data_11017 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Semesi Anthony . . 4 Garcia M . . 5 Yee Adelinda A. . 6 Arrowsmith Cheryl H. . 7 Kennedy Michael A. . stop_ _BMRB_accession_number 11017 _BMRB_flat_file_name bmr11017.str _Entry_type new _Submission_date 2007-12-07 _Accession_date 2007-12-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'all alpha' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 606 '13C chemical shifts' 386 '15N chemical shifts' 94 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR solution structure of TnpE protein from Shigella flexneri. Northeast Structural Genomics Target SfR125. ; _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 Semesi Anthony . . 4 Garcia M . . 5 Yee Adelinda . . 6 Arrowsmith Cheryl H. . 7 Kennedy Michael A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TnpE protein' loop_ _Mol_system_component_name _Mol_label TnpE $entity_1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TnpE _Molecular_mass 12666.427 _Mol_thiol_state 'all free' loop_ _Biological_function transposase_8 stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MTKNTRFSPEVRQRAVRMVL ESQGEYDSQWATICSIAPKI GCTPETLRVWVRQHERDTGG DDGGLTTAERQRLKEPEREN RELRRSNDILRLASAYFAKA EFDRLWKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LYS 4 ASN 5 THR 6 ARG 7 PHE 8 SER 9 PRO 10 GLU 11 VAL 12 ARG 13 GLN 14 ARG 15 ALA 16 VAL 17 ARG 18 MET 19 VAL 20 LEU 21 GLU 22 SER 23 GLN 24 GLY 25 GLU 26 TYR 27 ASP 28 SER 29 GLN 30 TRP 31 ALA 32 THR 33 ILE 34 CYS 35 SER 36 ILE 37 ALA 38 PRO 39 LYS 40 ILE 41 GLY 42 CYS 43 THR 44 PRO 45 GLU 46 THR 47 LEU 48 ARG 49 VAL 50 TRP 51 VAL 52 ARG 53 GLN 54 HIS 55 GLU 56 ARG 57 ASP 58 THR 59 GLY 60 GLY 61 ASP 62 ASP 63 GLY 64 GLY 65 LEU 66 THR 67 THR 68 ALA 69 GLU 70 ARG 71 GLN 72 ARG 73 LEU 74 LYS 75 GLU 76 PRO 77 GLU 78 ARG 79 GLU 80 ASN 81 ARG 82 GLU 83 LEU 84 ARG 85 ARG 86 SER 87 ASN 88 ASP 89 ILE 90 LEU 91 ARG 92 LEU 93 ALA 94 SER 95 ALA 96 TYR 97 PHE 98 ALA 99 LYS 100 ALA 101 GLU 102 PHE 103 ASP 104 ARG 105 LEU 106 TRP 107 LYS 108 LYS stop_ _Sequence_homology_query_date 2008-05-17 _Sequence_homology_query_revised_last_date 2008-05-17 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2RN7 "Nmr Solution Structure Of Tnpe Protein From Shigella Flexneri. Northeast Structural Genomics Target Sfr125" 100.00 108 100.00 100.00 2.90e-57 GenBank AAK18356 "IS629 orf [Shigella flexneri 5a]" 100.00 108 98.15 98.15 1.01e-55 GenBank AAK18403 "IS629 orf [Shigella flexneri 5a]" 100.00 108 98.15 98.15 1.01e-55 GenBank AAL72393 "IS629 ORF1 [Shigella flexneri 2a str. 301]" 100.00 108 98.15 99.07 5.16e-56 GenBank AAL72394 "IS629 ORF1 [Shigella flexneri 2a str. 301]" 100.00 108 98.15 99.07 5.16e-56 GenBank AAL72398 "IS629 ORF1 [Shigella flexneri 2a str. 301]" 100.00 108 98.15 98.15 1.01e-55 REF NP_085200 "IS629 orf [Shigella flexneri]" 100.00 108 98.15 98.15 1.01e-55 REF NP_085247 "IS629 orf [Shigella flexneri]" 100.00 108 98.15 98.15 1.01e-55 REF NP_706422 "IS629 ORF1 [Shigella flexneri 2a str. 301]" 100.00 108 98.15 98.15 1.01e-55 REF NP_706435 "IS629 ORF1 [Shigella flexneri 2a str. 301]" 100.00 108 98.15 98.15 1.01e-55 REF NP_706971 "IS629 ORF1 [Shigella flexneri 2a str. 301]" 100.00 108 98.15 98.15 1.01e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Shigella flexneri' 623 Bacteria . Shigella flexneri tnpE stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli 'BL21 DE3 pMGK' 'p15Tv lic' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN_sample _Saveframe_category sample _Sample_type solution _Details 'slowly degrading' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' TRIS 10 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 10 mM 'natural abundance' Zn+2 10 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' benzamidine 1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_NC7_sample _Saveframe_category sample _Sample_type solution _Details 'slowly degrading' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-7% 13C; U-100% 15N]' TRIS 10 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 10 mM 'natural abundance' Zn+2 10 uM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' benzamidine 1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'nmrpipe linux' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CN_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN_sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CN_sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CN_sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN_sample save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CN_sample save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $CN_sample save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CN_sample save_ save_3D_(H)CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $CN_sample save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CN_sample save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CN_sample save_ save_3D_1H-13C_NOESY_aliph_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliph' _Sample_label $CN_sample save_ save_3D_1H-13C_NOESY_arom_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY arom' _Sample_label $CN_sample save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $CN_sample save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN_sample save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC7_sample save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC7_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 7.7 0.1 pH pressure 1 . atm 'ionic strength' 0.5 0.05 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct ? ? ? 