data_18469 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of apo YdbC from Lactococcus lactis, Northeast Structural Genomics Consortium (NESG) Target KR150 ; _BMRB_accession_number 18469 _BMRB_flat_file_name bmr18469.str _Entry_type original _Submission_date . _Accession_date . _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rossi Paolo . . 2 Barbieri Christopher M. . 3 Aramini James A. . 4 Bini Elisabetta . . 5 Lee Hsiau-Wei . . 6 Janjua Haleema . . 7 Ciccosanti Colleen . . 8 Wang Huang . . 9 Acton Thomas B. . 10 Xiao Rong . . 11 Everett John K. . 12 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 458 "13C chemical shifts" 338 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-04 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of apo YdbC from Lactococcus lactis, Northeast Structural Genomics Consortium (NESG) Target KR150' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rossi Paolo . . 2 Barbieri Christopher M. . 3 Aramini James A. . 4 Bini Elisabetta . . 5 Acton Thomas B. . 6 Xiao Rong . . 7 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YdbC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KR150_1 $KR150 KR150_2 $KR150 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KR150 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KR150 _Molecular_mass 9488.850 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MADKLKFEIIEELIVLSENA KGWRKELNRVSWNDAEPKYD IRTWSPDHEKMGKGITLSEE EFGVLLKELGNKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 LYS 5 LEU 6 LYS 7 PHE 8 GLU 9 ILE 10 ILE 11 GLU 12 GLU 13 LEU 14 ILE 15 VAL 16 LEU 17 SER 18 GLU 19 ASN 20 ALA 21 LYS 22 GLY 23 TRP 24 ARG 25 LYS 26 GLU 27 LEU 28 ASN 29 ARG 30 VAL 31 SER 32 TRP 33 ASN 34 ASP 35 ALA 36 GLU 37 PRO 38 LYS 39 TYR 40 ASP 41 ILE 42 ARG 43 THR 44 TRP 45 SER 46 PRO 47 ASP 48 HIS 49 GLU 50 LYS 51 MET 52 GLY 53 LYS 54 GLY 55 ILE 56 THR 57 LEU 58 SER 59 GLU 60 GLU 61 GLU 62 PHE 63 GLY 64 VAL 65 LEU 66 LEU 67 LYS 68 GLU 69 LEU 70 GLY 71 ASN 72 LYS 73 LEU 74 GLU 75 HIS 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2012-06-09 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 2LTD "Solution Nmr Structure Of Apo Ydbc From Lactococcus Lactis, Northeast Structural Genomics Consortium (Nesg) Target Kr150" 100.00 80 100.00 100.00 9.27e-50 DBJ BAL50274 "hypothetical protein lilo_0272 [Lactococcus lactis subsp. lactis IO-1]" 90.00 72 98.61 100.00 2.25e-43 EMBL CAL96933 "conserved hypothetical protein [Lactococcus lactis subsp. cremoris MG1363]" 90.00 72 100.00 100.00 1.42e-43 GB AAK04411 "hypothetical protein L114363 [Lactococcus lactis subsp. lactis Il1403]" 90.00 72 100.00 100.00 1.42e-43 GB ABJ71956 "hypothetical protein LACR_0349 [Lactococcus lactis subsp. cremoris SK11]" 90.00 72 100.00 100.00 1.42e-43 GB ADA64134 "Hypothetical protein LLKF_0364 [Lactococcus lactis subsp. lactis KF147]" 90.00 72 98.61 100.00 5.55e-43 GB ADJ59348 "hypothetical protein LLNZ_01720 [Lactococcus lactis subsp. cremoris NZ9000]" 90.00 72 100.00 100.00 1.42e-43 GB ADZ62963 "conserved hypothetical protein [Lactococcus lactis subsp. lactis CV56]" 90.00 72 100.00 100.00 1.42e-43 REF NP_266469 "hypothetical protein L114363 [Lactococcus lactis subsp. lactis Il1403]" 90.00 72 100.00 100.00 1.42e-43 REF YP_001031681 "unnamed protein product [Lactococcus lactis subsp. cremoris MG1363]" 90.00 72 100.00 100.00 1.42e-43 REF YP_003352836 "hypothetical protein LLKF_0364 [Lactococcus lactis subsp. lactis KF147]" 90.00 72 98.61 100.00 5.55e-43 REF YP_005867697 "ydbC gene product [Lactococcus lactis subsp. lactis CV56]" 90.00 72 100.00 100.00 1.42e-43 REF YP_005874961 "unnamed protein product [Lactococcus lactis subsp. cremoris A76]" 90.00 72 100.00 100.00 1.42e-43 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 $KR150 'Lactococcus lactis' 1358 Bacteria . Lactococcus lactis LL0313 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 $KR150 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET21_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.1 mM KR150.020, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KR150 1.1 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' NaCL 100 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 50 uM 'natural abundance' TRIS-HCl 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.697 mM KR150.020, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KR150 0.697 mM '[U-5% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' NaCL 100 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 50 uM 'natural abundance' TRIS-HCl 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.2 mM 1:1 natural abundance:[U-15N,13C] PST ID