data_15943 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of protein of unknown function yegP from E. coli. Ontario Center for Structural Proteomics target EC0640_1_123 Northeast Structural Genomics Consortium Target ET102. ; _BMRB_accession_number 15943 _BMRB_flat_file_name bmr15943.str _Entry_type original _Submission_date 2008-09-08 _Accession_date 2008-09-08 _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 Fares Christophe . . 2 Lemak Alexander . . 3 Gutmanas Aleksandras . . 4 Karra Murthy . . 5 Yee Adelinda H. . 6 Semesi Anthony . . 7 Arrowsmith Cheryl H. . stop_ 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" 604 "13C chemical shifts" 440 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-04-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of protein yegP from Escherichia Coli.' _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 Fares Christophe . . 2 Lemak Alexander . . 3 Gutmanas Aleksandras . . 4 Karra Murthy . . 5 Yee Adelinda . . 6 Semesi Anthony . . 7 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation 'Not known' _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 yegP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $protein_of_unkown_function_yegP_from_E.coli 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_protein_of_unkown_function_yegP_from_E.coli _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein_of_unkown_function_yegP_from_E.coli _Molecular_mass 12566.956 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; GVIMAGWFELSKSSDNQFRF VLKAGNGETILTSELYTSKT SAEKGIASVRSNSPQEERYE KKTASNGKFYFNLKAANHQI IGSSQMYATAQSRETGIASV KANGTSQTVKDNTGSN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 ILE 4 MET 5 ALA 6 GLY 7 TRP 8 PHE 9 GLU 10 LEU 11 SER 12 LYS 13 SER 14 SER 15 ASP 16 ASN 17 GLN 18 PHE 19 ARG 20 PHE 21 VAL 22 LEU 23 LYS 24 ALA 25 GLY 26 ASN 27 GLY 28 GLU 29 THR 30 ILE 31 LEU 32 THR 33 SER 34 GLU 35 LEU 36 TYR 37 THR 38 SER 39 LYS 40 THR 41 SER 42 ALA 43 GLU 44 LYS 45 GLY 46 ILE 47 ALA 48 SER 49 VAL 50 ARG 51 SER 52 ASN 53 SER 54 PRO 55 GLN 56 GLU 57 GLU 58 ARG 59 TYR 60 GLU 61 LYS 62 LYS 63 THR 64 ALA 65 SER 66 ASN 67 GLY 68 LYS 69 PHE 70 TYR 71 PHE 72 ASN 73 LEU 74 LYS 75 ALA 76 ALA 77 ASN 78 HIS 79 GLN 80 ILE 81 ILE 82 GLY 83 SER 84 SER 85 GLN 86 MET 87 TYR 88 ALA 89 THR 90 ALA 91 GLN 92 SER 93 ARG 94 GLU 95 THR 96 GLY 97 ILE 98 ALA 99 SER 100 VAL 101 LYS 102 ALA 103 ASN 104 GLY 105 THR 106 SER 107 GLN 108 THR 109 VAL 110 LYS 111 ASP 112 ASN 113 THR 114 GLY 115 SER 116 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 2K8E "Solution Nmr Structure Of Protein Of Unknown Function Yegp From E. Coli. Ontario Center For Structural Proteomics Target Ec0640" 100.00 130 100.00 100.00 1.87e-76 DBJ BAB36311 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 97.41 123 98.23 99.12 5.28e-73 DBJ BAE76581 "hypothetical protein [Escherichia coli str. K12 substr. W3110]" 94.83 110 100.00 100.00 2.03e-72 DBJ BAG77877 "conserved