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $CN_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TnpE 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 THR HA H 4.36 0.02 1 2 2 2 THR HB H 4.23 0.02 1 3 2 2 THR HG2 H 1.21 0.02 1 4 2 2 THR C C 174.3 0.2 1 5 2 2 THR CA C 61.9 0.2 1 6 2 2 THR CB C 69.9 0.2 1 7 2 2 THR CG2 C 21.7 0.2 1 8 3 3 LYS H H 8.52 0.02 1 9 3 3 LYS HA H 4.32 0.02 1 10 3 3 LYS HB2 H 1.77 0.02 2 11 3 3 LYS HB3 H 1.84 0.02 2 12 3 3 LYS HG2 H 1.40 0.02 2 13 3 3 LYS HG3 H 1.45 0.02 2 14 3 3 LYS HD2 H 1.68 0.02 2 15 3 3 LYS HD3 H 1.68 0.02 2 16 3 3 LYS HE2 H 3.00 0.02 2 17 3 3 LYS HE3 H 3.00 0.02 2 18 3 3 LYS C C 176.1 0.2 1 19 3 3 LYS CA C 56.4 0.2 1 20 3 3 LYS CB C 33.0 0.2 1 21 3 3 LYS CG C 24.6 0.2 1 22 3 3 LYS CD C 29.0 0.2 1 23 3 3 LYS CE C 41.9 0.2 1 24 3 3 LYS N N 124.1 0.2 1 25 4 4 ASN H H 8.56 0.02 1 26 4 4 ASN HA H 4.76 0.02 1 27 4 4 ASN HB2 H 2.77 0.02 2 28 4 4 ASN HB3 H 2.86 0.02 2 29 4 4 ASN HD21 H 7.64 0.02 1 30 4 4 ASN HD22 H 6.95 0.02 1 31 4 4 ASN C C 175.2 0.2 1 32 4 4 ASN CA C 53.3 0.2 1 33 4 4 ASN CB C 38.9 0.2 1 34 4 4 ASN N N 120.2 0.2 1 35 4 4 ASN ND2 N 113.1 0.2 1 36 5 5 THR H H 8.13 0.02 1 37 5 5 THR HA H 4.31 0.02 1 38 5 5 THR HB H 4.25 0.02 1 39 5 5 THR HG2 H 1.24 0.02 1 40 5 5 THR C C 173.9 0.2 1 41 5 5 THR CA C 61.8 0.2 1 42 5 5 THR CB C 69.5 0.2 1 43 5 5 THR CG2 C 21.5 0.2 1 44 5 5 THR N N 114.9 0.2 1 45 6 6 ARG H H 8.16 0.02 1 46 6 6 ARG HA H 4.30 0.02 1 47 6 6 ARG HB2 H 1.77 0.02 2 48 6 6 ARG HB3 H 1.86 0.02 2 49 6 6 ARG HG2 H 1.62 0.02 2 50 6 6 ARG HG3 H 1.62 0.02 2 51 6 6 ARG HD2 H 3.20 0.02 2 52 6 6 ARG HD3 H 3.20 0.02 2 53 6 6 ARG C C 176.3 0.2 1 54 6 6 ARG CA C 56.3 0.2 1 55 6 6 ARG CB C 30.7 0.2 1 56 6 6 ARG CG C 27.0 0.2 1 57 6 6 ARG CD C 43.2 0.2 1 58 6 6 ARG N N 123.6 0.2 1 59 7 7 PHE H H 8.46 0.02 1 60 7 7 PHE HA H 4.76 0.02 1 61 7 7 PHE HB2 H 2.77 0.02 2 62 7 7 PHE HB3 H 2.93 0.02 2 63 7 7 PHE HD1 H 7.47 0.02 3 64 7 7 PHE HD2 H 7.47 0.02 3 65 7 7 PHE HE1 H 7.44 0.02 3 66 7 7 PHE HE2 H 7.44 0.02 3 67 7 7 PHE HZ H 7.22 0.02 1 68 7 7 PHE C C 175.0 0.2 1 69 7 7 PHE CA C 56.7 0.2 1 70 7 7 PHE CB C 40.3 0.2 1 71 7 7 PHE CD1 C 132.3 0.02 3 72 7 7 PHE CD2 C 132.3 0.02 3 73 7 7 PHE CE1 C 131.5 0.02 3 74 7 7 PHE CE2 C 131.5 0.02 3 75 7 7 PHE CZ C 129.7 0.2 1 76 7 7 PHE N N 121.5 0.2 1 77 8 8 SER H H 8.52 0.02 1 78 8 8 SER HA H 4.60 0.02 1 79 8 8 SER HB2 H 4.03 0.02 2 80 8 8 SER HB3 H 4.39 0.02 2 81 8 8 SER CA C 56.7 0.2 1 82 8 8 SER CB C 62.6 0.2 1 83 8 8 SER N N 121.5 0.2 1 84 9 9 PRO HA H 3.92 0.02 1 85 9 9 PRO HB2 H 1.89 0.02 2 86 9 9 PRO HB3 H 2.31 0.02 2 87 9 9 PRO HG2 H 2.00 0.02 2 88 9 9 PRO HG3 H 2.20 0.02 2 89 9 9 PRO HD2 H 3.89 0.02 2 90 9 9 PRO HD3 H 3.89 0.02 2 91 9 9 PRO C C 178.5 0.2 1 92 9 9 PRO CA C 65.8 0.2 1 93 9 9 PRO CB C 31.5 0.2 1 94 9 9 PRO CG C 27.9 0.2 1 95 9 9 PRO CD C 50.2 0.2 1 96 10 10 GLU H H 8.61 0.02 1 97 10 10 GLU HA H 3.99 0.02 1 98 10 10 GLU HB2 H 1.93 0.02 2 99 10 10 GLU HB3 H 2.05 0.02 2 100 10 10 GLU HG2 H 2.29 0.02 2 101 10 10 GLU HG3 H 2.36 0.02 2 102 10 10 GLU C C 179.1 0.2 1 103 10 10 GLU CA C 60.0 0.2 1 104 10 10 GLU CB C 28.8 0.2 1 105 10 10 GLU CG C 36.6 0.2 1 106 10 10 GLU N N 116.6 0.2 1 107 11 11 VAL H H 7.51 0.02 1 108 11 11 VAL HA H 3.61 0.02 1 109 11 11 VAL HB H 2.24 0.02 1 110 11 11 VAL HG1 H 1.12 0.02 1 111 11 11 VAL HG2 H 1.18 0.02 1 112 11 11 VAL C C 177.7 0.2 1 113 11 11 VAL CA C 66.4 0.2 1 114 11 11 VAL CB C 31.6 0.2 1 115 11 11 VAL CG1 C 21.5 0.02 1 116 11 11 VAL CG2 C 23.4 0.02 1 117 11 11 VAL N N 122.7 0.2 1 118 12 12 ARG H H 7.80 0.02 1 119 12 12 ARG HA H 3.44 0.02 1 120 12 12 ARG HB2 H 0.82 0.02 2 121 12 12 ARG HB3 H 1.22 0.02 2 122 12 12 ARG HG2 H 0.82 0.02 2 123 12 12 ARG HG3 H -0.91 0.02 2 124 12 12 ARG HD2 H 1.82 0.02 2 125 12 12 ARG HD3 H 2.17 0.02 2 126 12 12 ARG HE H 6.50 0.02 1 127 12 12 ARG C C 178.0 0.2 1 128 12 12 ARG CA C 59.3 0.2 1 129 12 12 ARG CB C 29.6 0.2 1 130 12 12 ARG CG C 25.8 0.2 1 131 12 12 ARG CD C 43.2 0.2 1 132 12 12 ARG N N 118.7 0.2 1 133 12 12 ARG NE N 83.8 0.2 1 134 13 13 GLN H H 8.05 0.02 1 135 13 13 GLN HA H 3.86 0.02 1 136 13 13 GLN HB2 H 2.04 0.02 2 137 13 13 GLN HB3 H 2.04 0.02 2 138 13 13 GLN HG2 H 2.35 0.02 2 139 13 13 GLN HG3 H 2.45 0.02 2 140 13 13 GLN HE21 H 7.40 0.02 2 141 13 13 GLN HE22 H 6.84 0.02 2 142 13 13 GLN C C 178.8 0.2 1 143 13 13 GLN CA C 58.6 0.2 1 144 13 13 GLN CB C 28.3 0.2 1 145 13 13 GLN CG C 33.9 0.2 1 146 13 13 GLN N N 116.1 0.2 1 147 13 13 GLN NE2 N 111.3 0.2 1 148 14 14 ARG H H 7.75 0.02 1 149 14 14 ARG HA H 3.97 0.02 1 150 14 14 ARG HB2 H 1.94 0.02 2 151 14 14 ARG HB3 H 1.94 0.02 2 152 14 14 ARG HG2 H 1.59 0.02 2 153 14 14 ARG HG3 H 1.73 0.02 2 154 14 14 ARG HD2 H 3.21 0.02 2 155 14 14 ARG HD3 H 3.21 0.02 2 156 14 14 ARG C C 177.9 0.2 1 157 14 14 ARG CA C 59.1 0.2 1 158 14 14 ARG CB C 30.0 0.2 1 159 14 14 ARG CG C 27.5 0.2 1 160 14 14 ARG CD C 43.4 0.2 1 161 14 14 ARG N N 120.4 0.2 1 162 15 15 ALA H H 8.50 0.02 1 163 15 15 ALA HA H 4.04 0.02 1 164 15 15 ALA HB H 1.73 0.02 1 165 15 15 ALA C C 178.8 0.2 1 166 15 15 ALA CA C 55.3 0.2 1 167 15 15 ALA CB C 19.7 0.2 1 168 15 15 ALA N N 122.2 0.2 1 169 16 16 VAL H H 8.23 0.02 1 170 16 16 VAL HA H 3.36 0.02 1 171 16 16 VAL HB H 1.98 0.02 1 172 16 16 VAL HG1 H 0.62 0.02 1 173 16 16 VAL HG2 H 1.07 0.02 1 174 16 16 VAL C C 177.7 0.2 1 175 16 16 VAL CA C 67.1 0.2 1 176 16 16 VAL CB C 31.6 0.2 1 177 16 16 VAL CG1 C 21.4 0.02 1 178 16 16 VAL CG2 C 23.7 0.02 1 179 16 16 VAL N N 116.5 0.2 1 180 17 17 ARG H H 7.90 0.02 1 181 17 17 ARG HA H 3.83 0.02 1 182 17 17 ARG HB2 H 1.88 0.02 2 183 17 17 ARG HB3 H 1.93 0.02 2 184 17 17 ARG HG2 H 1.55 0.02 2 185 17 17 ARG HG3 H 1.71 0.02 2 186 17 17 ARG HD2 H 3.18 0.02 2 187 17 17 ARG HD3 H 3.18 0.02 2 188 17 17 ARG C C 178.0 0.2 1 189 17 17 ARG CA C 59.7 0.2 1 190 