KR150.019:KR150.020, 90% H2O/10% D2O for X-filtered' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KR150 1.2 mM 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' NaCL 100 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 50 uM 'natural abundance' TRIS-HCl 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PALES _Saveframe_category software _Name PALES _Version . loop_ _Vendor _Address _Electronic_address 'PALES (Zweckstetter, Bax)' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D-X-filt-13C-editedNOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-X-filt-13C-editedNOESY _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_1H-15N_Hetnoe_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N Hetnoe' _Sample_label $sample_3 save_ save_1D_T1_17 _Saveframe_category NMR_applied_experiment _Experiment_name '1D T1' _Sample_label $sample_1 save_ save_1D_T2(cpmg)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '1D T2(cpmg)' _Sample_label $sample_1 save_ save_j-mod_HSQC_(rdc)_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'j-mod HSQC (rdc)' _Sample_label $sample_3 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KR150_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.072 0.02 1 2 2 2 ALA HB H 1.511 0.02 1 3 2 2 ALA CA C 51.843 0.2 1 4 2 2 ALA CB C 19.524 0.2 1 5 3 3 ASP HA H 4.632 0.02 1 6 3 3 ASP HB2 H 2.693 0.02 2 7 3 3 ASP HB3 H 2.546 0.02 2 8 3 3 ASP C C 175.822 0.2 1 9 3 3 ASP CA C 54.462 0.2 1 10 3 3 ASP CB C 41.390 0.2 1 11 4 4 LYS H H 8.400 0.02 1 12 4 4 LYS HA H 4.341 0.02 1 13 4 4 LYS HB2 H 1.837 0.02 2 14 4 4 LYS HB3 H 1.769 0.02 2 15 4 4 LYS HG2 H 1.448 0.02 2 16 4 4 LYS HG3 H 1.448 0.02 2 17 4 4 LYS HD2 H 1.695 0.02 2 18 4 4 LYS HD3 H 1.695 0.02 2 19 4 4 LYS HE2 H 3.010 0.02 2 20 4 4 LYS HE3 H 3.010 0.02 2 21 4 4 LYS C C 175.897 0.2 1 22 4 4 LYS CA C 56.252 0.2 1 23 4 4 LYS CB C 33.221 0.2 1 24 4 4 LYS CG C 24.704 0.2 1 25 4 4 LYS CD C 29.174 0.2 1 26 4 4 LYS CE C 42.316 0.2 1 27 4 4 LYS N N 121.976 0.2 1 28 5 5 LEU H H 8.445 0.02 1 29 5 5 LEU HA H 4.576 0.02 1 30 5 5 LEU HB2 H 1.800 0.02 2 31 5 5 LEU HB3 H 1.761 0.02 2 32 5 5 LEU HG H 1.759 0.02 1 33 5 5 LEU HD1 H 1.012 0.02 1 34 5 5 LEU HD2 H 0.944 0.02 1 35 5 5 LEU C C 175.941 0.2 1 36 5 5 LEU CA C 55.267 0.2 1 37 5 5 LEU CB C 43.109 0.2 1 38 5 5 LEU CG C 27.361 0.2 1 39 5 5 LEU CD1 C 24.924 0.2 1 40 5 5 LEU CD2 C 24.683 0.2 1 41 5 5 LEU N N 125.323 0.2 1 42 6 6 LYS H H 8.499 0.02 1 43 6 6 LYS HA H 4.529 0.02 1 44 6 6 LYS HB2 H 1.845 0.02 2 45 6 6 LYS HB3 H 1.780 0.02 2 46 6 6 LYS HG2 H 1.366 0.02 2 47 6 6 LYS HG3 H 1.366 0.02 2 48 6 6 LYS HD2 H 1.595 0.02 2 49 6 6 LYS HD3 H 1.595 0.02 2 50 6 6 LYS HE2 H 2.875 0.02 2 51 6 6 LYS HE3 H 2.875 0.02 2 52 6 6 LYS C C 174.771 0.2 1 53 6 6 LYS CA C 55.842 0.2 1 54 6 6 LYS CB C 34.474 0.2 1 55 6 6 LYS CG C 24.713 0.2 1 56 6 6 LYS CD C 29.296 0.2 1 57 6 6 LYS CE C 42.171 0.2 1 58 6 6 LYS N N 125.429 0.2 1 59 7 7 PHE H H 7.867 0.02 1 60 7 7 PHE HA H 5.359 0.02 1 61 7 7 PHE HB2 H 1.694 0.02 2 62 7 7 PHE HB3 H 2.628 0.02 2 63 7 7 PHE HD1 H 6.710 0.02 3 64 7 7 PHE HD2 H 6.710 0.02 3 65 7 7 PHE HE1 H 7.327 0.02 3 66 7 7 PHE HE2 H 7.327 0.02 3 67 7 7 PHE HZ H 7.617 0.02 1 68 7 7 PHE C C 173.561 0.2 1 69 7 7 PHE CA C 55.601 0.2 1 70 7 7 PHE CB C 41.880 0.2 1 71 7 7 PHE CD1 C 131.686 0.2 3 72 7 7 PHE CD2 C 131.686 0.2 3 73 7 7 PHE CE1 C 131.788 0.2 3 74 7 7 PHE CE2 C 131.788 0.2 3 75 7 7 PHE CZ C 130.487 0.2 1 76 7 7 PHE N N 120.590 0.2 1 77 8 8 GLU H H 8.142 0.02 1 78 8 8 GLU HA H 4.183 0.02 1 79 8 8 GLU HB2 H 1.687 0.02 2 80 8 8 GLU HB3 H 1.672 0.02 2 81 8 8 GLU HG2 H 2.019 0.02 2 82 8 8 GLU HG3 H 1.793 0.02 2 83 8 8 GLU C C 175.003 0.2 1 84 8 8 GLU CA C 55.083 0.2 1 85 8 8 GLU CB C 33.572 0.2 1 86 8 8 GLU CG C 35.771 0.2 1 87 8 8 GLU N N 118.936 0.2 1 88 9 9 ILE H H 9.220 0.02 1 89 9 9 ILE HA H 3.701 0.02 1 90 9 9 ILE HB H 1.519 0.02 1 91 9 9 ILE HG12 H 1.074 0.02 2 92 9 9 ILE HG13 H 0.398 0.02 2 93 9 9 ILE HG2 H 0.246 0.02 1 94 9 9 ILE HD1 H -0.461 0.02 1 95 9 9 ILE C C 174.878 0.2 1 96 9 9 ILE CA C 62.325 0.2 1 97 9 9 ILE CB C 35.932 0.2 1 98 9 9 ILE CG1 C 27.861 0.2 1 99 9 9 ILE CG2 C 17.180 0.2 1 100 9 9 ILE CD1 C 11.636 0.2 1 101 9 9 ILE N N 127.827 0.2 1 102 10 10 ILE H H 8.357 0.02 1 103 10 10 ILE HA H 3.876 0.02 1 104 10 10 ILE HB H 1.435 0.02 1 105 10 10 ILE HG12 H 1.296 0.02 2 106 10 10 ILE HG13 H 1.066 0.02 2 107 10 10 ILE HG2 H 0.761 0.02 1 108 10 10 ILE HD1 H 0.546 0.02 1 109 10 10 ILE C C 176.158 0.2 1 110 10 10 ILE CA C 60.263 0.2 1 111 10 10 ILE CB C 37.333 0.2 1 112 10 10 ILE CG1 C 27.326 0.2 1 113 10 10 ILE CG2 C 17.082 0.2 1 114 10 10 ILE CD1 C 9.677 0.2 1 115 10 10 ILE N N 130.913 0.2 1 116 11 11 GLU H