hypothetical protein [Escherichia coli SE11]" 94.83 110 99.09 99.09 1.20e-71 DBJ BAH46954 "predicted protein [Escherichia coli O55:H7]" 94.83 110 99.09 99.09 1.20e-71 DBJ BAI26211 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 94.83 110 99.09 99.09 1.20e-71 EMBL CAP76586 "UPF0339 protein yegP [Escherichia coli LF82]" 94.83 110 98.18 98.18 4.64e-71 EMBL CAQ32494 "predicted protein [Escherichia coli BL21(DE3)]" 94.83 110 99.09 99.09 1.20e-71 EMBL CAQ89670 "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" 94.83 110 98.18 98.18 1.15e-70 EMBL CAQ99003 "conserved hypothetical protein [Escherichia coli IAI1]" 94.83 110 99.09 99.09 1.20e-71 EMBL CAR03465 "conserved hypothetical protein [Escherichia coli S88]" 94.83 110 98.18 98.18 4.64e-71 GB AAC75141 "UPF0339 family protein [Escherichia coli str. K-12 substr. MG1655]" 94.83 110 100.00 100.00 2.03e-72 GB AAG57143 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 97.41 123 98.23 99.12 5.28e-73 GB AAN43679 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 97.41 123 99.12 99.12 7.33e-74 GB AAN81062 "Hypothetical protein yegP [Escherichia coli CFT073]" 97.41 123 98.23 98.23 3.37e-73 GB AAP17505 "hypothetical protein S2270 [Shigella flexneri 2a str. 2457T]" 97.41 123 99.12 99.12 7.33e-74 REF NP_310915 "hypothetical protein ECs2888 [Escherichia coli O157:H7 str. Sakai]" 94.83 110 98.18 99.09 6.51e-71 REF NP_416584 "UPF0339 family protein [Escherichia coli str. K-12 substr. MG1655]" 94.83 110 100.00 100.00 2.03e-72 REF NP_707972 "hypothetical protein SF2145 [Shigella flexneri 2a str. 301]" 97.41 123 99.12 99.12 7.33e-74 REF WP_000899178 "hypothetical protein [Shigella flexneri]" 97.41 123 99.12 99.12 7.33e-74 REF WP_000929408 "MULTISPECIES: hypothetical protein [Proteobacteria]" 94.83 110 99.09 99.09 1.20e-71 SP P76402 "RecName: Full=UPF0339 protein YegP" 94.83 110 100.00 100.00 2.03e-72 SP Q83KI3 "RecName: Full=UPF0339 protein YegP" 94.83 110 99.09 99.09 1.20e-71 SP Q8FG00 "RecName: Full=UPF0339 protein YegP" 94.83 110 98.18 98.18 4.64e-71 SP Q8X7I0 "RecName: Full=UPF0339 protein YegP" 94.83 110 98.18 99.09 6.51e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $protein_of_unkown_function_yegP_from_E.coli . 562 Bacteria . Escherichia coli K12 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 $protein_of_unkown_function_yegP_from_E.coli 'recombinant technology' . Escherichia coli . P11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein_of_unkown_function_yegP_from_E.coli 0.4-0.7 mM '[U-100% 13C; U-100% 15N]' tris 10 mM . NaCl 300 mM . benzamidine 1 mM . NaN3 0.01 % . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_abacus _Saveframe_category software _Name ABACUS _Version . loop_ _Vendor _Address _Electronic_address 'Lemak, Steren, Arrowsmith, Llinas' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Cryoprobe TCI 5mm' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Cryoprobe TCI 5mm' 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 7.0 . 