 659 58 58 ASP HA H 4.42 0.02 1 660 58 58 ASP HB2 H 2.83 0.02 2 661 58 58 ASP HB3 H 2.64 0.02 2 662 58 58 ASP C C 178.5 0.2 1 663 58 58 ASP CA C 57.8 0.2 1 664 58 58 ASP CB C 40.0 0.2 1 665 58 58 ASP N N 124.8 0.2 1 666 59 59 ASN H H 8.50 0.02 1 667 59 59 ASN HA H 4.46 0.02 1 668 59 59 ASN HB2 H 2.86 0.02 2 669 59 59 ASN HB3 H 2.96 0.02 2 670 59 59 ASN HD21 H 7.73 0.02 1 671 59 59 ASN HD22 H 7.02 0.02 1 672 59 59 ASN C C 177.7 0.2 1 673 59 59 ASN CA C 56.5 0.2 1 674 59 59 ASN CB C 38.3 0.2 1 675 59 59 ASN CG C 176.0 0.2 1 676 59 59 ASN N N 118.8 0.2 1 677 59 59 ASN ND2 N 113.0 0.2 1 678 60 60 PHE H H 8.54 0.02 1 679 60 60 PHE HA H 4.21 0.02 1 680 60 60 PHE HB2 H 3.28 0.02 2 681 60 60 PHE HB3 H 3.29 0.02 2 682 60 60 PHE HD1 H 7.16 0.02 3 683 60 60 PHE HD2 H 7.16 0.02 3 684 60 60 PHE HE1 H 7.38 0.02 3 685 60 60 PHE HE2 H 7.38 0.02 3 686 60 60 PHE HZ H 6.90 0.02 1 687 60 60 PHE C C 177.7 0.2 1 688 60 60 PHE CA C 61.6 0.2 1 689 60 60 PHE CB C 39.8 0.2 1 690 60 60 PHE CD1 C 132.1 0.02 3 691 60 60 PHE CD2 C 132.1 0.02 3 692 60 60 PHE CE1 C 131.0 0.02 3 693 60 60 PHE CE2 C 131.0 0.02 3 694 60 60 PHE CZ C 128.6 0.2 1 695 60 60 PHE N N 121.8 0.2 1 696 61 61 THR H H 8.82 0.02 1 697 61 61 THR HA H 3.82 0.02 1 698 61 61 THR HB H 4.45 0.02 1 699 61 61 THR HG1 H 5.11 0.02 1 700 61 61 THR HG2 H 1.51 0.02 1 701 61 61 THR C C 176.7 0.2 1 702 61 61 THR CA C 66.2 0.2 1 703 61 61 THR CB C 68.4 0.2 1 704 61 61 THR CG2 C 23.0 0.2 1 705 61 61 THR N N 112.2 0.2 1 706 62 62 LYS H H 8.19 0.02 1 707 62 62 LYS HA H 4.01 0.02 1 708 62 62 LYS HB2 H 1.88 0.02 2 709 62 62 LYS HB3 H 1.95 0.02 2 710 62 62 LYS HD2 H 1.65 0.02 2 711 62 62 LYS HD3 H 1.65 0.02 2 712 62 62 LYS HE2 H 2.93 0.02 2 713 62 62 LYS HE3 H 2.93 0.02 2 714 62 62 LYS HG2 H 1.37 0.02 2 715 62 62 LYS HG3 H 1.59 0.02 2 716 62 62 LYS C C 179.1 0.2 1 717 62 62 LYS CA C 60.1 0.2 1 718 62 62 LYS CB C 32.5 0.2 1 719 62 62 LYS CD C 29.5 0.2 1 720 62 62 LYS CE C 42.0 0.2 1 721 62 62 LYS CG C 25.3 0.2 1 722 62 62 LYS N N 124.0 0.2 1 723 63 63 ALA H H 7.80 0.02 1 724 63 63 ALA HA H 4.07 0.02 1 725 63 63 ALA HB H 1.37 0.02 1 726 63 63 ALA C C 180.4 0.2 1 727 63 63 ALA CA C 54.7 0.2 1 728 63 63 ALA CB C 17.8 0.2 1 729 63 63 ALA N N 121.5 0.2 1 730 64 64 LEU H H 7.85 0.02 1 731 64 64 LEU HA H 3.90 0.02 1 732 64 64 LEU HB2 H 1.23 0.02 2 733 64 64 LEU HB3 H 1.46 0.02 2 734 64 64 LEU HD1 H 0.63 0.02 1 735 64 64 LEU HD2 H 0.67 0.02 1 736 64 64 LEU HG H 1.30 0.02 1 737 64 64 LEU C C 178.6 0.2 1 738 64 64 LEU CA C 57.3 0.2 1 739 64 64 LEU CB C 41.9 0.2 1 740 64 64 LEU CD1 C 24.8 0.02 1 741 64 64 LEU CD2 C 26.3 0.02 1 742 64 64 LEU CG C 26.4 0.2 1 743 64 64 LEU N N 120.1 0.2 1 744 65 65 LYS H H 7.97 0.02 1 745 65 65 LYS HA H 3.73 0.02 1 746 65 65 LYS HB2 H 1.90 0.02 2 747 65 65 LYS HB3 H 1.90 0.02 2 748 65 65 LYS HD2 H 1.70 0.02 2 749 65 65 LYS HD3 H 1.70 0.02 2 750 65 65 LYS HE2 H 2.89 0.02 2 751 65 65 LYS HE3 H 2.89 0.02 2 752 65 65 LYS HG2 H 1.43 0.02 2 753 65 65 LYS HG3 H 1.43 0.02 2 754 65 65 LYS C C 178.3 0.2 1 755 65 65 LYS CA C 60.4 0.2 1 756 65 65 LYS CB C 31.9 0.2 1 757 65 65 LYS CD C 29.3 0.2 1 758 65 65 LYS CE C 41.9 0.2 1 759 65 65 LYS CG C 26.4 0.2 1 760 65 65 LYS N N 118.1 0.2 1 761 66 66 GLN H H 7.82 0.02 1 762 66 66 GLN HA H 3.95 0.02 1 763 66 66 GLN HB2 H 2.04 0.02 2 764 66 66 GLN HB3 H 2.10 0.02 2 765 66 66 GLN HE21 H 7.63 0.02 1 766 66 66 GLN HE22 H 6.80 0.02 1 767 66 66 GLN HG2 H 2.33 0.02 2 768 66 66 GLN HG3 H 2.40 0.02 2 769 66 66 GLN C C 178.0 0.2 1 770 66 66 GLN CA C 58.7 0.2 1 771 66 66 GLN CB C 28.2 0.2 1 772 66 66 GLN CD C 180.0 0.2 1 773 66 66 GLN CG C 33.6 0.2 1 774 66 66 GLN N N 116.8 0.2 1 775 66 66 GLN