H 7.523 0.02 1 117 11 11 GLU HA H 4.315 0.02 1 118 11 11 GLU HB2 H 1.772 0.02 2 119 11 11 GLU HB3 H 1.639 0.02 2 120 11 11 GLU HG2 H 2.206 0.02 2 121 11 11 GLU HG3 H 1.969 0.02 2 122 11 11 GLU C C 174.194 0.2 1 123 11 11 GLU CA C 55.752 0.2 1 124 11 11 GLU CB C 34.334 0.2 1 125 11 11 GLU CG C 36.056 0.2 1 126 11 11 GLU N N 117.680 0.2 1 127 12 12 GLU H H 8.792 0.02 1 128 12 12 GLU HA H 5.173 0.02 1 129 12 12 GLU HB2 H 1.904 0.02 2 130 12 12 GLU HB3 H 1.716 0.02 2 131 12 12 GLU HG2 H 1.813 0.02 2 132 12 12 GLU HG3 H 1.699 0.02 2 133 12 12 GLU C C 176.752 0.2 1 134 12 12 GLU CA C 54.887 0.2 1 135 12 12 GLU CB C 30.311 0.2 1 136 12 12 GLU CG C 36.320 0.2 1 137 12 12 GLU N N 128.850 0.2 1 138 13 13 LEU H H 8.059 0.02 1 139 13 13 LEU HA H 4.823 0.02 1 140 13 13 LEU HB2 H 1.955 0.02 2 141 13 13 LEU HB3 H 1.320 0.02 2 142 13 13 LEU HG H 1.475 0.02 1 143 13 13 LEU HD1 H 0.759 0.02 1 144 13 13 LEU HD2 H 0.786 0.02 1 145 13 13 LEU C C 176.060 0.2 1 146 13 13 LEU CA C 57.385 0.2 1 147 13 13 LEU CB C 42.317 0.2 1 148 13 13 LEU CG C 28.155 0.2 1 149 13 13 LEU CD1 C 25.683 0.2 1 150 13 13 LEU CD2 C 24.317 0.2 1 151 13 13 LEU N N 122.697 0.2 1 152 14 14 ILE H H 8.351 0.02 1 153 14 14 ILE HA H 4.539 0.02 1 154 14 14 ILE HB H 1.614 0.02 1 155 14 14 ILE HG12 H 1.458 0.02 2 156 14 14 ILE HG13 H 1.052 0.02 2 157 14 14 ILE HG2 H 0.773 0.02 1 158 14 14 ILE HD1 H 0.819 0.02 1 159 14 14 ILE C C 174.870 0.2 1 160 14 14 ILE CA C 60.437 0.2 1 161 14 14 ILE CB C 44.198 0.2 1 162 14 14 ILE CG1 C 27.433 0.2 1 163 14 14 ILE CG2 C 18.516 0.2 1 164 14 14 ILE CD1 C 15.178 0.2 1 165 14 14 ILE N N 114.975 0.2 1 166 15 15 VAL H H 8.858 0.02 1 167 15 15 VAL HA H 4.167 0.02 1 168 15 15 VAL HB H 2.050 0.02 1 169 15 15 VAL HG1 H 0.916 0.02 1 170 15 15 VAL HG2 H 0.970 0.02 1 171 15 15 VAL C C 175.157 0.2 1 172 15 15 VAL CA C 63.115 0.2 1 173 15 15 VAL CB C 32.089 0.2 1 174 15 15 VAL CG1 C 21.783 0.2 1 175 15 15 VAL CG2 C 21.509 0.2 1 176 15 15 VAL N N 129.091 0.2 1 177 16 16 LEU H H 9.508 0.02 1 178 16 16 LEU HA H 4.275 0.02 1 179 16 16 LEU HB2 H 1.683 0.02 2 180 16 16 LEU HB3 H 1.409 0.02 2 181 16 16 LEU HG H 1.617 0.02 1 182 16 16 LEU HD1 H 0.747 0.02 1 183 16 16 LEU HD2 H 0.810 0.02 1 184 16 16 LEU C C 176.017 0.2 1 185 16 16 LEU CA C 57.058 0.2 1 186 16 16 LEU CB C 42.202 0.2 1 187 16 16 LEU CG C 27.908 0.2 1 188 16 16 LEU CD1 C 26.456 0.2 1 189 16 16 LEU CD2 C 24.193 0.2 1 190 16 16 LEU N N 127.635 0.2 1 191 17 17 SER H H 7.649 0.02 1 192 17 17 SER HA H 4.510 0.02 1 193 17 17 SER HB2 H 4.374 0.02 2 194 17 17 SER HB3 H 3.825 0.02 2 195 17 17 SER C C 172.289 0.2 1 196 17 17 SER CA C 57.727 0.2 1 197 17 17 SER CB C 64.076 0.2 1 198 17 17 SER N N 106.962 0.2 1 199 18 18 GLU H H 8.449 0.02 1 200 18 18 GLU HA H 5.099 0.02 1 201 18 18 GLU HB2 H 1.943 0.02 2 202 18 18 GLU HB3 H 1.898 0.02 2 203 18 18 GLU HG2 H 2.385 0.02 2 204 18 18 GLU HG3 H 1.991 0.02 2 205 18 18 GLU C C 175.446 0.2 1 206 18 18 GLU CA C 55.360 0.2 1 207 18 18 GLU CB C 33.356 0.2 1 208 18 18 GLU CG C 36.523 0.2 1 209 18 18 GLU N N 119.219 0.2 1 210 19 19 ASN H H 8.744 0.02 1 211 19 19 ASN HA H 5.051 0.02 1 212 19 19 ASN HB2 H 3.522 0.02 2 213 19 19 ASN HB3 H 2.986 0.02 2 214 19 19 ASN HD21 H 7.574 0.02 1 215 19 19 ASN HD22 H 6.721 0.02 1 216 19 19 ASN C C 177.146 0.2 1 217 19 19 ASN CA C 50.842 0.2 1 218 19 19 ASN CB C 39.349 0.2 1 219 19 19 ASN N N 123.939 0.2 1 220 19 19 ASN ND2 N 110.696 0.2 1 221 20 20 ALA H H 8.445 0.02 1 222 20 20 ALA HA H 4.217 0.02 1 223 20 20 ALA HB H 1.480 0.02 1 224 20 20 ALA C C 178.853 0.2 1 225 20 20 ALA CA C 54.726 0.2 1 226 20 20 ALA CB C 18.601 0.2 1 227 20 20 ALA N N 120.722 0.2 1 228 21 21 LYS H H 7.675 0.02 1 229 21 21 LYS HA H 4.457 0.02 1 230 21 21 LYS HB2 H 1.771 0.02 2 231 21 21 LYS HB3 H 2.092 0.02 2 232 21 21 LYS HG2 H 1.391 0.02 2 233 21 21 LYS HG3 H 1.391 0.02 2 234 21 21 LYS HD2 H 1.529 0.02 2 235 21 21 LYS HD3 H 1.496 0.02 2 236 21 21 LYS HE2 H 2.827 0.02 2 237 21 21 LYS HE3 H 2.827 0.02 2 238 21 21 LYS C C 176.649 0.2 1 239 21 21 LYS CA C 55.568 0.2 1 240 21 21 LYS CB C 32.520 0.2 1 241 21 21 LYS CG C 25.115 0.2 1 242 21 21 LYS CD C 28.808 0.2 1 243 21 21 LYS CE C 42.013 0.2 1 244 21 21 LYS N N 115.557 0.2 1 245 22 22 GLY H H 8.272 0.02 1 246 22 22 GLY HA2 H 4.312 0.02 2 247 22 22 GLY HA3 H 3.837 0.02 2 248 22 22 GLY C C 174.853 0.2 1 249 22 22 GLY CA C 45.343 0.2 1 250 22 22 GLY N N 107.607 0.2 1 251 23 23 TRP H H 8.051 0.02 1 252 23 23 TRP HA H 4.815 0.02 1 253 23 23 TRP HB2 H 2.985 0.02 2 254 23 23 TRP HB3 H 2.932 0.02 2 255 23 23 TRP HD1 H 7.182 0.02 1 256 23 23 TRP HE1 H 10.432 0.02 1 257 23 23 TRP HE3 H 7.163 0.02 1 258 23 23 TRP HZ2 H 7.418 0.02 1 259 23 23 TRP HZ3 H 