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $abacus stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 entity _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 14 1 GLY H H 8.37 0.0300 1 2 14 1 GLY HA2 H 3.92 0.0300 2 3 14 1 GLY HA3 H 3.92 0.0300 2 4 14 1 GLY C C 173.79 0.4000 1 5 14 1 GLY CA C 45.23 0.4000 1 6 14 1 GLY N N 109.42 0.4000 1 7 15 2 VAL H H 7.85 0.0300 1 8 15 2 VAL HA H 4.02 0.0300 1 9 15 2 VAL HB H 2.05 0.0300 1 10 15 2 VAL HG1 H 0.86 0.0300 2 11 15 2 VAL HG2 H 0.89 0.0300 2 12 15 2 VAL C C 175.64 0.4000 1 13 15 2 VAL CA C 62.29 0.4000 1 14 15 2 VAL CB C 32.71 0.4000 1 15 15 2 VAL CG1 C 21.28 0.4000 1 16 15 2 VAL CG2 C 20.83 0.4000 1 17 15 2 VAL N N 119.73 0.4000 1 18 16 3 ILE H H 8.24 0.0300 1 19 16 3 ILE HA H 4.19 0.0300 1 20 16 3 ILE HB H 1.83 0.0300 1 21 16 3 ILE HD1 H 0.81 0.0300 1 22 16 3 ILE HG12 H 1.45 0.0300 2 23 16 3 ILE HG13 H 1.19 0.0300 2 24 16 3 ILE HG2 H 0.90 0.0300 1 25 16 3 ILE C C 176.22 0.4000 1 26 16 3 ILE CA C 60.77 0.4000 1 27 16 3 ILE CB C 38.20 0.4000 1 28 16 3 ILE CD1 C 12.39 0.4000 1 29 16 3 ILE CG1 C 27.22 0.4000 1 30 16 3 ILE CG2 C 17.57 0.4000 1 31 16 3 ILE N N 125.72 0.4000 1 32 17 4 MET H H 8.44 0.0300 1 33 17 4 MET HA H 4.64 0.0300 1 34 17 4 MET HB2 H 2.17 0.0300 2 35 17 4 MET HB3 H 2.03 0.0300 2 36 17 4 MET HG2 H 2.54 0.0300 2 37 17 4 MET HG3 H 2.64 0.0300 2 38 17 4 MET C C 175.02 0.4000 1 39 17 4 MET CA C 55.12 0.4000 1 40 17 4 MET CB C 32.75 0.4000 1 41 17 4 MET CG C 32.27 0.4000 1 42 17 4 MET N N 126.01 0.4000 1 43 18 5 ALA H H 8.47 0.0300 1 44 18 5 ALA HA H 4.51 0.0300 1 45 18 5 ALA HB H 1.59 0.0300 1 46 18 5 ALA C C 177.79 0.4000 1 47 18 5 ALA CA C 52.52 0.4000 1 48 18 5 ALA CB C 19.69 0.4000 1 49 18 5 ALA N N 124.53 0.4000 1 50 19 6 GLY H H 7.91 0.0300 1 51 19 6 GLY HA2 H 3.94 0.0300 2 52 19 6 GLY HA3 H 3.84 0.0300 2 53 19 6 GLY C C 173.32 0.4000 1 54 19 6 GLY CA C 44.59 0.4000 1 55 19 6 GLY N N 106.02 0.4000 1 56 20 7 TRP H H 7.95 0.0300 1 57 20 7 TRP HA H 5.13 0.0300 1 58 20 7 TRP HB2 H 3.52 0.0300 2 59 20 7 TRP HB3 H 2.95 0.0300 2 60 20 7 TRP HD1 H 7.02 0.0300 1 61 20 7 TRP HE1 H 11.47 0.0300 1 62 20 7 TRP HE3 H 7.65 0.0300 1 63 20 7 TRP HH2 H 7.01 0.0300 1 64 20 7 TRP HZ2 H 7.42 0.0300 1 65 20 7 TRP HZ3 H 7.19 0.0300 1 66 20 7 TRP C C 172.24 0.4000 1 67 20 7 TRP CA C 57.73 0.4000 1 68 20 7 TRP CB C 31.20 0.4000 1 69 20 7 TRP CD1 C 127.08 0.4000 1 70 20 7 TRP CE3 C 121.60 0.4000 1 71 20 7 TRP CH2 C 124.23 0.4000 1 72 20 7 TRP CZ2 C 113.99 0.4000 1 73 20 7 TRP CZ3 C 123.50 0.4000 1 74 20 7 TRP N N 115.41 0.4000 1 75 20 7 TRP NE1 N 131.92 0.4000 1 76 21 8 PHE H H 8.94 0.0300 1 77 21 8 PHE HA H 5.75 0.0300 1 78 21 8 PHE HB2 H 3.13 0.0300 2 79 21 8 PHE HB3 H 2.83 0.0300 2 80 21 8 PHE HD1 H 7.07 0.0300 1 81 21 8 PHE HD2 H 7.07 0.0300 1 82 21 8 PHE HE1 H 7.25 0.0300 1 83 21 8 PHE HE2 H 7.25 0.0300 1 84 21 8 PHE C C 177.11 0.4000 1 85 21 8 PHE CA C 56.85 0.4000 1 86 21 8 PHE CB C 43.21 0.4000 1 87 