17 17 ARG CB C 29.2 0.2 1 191 17 17 ARG CG C 27.0 0.2 1 192 17 17 ARG CD C 43.3 0.2 1 193 17 17 ARG N N 119.0 0.2 1 194 18 18 MET H H 8.21 0.02 1 195 18 18 MET HA H 4.09 0.02 1 196 18 18 MET HB2 H 2.08 0.02 2 197 18 18 MET HB3 H 2.35 0.02 2 198 18 18 MET HG2 H 2.49 0.02 2 199 18 18 MET HG3 H 2.81 0.02 2 200 18 18 MET HE H 2.05 0.02 1 201 18 18 MET C C 179.4 0.2 1 202 18 18 MET CA C 59.5 0.2 1 203 18 18 MET CB C 33.6 0.2 1 204 18 18 MET CG C 32.4 0.2 1 205 18 18 MET CE C 16.8 0.2 1 206 18 18 MET N N 117.3 0.2 1 207 19 19 VAL H H 7.79 0.02 1 208 19 19 VAL HA H 3.39 0.02 1 209 19 19 VAL HB H 2.42 0.02 1 210 19 19 VAL HG1 H 0.84 0.02 1 211 19 19 VAL HG2 H 0.92 0.02 1 212 19 19 VAL C C 177.2 0.2 1 213 19 19 VAL CA C 66.1 0.2 1 214 19 19 VAL CB C 31.6 0.2 1 215 19 19 VAL CG1 C 21.0 0.02 1 216 19 19 VAL CG2 C 24.0 0.02 1 217 19 19 VAL N N 119.9 0.2 1 218 20 20 LEU H H 8.28 0.02 1 219 20 20 LEU HA H 4.07 0.02 1 220 20 20 LEU HB2 H 1.55 0.02 2 221 20 20 LEU HB3 H 1.86 0.02 2 222 20 20 LEU HG H 1.88 0.02 1 223 20 20 LEU HD1 H 0.77 0.02 1 224 20 20 LEU HD2 H 0.86 0.02 1 225 20 20 LEU C C 180.6 0.2 1 226 20 20 LEU CA C 57.9 0.2 1 227 20 20 LEU CB C 40.8 0.2 1 228 20 20 LEU CG C 26.9 0.2 1 229 20 20 LEU CD1 C 25.5 0.02 1 230 20 20 LEU CD2 C 22.0 0.02 1 231 20 20 LEU N N 118.4 0.2 1 232 21 21 GLU H H 8.69 0.02 1 233 21 21 GLU HA H 4.23 0.02 1 234 21 21 GLU HB2 H 2.09 0.02 2 235 21 21 GLU HB3 H 2.09 0.02 2 236 21 21 GLU HG2 H 2.35 0.02 2 237 21 21 GLU HG3 H 2.49 0.02 2 238 21 21 GLU C C 178.2 0.2 1 239 21 21 GLU CA C 57.9 0.2 1 240 21 21 GLU CB C 29.7 0.2 1 241 21 21 GLU CG C 36.7 0.2 1 242 21 21 GLU N N 115.9 0.2 1 243 22 22 SER H H 7.58 0.02 1 244 22 22 SER HA H 4.79 0.02 1 245 22 22 SER HB2 H 3.93 0.02 2 246 22 22 SER HB3 H 4.11 0.02 2 247 22 22 SER C C 175.2 0.2 1 248 22 22 SER CA C 59.5 0.2 1 249 22 22 SER CB C 64.5 0.2 1 250 22 22 SER N N 113.0 0.2 1 251 23 23 GLN H H 7.78 0.02 1 252 23 23 GLN HA H 4.80 0.02 1 253 23 23 GLN HB2 H 2.14 0.02 2 254 23 23 GLN HB3 H 2.21 0.02 2 255 23 23 GLN HG2 H 2.37 0.02 2 256 23 23 GLN HG3 H 2.58 0.02 2 257 23 23 GLN HE21 H 7.46 0.02 1 258 23 23 GLN HE22 H 6.93 0.02 1 259 23 23 GLN C C 177.1 0.2 1 260 23 23 GLN CA C 57.8 0.2 1 261 23 23 GLN CB C 28.1 0.2 1 262 23 23 GLN CG C 32.6 0.2 1 263 23 23 GLN N N 119.9 0.2 1 264 23 23 GLN NE2 N 110.4 0.2 1 265 24 24 GLY H H 8.68 0.02 1 266 24 24 GLY HA2 H 3.86 0.02 2 267 24 24 GLY HA3 H 4.11 0.02 2 268 24 24 GLY C C 175.1 0.2 1 269 24 24 GLY CA C 45.9 0.2 1 270 24 24 GLY N N 108.5 0.2 1 271 25 25 GLU H H 8.11 0.02 1 272 25 25 GLU HA H 4.21 0.02 1 273 25 25 GLU HB2 H 1.92 0.02 2 274 25 25 GLU HB3 H 1.92 0.02 2 275 25 25 GLU HG2 H 2.13 0.02 2 276 25 25 GLU HG3 H 2.19 0.02 2 277 25 25 GLU C C 175.4 0.2 1 278 25 25 GLU CA C 56.1 0.2 1 279 25 25 GLU CB C 29.7 0.2 1 280 25 25 GLU CG C 36.2 0.2 1 281 25 25 GLU N N 118.2 0.2 1 282 26 26 TYR H H 7.69 0.02 1 283 26 26 TYR HA H 4.69 0.02 1 284 26 26 TYR HB2 H 2.98 0.02 2 285 26 26 TYR HB3 H 3.09 0.02 2 286 26 26 TYR HD1 H 7.19 0.02 3 287 26 26 TYR HD2 H 7.19 0.02 3 288 26 26 TYR HE1 H 6.74 0.02 3 289 26 26 TYR HE2 H 6.74 0.02 3 290 26 26 TYR C C 175.8 0.2 1 291 26 26 TYR CA C 57.0 0.2 1 292 26 26 TYR CB C 42.2 0.2 1 293 26 26 TYR CD1 C 134.2 0.02 3 294 26 26 TYR CD2 C 134.2 0.02 3 295 26 26 TYR CE1 C 117.7 0.02 3 296 26 26 TYR CE2 C 117.7 0.02 3 297 26 26 TYR N N 117.7 0.2 1 298 27 27 ASP H H 8.85 0.02 1 299 27 27 ASP HA H 4.52 0.02 1 300 27 27 ASP HB2 H 2.74 0.02 2 301 27 27 ASP HB3 H 2.74 0.02 2 302 27 27 ASP C C 175.9 0.2 1 303 27 27 ASP CA C 55.4 0.2 1 304 27 27 ASP CB C 41.2 0.2 1 305 27 27 ASP N N 117.5 0.2 1 306 28 28 SER H H 7.55 0.02 1 307 28 28 SER HA H 4.74 0.02 1 308 28 28 SER HB2 H 4.18 0.02 2 309 28 28 SER HB3 H 4.31 0.02 2 310 28 28 SER CA C 57.2 0.2 1 311 28 28 SER CB C 65.8 0.2 1 312 28 28 SER N N 109.0 0.2 1 313 29 29 GLN HA H 3.95 0.02 1 314 29 29 GLN HB2 H 2.23 0.02 2 315 29 29 GLN HB3 H 2.23 0.02 2 316 29 29 GLN HG2 H 2.08 0.02 2 317 29 29 GLN HG3 H 2.35 0.02 2 318 29 29 GLN HE21 H 7.97 0.02 1 319 29 29 GLN HE22 H 7.22 0.02 1 320 29 29 GLN C C 178.1 0.2 1 321 29 29 GLN CA C 60.2 0.2 1 322 29 29 GLN CB C 29.9 0.2 1 323 29 29 GLN CG C 35.6 0.2 1 324 29 29 GLN NE2 N 113.2 0.2 1 325 30 30 TRP H H 9.01 0.02 1 326 30 30 TRP HA H 4.72 0.02 1 327 30 30 TRP HB2 H 3.09 0.02 2 328 30 30 TRP HB3 H 3.52 0.02 2 329 30 30 TRP HD1 H 7.10 0.02 1 330 30 30 TRP HE1 H 10.05 0.02 1 331 30 30 TRP HE3 H 7.40 0.02 1 332 30 30 TRP HZ2 H 7.32 0.02 1 333 30 30 TRP HZ3 H 6.65 0.02 1 334 30 30 TRP HH2 H 6.76 0.02 1 335 30 30 TRP C C 177.1 0.2 1 336 30 30 TRP CA C 59.3 0.2 1 337 30 30 TRP CB C 30.0 0.2 1 338 30 30 TRP CD1 C 127.0 0.2 1 339 30 30 TRP CE3 C 120.8 0.2 1 340 30 30 TRP CZ2 C 114.8 0.2 1 341 30 30 TRP CZ3 C 121.3 0.2 1 342 30 30 TRP CH2 C 124.2 0.2 1 343 30 30 TRP N N 121.4 0.2 1 344 30 30 TRP NE1 N 129.3 0.2 1 345 31 31 ALA H H 8.36 0.02 1 346 31 31 ALA HA H 3.79 0.02 1 347 31 31 ALA HB H 1.59 0.02 1 348 31 31 ALA C C 180.3 0.2 1 349 31 31 ALA CA C 55.3 0.2 1 350 31 31 ALA CB C 18.2 0.2 1 351 31 31 ALA N N 121.6 0.2 1 352 32 32 THR H H 7.42 0.02 1 353 32 32 THR HA H 2.62 0.02 1 354 32 32 THR HB H 4.40 0.02 1 355 32 32 THR HG2 H 1.11 0.02 1 356 32 32 THR C C 176.7 0.2 1 357 32 32 THR CA C 66.2 0.2 1 358 32 32 THR CB C 67.8 0.2 1 359 32 32 THR CG2 C 22.2 0.2 1 360 32 32 THR N N 115.7 0.2 1 361 33 33 ILE H H 8.49 0.02 1 362 33 33 ILE HA H 3.18 0.02 1 363 33 33 ILE HB H 1.96 0.02 1 364 33 33 ILE HG12 H 0.71 0.02 2 365 33 33 ILE HG13 H 1.84 0.02 2 366 33 33 ILE HG2 H 0.70 0.02 1 367 33 33 ILE HD1 H 0.94 0.02 1 368 33 33 ILE C C 177.3 0.2 1 369 33 33 ILE CA C 65.9 0.2 1 370 33 33 ILE CB C 37.7 0.2 1 371 33 33 ILE CG1 C 31.8 0.2 1 372 33 33 ILE