6.575 0.02 1 260 23 23 TRP HH2 H 6.959 0.02 1 261 23 23 TRP C C 176.617 0.2 1 262 23 23 TRP CA C 58.264 0.2 1 263 23 23 TRP CB C 28.107 0.2 1 264 23 23 TRP CD1 C 125.101 0.2 1 265 23 23 TRP CE3 C 120.968 0.2 1 266 23 23 TRP CZ2 C 114.440 0.2 1 267 23 23 TRP CZ3 C 120.876 0.2 1 268 23 23 TRP CH2 C 124.799 0.2 1 269 23 23 TRP N N 121.080 0.2 1 270 23 23 TRP NE1 N 129.658 0.2 1 271 24 24 ARG H H 9.003 0.02 1 272 24 24 ARG HA H 5.452 0.02 1 273 24 24 ARG HB2 H 2.211 0.02 2 274 24 24 ARG HB3 H 1.924 0.02 2 275 24 24 ARG HG2 H 1.854 0.02 2 276 24 24 ARG HG3 H 1.503 0.02 2 277 24 24 ARG HD2 H 3.204 0.02 2 278 24 24 ARG HD3 H 3.182 0.02 2 279 24 24 ARG HE H 7.571 0.02 1 280 24 24 ARG C C 175.730 0.2 1 281 24 24 ARG CA C 54.893 0.2 1 282 24 24 ARG CB C 34.126 0.2 1 283 24 24 ARG CG C 27.329 0.2 1 284 24 24 ARG CD C 43.960 0.2 1 285 24 24 ARG N N 121.039 0.2 1 286 24 24 ARG NE N 84.477 0.2 1 287 25 25 LYS H H 8.476 0.02 1 288 25 25 LYS HA H 5.047 0.02 1 289 25 25 LYS HB2 H 1.798 0.02 2 290 25 25 LYS C C 175.670 0.2 1 291 25 25 LYS CA C 56.148 0.2 1 292 25 25 LYS CB C 32.214 0.2 1 293 25 25 LYS N N 125.758 0.2 1 294 26 26 GLU H H 9.159 0.02 1 295 26 26 GLU HA H 5.234 0.02 1 296 26 26 GLU HB2 H 2.267 0.02 2 297 26 26 GLU HB3 H 2.069 0.02 2 298 26 26 GLU HG2 H 2.557 0.02 2 299 26 26 GLU HG3 H 2.283 0.02 2 300 26 26 GLU C C 174.941 0.2 1 301 26 26 GLU CA C 55.201 0.2 1 302 26 26 GLU CB C 34.930 0.2 1 303 26 26 GLU CG C 36.288 0.2 1 304 26 26 GLU N N 125.966 0.2 1 305 27 27 LEU H H 8.922 0.02 1 306 27 27 LEU HA H 5.738 0.02 1 307 27 27 LEU HB2 H 1.966 0.02 2 308 27 27 LEU HB3 H 1.197 0.02 2 309 27 27 LEU HG H 1.659 0.02 1 310 27 27 LEU HD1 H 1.028 0.02 1 311 27 27 LEU HD2 H 0.939 0.02 1 312 27 27 LEU C C 173.911 0.2 1 313 27 27 LEU CA C 53.790 0.2 1 314 27 27 LEU CB C 44.025 0.2 1 315 27 27 LEU CG C 28.375 0.2 1 316 27 27 LEU CD1 C 23.775 0.2 1 317 27 27 LEU CD2 C 26.686 0.2 1 318 27 27 LEU N N 122.113 0.2 1 319 28 28 ASN H H 9.232 0.02 1 320 28 28 ASN HA H 5.411 0.02 1 321 28 28 ASN HB2 H 2.613 0.02 2 322 28 28 ASN HB3 H 2.528 0.02 2 323 28 28 ASN HD21 H 8.427 0.02 1 324 28 28 ASN HD22 H 6.172 0.02 1 325 28 28 ASN C C 174.387 0.2 1 326 28 28 ASN CA C 52.077 0.2 1 327 28 28 ASN CB C 44.382 0.2 1 328 28 28 ASN N N 124.174 0.2 1 329 28 28 ASN ND2 N 113.761 0.2 1 330 29 29 ARG H H 9.109 0.02 1 331 29 29 ARG HA H 5.013 0.02 1 332 29 29 ARG HB2 H 1.369 0.02 2 333 29 29 ARG HB3 H 1.172 0.02 2 334 29 29 ARG HG2 H 1.084 0.02 2 335 29 29 ARG HG3 H 0.529 0.02 2 336 29 29 ARG HD2 H 2.890 0.02 2 337 29 29 ARG HD3 H 2.695 0.02 2 338 29 29 ARG HE H 7.179 0.02 1 339 29 29 ARG C C 175.791 0.2 1 340 29 29 ARG CA C 55.979 0.2 1 341 29 29 ARG CB C 31.570 0.2 1 342 29 29 ARG CG C 28.268 0.2 1 343 29 29 ARG CD C 42.720 0.2 1 344 29 29 ARG N N 118.453 0.2 1 345 29 29 ARG NE N 82.682 0.2 1 346 30 30 VAL H H 9.041 0.02 1 347 30 30 VAL HA H 4.485 0.02 1 348 30 30 VAL HB H 1.613 0.02 1 349 30 30 VAL HG1 H -0.220 0.02 1 350 30 30 VAL HG2 H 0.848 0.02 1 351 30 30 VAL C C 174.868 0.2 1 352 30 30 VAL CA C 61.036 0.2 1 353 30 30 VAL CB C 37.638 0.2 1 354 30 30 VAL CG1 C 19.798 0.2 1 355 30 30 VAL CG2 C 23.211 0.2 1 356 30 30 VAL N N 124.109 0.2 1 357 31 31 SER H H 8.727 0.02 1 358 31 31 SER HA H 4.565 0.02 1 359 31 31 SER HB2 H 3.570 0.02 2 360 31 31 SER HB3 H 3.570 0.02 2 361 31 31 SER C C 174.296 0.2 1 362 31 31 SER CA C 56.611 0.2 1 363 31 31 SER CB C 64.061 0.2 1 364 31 31 SER N N 121.494 0.2 1 365 32 32 TRP H H 9.061 0.02 1 366 32 32 TRP HA H 5.044 0.02 1 367 32 32 TRP HB2 H 3.177 0.02 2 368 32 32 TRP HB3 H 3.085 0.02 2 369 32 32 TRP HD1 H 7.043 0.02 1 370 32 32 TRP HE1 H 9.951 0.02 1 371 32 32 TRP HE3 H 7.640 0.02 1 372 32 32 TRP HZ2 H 7.382 0.02 1 373 32 32 TRP HZ3 H 6.789 0.02 1 374 32 32 TRP HH2 H 6.673 0.02 1 375 32 32 TRP C C 176.970 0.2 1 376 32 32 TRP CA C 56.055 0.2 1 377 32 32 TRP CB C 29.871 0.2 1 378 32 32 TRP CD1 C 126.575 0.2 1 379 32 32 TRP CE3 C 120.952 0.2 1 380 32 32 TRP CZ2 C 114.521 0.2 1 381 32 32 TRP CZ3 C 121.798 0.2 1 382 32 32 TRP CH2 C 123.780 0.2 1 383 32 32 TRP N N 132.298 0.2 1 384 32 32 TRP NE1 N 128.798 0.2 1 385 33 33 ASN H H 9.732 0.02 1 386 33 33 ASN HA H 4.210 0.02 1 387 33 33 ASN HB2 H 3.153 0.02 2 388 33 33 ASN HB3 H 2.754 0.02 2 389 33 33 ASN HD21 H 7.723 0.02 1 390 33 33 ASN HD22 H 6.953 0.02 1 391 33 33 ASN C C 173.904 0.2 1 392 33 33 ASN CA C 55.020 0.2 1 393 33 33 ASN CB C 37.686 0.2 1 394 33 33 ASN N N 125.532 0.2 1 395 33 33 ASN ND2 N 112.822 0.2 1 396 34 34 ASP H H 9.248 0.02 1 397 34 34 ASP HA H 4.111 0.02 1 398 34 34 ASP HB2 H 2.863 0.02 2 399 34 34 ASP HB3 H 2.813 0.02 2 400 34 34 ASP C C 174.798 0.2 1 401 34 34 ASP CA C 56.168 0.2 1 402 34 34 