NE2 N 112.0 0.2 1 776 67 67 SER H H 8.06 0.02 1 777 67 67 SER HA H 4.15 0.02 1 778 67 67 SER HB2 H 3.94 0.02 2 779 67 67 SER HB3 H 3.94 0.02 2 780 67 67 SER C C 176.9 0.2 1 781 67 67 SER CA C 61.5 0.2 1 782 67 67 SER CB C 63.0 0.2 1 783 67 67 SER N N 114.2 0.2 1 784 68 68 VAL H H 7.86 0.02 1 785 68 68 VAL HA H 3.85 0.02 1 786 68 68 VAL HB H 2.09 0.02 1 787 68 68 VAL HG1 H 0.81 0.02 1 788 68 68 VAL HG2 H 0.96 0.02 1 789 68 68 VAL C C 177.6 0.2 1 790 68 68 VAL CA C 64.9 0.2 1 791 68 68 VAL CB C 32.0 0.2 1 792 68 68 VAL CG1 C 21.6 0.02 1 793 68 68 VAL CG2 C 22.9 0.02 1 794 68 68 VAL N N 119.3 0.2 1 795 69 69 LEU H H 7.88 0.02 1 796 69 69 LEU HA H 4.15 0.02 1 797 69 69 LEU HB2 H 1.52 0.02 2 798 69 69 LEU HB3 H 1.81 0.02 2 799 69 69 LEU HD1 H 0.86 0.02 1 800 69 69 LEU HD2 H 0.79 0.02 1 801 69 69 LEU HG H 1.70 0.02 1 802 69 69 LEU C C 178.4 0.2 1 803 69 69 LEU CA C 56.5 0.2 1 804 69 69 LEU CB C 41.8 0.2 1 805 69 69 LEU CD1 C 25.2 0.02 1 806 69 69 LEU CD2 C 23.0 0.02 1 807 69 69 LEU CG C 27.0 0.2 1 808 69 69 LEU N N 119.8 0.2 1 809 70 70 GLU H H 7.82 0.02 1 810 70 70 GLU HA H 4.13 0.02 1 811 70 70 GLU HB2 H 1.94 0.02 2 812 70 70 GLU HB3 H 1.94 0.02 2 813 70 70 GLU HG2 H 2.16 0.02 2 814 70 70 GLU HG3 H 2.30 0.02 2 815 70 70 GLU C C 176.7 0.2 1 816 70 70 GLU CA C 56.9 0.2 1 817 70 70 GLU CB C 29.8 0.2 1 818 70 70 GLU CG C 36.1 0.2 1 819 70 70 GLU N N 118.0 0.2 1 820 71 71 HIS H H 7.95 0.02 1 821 71 71 HIS HA H 4.46 0.02 1 822 71 71 HIS HB2 H 3.14 0.02 2 823 71 71 HIS HB3 H 3.14 0.02 2 824 71 71 HIS C C 174.7 0.2 1 825 71 71 HIS CA C 56.3 0.2 1 826 71 71 HIS CB C 28.8 0.2 1 827 71 71 HIS N N 117.8 0.2 1 828 72 72 HIS H H 8.26 0.02 1 829 72 72 HIS HA H 4.59 0.02 1 830 72 72 HIS HB2 H 3.04 0.02 2 831 72 72 HIS HB3 H 3.12 0.02 2 832 72 72 HIS C C 174.5 0.2 1 833 72 72 HIS CA C 55.7 0.2 1 834 72 72 HIS CB C 29.6 0.2 1 835 72 72 HIS N N 119.1 0.2 1 836 73 73 HIS H H 8.42 0.02 1 837 73 73 HIS HA H 4.58 0.02 1 838 73 73 HIS HB2 H 3.07 0.02 2 839 73 73 HIS HB3 H 3.07 0.02 2 840 73 73 HIS C C 174.4 0.2 1 841 73 73 HIS CA C 55.5 0.2 1 842 73 73 HIS CB C 29.6 0.2 1 843 73 73 HIS N N 119.7 0.2 1 844 74 74 HIS H H 8.47 0.02 1 845 74 74 HIS HA H 4.57 0.02 1 846 74 74 HIS HB2 H 3.13 0.02 2 847 74 74 HIS HB3 H 3.13 0.02 2 848 74 74 HIS C C 173.6 0.2 1 849 74 74 HIS CA C 55.6 0.2 1 850 74 74 HIS CB C 29.5 0.2 1 851 74 74 HIS N N 120.5 0.2 1 852 75 75 HIS H H 8.29 0.02 1 853 75 75 HIS HA H 4.40 0.02 1 854 75 75 HIS HB2 H 3.07 0.02 2 855 75 75 HIS HB3 H 3.19 0.02 2 856 75 75 HIS CA C 57.1 0.2 1 857 75 75 HIS CB C 29.7 0.2 1 858 75 75 HIS N N 125.4 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list loop_ _Software_label $VNMR stop_ _Experiment_label "3D 1H-15N NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H H 3 H HN stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 122.944 2.068 7.462 281149 122.888 1.927 7.464 214221 122.933 3.875 7.456 155359 114.754 0.642 8.211 903230 114.720 1.314 8.210 191391 114.744 3.427 8.211 1386224 120.400 3.619 7.600 245448 120.390 7.163 7.593 519392 119.999 6.844 8.151 569707 120.030 7.701 8.139 565743 118.901 7.378 7.839 188727 118.010 1.018 7.971 897951 121.010 1.531 8.710 185137 120.803 8.155 8.624 170147 120.764 8.271 8.635 173444 120.859 7.795 8.256 272010 119.758 2.134 7.367 459329 119.919 8.139 7.824 503613 122.511 1.950 7.736 292860 120.289 3.440 8.471 776543 124.362 6.506 8.961 315336 124.307 7.238 8.964 335019 118.965 2.484 7.287 195208 122.297 7.642 8.107 360242 124.730 1.697 8.798 164581 124.782 1.988 8.801 200716 112.109 2.954 8.820 271452 112.127 2.879 8.819 268918 123.979 0.960 8.176 246223 116.813 0.843 7.821 