21 8 PHE CD1 C 132.82 0.4000 1 88 21 8 PHE CE1 C 131.22 0.4000 1 89 21 8 PHE N N 116.33 0.4000 1 90 22 9 GLU H H 9.51 0.0300 1 91 22 9 GLU HA H 5.64 0.0300 1 92 22 9 GLU HB2 H 2.14 0.0300 2 93 22 9 GLU HB3 H 2.05 0.0300 2 94 22 9 GLU HG2 H 2.50 0.0300 2 95 22 9 GLU HG3 H 2.50 0.0300 2 96 22 9 GLU C C 175.83 0.4000 1 97 22 9 GLU CA C 55.29 0.4000 1 98 22 9 GLU CB C 32.59 0.4000 1 99 22 9 GLU CG C 37.18 0.4000 1 100 22 9 GLU N N 119.17 0.4000 1 101 23 10 LEU H H 9.08 0.0300 1 102 23 10 LEU HA H 5.31 0.0300 1 103 23 10 LEU HB2 H 1.87 0.0300 2 104 23 10 LEU HB3 H 1.44 0.0300 2 105 23 10 LEU HD1 H 0.89 0.0300 2 106 23 10 LEU HD2 H 0.96 0.0300 2 107 23 10 LEU HG H 1.63 0.0300 1 108 23 10 LEU C C 174.43 0.4000 1 109 23 10 LEU CA C 54.25 0.4000 1 110 23 10 LEU CB C 46.19 0.4000 1 111 23 10 LEU CD1 C 26.24 0.4000 1 112 23 10 LEU CD2 C 25.36 0.4000 1 113 23 10 LEU CG C 27.59 0.4000 1 114 23 10 LEU N N 128.56 0.4000 1 115 24 11 SER H H 9.42 0.0300 1 116 24 11 SER HA H 4.68 0.0300 1 117 24 11 SER HB2 H 3.91 0.0300 2 118 24 11 SER HB3 H 3.85 0.0300 2 119 24 11 SER C C 171.61 0.4000 1 120 24 11 SER CA C 57.54 0.4000 1 121 24 11 SER CB C 66.27 0.4000 1 122 24 11 SER N N 118.61 0.4000 1 123 25 12 LYS H H 8.65 0.0300 1 124 25 12 LYS HA H 4.94 0.0300 1 125 25 12 LYS HB2 H 1.60 0.0300 2 126 25 12 LYS HB3 H 1.31 0.0300 2 127 25 12 LYS HD2 H 1.50 0.0300 2 128 25 12 LYS HD3 H 1.50 0.0300 2 129 25 12 LYS HE2 H 2.88 0.0300 2 130 25 12 LYS HE3 H 2.75 0.0300 2 131 25 12 LYS HG2 H 0.74 0.0300 2 132 25 12 LYS HG3 H 0.74 0.0300 2 133 25 12 LYS C C 176.36 0.4000 1 134 25 12 LYS CA C 54.46 0.4000 1 135 25 12 LYS CB C 35.28 0.4000 1 136 25 12 LYS CD C 29.41 0.4000 1 137 25 12 LYS CE C 41.74 0.4000 1 138 25 12 LYS CG C 24.15 0.4000 1 139 25 12 LYS N N 120.19 0.4000 1 140 26 13 SER H H 8.72 0.0300 1 141 26 13 SER HA H 4.57 0.0300 1 142 26 13 SER HB2 H 4.07 0.0300 2 143 26 13 SER HB3 H 4.07 0.0300 2 144 26 13 SER CA C 57.32 0.4000 1 145 26 13 SER CB C 65.26 0.4000 1 146 26 13 SER N N 120.13 0.4000 1 147 27 14 SER HA H 4.24 0.0300 1 148 27 14 SER HB2 H 3.95 0.0300 2 149 27 14 SER HB3 H 3.95 0.0300 2 150 27 14 SER C C 174.10 0.4000 1 151 27 14 SER CA C 59.87 0.4000 1 152 27 14 SER CB C 63.00 0.4000 1 153 28 15 ASP H H 8.22 0.0300 1 154 28 15 ASP HA H 4.56 0.0300 1 155 28 15 ASP HB2 H 2.71 0.0300 2 156 28 15 ASP HB3 H 2.62 0.0300 2 157 28 15 ASP C C 175.25 0.4000 1 158 28 15 ASP CA C 54.18 0.4000 1 159 28 15 ASP CB C 39.66 0.4000 1 160 28 15 ASP N N 118.09 0.4000 1 161 29 16 ASN H H 8.11 0.0300 1 162 29 16 ASN HA H 4.21 0.0300 1 163 29 16 ASN HB2 H 3.01 0.0300 2 164 29 16 ASN HB3 H 2.92 0.0300 2 165 29 16 ASN C C 173.61 0.4000 1 166 29 16 ASN CA C 54.21 0.4000 1 167 29 16 ASN CB C 37.36 0.4000 1 168 29 16 ASN N N 113.65 0.4000 1 169 30 17 GLN H H 7.23 0.0300 1 170 30 17 GLN HA H 4.80 0.0300 1 171 30 17 GLN HB2 H 2.12 0.0300 2 172 30 17 GLN HB3 H 1.84 0.0300 2 173 30 17 GLN HE21 H 6.58 0.0300 2 174 30 17 GLN HE22 H 7.41 0.0300 2 175 