ASP CB C 39.647 0.2 1 403 34 34 ASP N N 111.622 0.2 1 404 35 35 ALA H H 7.625 0.02 1 405 35 35 ALA HA H 4.477 0.02 1 406 35 35 ALA HB H 1.694 0.02 1 407 35 35 ALA C C 177.648 0.2 1 408 35 35 ALA CA C 51.473 0.2 1 409 35 35 ALA CB C 20.303 0.2 1 410 35 35 ALA N N 121.661 0.2 1 411 36 36 GLU H H 8.722 0.02 1 412 36 36 GLU HA H 4.398 0.02 1 413 36 36 GLU HB2 H 2.040 0.02 2 414 36 36 GLU HB3 H 2.024 0.02 2 415 36 36 GLU HG2 H 2.401 0.02 2 416 36 36 GLU HG3 H 2.400 0.02 2 417 36 36 GLU C C 174.710 0.2 1 418 36 36 GLU CA C 55.333 0.2 1 419 36 36 GLU CB C 28.438 0.2 1 420 36 36 GLU CG C 35.892 0.2 1 421 36 36 GLU N N 121.016 0.2 1 422 37 37 PRO HA H 4.193 0.02 1 423 37 37 PRO HB2 H 1.623 0.02 2 424 37 37 PRO HB3 H 1.543 0.02 2 425 37 37 PRO HG2 H 2.017 0.02 2 426 37 37 PRO HG3 H 1.814 0.02 2 427 37 37 PRO HD2 H 3.837 0.02 2 428 37 37 PRO HD3 H 3.614 0.02 2 429 37 37 PRO C C 175.769 0.2 1 430 37 37 PRO CA C 63.043 0.2 1 431 37 37 PRO CB C 32.015 0.2 1 432 37 37 PRO CG C 28.096 0.2 1 433 37 37 PRO CD C 50.581 0.2 1 434 38 38 LYS H H 8.234 0.02 1 435 38 38 LYS HA H 4.700 0.02 1 436 38 38 LYS HB2 H 1.659 0.02 2 437 38 38 LYS HB3 H 2.235 0.02 2 438 38 38 LYS HG2 H 1.780 0.02 2 439 38 38 LYS HG3 H 1.595 0.02 2 440 38 38 LYS HD2 H 1.737 0.02 2 441 38 38 LYS HD3 H 1.737 0.02 2 442 38 38 LYS HE2 H 3.047 0.02 2 443 38 38 LYS HE3 H 3.047 0.02 2 444 38 38 LYS C C 176.634 0.2 1 445 38 38 LYS CA C 54.128 0.2 1 446 38 38 LYS CB C 37.217 0.2 1 447 38 38 LYS CG C 25.443 0.2 1 448 38 38 LYS CD C 29.459 0.2 1 449 38 38 LYS CE C 42.563 0.2 1 450 38 38 LYS N N 120.863 0.2 1 451 39 39 TYR H H 8.432 0.02 1 452 39 39 TYR HA H 4.621 0.02 1 453 39 39 TYR HB2 H 2.965 0.02 2 454 39 39 TYR HB3 H 2.439 0.02 2 455 39 39 TYR HD1 H 6.439 0.02 3 456 39 39 TYR HD2 H 6.439 0.02 3 457 39 39 TYR HE1 H 6.315 0.02 3 458 39 39 TYR HE2 H 6.315 0.02 3 459 39 39 TYR C C 175.773 0.2 1 460 39 39 TYR CA C 60.058 0.2 1 461 39 39 TYR CB C 38.796 0.2 1 462 39 39 TYR CD1 C 131.789 0.2 3 463 39 39 TYR CD2 C 131.789 0.2 3 464 39 39 TYR CE1 C 117.739 0.2 3 465 39 39 TYR CE2 C 117.739 0.2 3 466 39 39 TYR N N 119.958 0.2 1 467 40 40 ASP H H 9.217 0.02 1 468 40 40 ASP HA H 5.571 0.02 1 469 40 40 ASP HB2 H 2.929 0.02 2 470 40 40 ASP HB3 H 2.449 0.02 2 471 40 40 ASP C C 175.374 0.2 1 472 40 40 ASP CA C 54.857 0.2 1 473 40 40 ASP CB C 48.444 0.2 1 474 40 40 ASP N N 126.100 0.2 1 475 41 41 ILE H H 8.898 0.02 1 476 41 41 ILE HA H 5.618 0.02 1 477 41 41 ILE HB H 1.736 0.02 1 478 41 41 ILE HG12 H 1.698 0.02 2 479 41 41 ILE HG13 H 0.952 0.02 2 480 41 41 ILE HG2 H 0.771 0.02 1 481 41 41 ILE HD1 H 0.760 0.02 1 482 41 41 ILE C C 174.115 0.2 1 483 41 41 ILE CA C 60.687 0.2 1 484 41 41 ILE CB C 39.944 0.2 1 485 41 41 ILE CG1 C 28.663 0.2 1 486 41 41 ILE CG2 C 17.936 0.2 1 487 41 41 ILE CD1 C 12.863 0.2 1 488 41 41 ILE N N 126.303 0.2 1 489 42 42 ARG H H 8.443 0.02 1 490 42 42 ARG HA H 4.773 0.02 1 491 42 42 ARG HB2 H 2.089 0.02 2 492 42 42 ARG HB3 H 1.767 0.02 2 493 42 42 ARG C C 174.065 0.2 1 494 42 42 ARG CA C 55.420 0.2 1 495 42 42 ARG CB C 32.665 0.2 1 496 42 42 ARG N N 122.554 0.2 1 497 43 43 THR H H 7.429 0.02 1 498 43 43 THR HA H 5.538 0.02 1 499 43 43 THR HB H 4.157 0.02 1 500 43 43 THR HG2 H 1.330 0.02 1 501 43 43 THR C C 173.294 0.2 1 502 43 43 THR CA C 61.091 0.2 1 503 43 43 THR CB C 69.874 0.2 1 504 43 43 THR CG2 C 23.133 0.2 1 505 43 43 THR N N 113.738 0.2 1 506 44 44 TRP H H 9.212 0.02 1 507 44 44 TRP HA H 4.931 0.02 1 508 44 44 TRP HB2 H 2.583 0.02 2 509 44 44 TRP HB3 H 2.994 0.02 2 510 44 44 TRP HD1 H 7.099 0.02 1 511 44 44 TRP HE1 H 11.150 0.02 1 512 44 44 TRP HE3 H 7.241 0.02 1 513 44 44 TRP HZ2 H 7.088 0.02 1 514 44 44 TRP HZ3 H 6.438 0.02 1 515 44 44 TRP HH2 H 6.062 0.02 1 516 44 44 TRP C C 175.010 0.2 1 517 44 44 TRP CA C 55.929 0.2 1 518 44 44 TRP CB C 34.749 0.2 1 519 44 44 TRP CD1 C 128.328 0.2 1 520 44 44 TRP CE3 C 119.841 0.2 1 521 44 44 TRP CZ2 C 112.913 0.2 1 522 44 44 TRP CZ3 C 123.366 0.2 1 523 44 44 TRP CH2 C 123.876 0.2 1 524 44 44 TRP N N 123.561 0.2 1 525 44 44 TRP NE1 N 131.412 0.2 1 526 45 45 SER H H 7.812 0.02 1 527 45 45 SER HA H 2.498 0.02 1 528 45 45 SER HB2 H 3.703 0.02 2 529 45 45 SER HB3 H 2.389 0.02 2 530 45 45 SER CA C 56.620 0.2 1 531 45 45 SER CB C 60.770 0.2 1 532 45 45 SER N N 116.992 0.2 1 533 46 46 PRO HA H 4.102 0.02 1 534 46 46 PRO HB2 H 2.307 0.02 2 535 46 46 PRO HB3 H 1.822 0.02 2 536 46 46 PRO HG2 H 2.095 0.02 2 537 46 46 PRO HG3 H 2.008 0.02 2 538 46 46 PRO HD2 H 3.421 0.02 2 539 46 46 PRO HD3 H 3.036 0.02 2 540 46 46 PRO CA C 64.958 0.2 1 541 46 46 PRO CB C 31.257 0.2 1 542 46 46 PRO CG C 27.589 0.2 1 543 46 46 PRO CD C 49.965 0.2 1 544 47 47 ASP HA H 4.480 0.02 1 