240976 116.822 8.020 7.819 2845189 114.199 1.450 8.065 331072 119.132 4.540 8.259 544924 113.170 7.923 8.379 282218 120.732 1.762 7.795 192135 124.599 0.619 7.456 645751 124.570 2.221 7.463 263533 124.591 4.328 7.463 167096 124.874 6.501 6.847 1300801 124.878 7.217 6.845 904254 119.540 1.929 8.418 230529 122.416 1.665 7.742 268800 117.849 2.629 8.051 235133 120.957 1.909 8.702 343734 119.740 1.965 7.369 550134 112.044 3.967 7.042 411394 112.048 3.964 6.954 286181 118.968 0.817 7.293 655206 112.056 1.616 7.624 229016 120.395 2.352 7.604 495396 118.797 2.767 7.827 383146 120.385 3.422 7.602 734292 117.887 7.605 8.017 472921 120.032 2.420 8.997 597282 120.009 2.132 8.998 502703 122.986 0.904 7.461 476508 106.563 7.378 8.945 694036 121.070 1.875 7.802 306248 120.837 2.421 7.802 299717 120.759 2.026 7.798 253620 114.742 7.791 8.210 292683 114.723 0.810 8.213 484291 119.986 1.030 7.753 688064 111.713 4.196 7.143 302367 122.273 2.827 8.117 233046 113.040 1.432 7.722 390948 113.045 1.424 7.020 484249 121.756 0.659 8.536 397649 123.927 0.686 8.192 241024 106.590 7.208 8.942 365142 118.212 0.950 8.366 462905 118.818 8.728 7.835 321508 118.771 8.357 7.828 287904 118.076 3.057 8.366 407335 118.148 3.220 8.364 181046 122.288 8.742 8.893 1991577 119.014 8.884 8.734 1744296 116.782 8.733 8.235 165272 118.771 7.590 7.829 529248 119.605 7.604 7.835 1509344 120.402 8.063 7.606 567289 119.525 8.198 7.833 219750 121.007 7.835 8.703 321941 119.636 8.688 7.838 130041 120.848 8.019 8.261 582181 121.128 8.965 8.722 129555 120.016 8.702 9.000 257464 117.349 8.701 8.153 182489 115.024 6.871 7.359 163129 122.776 7.721 8.929 203112 121.353 9.003 7.735 266123 116.937 8.968 8.414 154934 123.919 7.620 8.274 286481 119.731 8.201 7.626 231463 113.962 8.461 7.610 320585 122.416 7.244 7.741 304293 121.633 8.793 8.512 2450352 114.053 3.748 8.065 585789 114.053 1.903 8.061 640407 114.187 1.205 8.063 199520 116.829 4.072 7.822 1143136 116.829 1.241 7.822 336628 116.829 1.910 7.818 2914310 118.070 3.903 7.974 1339340 118.070 4.018 7.974 1308097 120.261 3.897 7.859 2036096 120.261 3.809 7.859 1427450 120.261 1.876 7.855 334285 120.181 7.374 7.851 324399 120.261 4.214 7.859 265920 121.476 4.201 7.798 877792 121.476 3.816 7.795 495766 121.511 3.246 7.770 265547 121.460 2.946 7.801 358726 121.476 3.268 7.798 199677 121.775 2.634 8.546 219591 118.785 3.292 8.503 437044 118.751 1.450 8.503 386669 124.734 3.256 8.794 196678 124.776 0.849 8.798 758477 121.633 0.842 8.514 1706703 121.633 3.538 8.514 578708 121.633 3.775 8.514 1912123 118.975 2.052 7.284 496169 124.306 3.133 8.965 232590 119.960 3.761 7.751 427978 116.889 2.025 8.409 332093 116.878 2.761 8.413 152988 120.849 1.117 7.802 264407 120.847 4.236 7.796 412477 106.618 2.754 8.946 314296 115.770 2.318 8.418 301505 115.782 0.788 8.420 580981 122.709 1.819 8.927 281469 122.721 0.612 8.926 505192 122.979 2.667 7.460 590987 113.191 2.687 8.386 2198395 113.191 1.302 8.386 388500 113.754 1.342 7.392 924045 113.754 3.843 7.389 256861 112.025 3.789 7.365 463097 114.995 3.876 7.362 367504 115.011 3.606 7.368 134767 114.995 0.768 7.365 236331 115.040 1.430 7.354 237992 121.892 2.571 8.383 183770 121.883 2.924 8.384 192075 121.841 2.454 8.382 264354 116.513 0.943 6.886 758742 116.513 1.085 6.886 505534 116.504 4.412 6.887 145195 119.775 1.397 7.370 280696 120.000 3.822 8.994 484038 120.000 0.849 8.997 757511 120.000 0.761 9.001 628226 117.277 1.004 8.153 900235 116.774 0.748 8.227 444740 118.771 0.714 7.832 530865 118.923 2.936 7.848 126874 115.519 8.999 6.842 151131 115.525 8.995 7.812 150791 120.681 1.969 8.627 248683 120.701 8.617 8.628 10958872 