30 17 GLN C C 174.24 0.4000 1 176 30 17 GLN CA C 54.90 0.4000 1 177 30 17 GLN CB C 31.44 0.4000 1 178 30 17 GLN N N 115.25 0.4000 1 179 30 17 GLN NE2 N 110.90 0.4000 1 180 31 18 PHE H H 9.28 0.0300 1 181 31 18 PHE HA H 5.32 0.0300 1 182 31 18 PHE HB2 H 2.82 0.0300 2 183 31 18 PHE HB3 H 2.75 0.0300 2 184 31 18 PHE HD1 H 6.95 0.0300 1 185 31 18 PHE HD2 H 6.95 0.0300 1 186 31 18 PHE HE1 H 7.32 0.0300 1 187 31 18 PHE HE2 H 7.32 0.0300 1 188 31 18 PHE C C 174.20 0.4000 1 189 31 18 PHE CA C 57.26 0.4000 1 190 31 18 PHE CB C 43.38 0.4000 1 191 31 18 PHE CD1 C 131.22 0.4000 1 192 31 18 PHE CE1 C 131.56 0.4000 1 193 31 18 PHE N N 119.01 0.4000 1 194 32 19 ARG H H 8.91 0.0300 1 195 32 19 ARG HA H 4.87 0.0300 1 196 32 19 ARG HB2 H 1.71 0.0300 2 197 32 19 ARG HB3 H 1.71 0.0300 2 198 32 19 ARG HD2 H 2.94 0.0300 2 199 32 19 ARG HD3 H 2.94 0.0300 2 200 32 19 ARG HG2 H 1.51 0.0300 2 201 32 19 ARG HG3 H 1.44 0.0300 2 202 32 19 ARG C C 173.95 0.4000 1 203 32 19 ARG CA C 54.91 0.4000 1 204 32 19 ARG CB C 35.29 0.4000 1 205 32 19 ARG CD C 43.95 0.4000 1 206 32 19 ARG CG C 26.77 0.4000 1 207 32 19 ARG N N 119.72 0.4000 1 208 33 20 PHE H H 9.44 0.0300 1 209 33 20 PHE HA H 6.41 0.0300 1 210 33 20 PHE HB2 H 3.38 0.0300 2 211 33 20 PHE HB3 H 2.88 0.0300 2 212 33 20 PHE C C 173.34 0.4000 1 213 33 20 PHE CA C 55.43 0.4000 1 214 33 20 PHE CB C 44.18 0.4000 1 215 33 20 PHE N N 117.40 0.4000 1 216 34 21 VAL H H 8.80 0.0300 1 217 34 21 VAL HA H 5.34 0.0300 1 218 34 21 VAL HB H 2.31 0.0300 1 219 34 21 VAL HG1 H 1.08 0.0300 2 220 34 21 VAL HG2 H 0.92 0.0300 2 221 34 21 VAL C C 174.65 0.4000 1 222 34 21 VAL CA C 58.51 0.4000 1 223 34 21 VAL CB C 35.49 0.4000 1 224 34 21 VAL CG1 C 22.05 0.4000 1 225 34 21 VAL CG2 C 19.68 0.4000 1 226 34 21 VAL N N 111.44 0.4000 1 227 35 22 LEU H H 9.18 0.0300 1 228 35 22 LEU HA H 4.58 0.0300 1 229 35 22 LEU HB2 H 1.80 0.0300 2 230 35 22 LEU HB3 H 0.98 0.0300 2 231 35 22 LEU HD1 H 0.63 0.0300 2 232 35 22 LEU HD2 H -0.33 0.0300 2 233 35 22 LEU C C 174.14 0.4000 1 234 35 22 LEU CA C 53.45 0.4000 1 235 35 22 LEU CB C 45.53 0.4000 1 236 35 22 LEU CD1 C 27.02 0.4000 1 237 35 22 LEU CD2 C 18.41 0.4000 1 238 35 22 LEU N N 124.62 0.4000 1 239 36 23 LYS H H 8.95 0.0300 1 240 36 23 LYS HA H 4.78 0.0300 1 241 36 23 LYS HB2 H 0.55 0.0300 2 242 36 23 LYS HB3 H -0.07 0.0300 2 243 36 23 LYS HD2 H 1.32 0.0300 2 244 36 23 LYS HD3 H 1.27 0.0300 2 245 36 23 LYS HE2 H 2.79 0.0300 2 246 36 23 LYS HE3 H 2.71 0.0300 2 247 36 23 LYS HG2 H 0.79 0.0300 2 248 36 23 LYS HG3 H 0.79 0.0300 2 249 36 23 LYS C C 175.84 0.4000 1 250 36 23 LYS CA C 53.26 0.4000 1 251 36 23 LYS CB C 34.22 0.4000 1 252 36 23 LYS CD C 29.50 0.4000 1 253 36 23 LYS CE C 42.59 0.4000 1 254 36 23 LYS CG C 25.43 0.4000 1 255 36 23 LYS N N 126.75 0.4000 1 256 37 24 ALA H H 7.89 0.0300 1 257 37 24 ALA HA H 4.05 0.0300 1 258 37 24 ALA HB H 1.47 0.0300 1 259 37 24 ALA C C 177.83 0.4000 1 260 37 24 ALA CA C 50.49 0.4000 1 261 37 24 ALA CB C 19.66 0.4000 1 