CG2 C 18.5 0.2 1 373 33 33 ILE CD1 C 13.9 0.2 1 374 33 33 ILE N N 124.1 0.2 1 375 34 34 CYS H H 8.06 0.02 1 376 34 34 CYS HA H 3.61 0.02 1 377 34 34 CYS HB2 H 2.34 0.02 2 378 34 34 CYS HB3 H 2.47 0.02 2 379 34 34 CYS C C 175.8 0.2 1 380 34 34 CYS CA C 63.8 0.2 1 381 34 34 CYS CB C 26.4 0.2 1 382 34 34 CYS N N 115.9 0.2 1 383 35 35 SER H H 7.15 0.02 1 384 35 35 SER HA H 4.26 0.02 1 385 35 35 SER HB2 H 3.76 0.02 2 386 35 35 SER HB3 H 3.76 0.02 2 387 35 35 SER C C 175.5 0.2 1 388 35 35 SER CA C 60.2 0.2 1 389 35 35 SER CB C 63.6 0.2 1 390 35 35 SER N N 113.6 0.2 1 391 36 36 ILE H H 7.65 0.02 1 392 36 36 ILE HA H 3.85 0.02 1 393 36 36 ILE HB H 1.52 0.02 1 394 36 36 ILE HG12 H 1.22 0.02 2 395 36 36 ILE HG13 H 1.43 0.02 2 396 36 36 ILE HG2 H 0.83 0.02 1 397 36 36 ILE HD1 H 0.66 0.02 1 398 36 36 ILE C C 176.9 0.2 1 399 36 36 ILE CA C 61.7 0.2 1 400 36 36 ILE CB C 37.7 0.2 1 401 36 36 ILE CG1 C 28.6 0.2 1 402 36 36 ILE CG2 C 18.4 0.2 1 403 36 36 ILE CD1 C 11.7 0.2 1 404 36 36 ILE N N 120.7 0.2 1 405 37 37 ALA H H 8.20 0.02 1 406 37 37 ALA HA H 3.86 0.02 1 407 37 37 ALA HB H 1.16 0.02 1 408 37 37 ALA CA C 57.4 0.2 1 409 37 37 ALA CB C 14.9 0.2 1 410 37 37 ALA N N 122.2 0.2 1 411 38 38 PRO HA H 4.47 0.02 1 412 38 38 PRO HB2 H 1.77 0.02 2 413 38 38 PRO HB3 H 2.34 0.02 2 414 38 38 PRO HG2 H 1.98 0.02 2 415 38 38 PRO HG3 H 1.98 0.02 2 416 38 38 PRO HD2 H 3.38 0.02 2 417 38 38 PRO HD3 H 3.41 0.02 2 418 38 38 PRO C C 178.8 0.2 1 419 38 38 PRO CA C 65.6 0.2 1 420 38 38 PRO CB C 31.0 0.2 1 421 38 38 PRO CG C 27.8 0.2 1 422 38 38 PRO CD C 50.7 0.2 1 423 39 39 LYS H H 7.68 0.02 1 424 39 39 LYS HA H 4.15 0.02 1 425 39 39 LYS HB2 H 1.97 0.02 2 426 39 39 LYS HB3 H 2.06 0.02 2 427 39 39 LYS HG2 H 1.48 0.02 2 428 39 39 LYS HG3 H 1.59 0.02 2 429 39 39 LYS HD2 H 1.64 0.02 2 430 39 39 LYS HD3 H 1.64 0.02 2 431 39 39 LYS HE2 H 3.00 0.02 2 432 39 39 LYS HE3 H 3.00 0.02 2 433 39 39 LYS C C 177.8 0.2 1 434 39 39 LYS CA C 58.0 0.2 1 435 39 39 LYS CB C 31.8 0.2 1 436 39 39 LYS CG C 25.3 0.2 1 437 39 39 LYS CD C 29.2 0.2 1 438 39 39 LYS CE C 42.0 0.2 1 439 39 39 LYS N N 115.5 0.2 1 440 40 40 ILE H H 7.54 0.02 1 441 40 40 ILE HA H 4.13 0.02 1 442 40 40 ILE HB H 2.35 0.02 1 443 40 40 ILE HG12 H 1.22 0.02 2 444 40 40 ILE HG13 H 1.74 0.02 2 445 40 40 ILE HG2 H 0.88 0.02 1 446 40 40 ILE HD1 H 0.76 0.02 1 447 40 40 ILE C C 176.5 0.2 1 448 40 40 ILE CA C 59.6 0.2 1 449 40 40 ILE CB C 37.3 0.2 1 450 40 40 ILE CG1 C 26.9 0.2 1 451 40 40 ILE CG2 C 17.7 0.2 1 452 40 40 ILE CD1 C 9.4 0.2 1 453 40 40 ILE N N 117.5 0.2 1 454 41 41 GLY H H 8.43 0.02 1 455 41 41 GLY HA2 H 4.55 0.02 2 456 41 41 GLY HA3 H 3.79 0.02 2 457 41 41 GLY C C 173.9 0.2 1 458 41 41 GLY CA C 44.9 0.2 1 459 41 41 GLY N N 105.1 0.2 1 460 42 42 CYS H H 7.36 0.02 1 461 42 42 CYS HA H 5.22 0.02 1 462 42 42 CYS HB2 H 1.83 0.02 2 463 42 42 CYS HB3 H 2.85 0.02 2 464 42 42 CYS C C 173.1 0.2 1 465 42 42 CYS CA C 53.3 0.2 1 466 42 42 CYS CB C 31.7 0.2 1 467 42 42 CYS N N 115.4 0.2 1 468 43 43 THR H H 8.55 0.02 1 469 43 43 THR HA H 4.56 0.02 1 470 43 43 THR HB H 4.80 0.02 1 471 43 43 THR HG2 H 1.42 0.02 1 472 43 43 THR CA C 59.8 0.2 1 473 43 43 THR CB C 68.5 0.2 1 474 43 43 THR CG2 C 22.3 0.2 1 475 43 43 THR N N 111.5 0.2 1 476 44 44 PRO HA H 3.68 0.02 1 477 44 44 PRO HB2 H 1.65 0.02 2 478 44 44 PRO HB3 H 1.76 0.02 2 479 44 44 PRO HG2 H 1.81 0.02 2 480 44 44 PRO HG3 H 2.20 0.02 2 481 44 44 PRO HD2 H 3.64 0.02 2 482 44 44 PRO HD3 H 3.98 0.02 2 483 44 44 PRO C C 177.3 0.2 1 484 44 44 PRO CA C 65.2 0.2 1 485 44 44 PRO CB C 32.4 0.2 1 486 44 44 PRO CG C 28.0 0.2 1 487 44 44 PRO CD C 50.0 0.2 1 488 45 45 GLU H H 8.90 0.02 1 489 45 45 GLU HA H 3.99 0.02 1 490 45 45 GLU HB2 H 1.92 0.02 2 491 45 45 GLU HB3 H 2.12 0.02 2 492 45 45 GLU HG2 H 2.27 0.02 2 493 45 45 GLU HG3 H 2.58 0.02 2 494 45 45 GLU C C 179.0 0.2 1 495 45 45 GLU CA C 61.3 0.2 1 496 45 45 GLU CB C 28.2 0.2 1 497 45 45 GLU CG C 37.3 0.2 1 498 45 45 GLU N N 117.1 0.2 1 499 46 46 THR H H 7.68 0.02 1 500 46 46 THR HA H 3.56 0.02 1 501 46 46 THR HB H 3.81 0.02 1 502 46 46 THR HG2 H 0.54 0.02 1 503 46 46 THR C C 173.8 0.2 1 504 46 46 THR CA C 66.3 0.2 1 505 46 46 THR CB C 68.0 0.2 1 506 46 46 THR CG2 C 21.4 0.2 1 507 46 46 THR N N 118.8 0.2 1 508 47 47 LEU H H 7.04 0.02 1 509 47 47 LEU HA H 3.17 0.02 1 510 47 47 LEU HB2 H 0.84 0.02 2 511 47 47 LEU HB3 H 1.63 0.02 2 512 47 47 LEU HG H 1.33 0.02 1 513 47 47 LEU HD1 H 0.99 0.02 1 514 47 47 LEU HD2 H 0.66 0.02 1 515 47 47 LEU C C 177.5 0.2 1 516 47 47 LEU CA C 56.8 0.2 1 517 47 47 LEU CB C 40.5 0.2 1 518 47 47 LEU CG C 26.8 0.2 1 519 47 47 LEU CD1 C 25.0 0.02 1 520 47 47 LEU CD2 C 26.6 0.02 1 521 47 47 LEU N N 120.6 0.2 1 522 48 48 ARG H H 8.43 0.02 1 523 48 48 ARG HA H 3.88 0.02 1 524 48 48 ARG HB2 H 1.98 0.02 2 525 48 48 ARG HB3 H 2.35 0.02 2 526 48 48 ARG HG2 H 1.65 0.02 2 527 48 48 ARG HG3 H 1.73 0.02 2 528 48 48 ARG HD2 H 3.11 0.02 2 529 48 48 ARG HD3 H 3.22 0.02 2 530 48 48 ARG C C 177.4 0.2 1 531 48 48 ARG CA C 60.2 0.2 1 532 48 48 ARG CB C 30.5 0.2 1 533 48 48 ARG CG C 26.2 0.2 1 534 48 48 ARG CD C 44.3 0.2 1 535 48 48 ARG N N 118.2 0.2 1 536 49 49 VAL H H 7.40 0.02 1 537 49 49 VAL HA H 3.63 0.02 1 538 49 49 VAL HB H 2.50 0.02 1 539 49 49 VAL HG1 H 1.09 0.02 1 540 49 49 VAL HG2 H 1.13 0.02 1 541 49 49 VAL C C 178.9 0.2 1 542 49 49 VAL CA C 67.2 0.2 1 543 49 49 VAL CB C 30.7 0.2 1 544 49 49 VAL CG1 C 21.3 0.02 1 545 49 49 VAL CG2 C 22.9 0.02 1 546 49 49 VAL N N 120.3 0.2 1 547 50 50 TRP H H 7.85 0.02 1 548 50 50 TRP HA H 4.74 0.02 1 549 50 50 TRP HB2 H 3.10 0.02 2 550 50 50 TRP HB3 H 3.57 0.02 2 551 50 50 TRP HD1 H 6.94 0.02 1 552 50 50 TRP HE1 H 10.10 0.02 1 553 50 50 TRP HE3 H 7.30 0.02 1 554 50 50 TRP HZ2 H 7.08 0.02 1 555 50 50 TRP