120.707 4.181 8.630 423400 120.697 1.809 8.628 790622 120.701 1.157 8.630 397582 120.685 1.469 8.629 347497 120.698 0.886 8.630 393209 125.446 4.183 8.379 11689868 125.431 1.814 8.383 1374682 125.445 2.015 8.380 3584976 125.441 0.891 8.380 4320259 120.463 4.133 8.447 11576359 120.375 2.024 8.451 2480361 120.426 4.427 8.447 2807110 120.449 8.439 8.447 108603824 123.427 4.417 8.330 7515024 123.406 3.813 8.330 1454908 123.411 4.153 8.331 2534582 123.419 1.564 8.328 5456120 123.415 1.125 8.328 1609526 120.021 4.412 8.152 511222 119.975 3.771 8.153 600593 120.009 8.313 8.149 2966094 119.973 4.153 8.154 5413507 119.970 1.563 8.153 1928732 119.981 1.129 8.152 618597 119.973 8.145 8.154 57863392 119.974 4.639 8.152 2062911 119.974 2.732 8.152 3554280 119.987 2.921 8.152 1960271 119.964 7.009 8.154 1553110 120.021 0.933 8.152 493490 118.064 4.638 8.363 5535176 118.069 2.736 8.363 994750 118.056 2.925 8.363 1460135 118.059 7.000 8.371 505703 118.066 8.351 8.363 27136958 118.061 4.402 8.364 2194328 118.063 3.947 8.361 2579396 118.059 4.159 8.364 1794449 118.067 8.881 8.364 595220 118.157 1.533 8.364 303218 118.138 1.950 8.365 790734 118.049 7.801 8.361 539114 122.308 8.352 8.894 431733 122.288 3.957 8.892 740085 122.276 4.160 8.895 1428156 122.270 8.883 8.893 14931980 122.276 2.784 8.895 3098729 122.282 2.001 8.892 224901 122.282 4.401 8.893 6119136 122.249 7.747 8.895 369031 113.426 4.392 7.732 299405 113.421 7.726 6.956 21496560 113.410 6.942 7.735 24597948 113.413 2.785 7.735 1837097 113.424 2.788 6.957 1017875 113.356 0.919 7.732 230884 113.466 0.937 6.951 136092 119.017 4.151 8.739 933523 119.022 4.402 8.738 1865275 119.017 2.784 8.739 2171318 119.016 3.993 8.740 2478569 119.022 1.986 8.738 3831826 119.028 2.301 8.737 1570893 119.016 7.747 8.739 2341404 119.049 8.244 8.737 372659 121.515 8.731 7.756 1937272 121.465 7.744 7.759 25954432 121.442 1.529 7.749 1094664 121.482 0.947 7.751 544113 121.459 8.907 7.740 382616 121.353 4.011 7.734 879394 121.494 1.963 7.754 4872938 124.597 6.740 7.455 3241196 124.608 4.089 7.456 372554 124.599 3.085 7.455 1958941 124.600 3.225 7.455 2320985 124.599 7.444 7.455 33424442 124.604 1.519 7.455 1759256 124.600 1.711 7.454 1982875 124.608 1.937 7.457 739658 124.598 0.730 7.454 986820 124.591 0.902 7.458 460031 118.773 4.403 7.829 710985 118.794 4.057 7.831 585518 118.784 1.500 7.826 359382 118.972 1.708 7.849 348263 118.733 7.802 7.827 11706500 118.783 3.418 7.833 1286696 118.791 2.093 7.828 3017640 118.784 0.956 7.832 3581416 118.785 8.220 7.832 1909442 116.780 4.407 8.224 486143 116.800 4.018 8.227 1030428 116.800 3.405 8.227 539968 116.786 0.920 8.227 1473733 116.778 8.216 8.227 16269654 116.778 3.891 8.227 1832628 116.780 2.249 8.225 1583733 116.791 2.375 8.226 1555945 116.779 2.011 8.226 4892949 116.781 7.597 8.228 2034938 116.786 7.813 8.224 2375692 120.406 1.443 7.605 1182653 120.421 2.013 7.606 5325624 120.400 4.027 7.606 3030381 120.438 7.812 7.604 2082300 120.384 8.214 7.605 3379733 119.599 3.401 7.835 554408 119.570 2.045 7.837 3304195 119.602 3.615 7.834 1116850 119.600 8.081 7.837 1265995 119.551 4.046 7.841 610973 119.604 0.771 7.836 2471616 119.370 2.079 7.853 3147174 117.858 7.589 8.060 437788 117.826 3.369 8.071 965187 117.832 1.821 8.072 2575408 117.848 0.848 8.055 2509837 117.867 1.801 8.011 2672258 117.858 0.779 8.018 2260830 117.876 3.822 8.015 2325246 117.871 2.397 8.010 1380164 117.867 8.698 8.011 2049723 115.514 3.842 7.809 386331 115.522 3.819 6.836 439502 115.509 7.799 6.840 22095664 115.511 6.825 7.810 22060388 115.517 2.436 7.812 2375342 115.506 2.433 6.841 1547417 115.497 2.192 7.813 409057 