262 37 24 ALA N N 119.30 0.4000 1 263 38 25 GLY H H 8.13 0.0300 1 264 38 25 GLY HA2 H 3.84 0.0300 2 265 38 25 GLY HA3 H 3.82 0.0300 2 266 38 25 GLY C C 173.81 0.4000 1 267 38 25 GLY CA C 47.50 0.4000 1 268 38 25 GLY N N 104.06 0.4000 1 269 39 26 ASN H H 7.57 0.0300 1 270 39 26 ASN HA H 4.74 0.0300 1 271 39 26 ASN HB2 H 3.26 0.0300 2 272 39 26 ASN HB3 H 2.74 0.0300 2 273 39 26 ASN C C 176.81 0.4000 1 274 39 26 ASN CA C 52.21 0.4000 1 275 39 26 ASN CB C 37.42 0.4000 1 276 39 26 ASN N N 114.66 0.4000 1 277 40 27 GLY H H 8.53 0.0300 1 278 40 27 GLY HA2 H 4.40 0.0300 2 279 40 27 GLY HA3 H 3.50 0.0300 2 280 40 27 GLY C C 173.61 0.4000 1 281 40 27 GLY CA C 45.51 0.4000 1 282 40 27 GLY N N 108.55 0.4000 1 283 41 28 GLU H H 7.36 0.0300 1 284 41 28 GLU HA H 4.16 0.0300 1 285 41 28 GLU HB2 H 1.87 0.0300 2 286 41 28 GLU HB3 H 1.87 0.0300 2 287 41 28 GLU HG2 H 2.17 0.0300 2 288 41 28 GLU HG3 H 2.04 0.0300 2 289 41 28 GLU C C 176.35 0.4000 1 290 41 28 GLU CA C 56.02 0.4000 1 291 41 28 GLU CB C 30.49 0.4000 1 292 41 28 GLU CG C 36.03 0.4000 1 293 41 28 GLU N N 121.42 0.4000 1 294 42 29 THR H H 8.85 0.0300 1 295 42 29 THR HA H 4.06 0.0300 1 296 42 29 THR HB H 3.98 0.0300 1 297 42 29 THR HG2 H 1.05 0.0300 1 298 42 29 THR C C 174.62 0.4000 1 299 42 29 THR CA C 64.83 0.4000 1 300 42 29 THR CB C 68.92 0.4000 1 301 42 29 THR CG2 C 22.33 0.4000 1 302 42 29 THR N N 123.21 0.4000 1 303 43 30 ILE H H 8.98 0.0300 1 304 43 30 ILE HA H 4.92 0.0300 1 305 43 30 ILE HB H 2.04 0.0300 1 306 43 30 ILE HD1 H 0.63 0.0300 1 307 43 30 ILE HG2 H 0.89 0.0300 1 308 43 30 ILE C C 175.15 0.4000 1 309 43 30 ILE CA C 60.64 0.4000 1 310 43 30 ILE CB C 40.16 0.4000 1 311 43 30 ILE CD1 C 13.57 0.4000 1 312 43 30 ILE CG2 C 17.76 0.4000 1 313 43 30 ILE N N 119.63 0.4000 1 314 44 31 LEU H H 7.60 0.0300 1 315 44 31 LEU HA H 4.52 0.0300 1 316 44 31 LEU HB2 H 1.81 0.0300 2 317 44 31 LEU HB3 H 1.51 0.0300 2 318 44 31 LEU HD1 H 0.93 0.0300 2 319 44 31 LEU HD2 H 0.91 0.0300 2 320 44 31 LEU HG H 1.49 0.0300 1 321 44 31 LEU C C 174.89 0.4000 1 322 44 31 LEU CA C 55.67 0.4000 1 323 44 31 LEU CB C 48.06 0.4000 1 324 44 31 LEU CD1 C 27.10 0.4000 1 325 44 31 LEU CD2 C 24.31 0.4000 1 326 44 31 LEU CG C 28.16 0.4000 1 327 44 31 LEU N N 121.65 0.4000 1 328 45 32 THR H H 8.73 0.0300 1 329 45 32 THR HA H 4.82 0.0300 1 330 45 32 THR HB H 3.84 0.0300 1 331 45 32 THR HG2 H 1.28 0.0300 1 332 45 32 THR C C 174.27 0.4000 1 333 45 32 THR CA C 62.22 0.4000 1 334 45 32 THR CB C 70.58 0.4000 1 335 45 32 THR CG2 C 20.74 0.4000 1 336 45 32 THR N N 122.23 0.4000 1 337 46 33 SER H H 8.71 0.0300 1 338 46 33 SER HA H 4.55 0.0300 1 339 46 33 SER C C 174.58 0.4000 1 340 46 33 SER CA C 58.83 0.4000 1 341 46 33 SER N N 124.29 0.4000 1 342 47 34 GLU H H 8.00 0.0300 1 343 47 34 GLU HA H 4.26 0.0300 1 344 47 34 GLU HB2 H 2.00 0.0300 2 345 47 34 GLU HB3 H 1.62 0.0300 2 346 47 34 GLU HG2 H 2.12 0.0300 2 347 47 34 GLU HG3 H 1.95 0.0300 2 348 47 34 GLU C C 174.82 0.4000 1 349 47 34 GLU