HZ3 H 6.45 0.02 1 556 50 50 TRP HH2 H 5.87 0.02 1 557 50 50 TRP C C 180.4 0.2 1 558 50 50 TRP CA C 57.8 0.2 1 559 50 50 TRP CB C 28.7 0.2 1 560 50 50 TRP CD1 C 124.3 0.2 1 561 50 50 TRP CE3 C 120.0 0.2 1 562 50 50 TRP CZ2 C 114.7 0.2 1 563 50 50 TRP CZ3 C 120.8 0.2 1 564 50 50 TRP CH2 C 123.4 0.2 1 565 50 50 TRP N N 120.3 0.2 1 566 50 50 TRP NE1 N 129.1 0.2 1 567 51 51 VAL H H 8.82 0.02 1 568 51 51 VAL HA H 3.69 0.02 1 569 51 51 VAL HB H 2.29 0.02 1 570 51 51 VAL HG1 H 0.97 0.02 1 571 51 51 VAL HG2 H 1.09 0.02 1 572 51 51 VAL C C 177.7 0.2 1 573 51 51 VAL CA C 66.8 0.2 1 574 51 51 VAL CB C 32.0 0.2 1 575 51 51 VAL CG1 C 21.5 0.02 1 576 51 51 VAL CG2 C 23.7 0.02 1 577 51 51 VAL N N 121.3 0.2 1 578 52 52 ARG H H 8.74 0.02 1 579 52 52 ARG HA H 4.26 0.02 1 580 52 52 ARG HB2 H 1.94 0.02 2 581 52 52 ARG HB3 H 2.06 0.02 2 582 52 52 ARG HG2 H 1.78 0.02 2 583 52 52 ARG HG3 H 1.83 0.02 2 584 52 52 ARG HD2 H 3.21 0.02 2 585 52 52 ARG HD3 H 3.21 0.02 2 586 52 52 ARG C C 179.5 0.2 1 587 52 52 ARG CA C 58.9 0.2 1 588 52 52 ARG CB C 29.9 0.2 1 589 52 52 ARG CG C 27.5 0.2 1 590 52 52 ARG CD C 43.3 0.2 1 591 52 52 ARG N N 120.2 0.2 1 592 53 53 GLN H H 8.54 0.02 1 593 53 53 GLN HA H 4.05 0.02 1 594 53 53 GLN HB2 H 2.20 0.02 2 595 53 53 GLN HB3 H 2.37 0.02 2 596 53 53 GLN HG2 H 2.47 0.02 2 597 53 53 GLN HG3 H 2.65 0.02 2 598 53 53 GLN HE21 H 7.73 0.02 1 599 53 53 GLN HE22 H 6.87 0.02 1 600 53 53 GLN C C 177.6 0.2 1 601 53 53 GLN CA C 58.7 0.2 1 602 53 53 GLN CB C 28.1 0.2 1 603 53 53 GLN CG C 33.9 0.2 1 604 53 53 GLN N N 119.1 0.2 1 605 53 53 GLN NE2 N 113.3 0.2 1 606 54 54 HIS H H 8.01 0.02 1 607 54 54 HIS HA H 4.41 0.02 1 608 54 54 HIS HB2 H 3.23 0.02 2 609 54 54 HIS HB3 H 3.51 0.02 2 610 54 54 HIS C C 177.8 0.2 1 611 54 54 HIS CA C 59.7 0.2 1 612 54 54 HIS CB C 30.6 0.2 1 613 54 54 HIS N N 119.3 0.2 1 614 55 55 GLU H H 8.46 0.02 1 615 55 55 GLU HA H 3.94 0.02 1 616 55 55 GLU HB2 H 2.06 0.02 2 617 55 55 GLU HB3 H 2.30 0.02 2 618 55 55 GLU HG2 H 2.27 0.02 2 619 55 55 GLU HG3 H 2.58 0.02 2 620 55 55 GLU C C 178.4 0.2 1 621 55 55 GLU CA C 58.8 0.2 1 622 55 55 GLU CB C 29.8 0.2 1 623 55 55 GLU CG C 36.7 0.2 1 624 55 55 GLU N N 119.7 0.2 1 625 56 56 ARG H H 7.99 0.02 1 626 56 56 ARG HA H 4.16 0.02 1 627 56 56 ARG HB2 H 1.97 0.02 2 628 56 56 ARG HB3 H 1.97 0.02 2 629 56 56 ARG HG2 H 1.65 0.02 2 630 56 56 ARG HG3 H 1.80 0.02 2 631 56 56 ARG HD2 H 3.21 0.02 2 632 56 56 ARG HD3 H 3.21 0.02 2 633 56 56 ARG C C 177.8 0.2 1 634 56 56 ARG CA C 58.1 0.2 1 635 56 56 ARG CB C 30.1 0.2 1 636 56 56 ARG CG C 27.0 0.2 1 637 56 56 ARG CD C 43.5 0.2 1 638 56 56 ARG N N 119.2 0.2 1 639 57 57 ASP H H 8.30 0.02 1 640 57 57 ASP HA H 4.55 0.02 1 641 57 57 ASP HB2 H 2.74 0.02 2 642 57 57 ASP HB3 H 2.74 0.02 2 643 57 57 ASP C C 177.4 0.2 1 644 57 57 ASP CA C 55.8 0.2 1 645 57 57 ASP CB C 40.8 0.2 1 646 57 57 ASP N N 120.0 0.2 1 647 58 58 THR H H 7.89 0.02 1 648 58 58 THR HA H 4.31 0.02 1 649 58 58 THR HB H 4.24 0.02 1 650 58 58 THR HG2 H 1.06 0.02 1 651 58 58 THR C C 175.5 0.2 1 652 58 58 THR CA C 62.2 0.2 1 653 58 58 THR CB C 69.8 0.2 1 654 58 58 THR CG2 C 21.2 0.2 1 655 58 58 THR N N 111.3 0.2 1 656 59 59 GLY H H 8.07 0.02 1 657 59 59 GLY HA2 H 4.01 0.02 2 658 59 59 GLY HA3 H 4.01 0.02 2 659 59 59 GLY C C 174.7 0.2 1 660 59 59 GLY CA C 45.6 0.2 1 661 59 59 GLY N N 110.6 0.2 1 662 60 60 GLY H H 8.26 0.02 1 663 60 60 GLY HA2 H 3.99 0.02 2 664 60 60 GLY HA3 H 3.99 0.02 2 665 60 60 GLY C C 173.9 0.2 1 666 60 60 GLY CA C 45.1 0.2 1 667 60 60 GLY N N 108.7 0.2 1 668 61 61 ASP H H 8.32 0.02 1 669 61 61 ASP HA H 4.65 0.02 1 670 61 61 ASP HB2 H 2.65 0.02 2 671 61 61 ASP HB3 H 2.70 0.02 2 672 61 61 ASP C C 176.2 0.2 1 673 61 61 ASP CA C 54.2 0.2 1 674 61 61 ASP CB C 41.3 0.2 1 675 61 61 ASP N N 120.5 0.2 1 676 62 62 ASP H H 8.40 0.02 1 677 62 62 ASP HA H 4.60 0.02 1 678 62 62 ASP HB2 H 2.73 0.02 2 679 62 62 ASP HB3 H 2.73 0.02 2 680 62 62 ASP C C 177.1 0.2 1 681 62 62 ASP CA C 54.2 0.2 1 682 62 62 ASP CB C 41.1 0.2 1 683 62 62 ASP N N 121.1 0.2 1 684 63 63 GLY H H 8.50 0.02 1 685 63 63 GLY HA2 H 3.95 0.02 2 686 63 63 GLY HA3 H 3.95 0.02 2 687 63 63 GLY C C 175.0 0.2 1 688 63 63 GLY CA C 45.7 0.2 1 689 63 63 GLY N N 109.4 0.2 1 690 64 64 GLY H H 8.36 0.02 1 691 64 64 GLY HA2 H 3.95 0.02 2 692 64 64 GLY HA3 H 3.95 0.02 2 693 64 64 GLY C C 174.3 0.2 1 694 64 64 GLY CA C 45.3 0.2 1 695 64 64 GLY N N 108.7 0.2 1 696 65 65 LEU H H 8.02 0.02 1 697 65 65 LEU HA H 4.46 0.02 1 698 65 65 LEU HB2 H 1.59 0.02 2 699 65 65 LEU HB3 H 1.66 0.02 2 700 65 65 LEU HG H 1.65 0.02 1 701 65 65 LEU HD1 H 0.93 0.02 1 702 65 65 LEU HD2 H 0.87 0.02 1 703 65 65 LEU C C 178.0 0.2 1 704 65 65 LEU CA C 55.2 0.2 1 705 65 65 LEU CB C 42.7 0.2 1 706 65 65 LEU CG C 27.0 0.2 1 707 65 65 LEU CD1 C 25.0 0.02 1 708 65 65 LEU CD2 C 23.2 0.02 1 709 65 65 LEU N N 121.3 0.2 1 710 66 66 THR H H 8.47 0.02 1 711 66 66 THR HA H 4.44 0.02 1 712 66 66 THR HB H 4.45 0.02 1 713 66 66 THR HG2 H 1.25 0.02 1 714 66 66 THR C C 175.2 0.2 1 715 66 66 THR CA C 61.6 0.2 1 716 66 66 THR CB C 70.2 0.2 1 717 66 66 THR CG2 C 21.5 0.2 1 718 66 66 THR N N 114.3 0.2 1 719 67 67 THR H H 8.37 0.02 1 720 67 67 THR HA H 4.11 0.02 1 721 67 67 THR HB H 4.23 0.02 1 722 67 67 THR HG2 H 1.24 0.02 1 723 67 67 THR C C 175.3 0.2 1 724 67 67 THR CA C 63.9 0.2 1 725 67 67 THR CB C 69.1 0.2 1 726 67 67 THR CG2 C 21.7 0.2 1 727 67 67 THR N N 116.6 0.2 1 728 68 68 ALA H H 8.34 0.02 1 729 68 68 ALA HA H 4.22 0.02 1 730 68 68 ALA HB H 1.41 0.02 1 731 68 68 ALA C C 179.1 0.2 1 732 68 68 ALA CA C 53.8 0.2 1 733 68 68 ALA CB C 18.7 0.2 1 734 68 68 ALA N N 124.5 0.2 1 735 69 69 GLU H H 8.09 0.02 1 736 69 69 GLU HA H 4.14 0.02 1 737 69 69 GLU HB2 H 1.95 0.02 2 738 69 69 GLU HB3 H 2.11 