115.519 2.142 6.840 364409 115.519 4.424 7.809 240606 115.509 1.392 7.808 281447 115.521 1.393 6.838 297534 115.496 1.932 7.813 302207 115.506 1.921 6.842 389316 115.509 0.784 7.811 463911 115.507 0.769 6.838 505012 121.005 4.020 8.705 572734 121.006 1.422 8.713 342182 121.002 3.613 8.705 889436 120.990 1.783 8.699 393652 120.996 0.774 8.705 827714 120.999 7.999 8.707 2066926 121.006 2.168 8.706 1984544 120.995 4.403 8.707 1789222 121.004 2.517 8.706 1705978 121.005 3.039 8.706 2226902 121.006 8.244 8.705 1971313 121.013 0.949 8.707 717334 120.838 3.608 8.260 329743 120.843 3.353 8.259 474306 120.847 8.700 8.262 1609858 120.810 4.400 8.261 449645 120.843 2.511 8.261 799350 120.837 3.043 8.261 803530 120.812 8.248 8.263 9028963 120.843 4.005 8.260 1334475 120.838 2.315 8.261 1549629 120.837 0.806 8.260 1967325 120.840 2.094 8.261 2210192 120.831 1.869 8.261 579702 120.854 8.982 8.260 272936 120.834 7.377 8.259 171909 120.838 0.965 8.260 1825747 117.254 3.355 8.153 233341 117.318 6.836 8.160 168143 117.235 4.424 8.153 268558 117.267 2.318 8.155 965729 117.258 8.147 8.155 8843884 117.265 3.922 8.156 1329190 117.270 1.398 8.156 1169821 117.261 1.860 8.155 2554423 117.268 8.988 8.156 1330418 117.264 2.939 8.143 217672 117.266 7.355 8.160 213840 117.261 0.804 8.156 2091998 119.986 7.806 8.996 238223 119.997 8.146 8.999 1735458 120.000 3.918 8.996 592954 120.004 1.903 8.998 1149161 119.989 8.986 8.998 13720686 119.994 2.919 8.999 2668769 119.985 2.590 8.999 1665001 119.988 7.357 9.000 1491074 119.982 1.066 9.000 522142 119.996 4.411 8.998 2381994 119.971 6.853 8.994 315864 119.747 4.000 7.371 541988 119.799 8.161 7.374 194174 119.758 8.988 7.368 1260273 119.747 2.924 7.366 848976 119.770 2.591 7.368 828693 119.742 3.600 7.370 1366444 119.752 2.416 7.368 2593330 119.770 0.962 7.365 1620467 119.753 1.078 7.368 3235266 119.758 6.868 7.368 1752878 119.770 0.839 7.365 1131706 119.739 8.404 7.372 401382 119.771 4.414 7.368 615880 116.484 9.005 6.885 174947 116.497 7.363 6.883 1004221 116.519 3.612 6.878 255833 116.501 2.414 6.886 723572 116.498 6.870 6.882 4082423 116.498 3.887 6.883 769809 116.496 1.391 6.883 589598 116.501 2.143 6.883 900463 116.486 0.852 6.883 1259254 116.496 1.965 6.883 1241226 116.499 8.420 6.879 874893 120.259 6.872 8.435 1268765 120.265 1.396 8.446 725008 120.270 1.040 8.438 2744323 120.414 3.785 8.446 4205832 120.249 7.364 8.437 513344 121.843 4.425 8.382 575289 121.885 3.614 8.380 507283 121.885 6.863 8.383 319724 121.885 3.774 8.383 866069 121.901 2.121 8.382 2151519 121.898 0.930 8.383 1528930 121.895 1.029 8.381 1049820 121.892 4.033 8.382 2084103 121.890 1.543 8.381 1250283 121.899 1.932 8.382 4596422 121.898 7.355 8.382 1921868 121.898 7.954 8.373 442950 115.032 0.913 7.364 586709 115.023 8.375 7.364 1122391 115.033 4.008 7.361 528054 115.020 1.924 7.363 1042625 115.018 7.353 7.364 7357896 115.024 4.326 7.362 885733 115.021 1.774 7.362 1249297 115.030 7.970 7.362 1307158 115.025 2.298 7.362 1406919 115.021 2.438 7.364 830417 116.308 0.901 7.983 949960 116.298 8.378 7.982 432567 116.312 1.920 7.983 568902 116.306 4.329 7.983 1030397 116.295 1.779 7.983 545687 116.310 7.970 7.981 17857306 116.304 3.950 7.983 5774193 116.306 7.355 7.984 4582861 116.306 2.170 7.983 4094936 112.152 0.892 7.367 4021355 112.207 1.770 7.373 303068 112.164 7.973 7.365 1458255 112.152 3.948 7.367 1876952 112.144 7.358 7.368 16613963 112.143 4.207 7.369 1231582 112.127 1.431 7.365 301044 112.145 2.145 7.367 1729738 113.874 4.207 7.393 3409834 113.855 2.133 7.390 1295417 113.861 0.910 7.391 1094262 113.877 1.434 7.392 1793361 113.934 3.915 7.394 337741 113.848 