545 47 47 ASP HB2 H 2.668 0.02 2 546 47 47 ASP HB3 H 2.986 0.02 2 547 47 47 ASP C C 175.629 0.2 1 548 47 47 ASP CA C 53.551 0.2 1 549 47 47 ASP CB C 40.136 0.2 1 550 48 48 HIS H H 8.209 0.02 1 551 48 48 HIS HA H 3.841 0.02 1 552 48 48 HIS HB2 H 3.249 0.02 2 553 48 48 HIS HB3 H 3.122 0.02 2 554 48 48 HIS HD2 H 5.504 0.02 1 555 48 48 HIS HE1 H 8.148 0.02 1 556 48 48 HIS C C 172.950 0.2 1 557 48 48 HIS CA C 60.135 0.2 1 558 48 48 HIS CB C 25.474 0.2 1 559 48 48 HIS CD2 C 118.777 0.2 1 560 48 48 HIS CE1 C 135.123 0.2 1 561 48 48 HIS N N 111.027 0.2 1 562 49 49 GLU H H 7.381 0.02 1 563 49 49 GLU HA H 4.386 0.02 1 564 49 49 GLU HB2 H 1.885 0.02 2 565 49 49 GLU HB3 H 2.085 0.02 2 566 49 49 GLU HG2 H 2.307 0.02 2 567 49 49 GLU HG3 H 2.136 0.02 2 568 49 49 GLU C C 176.532 0.2 1 569 49 49 GLU CA C 58.216 0.2 1 570 49 49 GLU CB C 30.663 0.2 1 571 49 49 GLU CG C 36.475 0.2 1 572 49 49 GLU N N 114.689 0.2 1 573 50 50 LYS H H 8.087 0.02 1 574 50 50 LYS HA H 4.665 0.02 1 575 50 50 LYS HB2 H 1.447 0.02 2 576 50 50 LYS HB3 H 2.023 0.02 2 577 50 50 LYS HG2 H 1.500 0.02 2 578 50 50 LYS HG3 H 1.431 0.02 2 579 50 50 LYS HD2 H 1.894 0.02 2 580 50 50 LYS HD3 H 1.783 0.02 2 581 50 50 LYS HE2 H 3.085 0.02 2 582 50 50 LYS HE3 H 3.085 0.02 2 583 50 50 LYS C C 173.557 0.2 1 584 50 50 LYS CA C 54.372 0.2 1 585 50 50 LYS CB C 36.501 0.2 1 586 50 50 LYS CG C 25.396 0.2 1 587 50 50 LYS CD C 29.437 0.2 1 588 50 50 LYS CE C 42.518 0.2 1 589 50 50 LYS N N 117.668 0.2 1 590 51 51 MET H H 8.300 0.02 1 591 51 51 MET HA H 4.936 0.02 1 592 51 51 MET HB2 H 1.176 0.02 2 593 51 51 MET HB3 H 0.970 0.02 2 594 51 51 MET HG2 H 2.183 0.02 2 595 51 51 MET HG3 H 1.975 0.02 2 596 51 51 MET HE H 1.685 0.02 1 597 51 51 MET C C 175.570 0.2 1 598 51 51 MET CA C 54.048 0.2 1 599 51 51 MET CB C 33.768 0.2 1 600 51 51 MET CG C 30.886 0.2 1 601 51 51 MET CE C 17.654 0.2 1 602 51 51 MET N N 117.243 0.2 1 603 52 52 GLY H H 8.382 0.02 1 604 52 52 GLY HA2 H 4.487 0.02 2 605 52 52 GLY HA3 H 3.673 0.02 2 606 52 52 GLY C C 173.484 0.2 1 607 52 52 GLY CA C 43.036 0.2 1 608 52 52 GLY N N 110.357 0.2 1 609 53 53 LYS H H 8.162 0.02 1 610 53 53 LYS HA H 4.149 0.02 1 611 53 53 LYS HB2 H 1.925 0.02 2 612 53 53 LYS HB3 H 1.723 0.02 2 613 53 53 LYS HG2 H 1.523 0.02 2 614 53 53 LYS HG3 H 1.525 0.02 2 615 53 53 LYS HD2 H 1.663 0.02 2 616 53 53 LYS HD3 H 1.663 0.02 2 617 53 53 LYS HE2 H 2.954 0.02 2 618 53 53 LYS HE3 H 2.954 0.02 2 619 53 53 LYS C C 177.127 0.2 1 620 53 53 LYS CA C 56.491 0.2 1 621 53 53 LYS CB C 33.097 0.2 1 622 53 53 LYS CG C 25.242 0.2 1 623 53 53 LYS CD C 29.084 0.2 1 624 53 53 LYS CE C 42.201 0.2 1 625 53 53 LYS N N 119.938 0.2 1 626 54 54 GLY H H 7.867 0.02 1 627 54 54 GLY HA2 H 4.321 0.02 2 628 54 54 GLY HA3 H 4.160 0.02 2 629 54 54 GLY C C 170.988 0.2 1 630 54 54 GLY CA C 46.625 0.2 1 631 54 54 GLY N N 109.246 0.2 1 632 55 55 ILE H H 8.655 0.02 1 633 55 55 ILE HA H 4.755 0.02 1 634 55 55 ILE HB H 1.607 0.02 1 635 55 55 ILE HG12 H 1.623 0.02 2 636 55 55 ILE HG13 H 1.300 0.02 2 637 55 55 ILE HG2 H 0.783 0.02 1 638 55 55 ILE HD1 H 0.990 0.02 1 639 55 55 ILE C C 171.780 0.2 1 640 55 55 ILE CA C 58.273 0.2 1 641 55 55 ILE CB C 43.644 0.2 1 642 55 55 ILE CG1 C 28.190 0.2 1 643 55 55 ILE CG2 C 17.681 0.2 1 644 55 55 ILE CD1 C 15.028 0.2 1 645 55 55 ILE N N 117.045 0.2 1 646 56 56 THR H H 7.883 0.02 1 647 56 56 THR HA H 5.479 0.02 1 648 56 56 THR HB H 4.103 0.02 1 649 56 56 THR HG2 H 1.353 0.02 1 650 56 56 THR C C 174.112 0.2 1 651 56 56 THR CA C 59.823 0.2 1 652 56 56 THR CB C 71.838 0.2 1 653 56 56 THR CG2 C 22.714 0.2 1 654 56 56 THR N N 115.428 0.2 1 655 57 57 LEU H H 9.275 0.02 1 656 57 57 LEU HA H 5.189 0.02 1 657 57 57 LEU HB2 H 1.833 0.02 2 658 57 57 LEU HB3 H 1.771 0.02 2 659 57 57 LEU HG H 1.599 0.02 1 660 57 57 LEU HD1 H 0.843 0.02 1 661 57 57 LEU HD2 H 0.846 0.02 1 662 57 57 LEU C C 176.000 0.2 1 663 57 57 LEU CA C 53.293 0.2 1 664 57 57 LEU CB C 45.644 0.2 1 665 57 57 LEU CG C 27.643 0.2 1 666 57 57 LEU CD1 C 25.790 0.2 1 667 57 57 LEU CD2 C 25.800 0.2 1 668 57 57 LEU N N 122.581 0.2 1 669 58 58 SER H H 9.589 0.02 1 670 58 58 SER HA H 4.686 0.02 1 671 58 58 SER HB2 H 4.645 0.02 2 672 58 58 SER HB3 H 4.143 0.02 2 673 58 58 SER C C 174.780 0.2 1 674 58 58 SER CA C 56.782 0.2 1 675 58 58 SER CB C 65.665 0.2 1 676 58 58 SER N N 118.986 0.2 1 677 59 59 GLU H H 9.452 0.02 1 678 59 59 GLU HA H 4.276 0.02 1 679 59 59 GLU HB2 H 2.296 0.02 2 680 59 59 GLU HB3 H 2.246 0.02 2 681 59 59 GLU HG2 H 2.509 0.02 2 682 59 59 GLU HG3 H 2.526 0.02 2 683 59 59 GLU C C 179.785 0.2 1 684 59 59 GLU CA C 60.787 0.2 1 685 59 59 GLU CB C 29.450 0.2 1 686 59 59 GLU CG C 36.417 0.2 1 687 59 59 GLU N N 121.098 0.2 1 688 60 60 