0.02 2 739 69 69 GLU HG2 H 2.27 0.02 2 740 69 69 GLU HG3 H 2.27 0.02 2 741 69 69 GLU C C 177.8 0.2 1 742 69 69 GLU CA C 57.7 0.2 1 743 69 69 GLU CB C 30.1 0.2 1 744 69 69 GLU CG C 36.6 0.2 1 745 69 69 GLU N N 119.0 0.2 1 746 70 70 ARG H H 8.30 0.02 1 747 70 70 ARG HA H 4.14 0.02 1 748 70 70 ARG HB2 H 1.86 0.02 2 749 70 70 ARG HB3 H 1.86 0.02 2 750 70 70 ARG HG2 H 1.63 0.02 2 751 70 70 ARG HG3 H 1.69 0.02 2 752 70 70 ARG HD2 H 3.20 0.02 2 753 70 70 ARG HD3 H 3.20 0.02 2 754 70 70 ARG C C 177.4 0.2 1 755 70 70 ARG CA C 57.5 0.2 1 756 70 70 ARG CB C 30.3 0.2 1 757 70 70 ARG CG C 27.5 0.2 1 758 70 70 ARG CD C 43.2 0.2 1 759 70 70 ARG N N 120.4 0.2 1 760 71 71 GLN H H 8.20 0.02 1 761 71 71 GLN HA H 4.20 0.02 1 762 71 71 GLN HB2 H 2.08 0.02 2 763 71 71 GLN HB3 H 2.08 0.02 2 764 71 71 GLN HG2 H 2.42 0.02 2 765 71 71 GLN HG3 H 2.42 0.02 2 766 71 71 GLN HE21 H 7.52 0.02 1 767 71 71 GLN HE22 H 6.88 0.02 1 768 71 71 GLN C C 176.6 0.2 1 769 71 71 GLN CA C 56.8 0.2 1 770 71 71 GLN CB C 28.9 0.2 1 771 71 71 GLN CG C 33.8 0.2 1 772 71 71 GLN N N 119.5 0.2 1 773 71 71 GLN NE2 N 112.4 0.2 1 774 72 72 ARG H H 7.99 0.02 1 775 72 72 ARG HA H 4.24 0.02 1 776 72 72 ARG HB2 H 1.82 0.02 2 777 72 72 ARG C C 176.6 0.2 1 778 72 72 ARG CA C 56.9 0.2 1 779 72 72 ARG CB C 30.5 0.2 1 780 72 72 ARG CG C 27.1 0.2 1 781 72 72 ARG CD C 43.2 0.2 1 782 72 72 ARG N N 120.6 0.2 1 783 73 73 LEU H H 7.98 0.02 1 784 73 73 LEU HA H 4.28 0.02 1 785 73 73 LEU HB2 H 1.57 0.02 2 786 73 73 LEU HB3 H 1.69 0.02 2 787 73 73 LEU HG H 1.63 0.02 1 788 73 73 LEU HD1 H 0.91 0.02 1 789 73 73 LEU HD2 H 0.86 0.02 1 790 73 73 LEU C C 177.1 0.2 1 791 73 73 LEU CA C 55.3 0.2 1 792 73 73 LEU CB C 42.2 0.2 1 793 73 73 LEU CG C 27.2 0.2 1 794 73 73 LEU CD1 C 24.9 0.02 1 795 73 73 LEU CD2 C 23.3 0.02 1 796 73 73 LEU N N 121.4 0.2 1 797 74 74 LYS H H 8.05 0.02 1 798 74 74 LYS HA H 4.30 0.02 1 799 74 74 LYS HB2 H 1.80 0.02 2 800 74 74 LYS HB3 H 1.80 0.02 2 801 74 74 LYS HG2 H 1.43 0.02 2 802 74 74 LYS HG3 H 1.43 0.02 2 803 74 74 LYS HD2 H 1.63 0.02 2 804 74 74 LYS HD3 H 1.63 0.02 2 805 74 74 LYS HE2 H 3.00 0.02 2 806 74 74 LYS HE3 H 3.00 0.02 2 807 74 74 LYS C C 176.1 0.2 1 808 74 74 LYS CA C 56.0 0.2 1 809 74 74 LYS CB C 33.0 0.2 1 810 74 74 LYS CG C 24.4 0.2 1 811 74 74 LYS CD C 28.9 0.2 1 812 74 74 LYS CE C 42.1 0.2 1 813 74 74 LYS N N 121.0 0.2 1 814 75 75 GLU H H 8.36 0.02 1 815 75 75 GLU HA H 4.55 0.02 1 816 75 75 GLU HB2 H 1.90 0.02 2 817 75 75 GLU HB3 H 2.04 0.02 2 818 75 75 GLU HG2 H 2.30 0.02 2 819 75 75 GLU HG3 H 2.30 0.02 2 820 75 75 GLU CA C 54.4 0.2 1 821 75 75 GLU CB C 29.6 0.2 1 822 75 75 GLU CG C 36.0 0.2 1 823 75 75 GLU N N 123.8 0.2 1 824 76 76 PRO HA H 4.41 0.02 1 825 76 76 PRO HB2 H 1.90 0.02 2 826 76 76 PRO HB3 H 2.30 0.02 2 827 76 76 PRO HG2 H 2.00 0.02 2 828 76 76 PRO HG3 H 2.00 0.02 2 829 76 76 PRO HD2 H 3.69 0.02 2 830 76 76 PRO HD3 H 3.79 0.02 2 831 76 76 PRO C C 177.0 0.2 1 832 76 76 PRO CA C 63.3 0.2 1 833 76 76 PRO CB C 32.0 0.2 1 834 76 76 PRO CG C 27.3 0.2 1 835 76 76 PRO CD C 50.5 0.2 1 836 77 77 GLU H H 8.58 0.02 1 837 77 77 GLU HA H 4.22 0.02 1 838 77 77 GLU HB2 H 1.95 0.02 2 839 77 77 GLU HB3 H 2.04 0.02 2 840 77 77 GLU HG2 H 2.27 0.02 2 841 77 77 GLU HG3 H 2.27 0.02 2 842 77 77 GLU C C 176.7 0.2 1 843 77 77 GLU CA C 56.8 0.2 1 844 77 77 GLU CB C 29.9 0.2 1 845 77 77 GLU CG C 36.2 0.2 1 846 77 77 GLU N N 120.8 0.2 1 847 78 78 ARG H H 8.33 0.02 1 848 78 78 ARG HA H 4.27 0.02 1 849 78 78 ARG HB2 H 1.85 0.02 2 850 78 78 ARG HB3 H 1.85 0.02 2 851 78 78 ARG C C 176.5 0.2 1 852 78 78 ARG CA C 56.7 0.2 1 853 78 78 ARG CB C 30.6 0.2 1 854 78 78 ARG CG C 27.2 0.2 1 855 78 78 ARG CD C 43.4 0.2 1 856 78 78 ARG N N 122.0 0.2 1 857 79 79 GLU H H 8.02 0.02 1 858 79 79 GLU HA H 4.23 0.02 1 859 79 79 GLU HB2 H 2.01 0.02 2 860 79 79 GLU HB3 H 2.01 0.02 2 861 79 79 GLU HG2 H 2.26 0.02 2 862 79 79 GLU HG3 H 2.26 0.02 2 863 79 79 GLU C C 176.1 0.2 1 864 79 79 GLU CA C 56.5 0.2 1 865 79 79 GLU CB C 30.2 0.2 1 866 79 79 GLU CG C 36.2 0.2 1 867 79 79 GLU N N 121.9 0.2 1 868 80 80 ASN H H 8.51 0.02 1 869 80 80 ASN HA H 4.69 0.02 1 870 80 80 ASN HB2 H 2.76 0.02 2 871 80 80 ASN HB3 H 2.85 0.02 2 872 80 80 ASN HD21 H 7.64 0.02 1 873 80 80 ASN HD22 H 6.95 0.02 1 874 80 80 ASN C C 175.4 0.2 1 875 80 80 ASN CA C 53.3 0.2 1 876 80 80 ASN CB C 38.5 0.2 1 877 80 80 ASN N N 120.0 0.2 1 878 80 80 ASN ND2 N 113.2 0.2 1 879 81 81 ARG H H 8.40 0.02 1 880 81 81 ARG HA H 4.25 0.02 1 881 81 81 ARG HB2 H 1.62 0.02 2 882 81 81 ARG HB3 H 1.62 0.02 2 883 81 81 ARG HG2 H 1.32 0.02 2 884 81 81 ARG HG3 H 1.38 0.02 2 885 81 81 ARG HD2 H 3.10 0.02 2 886 81 81 ARG HD3 H 3.10 0.02 2 887 81 81 ARG C C 175.6 0.2 1 888 81 81 ARG CA C 56.5 0.2 1 889 81 81 ARG CB C 30.8 0.2 1 890 81 81 ARG CG C 26.8 0.2 1 891 81 81 ARG CD C 43.3 0.2 1 892 81 81 ARG N N 121.9 0.2 1 893 82 82 GLU H H 8.41 0.02 1 894 82 82 GLU HA H 4.24 0.02 1 895 82 82 GLU HB2 H 2.04 0.02 2 896 82 82 GLU HB3 H 2.04 0.02 2 897 82 82 GLU HG2 H 2.28 0.02 2 898 82 82 GLU HG3 H 2.28 0.02 2 899 82 82 GLU C C 176.4 0.2 1 900 82 82 GLU CA C 56.7 0.2 1 901 82 82 GLU CB C 29.9 0.2 1 902 82 82 GLU CG C 36.2 0.2 1 903 82 82 GLU N N 120.9 0.2 1 904 83 83 LEU H H 8.12 0.02 1 905 83 83 LEU HA H 4.31 0.02 1 906 83 83 LEU HB2 H 1.61 0.02 2 907 83 83 LEU HB3 H 1.61 0.02 2 908 83 83 LEU HD1 H 0.91 0.02 1 909 83 83 LEU HD2 H 0.86 0.02 1 910 83 83 LEU C C 177.1 0.2 1 911 83 83 LEU CA C 55.2 0.2 1 912 83 83 LEU CB C 42.1 0.2 1 913 83 83 LEU CG C 27.2 0.2 1 914 83 83 LEU CD1 C 24.8 0.02 1 915 83 83 LEU CD2 C 23.5 0.02 1 916 83 83 LEU N N 122.8 0.2 1 917 84 84 ARG H H 8.26 0.02 1 918 84 84 ARG HA H 4.34 0.02 1 919 84 84 ARG HB2 H 1.81 0.02 2 920 84 84 ARG HB3 H 1.81 0.02 2 921 84 84 ARG C C 176.0 