1.615 7.393 772689 113.836 0.715 7.396 488077 113.915 8.898 7.388 135696 113.870 7.381 7.391 9494922 113.888 0.615 7.391 679011 113.901 4.646 7.394 786718 113.193 1.436 8.386 729579 113.185 1.846 8.387 1784417 113.194 2.090 8.386 1610940 113.186 3.831 8.385 1082476 113.184 8.376 8.387 24185596 113.190 4.233 8.386 2499358 113.186 2.567 8.386 2815872 113.191 7.446 8.386 2674280 113.177 1.616 8.385 431909 113.163 0.734 8.386 368643 113.192 8.915 8.388 522143 113.188 4.661 8.386 1313714 122.994 1.855 7.456 203427 122.984 2.118 7.464 329640 123.006 3.952 7.464 161352 122.968 8.381 7.459 1744054 122.969 2.565 7.463 738952 122.961 4.189 7.460 1456702 122.967 1.607 7.460 1593767 122.973 1.309 7.459 2086093 122.995 0.676 7.458 673731 122.982 8.911 7.457 1868816 123.034 3.744 7.473 239751 122.982 1.479 7.458 845978 123.009 2.314 7.452 190882 122.920 4.645 7.459 230393 122.736 0.768 8.925 833666 122.742 0.894 8.925 1189783 122.743 4.145 8.922 767526 122.755 2.123 8.927 415391 122.735 7.445 8.926 2068320 122.721 1.609 8.923 1055932 122.721 1.300 8.923 1120616 122.725 8.914 8.928 9182826 122.726 3.725 8.925 1145721 122.730 1.475 8.926 2902218 122.733 8.408 8.927 1596794 115.766 4.223 8.419 655091 115.795 7.449 8.421 367397 115.772 8.915 8.420 1059345 115.774 3.733 8.416 334336 115.796 1.486 8.418 1961702 115.760 8.416 8.422 9225444 115.778 4.010 8.421 1055786 115.794 1.972 8.420 1890222 115.791 0.658 8.420 1176287 115.788 0.535 8.420 958261 115.779 1.820 8.420 1944258 115.793 7.722 8.420 1483365 121.324 3.740 7.737 290299 121.389 2.693 7.735 788350 121.358 2.316 7.736 4367057 121.350 8.411 7.735 3553779 121.361 0.683 7.736 678068 121.358 4.227 7.735 2458776 118.618 0.717 8.419 971822 118.643 3.732 8.424 496899 118.656 7.723 8.419 1693635 118.654 2.673 8.420 2096798 118.656 2.333 8.419 2250854 118.657 3.938 8.419 1115220 118.666 2.950 8.423 1548405 118.648 8.998 8.418 1458303 118.636 4.218 8.421 698531 119.566 3.734 9.016 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124.862 3.566 6.846 923105 124.855 2.293 6.844 213843 124.867 3.071 6.847 1446925 124.872 6.829 6.845 10526686 124.866 1.853 6.846 1426494 124.875 1.517 6.846 1544237 118.309 4.639 8.435 367884 118.382 7.280 8.441 1598683 118.388 1.507 8.440 1302502 118.387 3.459 8.440 2349271 118.393 1.942 8.440 4955342 118.392 0.956 8.441 4932789 118.385 8.101 8.442 3215733 122.276 4.645 8.115 524030 122.282 7.279 8.111 328292 122.267 8.436 8.116 3389364 122.280 3.465 8.115 936853 122.272 1.949 8.117 3229026 122.267 0.878 8.117 1903302 122.270 4.172 8.117 2813957 122.269 1.436 8.117 7003162 117.840 3.522 8.049 985163 117.862 4.167 8.046 849672 117.863 1.436 8.048 2733546 117.858 3.778 8.045 2459148 117.862 2.129 8.037 4992076 117.850 1.110 8.051 4485928 117.855 8.499 8.049 2816024 121.620 0.490 8.513 507914 121.639 3.462 8.515 1020987 121.616 8.039 8.512 2627322 121.612 2.189 8.512 3488771 121.608 0.990 8.513 3181170 121.732 3.745 8.535 1782777 124.790 3.441 8.795 355844 124.782 4.175 8.797 1021769 124.762 1.444 8.800 508538 124.754 8.066 8.796 448839 124.771 3.745 8.796 887395 124.768 2.206 8.798 1689844 124.770 1.042 8.798 2163716 124.773 8.788 8.797 19719940 124.769 4.438 8.798 2324760 124.770 2.824 8.799 3791983 124.768 2.637 8.799 2385775 124.768 8.499 8.798 5155151 118.740 4.184 8.499 658245 118.756 3.767 8.499 1030445 118.755 2.636 8.500 1709815 118.765 2.944 8.499 3962001 118.757 8.198 8.505 308086 118.777 8.787 8.498 2469932 118.766 4.447 8.499 2988502 118.763 2.857 8.499 4005156 113.021 3.773 7.023 308768 113.031 1.107 7.720 181418 113.044 8.504 7.726 428296 113.024 8.496 7.016 328131 113.087 4.450 