GLU H H 9.006 0.02 1 689 60 60 GLU HA H 4.154 0.02 1 690 60 60 GLU HB2 H 2.154 0.02 2 691 60 60 GLU HB3 H 2.051 0.02 2 692 60 60 GLU HG2 H 2.480 0.02 2 693 60 60 GLU HG3 H 2.380 0.02 2 694 60 60 GLU C C 179.716 0.2 1 695 60 60 GLU CA C 60.319 0.2 1 696 60 60 GLU CB C 29.318 0.2 1 697 60 60 GLU CG C 36.963 0.2 1 698 60 60 GLU N N 119.721 0.2 1 699 61 61 GLU H H 7.975 0.02 1 700 61 61 GLU HA H 4.017 0.02 1 701 61 61 GLU HB2 H 2.596 0.02 2 702 61 61 GLU HB3 H 1.767 0.02 2 703 61 61 GLU HG2 H 2.530 0.02 2 704 61 61 GLU HG3 H 2.130 0.02 2 705 61 61 GLU C C 178.482 0.2 1 706 61 61 GLU CA C 58.918 0.2 1 707 61 61 GLU CB C 30.976 0.2 1 708 61 61 GLU CG C 37.631 0.2 1 709 61 61 GLU N N 120.037 0.2 1 710 62 62 PHE H H 9.056 0.02 1 711 62 62 PHE HA H 3.891 0.02 1 712 62 62 PHE HB2 H 2.754 0.02 2 713 62 62 PHE HB3 H 2.635 0.02 2 714 62 62 PHE HD1 H 6.572 0.02 3 715 62 62 PHE HD2 H 6.572 0.02 3 716 62 62 PHE HE1 H 6.773 0.02 3 717 62 62 PHE HE2 H 6.773 0.02 3 718 62 62 PHE HZ H 6.725 0.02 1 719 62 62 PHE C C 176.733 0.2 1 720 62 62 PHE CA C 61.764 0.2 1 721 62 62 PHE CB C 40.157 0.2 1 722 62 62 PHE CD1 C 130.956 0.2 3 723 62 62 PHE CD2 C 130.956 0.2 3 724 62 62 PHE CE1 C 129.958 0.2 3 725 62 62 PHE CE2 C 129.958 0.2 3 726 62 62 PHE CZ C 128.047 0.2 1 727 62 62 PHE N N 119.768 0.2 1 728 63 63 GLY H H 8.306 0.02 1 729 63 63 GLY HA2 H 3.653 0.02 2 730 63 63 GLY HA3 H 3.933 0.02 2 731 63 63 GLY C C 176.811 0.2 1 732 63 63 GLY CA C 47.233 0.2 1 733 63 63 GLY N N 104.837 0.2 1 734 64 64 VAL H H 7.740 0.02 1 735 64 64 VAL HA H 3.644 0.02 1 736 64 64 VAL HB H 2.303 0.02 1 737 64 64 VAL HG1 H 1.067 0.02 1 738 64 64 VAL HG2 H 1.195 0.02 1 739 64 64 VAL C C 177.596 0.2 1 740 64 64 VAL CA C 66.992 0.2 1 741 64 64 VAL CB C 31.375 0.2 1 742 64 64 VAL CG1 C 22.340 0.2 1 743 64 64 VAL CG2 C 22.724 0.2 1 744 64 64 VAL N N 123.648 0.2 1 745 65 65 LEU H H 7.618 0.02 1 746 65 65 LEU HA H 3.632 0.02 1 747 65 65 LEU HB2 H 1.785 0.02 2 748 65 65 LEU HB3 H 1.356 0.02 2 749 65 65 LEU HG H 1.304 0.02 1 750 65 65 LEU HD1 H 0.725 0.02 1 751 65 65 LEU HD2 H 0.565 0.02 1 752 65 65 LEU C C 177.583 0.2 1 753 65 65 LEU CA C 58.683 0.2 1 754 65 65 LEU CB C 41.413 0.2 1 755 65 65 LEU CG C 26.351 0.2 1 756 65 65 LEU CD1 C 24.321 0.2 1 757 65 65 LEU CD2 C 25.008 0.2 1 758 65 65 LEU N N 120.072 0.2 1 759 66 66 LEU H H 8.042 0.02 1 760 66 66 LEU HA H 3.532 0.02 1 761 66 66 LEU HB2 H 1.409 0.02 2 762 66 66 LEU HB3 H 1.263 0.02 2 763 66 66 LEU HG H 1.184 0.02 1 764 66 66 LEU HD1 H 0.549 0.02 1 765 66 66 LEU HD2 H 0.464 0.02 1 766 66 66 LEU C C 179.698 0.2 1 767 66 66 LEU CA C 57.979 0.2 1 768 66 66 LEU CB C 41.553 0.2 1 769 66 66 LEU CG C 26.215 0.2 1 770 66 66 LEU CD1 C 25.361 0.2 1 771 66 66 LEU CD2 C 23.776 0.2 1 772 66 66 LEU N N 115.729 0.2 1 773 67 67 LYS H H 7.827 0.02 1 774 67 67 LYS HA H 3.949 0.02 1 775 67 67 LYS HB2 H 1.944 0.02 2 776 67 67 LYS HB3 H 1.919 0.02 2 777 67 67 LYS HG2 H 1.473 0.02 2 778 67 67 LYS HG3 H 1.377 0.02 2 779 67 67 LYS HD2 H 1.673 0.02 2 780 67 67 LYS HD3 H 1.673 0.02 2 781 67 67 LYS HE2 H 2.967 0.02 2 782 67 67 LYS HE3 H 2.967 0.02 2 783 67 67 LYS C C 179.377 0.2 1 784 67 67 LYS CA C 59.113 0.2 1 785 67 67 LYS CB C 32.679 0.2 1 786 67 67 LYS CG C 24.873 0.2 1 787 67 67 LYS CD C 29.559 0.2 1 788 67 67 LYS CE C 42.192 0.2 1 789 67 67 LYS N N 119.141 0.2 1 790 68 68 GLU H H 8.297 0.02 1 791 68 68 GLU HA H 4.420 0.02 1 792 68 68 GLU HB2 H 2.070 0.02 2 793 68 68 GLU HB3 H 1.911 0.02 2 794 68 68 GLU HG2 H 2.174 0.02 2 795 68 68 GLU HG3 H 2.091 0.02 2 796 68 68 GLU C C 179.403 0.2 1 797 68 68 GLU CA C 57.453 0.2 1 798 68 68 GLU CB C 29.679 0.2 1 799 68 68 GLU CG C 35.913 0.2 1 800 68 68 GLU N N 116.760 0.2 1 801 69 69 LEU H H 8.188 0.02 1 802 69 69 LEU HA H 4.069 0.02 1 803 69 69 LEU HB2 H 1.285 0.02 2 804 69 69 LEU HB3 H 1.707 0.02 2 805 69 69 LEU HG H 1.745 0.02 1 806 69 69 LEU HD1 H 0.572 0.02 1 807 69 69 LEU HD2 H 0.640 0.02 1 808 69 69 LEU C C 178.503 0.2 1 809 69 69 LEU CA C 57.446 0.2 1 810 69 69 LEU CB C 41.363 0.2 1 811 69 69 LEU CG C 26.412 0.2 1 812 69 69 LEU CD1 C 25.520 0.2 1 813 69 69 LEU CD2 C 23.130 0.2 1 814 69 69 LEU N N 119.897 0.2 1 815 70 70 GLY H H 7.945 0.02 1 816 70 70 GLY HA2 H 3.813 0.02 2 817 70 70 GLY HA3 H 3.813 0.02 2 818 70 70 GLY C C 174.958 0.2 1 819 70 70 GLY CA C 46.580 0.2 1 820 70 70 GLY N N 105.338 0.2 1 821 71 71 ASN H H 7.819 0.02 1 822 71 71 ASN HA H 4.681 0.02 1 823 71 71 ASN HB2 H 2.903 0.02 2 824 71 71 ASN HB3 H 2.860 0.02 2 825 71 71 ASN HD21 H 7.787 0.02 1 826 71 71 ASN HD22 H 6.899 0.02 1 827 71 71 ASN C C 176.309 0.2 1 828 71 71 ASN CA C 54.240 0.2 1 829 71 71 ASN CB C 38.729 0.2 1 830 71 71 ASN N N 118.578 0.2 1 831 71 71 