CA C 55.16 0.4000 1 350 47 34 GLU CB C 30.21 0.4000 1 351 47 34 GLU CG C 36.28 0.4000 1 352 47 34 GLU N N 117.75 0.4000 1 353 48 35 LEU H H 8.01 0.0300 1 354 48 35 LEU HA H 4.68 0.0300 1 355 48 35 LEU HB2 H 1.59 0.0300 2 356 48 35 LEU HB3 H 1.28 0.0300 2 357 48 35 LEU HD1 H 0.82 0.0300 2 358 48 35 LEU HD2 H 0.73 0.0300 2 359 48 35 LEU HG H 1.51 0.0300 1 360 48 35 LEU C C 177.57 0.4000 1 361 48 35 LEU CA C 55.05 0.4000 1 362 48 35 LEU CB C 43.12 0.4000 1 363 48 35 LEU CD1 C 25.23 0.4000 1 364 48 35 LEU CD2 C 23.69 0.4000 1 365 48 35 LEU CG C 27.07 0.4000 1 366 48 35 LEU N N 118.14 0.4000 1 367 49 36 TYR H H 9.56 0.0300 1 368 49 36 TYR HA H 4.98 0.0300 1 369 49 36 TYR HB2 H 3.36 0.0300 2 370 49 36 TYR HB3 H 2.81 0.0300 2 371 49 36 TYR HD1 H 7.24 0.0300 1 372 49 36 TYR HD2 H 7.24 0.0300 1 373 49 36 TYR HE1 H 6.91 0.0300 1 374 49 36 TYR HE2 H 6.91 0.0300 1 375 49 36 TYR C C 177.21 0.4000 1 376 49 36 TYR CA C 57.10 0.4000 1 377 49 36 TYR CB C 42.66 0.4000 1 378 49 36 TYR CD1 C 133.76 0.4000 1 379 49 36 TYR CE1 C 118.92 0.4000 1 380 49 36 TYR N N 120.37 0.4000 1 381 50 37 THR H H 9.18 0.0300 1 382 50 37 THR HA H 4.69 0.0300 1 383 50 37 THR HB H 4.64 0.0300 1 384 50 37 THR HG2 H 1.39 0.0300 1 385 50 37 THR C C 174.45 0.4000 1 386 50 37 THR CA C 62.40 0.4000 1 387 50 37 THR CB C 69.59 0.4000 1 388 50 37 THR CG2 C 22.08 0.4000 1 389 50 37 THR N N 110.62 0.4000 1 390 51 38 SER H H 7.45 0.0300 1 391 51 38 SER HA H 4.69 0.0300 1 392 51 38 SER HB2 H 4.05 0.0300 2 393 51 38 SER HB3 H 3.94 0.0300 2 394 51 38 SER C C 173.03 0.4000 1 395 51 38 SER CA C 56.29 0.4000 1 396 51 38 SER CB C 66.50 0.4000 1 397 51 38 SER N N 111.61 0.4000 1 398 52 39 LYS H H 8.29 0.0300 1 399 52 39 LYS HA H 2.87 0.0300 1 400 52 39 LYS HB2 H 1.47 0.0300 2 401 52 39 LYS HB3 H 1.01 0.0300 2 402 52 39 LYS HD2 H 1.54 0.0300 2 403 52 39 LYS HD3 H 1.54 0.0300 2 404 52 39 LYS HE2 H 2.77 0.0300 2 405 52 39 LYS HE3 H 2.77 0.0300 2 406 52 39 LYS HG2 H 1.19 0.0300 2 407 52 39 LYS HG3 H 0.86 0.0300 2 408 52 39 LYS C C 178.05 0.4000 1 409 52 39 LYS CA C 59.83 0.4000 1 410 52 39 LYS CB C 32.28 0.4000 1 411 52 39 LYS CD C 29.81 0.4000 1 412 52 39 LYS CE C 41.72 0.4000 1 413 52 39 LYS CG C 25.78 0.4000 1 414 52 39 LYS N N 125.12 0.4000 1 415 53 40 THR H H 7.88 0.0300 1 416 53 40 THR HA H 3.97 0.0300 1 417 53 40 THR HB H 3.98 0.0300 1 418 53 40 THR HG2 H 1.18 0.0300 1 419 53 40 THR C C 177.32 0.4000 1 420 53 40 THR CA C 65.33 0.4000 1 421 53 40 THR CB C 68.40 0.4000 1 422 53 40 THR CG2 C 21.87 0.4000 1 423 53 40 THR N N 111.65 0.4000 1 424 54 41 SER H H 7.77 0.0300 1 425 54 41 SER HB2 H 4.04 0.0300 2 426 54 41 SER HB3 H 4.04 0.0300 2 427 54 41 SER C C 176.33 0.4000 1 428 54 41 SER CB C 62.36 0.4000 1 429 54 41 SER N N 117.74 0.4000 1 430 55 42 ALA H H 7.30 0.0300 1 431 55 42 ALA HA H 2.60 0.0300 1 432 55 42 ALA HB H 1.22 0.0300 1 433 55 42 ALA C C 178.99 0.4000 1 434 55 42 ALA CA C 54.53 0.4000 1 435 55 42 ALA CB C 18.32 0.4000 1 436 55 42 ALA N N 