7.723 276825 113.039 4.441 7.014 288087 113.034 2.950 7.725 1409862 113.035 2.950 7.018 1188512 113.030 7.715 7.019 25799390 113.023 4.198 7.728 171163 113.012 4.185 7.019 129505 121.803 4.444 8.545 924933 121.801 2.871 8.545 1488313 121.806 2.949 8.547 1455280 121.794 4.203 8.547 1887205 121.803 3.279 8.547 4009270 121.795 7.148 8.544 542347 121.751 1.510 8.543 514275 121.746 8.797 8.541 2362394 112.107 1.001 8.812 315564 112.129 4.203 8.816 567026 112.129 3.280 8.816 1537678 112.122 8.807 8.817 9520804 112.118 3.802 8.817 1277715 112.134 5.114 8.815 607290 112.125 1.512 8.816 2077912 112.121 8.175 8.819 1558792 112.124 1.918 8.823 295671 112.173 7.795 8.816 290912 112.090 1.233 8.809 187877 112.168 0.669 8.818 276961 112.115 8.534 8.816 1670049 112.128 4.442 8.816 1729031 123.972 8.514 8.187 387152 123.974 3.299 8.181 253372 123.975 8.806 8.183 2146492 123.975 3.828 8.185 853410 123.993 5.104 8.179 344933 123.974 1.545 8.184 1886155 123.966 8.177 8.186 20681292 123.965 3.993 8.185 2534404 123.970 1.921 8.183 4212972 123.972 7.793 8.185 3279326 123.976 2.892 8.185 299722 123.962 1.392 8.185 1438573 123.969 4.444 8.183 2428748 121.499 4.448 7.800 659353 121.465 8.174 7.802 2715961 121.486 4.058 7.798 3597694 121.473 1.381 7.802 6729017 120.151 4.034 7.858 848393 120.172 1.401 7.857 3698868 120.169 1.235 7.858 3257084 120.138 0.649 7.856 1005273 120.081 7.841 7.861 19770672 118.038 1.238 7.971 1405742 118.028 3.743 7.973 2204832 118.024 1.894 7.971 4414332 118.038 1.452 7.972 3420586 116.804 3.730 7.820 915361 116.827 1.705 7.820 611467 116.808 1.408 7.821 970184 116.833 7.814 7.819 20244920 116.815 3.948 7.820 3177362 116.810 2.060 7.820 4708212 116.798 2.367 7.818 1659000 116.872 0.981 7.821 276621 112.038 3.964 7.632 265740 112.069 2.128 7.626 415261 112.053 7.615 6.802 31652456 112.052 6.788 7.628 35719920 112.050 2.364 7.629 1234902 112.080 2.392 6.802 628118 112.085 0.802 7.621 207635 112.067 0.813 6.789 195609 114.216 0.651 8.065 276542 114.197 2.060 8.062 2206757 114.186 2.343 8.064 524742 114.191 8.055 8.064 21189082 114.193 4.152 8.063 2382871 114.219 0.803 8.056 256438 114.176 0.967 8.063 563932 114.191 7.834 8.064 5248648 114.195 3.933 8.063 5694998 119.330 8.042 7.856 2037824 119.303 4.152 7.862 692990 119.270 0.960 7.859 3431462 119.286 3.870 7.859 2388174 119.897 3.921 7.882 1271604 119.802 0.815 7.886 2143819 119.853 0.948 7.888 1388269 119.830 7.869 7.887 22629128 119.828 4.145 7.889 2072798 119.811 1.537 7.891 1844159 119.801 1.813 7.890 3173887 119.797 1.709 7.891 2743616 118.019 3.945 7.820 993847 118.167 0.956 7.822 472082 118.028 1.529 7.822 1327363 118.025 0.818 7.819 850784 118.042 7.812 7.818 42967360 118.038 2.163 7.820 1658670 118.036 2.288 7.821 2173498 118.030 1.946 7.820 6381643 118.034 3.107 7.821 312751 118.031 4.133 7.820 5800934 117.847 4.126 7.949 3270330 117.837 4.464 7.950 2862033 117.839 3.119 7.949 3638662 117.822 8.247 7.960 376162 119.163 7.938 8.267 211060 119.120 4.480 8.260 639671 119.125 3.042 8.249 388295 119.125 3.119 8.249 512024 119.633 4.583 8.424 322620 119.606 3.036 8.421 138722 120.337 3.154 8.470 359382 120.405 4.579 8.454 261646 125.342 4.584 8.285 4467931 125.349 3.116 8.282 2178472 125.352 4.406 8.279 1419216 ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list loop_ _Software_label $VNMR stop_ _Experiment_label "3D 1H-13C NOESY aliph" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 H H 3 H HC stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 41.696 1.877 1.387 365473 39.001 1.041 3.941 875389 45.600 7.847 1.052 443717 45.801 3.923 1.051 1269597 34.014 2.372 4.021 584599 50.393 