ASN ND2 N 113.126 0.2 1 832 72 72 LYS H H 8.130 0.02 1 833 72 72 LYS HA H 4.228 0.02 1 834 72 72 LYS HB2 H 1.882 0.02 2 835 72 72 LYS HB3 H 1.882 0.02 2 836 72 72 LYS HG2 H 1.509 0.02 2 837 72 72 LYS HG3 H 1.509 0.02 2 838 72 72 LYS HD2 H 1.685 0.02 2 839 72 72 LYS HD3 H 1.685 0.02 2 840 72 72 LYS HE2 H 3.014 0.02 2 841 72 72 LYS HE3 H 3.014 0.02 2 842 72 72 LYS C C 177.458 0.2 1 843 72 72 LYS CA C 57.445 0.2 1 844 72 72 LYS CB C 32.692 0.2 1 845 72 72 LYS CG C 25.154 0.2 1 846 72 72 LYS CD C 28.885 0.2 1 847 72 72 LYS CE C 42.138 0.2 1 848 72 72 LYS N N 119.895 0.2 1 849 73 73 LEU H H 7.908 0.02 1 850 73 73 LEU HA H 4.253 0.02 1 851 73 73 LEU HB2 H 1.715 0.02 2 852 73 73 LEU HB3 H 1.551 0.02 2 853 73 73 LEU HG H 1.608 0.02 1 854 73 73 LEU HD1 H 0.826 0.02 1 855 73 73 LEU HD2 H 0.802 0.02 1 856 73 73 LEU C C 177.435 0.2 1 857 73 73 LEU CA C 55.774 0.2 1 858 73 73 LEU CB C 41.822 0.2 1 859 73 73 LEU CG C 26.948 0.2 1 860 73 73 LEU CD1 C 25.291 0.2 1 861 73 73 LEU CD2 C 23.604 0.2 1 862 73 73 LEU N N 118.963 0.2 1 863 74 74 GLU H H 7.957 0.02 1 864 74 74 GLU HA H 4.104 0.02 1 865 74 74 GLU HB2 H 1.910 0.02 2 866 74 74 GLU HB3 H 1.910 0.02 2 867 74 74 GLU HG2 H 2.179 0.02 2 868 74 74 GLU HG3 H 2.095 0.02 2 869 74 74 GLU C C 176.728 0.2 1 870 74 74 GLU CA C 57.463 0.2 1 871 74 74 GLU CB C 29.924 0.2 1 872 74 74 GLU CG C 36.086 0.2 1 873 74 74 GLU N N 120.040 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label 3D-X-filt-13C-editedNOESY _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C 'ali chain A' 2 H 'ali chain B' 3 H 'ali chain A' stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 18469 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 3 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 10 >> _Spectral_peak_list.Experiment_name 3D-X-filt-13C-editedNOESY >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >>#FORMAT xeasy3D >>#INAME 1 h >>#INAME 2 C >>#INAME 3 H >>#CYANAFORMAT hCH >>#TOLERANCE 0.0500 0.3000 0.0300 >> 1 0.760 12.729 0.751 9 U 8.04e+04 0 e 0 0 0 0 >> 2 0.807 23.649 0.462 9 U 4.38e+04 0 e 0 0 0 0 >> 3 0.816 22.965 0.640 9 U 4.81e+04 0 e 0 0 0 0 >> 4 0.793 22.576 1.188 9 U 4.16e+04 0 e 0 188 734 739 >> 5 1.063 18.334 0.771 9 U 9.07e+04 0 e 0 0 0 0 >> 6 0.781 17.663 0.776 9 U 1.16e+05 0 e 0 0 0 0 >> 7 0.789 22.136 1.056 9 U 1.53e+05 0 e 0 188 735 740 >> 8 1.376 24.548 1.439 9 U 1.35e+05 0 e 0 0 0 0 >> 9 0.771 14.866 0.984 9 U 1.07e+05 0 e 0 0 0 0 >> 10 0.807 23.649 0.462 9 U 4.38e+04 0 e 0 857 760 767 >> 11 0.816 22.965 0.640 9 U 4.81e+04 0 e 0 0 0 0 >> 12 0.555 23.838 0.796 9 U 3.84e+04 0 e 0 0 0 0 >> 13 0.790 24.965 0.558 9 U 7.14e+04 0 e 0 0 0 0 >> 14 0.793 22.575 1.188 9 U 4.16e+04 0 e 0 0 0 0 >> 15 0.790 24.150 0.720 9 U 1.27e+05 0 e 0 0 0 0 >> 16 0.563 23.036 0.644 9 U 6.55e+04 0 e 0 0 0 0 >> 17 0.471 23.036 0.637 9 U 5.14e+04 0 e 0 0 0 0 >> 18 1.060 24.065 0.805 9 U 7.03e+04 0 e 0 0 0 0 >> 19 1.325 24.002 0.806 9 U 3.17e+04 0 e 0 0 0 0 >> 20 0.505 25.090 0.555 9 U 8.94e+04 0 e 0 0 0 0 >> 21 0.556 23.667 0.458 9 U 5.2e+04 0 e 0 0 0 0 >> 22 0.601 25.237 0.551 9 U 8.06e+04 0 e 0 0 0 0 >> 23 0.536 25.368 0.828 9 U 3.17e+04 0 e 0 0 0 0 >> 24 0.842 23.789 0.797 9 U 8.28e+04 0 e 0 0 0 0 >> 25 0.741 23.793 0.797 9 U 1.28e+05 0 e 0 0 0 0 >> 26 0.448 23.564 0.789 9 U 2.97e+04 0 e 0 0 0 0 >> 27 0.468 23.401 0.638 9 U 3.54e+04 0 e 0 0 0 0 >> 28 0.705 23.124 0.633 9 U 2.6e+04 0 e 0 0 0 0 >> 29 0.930 22.945 0.637 9 U 2.79e+04 0 e 0 0 0 0 >> 30 0.555 23.838 0.796 9 U 3.84e+04 0 e 0 0 0 0 >> 31 0.580 24.465 0.721 9 U 3.42e+04 0 e 0 0 0 0 >> 32 0.947 24.465 0.721 9 U 3.79e+04 0 e 0 0 0 0 >> 33 1.376 24.465 1.439 9 U 1.35e+05 0 e 0 0 0 0 >> 34 0.473 26.336 0.560 9 U 2.44e+04 0 e 0 0 0 0 >> 35 3.666 39.180 0.821 9 U 2.86e+04 0 e 0 0 0 0 >> 36 0.568 39.086 0.813 9 U 4.03e+04 0 e 0 0 0 0 >> 37 0.731 15.046 0.815 9 U 6.88e+04 0 e 0 0 0 0 >> 38 7.010 19.547 1.500 9 U 3.92e+04 0 e 0 0 0 0 >> 39 4.305 22.181 1.064 9 U 4.01e+04 0 e 0 0 0 0 >> 40 0.377 23.680 0.456 9 U 3.25e+04 0 e 0 0 0 0 >> 41 0.763 25.540 0.836 9 U 2.97e+05 0 e 0 0 0 0 >> 42 0.802 25.165 0.556 9 U 6.92e+04 0 e 0 0 0 0 >> 43 0.499 24.790 0.553 9 U 6.4e+04 0 e 0 0 0 0 >> 44 1.883 18.483 0.773 9 U 2.59e+04 0 e 0 0 0 0 >> 45 0.822 18.415 0.768 9 U 2.42e+04 0 e 0 0 0 0 >> 46 0.714 18.415 0.768 9 U 3.9e+04 0 e 0 0 0 0 >> 47 0.783 26.762 0.839 9 U 6.35e+04 0 e 0 0 0 0 >> 48 3.671 24.083 0.801 9 U 3.63e+04 0 e 0 0 0 0 >> 49 0.890 25.540 0.836 9 U 6.56e+04 0 e 0 0 0 0 >> >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 C 13 'ali chain A' . 100 . . 18469 1 >> 2 H 1 'ali chain B' . 12 . . 18469 1 >> 3 H 1 'ali chain A' . 12 . . 18469 1 >> >> stop_ >> >>save_ >> ; save_