0.2 1 922 84 84 ARG CA C 55.9 0.2 1 923 84 84 ARG CB C 30.6 0.2 1 924 84 84 ARG CG C 27.0 0.2 1 925 84 84 ARG CD C 43.2 0.2 1 926 84 84 ARG N N 121.8 0.2 1 927 85 85 ARG H H 8.39 0.02 1 928 85 85 ARG HA H 4.39 0.02 1 929 85 85 ARG HB2 H 1.84 0.02 2 930 85 85 ARG HB3 H 1.84 0.02 2 931 85 85 ARG C C 176.1 0.2 1 932 85 85 ARG CA C 56.0 0.2 1 933 85 85 ARG CB C 31.0 0.2 1 934 85 85 ARG CG C 27.0 0.2 1 935 85 85 ARG CD C 43.3 0.2 1 936 85 85 ARG N N 122.8 0.2 1 937 86 86 SER H H 8.43 0.02 1 938 86 86 SER HA H 4.47 0.02 1 939 86 86 SER HB2 H 3.87 0.02 2 940 86 86 SER HB3 H 3.87 0.02 2 941 86 86 SER C C 173.3 0.2 1 942 86 86 SER CA C 58.2 0.2 1 943 86 86 SER CB C 64.0 0.2 1 944 86 86 SER N N 117.5 0.2 1 945 87 87 ASN H H 8.12 0.02 1 946 87 87 ASN HA H 4.47 0.02 1 947 87 87 ASN HB2 H 2.70 0.02 2 948 87 87 ASN HB3 H 2.77 0.02 2 949 87 87 ASN HD21 H 7.52 0.02 2 950 87 87 ASN HD22 H 6.82 0.02 2 951 87 87 ASN CA C 54.8 0.2 1 952 87 87 ASN CB C 40.1 0.2 1 953 87 87 ASN N N 125.9 0.2 1 954 87 87 ASN ND2 N 112.8 0.2 1 955 88 88 ASP HA H 4.64 0.02 1 956 88 88 ASP HB2 H 2.64 0.02 2 957 88 88 ASP HB3 H 2.64 0.02 2 958 88 88 ASP C C 175.7 0.2 1 959 88 88 ASP CA C 54.5 0.2 1 960 88 88 ASP CB C 41.1 0.2 1 961 89 89 ILE H H 8.00 0.02 1 962 89 89 ILE HA H 4.16 0.02 1 963 89 89 ILE HB H 1.88 0.02 1 964 89 89 ILE HG12 H 1.18 0.02 2 965 89 89 ILE HG13 H 1.46 0.02 2 966 89 89 ILE HG2 H 0.90 0.02 1 967 89 89 ILE HD1 H 0.86 0.02 1 968 89 89 ILE C C 175.2 0.2 1 969 89 89 ILE CA C 61.1 0.2 1 970 89 89 ILE CB C 38.5 0.2 1 971 89 89 ILE CG1 C 27.2 0.2 1 972 89 89 ILE CG2 C 17.6 0.2 1 973 89 89 ILE CD1 C 13.0 0.2 1 974 89 89 ILE N N 120.4 0.2 1 975 90 90 LEU H H 7.88 0.02 1 976 90 90 LEU HA H 4.19 0.02 1 977 90 90 LEU HB2 H 1.57 0.02 2 978 90 90 LEU HB3 H 1.57 0.02 2 979 90 90 LEU HD1 H 0.91 0.02 1 980 90 90 LEU HD2 H 0.86 0.02 1 981 90 90 LEU CA C 56.7 0.2 1 982 90 90 LEU CB C 43.3 0.2 1 983 90 90 LEU CG C 27.4 0.2 1 984 90 90 LEU CD1 C 25.2 0.02 1 985 90 90 LEU CD2 C 23.5 0.02 1 986 90 90 LEU N N 131.9 0.2 1 987 93 93 ALA HA H 4.37 0.02 1 988 93 93 ALA HB H 1.41 0.02 1 989 93 93 ALA C C 176.6 0.2 1 990 93 93 ALA CA C 52.3 0.2 1 991 93 93 ALA CB C 19.2 0.2 1 992 94 94 SER H H 7.91 0.02 1 993 94 94 SER HA H 4.25 0.02 1 994 94 94 SER HB2 H 3.84 0.02 2 995 94 94 SER HB3 H 3.84 0.02 2 996 94 94 SER CA C 59.9 0.2 1 997 94 94 SER CB C 64.7 0.2 1 998 94 94 SER N N 120.9 0.2 1 stop_ save_ save_15N_noesy_spectral_peak_list _Saveframe_category spectral_peak_list _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N HN 2 H H 3 H HN stop_ _Sample_label $CN_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 121.583 1.969 8.460 1383418 115.388 1.262 7.361 1341689 115.468 2.623 7.367 538288 119.264 2.687 8.015 725752 121.022 7.678 8.395 887001 121.070 8.046 8.394 1528780 108.625 7.599 8.363 635254 108.609 8.741 8.365 578795 124.576 8.038 8.330 902175 119.230 4.408 8.102 521881 119.165 8.527 8.083 735558 120.789 2.100 8.063 374533 121.300 7.669 8.019 646817 120.932 4.799 8.580 2667878 122.081 1.774 8.342 1681536 120.091 4.797 8.526 9223131 120.902 2.924 8.407 2082594 121.865 1.763 8.260 572673 125.894 4.795 8.112 4812575 115.719 7.751 8.069 -485675 120.628 1.254 7.047 819535 113.621 8.260 7.163 405019 113.775 1.675 7.171 363007 120.509 7.433 7.736 598129 119.300 6.922 8.003 715460 117.396 0.834 8.209 572256 121.355 0.848 8.812 547053 119.175 6.871 8.006 673536 122.344 0.769 8.491 515011 111.545 1.277 8.560 681479 113.341 0.945 7.214 625602 121.091 2.713 8.402 4489160 121.744 1.817 7.990 1029966 121.210 0.886 8.039 652610 120.010 1.863 8.514 445955 111.535 3.643 8.559 425558 116.041 7.745 8.691 328091 124.133 1.869 8.489 2888100 119.897 4.329 8.542 467966 119.897 4.765 8.542 1925777 119.897 2.868 8.544 456256 113.093 2.783 7.637 780289 113.142 7.643 6.956 21592496 113.126 6.946 7.639 29869776 114.903 4.260 8.133 746418 114.864 8.138 8.137 10634744 123.551 1.608 8.163 1995066 123.582 4.282 8.165 3460059 121.550 4.270 8.462 2589962 121.583 1.777 8.461 423563 121.583 1.860 8.461 577729 121.443 2.772 8.518 815876 121.487 7.503 8.516 765168 121.513 4.617 8.517 1943125 121.450 4.033 8.518 3564992 121.496 4.385 8.517 1432358 121.547 2.251 8.516 1720942 121.443 1.158 8.515 1598161 116.674 4.396 8.610 1424845 116.660 2.043 8.606 3097249 116.638 7.514 8.607 2767515 116.739 3.922 8.605 2374034 116.640 1.911 8.608 3576413 116.664 2.302 8.607 1702411 116.624 3.990 8.602 2929255 122.664 8.601 7.514 2624822 122.718 3.972 7.508 948979 122.700 1.922 7.507 1188049 122.659 2.054 7.515 1721679 122.675 7.514 7.513 53716088 122.695 3.605 7.513 2581128 122.698 2.242 7.514 6325394 122.688 1.169 7.512 4305480 122.684 7.786 7.514 3798596 122.644 8.057 7.506 469505 118.671 3.925 7.783 935801 118.751 7.513 7.791 3973634 118.719 3.614 7.796 681508 118.850 2.234 7.798 2239329 118.702 1.118 7.792 972599 118.759 7.789 7.793 44072380 118.783 3.429 7.791 1953186 118.786 1.188 7.793 3637892 118.840 1.844 7.790 428803 118.840 1.844 7.790 428803 118.802 10.505 7.794 1252219 118.749 8.055 7.792 2354814 118.805 2.043 7.795 757375 118.757 0.820 7.796 4587819 117.689 1.815 6.504 945868 117.696 2.171 6.508 437345 117.618 6.501 6.505 12124292 117.467 0.800 6.502 719674 116.155 3.979 8.054 1051685 116.224 3.436 8.048 534056 116.165 0.822 8.051 1651361 116.210 1.192 8.054 1957596 116.155 3.860 8.053 3462316 116.134 2.353 8.052 1610924 116.161 2.048 8.052 7544830 116.210 8.505 8.055 1010599 116.124 8.052 8.053 75207312 116.158 7.768 8.053 5799530 111.378 7.399 6.842 20123092 111.373 6.844 7.402 24470580 111.442 2.315 6.839 641436 111.301 2.452 7.402 488027 111.482 2.448 6.849 511967 111.360 2.072 7.401 400574 120.437 3.604 7.753 1160048 