1.634 2.010 246723 31.555 1.052 1.859 439291 36.193 2.007 2.287 7065676 31.940 0.770 4.342 222219 53.732 0.752 2.313 374486 36.085 7.628 2.168 138335 35.122 0.812 4.013 252322 32.493 8.181 1.879 1225781 36.452 0.997 3.736 1520158 50.282 1.043 1.440 967044 50.208 1.151 1.457 1031788 40.997 7.017 0.762 186246 36.832 8.685 0.836 131193 33.045 8.941 0.575 140842 37.344 8.810 0.493 143973 45.629 3.084 0.819 397308 45.365 7.368 0.882 2682168 40.716 3.888 1.928 259030 49.977 7.022 0.776 317461 46.006 7.611 0.846 437163 47.556 7.635 0.530 180923 47.539 3.184 0.531 453544 41.942 1.014 1.234 399951 48.854 8.422 0.643 249359 48.813 3.433 0.634 201105 49.188 8.423 0.858 120300 50.246 1.736 0.866 666940 32.638 8.807 1.961 164300 47.619 1.480 0.970 347959 46.388 2.969 1.093 284397 45.079 4.143 0.884 978754 46.315 3.430 0.289 163241 48.660 8.975 0.988 377470 48.480 7.838 0.968 317594 45.221 7.331 1.032 82423 40.983 3.116 3.845 239943 45.852 7.835 0.951 349312 52.761 1.003 3.115 113612 44.541 7.796 0.902 138995 43.745 3.427 4.207 681786 42.331 8.932 0.767 149393 31.935 2.151 3.946 224301 31.979 7.972 3.946 172325 54.742 3.090 1.552 181157 54.785 3.101 1.800 221591 42.391 2.293 2.306 666161 49.984 2.780 0.776 535664 46.009 2.780 0.848 1014458 46.623 8.927 0.931 446861 31.578 0.863 2.707 189065 31.949 7.047 3.978 131083 49.246 2.899 0.867 293615 40.977 3.879 0.763 603978 41.139 2.053 0.762 456317 53.054 2.311 0.829 172672 33.938 8.330 4.428 3026586 43.662 1.915 3.092 557800 32.212 4.037 1.918 1802852 53.743 8.261 1.141 119679 40.993 7.807 0.761 169059 40.958 2.628 0.764 576670 40.977 2.768 0.764 479372 40.973 3.949 0.761 681889 33.785 7.806 2.394 1650016 33.932 1.985 3.949 846382 46.128 1.975 0.956 627108 46.738 2.926 0.769 111211 32.484 8.954 2.154 157570 43.056 0.546 3.179 744539 44.045 2.796 4.213 108333 33.065 1.481 0.573 2053556 42.198 1.490 0.781 2225044 52.992 2.027 2.303 817000 45.321 8.930 0.886 513108 41.874 7.016 1.440 270269 42.644 0.664 3.755 384852 48.824 8.212 0.640 390619 32.430 7.802 1.880 774634 45.969 6.845 0.839 136099 46.002 7.026 0.847 163305 42.491 2.403 0.774 684219 44.063 0.654 4.211 99500 43.934 0.794 4.199 147222 41.885 3.102 1.356 152915 46.988 7.958 1.515 171033 47.050 7.837 1.515 268499 46.896 8.034 0.962 387782 45.418 7.938 1.055 365501 42.241 4.134 0.771 629145 45.095 8.007 0.930 178699 45.095 7.366 0.930 470877 36.055 7.960 4.000 380536 42.619 7.726 3.776 203698 38.173 4.398 4.400 40979444 38.174 2.422 4.400 1484992 38.250 3.362 4.400 199031 38.142 8.628 4.399 246435 38.169 1.992 4.400 503227 32.606 4.407 1.974 161055 32.546 4.382 2.431 471362 32.592 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15443106 36.095 1.953 2.171 4169303 32.246 7.943 4.473 830300 32.238 3.133 4.473 1947652 52.764 7.945 3.154 566772 52.802 4.475 3.148 300409 31.574 8.278 4.590 916822 31.558 3.113 4.591 7017058 53.562 4.585 3.038 443218 53.615 8.276 3.134 284941 53.551 4.589 3.127 675866 53.571 3.135 3.141 107673872 53.643 3.081 3.061 67583432 53.782 4.408 3.084 182634 53.751 4.411 3.191 229679 ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list loop_ _Software_label $VNMR stop_ _Experiment_label "3D 1H-13C NOESY arom" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C "C arom" 2 H H 3 H "HC arom" stop_ _Sample_label $NC_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 133.048 8.158 7.021 331909 133.065 2.749 7.022 670368 133.083 2.934 7.020 605511 133.055 7.021 7.021 20893364 133.032 6.787 7.022 5063246 133.074 0.947 7.020 276856 133.021 0.727 7.020 342694 133.107 2.060 7.021 138992 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