120.431 8.056 7.754 3324383 120.416 3.870 7.751 1112053 120.398 2.342 7.753 719064 120.398 2.448 7.753 785383 120.398 2.053 7.757 5367074 120.391 7.752 7.753 68780240 120.412 1.733 7.752 2187430 120.425 1.948 7.752 9777824 120.469 3.201 7.756 647673 120.416 8.497 7.752 4424679 120.420 3.962 7.751 3335287 122.331 3.579 8.492 644244 122.340 1.137 8.492 688249 122.331 3.440 8.495 843900 122.362 8.066 8.498 757391 122.362 7.752 8.495 4328462 122.331 3.965 8.494 1193725 122.404 1.943 8.495 4118159 122.381 3.240 8.477 537203 122.359 4.035 8.493 3181050 122.380 1.720 8.494 7904944 122.391 8.225 8.492 3189041 122.469 0.673 8.483 571370 122.419 1.023 8.493 540068 116.467 3.849 8.228 1052634 116.524 8.495 8.226 3202138 116.564 4.043 8.233 692395 116.507 1.721 8.230 3118394 116.544 8.227 8.228 61409860 116.527 3.362 8.230 2262773 116.530 1.970 8.231 5728586 116.492 0.628 8.231 1122755 116.550 1.063 8.227 5052406 116.549 7.904 8.227 3083864 118.899 3.973 7.893 1161093 118.918 3.357 7.891 587647 118.962 1.975 7.898 4765927 119.030 0.608 7.894 1015253 119.031 1.046 7.898 937268 118.980 1.921 7.899 7378386 118.962 1.549 7.898 659743 118.968 1.733 7.900 2027371 118.950 0.768 7.905 422359 119.000 8.222 7.899 5434071 118.982 3.836 7.896 3092712 117.335 3.959 8.210 469859 117.327 7.901 8.207 3237238 117.252 3.846 8.206 882039 117.259 1.894 8.209 2301574 117.259 1.942 8.210 2029271 117.203 1.725 8.213 643663 117.319 8.207 8.207 51360344 117.329 2.083 8.207 2319704 117.285 2.345 8.212 4141226 117.335 2.480 8.212 1531107 117.315 2.807 8.212 3694813 117.286 7.793 8.213 2976152 117.396 0.920 8.210 592308 117.307 4.074 8.211 3436988 119.925 8.214 7.786 4301080 119.962 0.914 7.784 5628148 119.925 8.287 7.786 3933376 119.936 0.674 7.779 960409 119.917 4.082 7.778 2232214 119.967 2.382 7.781 7682465 119.944 3.374 7.780 3223036 118.455 3.838 8.286 1412058 118.453 7.783 8.285 3262955 118.431 2.398 8.284 4036353 118.427 8.281 8.284 50635256 118.453 4.056 8.283 2178694 118.431 1.550 8.290 1645184 118.435 8.694 8.285 2085612 118.445 3.374 8.284 858827 118.470 0.850 8.283 2583150 118.422 1.865 8.284 9781772 115.961 8.281 8.691 2609781 115.913 1.542 8.690 1115649 115.936 1.864 8.691 2389820 115.970 8.689 8.691 50358772 116.002 4.238 8.696 2257988 115.961 2.350 8.689 830636 115.957 2.492 8.690 1996599 115.967 2.086 8.693 4836982 115.960 7.588 8.694 2517386 115.958 4.077 8.692 1714729 113.135 3.355 7.584 594212 113.040 4.233 7.587 1276400 113.015 2.353 7.587 695054 113.061 2.083 7.584 2124162 113.062 3.928 7.583 3288555 113.101 7.762 7.583 5980727 113.163 1.090 7.588 435428 113.190 0.692 7.584 582792 113.077 8.691 7.580 3950573 113.051 4.103 7.587 2436954 119.858 7.597 7.783 5096432 119.880 3.911 7.780 969862 119.880 2.188 7.778 4391538 119.915 7.438 7.771 1125901 119.890 2.565 7.776 3589177 119.901 1.100 7.778 2220991 119.892 4.799 7.778 5120176 119.925 8.680 7.774 2022250 110.281 4.058 7.445 518027 110.351 0.868 7.458 961947 110.349 0.839 6.932 834584 110.363 7.455 6.930 19648108 110.360 6.931 7.456 22541816 110.384 2.378 7.456 776539 110.363 2.560 7.454 1167930 108.493 7.753 8.684 1244973 108.465 4.801 8.683 4231015 108.435 2.182 8.687 894908 108.405 2.383 8.684 603524 108.536 2.570 8.686 760718 108.451 3.857 8.684 4762375 108.414 8.108 8.684 2136680 108.470 4.104 8.682 2731702 118.283 8.681 8.107 2507444 118.255 3.851 8.105 2049186 118.229 4.111 8.108 2517206 118.237 8.106 8.107 67683528 118.229 4.208 8.108 2326950 118.240 2.169 8.106 3294564 118.237 1.914 8.107 5202066 118.244 7.694 8.106 4338599 117.725 4.121 7.691 896450 117.807 4.790 7.694 1826398 117.753 8.107 7.694 3611833 117.815 4.202 7.698 1257326 117.765 1.923 7.695 897168 117.783 4.678 7.692 1722415 117.748 2.980 7.697 2985229 117.725 3.097 7.697 1397073 117.726 7.209 7.696 1229968 117.892 8.844 7.693 481402 117.495 7.702 8.855 611901 117.497 4.678 8.850 3143275 117.474 2.995 8.856 1512738 117.483 3.099 8.852 2982246 117.488 8.852 8.853 40282044 117.474 4.518 8.854 1802052 117.461 2.743 8.851 3636429 117.456 7.551 8.852 1879282 117.481 1.583 8.851 930566 108.972 2.995 7.546 1263740 108.919 3.096 7.551 2069333 109.084 7.169 7.557 583709 108.981 8.850 7.551 1560170 109.030 4.527 7.546 1348596 108.996 2.738 7.546 1066609 108.984 7.551 7.551 50774352 108.932 4.759 7.547 2598426 109.008 4.173 7.548 1265821 109.048 8.327 7.556 664961 108.995 1.584 7.550 3226148 113.255 0.874 7.971 1087213 113.208 7.973 7.220 12023652 113.200 7.215 7.971 13101216 113.069 2.078 7.971 805477 113.216 2.345 7.973 1863042 113.247 2.335 7.225 1086197 113.182 0.945 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8.360 460802 120.832 4.396 8.584 2949498 120.889 8.583 8.583 67770672 120.838 4.233 8.579 904189 120.893 1.951 8.581 1667577 120.893 1.951 8.581 1667577 120.874 2.296 8.588 724097 121.999 2.020 8.337 664579 121.989 4.228 8.338 3485277 120.075 4.229 8.518 1846859 120.148 2.818 8.520 497464 120.010 1.863 8.514 445955 122.834 4.245 8.119 1448964 122.858 8.119 8.119 44455320 122.787 1.622 8.116 1204815 121.847 1.625 8.265 637856 121.840 4.314 8.261 1608243 125.914 4.460 8.114 548685 112.884 7.525 6.821 13624682 112.874 6.817 7.525 13484791 ; save_ save_c13_noesy_aliph_spectra_peak_list _Saveframe_category spectral_peak_list _Experiment_label '3D 1H-13C NOESY aliph' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C HC 2 H H 3 H 'HC aliph' stop_ _Sample_label $CN_sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; w1 w2 w3 Data Height 38.846 1.925 1.173 201309 42.364 8.198 1.575 200528 43.219 1.577 1.839 222952 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115232 120.806 6.455 6.457 1510677 120.781 0.844 6.450 94413 ; save_