126.18 0.4000 1 437 56 43 GLU H H 8.21 0.0300 1 438 56 43 GLU HA H 3.52 0.0300 1 439 56 43 GLU HB2 H 2.13 0.0300 2 440 56 43 GLU HB3 H 1.82 0.0300 2 441 56 43 GLU HG2 H 2.33 0.0300 2 442 56 43 GLU HG3 H 1.87 0.0300 2 443 56 43 GLU C C 180.16 0.4000 1 444 56 43 GLU CA C 60.06 0.4000 1 445 56 43 GLU CB C 29.26 0.4000 1 446 56 43 GLU CG C 37.75 0.4000 1 447 56 43 GLU N N 117.42 0.4000 1 448 57 44 LYS H H 7.81 0.0300 1 449 57 44 LYS HA H 4.01 0.0300 1 450 57 44 LYS HB2 H 1.89 0.0300 2 451 57 44 LYS HB3 H 1.89 0.0300 2 452 57 44 LYS HD2 H 1.61 0.0300 2 453 57 44 LYS HD3 H 1.61 0.0300 2 454 57 44 LYS HE2 H 2.90 0.0300 2 455 57 44 LYS HE3 H 2.90 0.0300 2 456 57 44 LYS HG2 H 1.58 0.0300 2 457 57 44 LYS HG3 H 1.41 0.0300 2 458 57 44 LYS C C 179.60 0.4000 1 459 57 44 LYS CA C 59.16 0.4000 1 460 57 44 LYS CB C 31.66 0.4000 1 461 57 44 LYS CD C 29.10 0.4000 1 462 57 44 LYS CE C 42.14 0.4000 1 463 57 44 LYS CG C 25.49 0.4000 1 464 57 44 LYS N N 121.69 0.4000 1 465 58 45 GLY H H 7.78 0.0300 1 466 58 45 GLY HA2 H 4.05 0.0300 2 467 58 45 GLY HA3 H 3.94 0.0300 2 468 58 45 GLY C C 175.78 0.4000 1 469 58 45 GLY CA C 47.54 0.4000 1 470 58 45 GLY N N 111.36 0.4000 1 471 59 46 ILE H H 7.49 0.0300 1 472 59 46 ILE HA H 2.37 0.0300 1 473 59 46 ILE HB H 1.30 0.0300 1 474 59 46 ILE HD1 H -0.71 0.0300 1 475 59 46 ILE HG12 H -0.86 0.0300 2 476 59 46 ILE HG13 H -0.86 0.0300 2 477 59 46 ILE HG2 H 0.34 0.0300 1 478 59 46 ILE C C 177.89 0.4000 1 479 59 46 ILE CA C 65.68 0.4000 1 480 59 46 ILE CB C 36.59 0.4000 1 481 59 46 ILE CD1 C 13.55 0.4000 1 482 59 46 ILE CG1 C 27.62 0.4000 1 483 59 46 ILE CG2 C 13.92 0.4000 1 484 59 46 ILE N N 124.36 0.4000 1 485 60 47 ALA H H 7.30 0.0300 1 486 60 47 ALA HA H 3.86 0.0300 1 487 60 47 ALA HB H 1.44 0.0300 1 488 60 47 ALA C C 180.51 0.4000 1 489 60 47 ALA CA C 55.01 0.4000 1 490 60 47 ALA CB C 17.48 0.4000 1 491 60 47 ALA N N 120.76 0.4000 1 492 61 48 SER H H 8.10 0.0300 1 493 61 48 SER HA H 4.36 0.0300 1 494 61 48 SER HB2 H 4.06 0.0300 2 495 61 48 SER HB3 H 4.14 0.0300 2 496 61 48 SER C C 178.53 0.4000 1 497 61 48 SER CA C 61.54 0.4000 1 498 61 48 SER CB C 63.22 0.4000 1 499 61 48 SER N N 115.27 0.4000 1 500 62 49 VAL H H 8.40 0.0300 1 501 62 49 VAL HA H 3.62 0.0300 1 502 62 49 VAL HB H 2.66 0.0300 1 503 62 49 VAL HG1 H 1.21 0.0300 2 504 62 49 VAL HG2 H 1.30 0.0300 2 505 62 49 VAL C C 179.24 0.4000 1 506 62 49 VAL CA C 67.33 0.4000 1 507 62 49 VAL CB C 30.64 0.4000 1 508 62 49 VAL CG1 C 21.51 0.4000 1 509 62 49 VAL CG2 C 24.70 0.4000 1 510 62 49 VAL N N 125.97 0.4000 1 511 63 50 ARG H H 8.27 0.0300 1 512 63 50 ARG HA H 4.35 0.0300 1 513 63 50 ARG HB2 H 2.04 0.0300 2 514 63 50 ARG HB3 H 1.64 0.0300 2 515 63 50 ARG C C 178.23 0.4000 1 516 63 50 ARG CA C 59.91 0.4000 1 517 63 50 ARG CB C 29.08 0.4000 1 518 63 50 ARG N N 122.38 0.4000 1 519 64 51 SER H H 7.80 0.0300 1 520 64 51 SER HA H 4.23 0.0300 1 521 64 51 SER HB2 H 3.89 0.0300 2 522 64 51 SER HB3 H 3.89 0.0300 2 523 64 51 SER C C 175.69 0.4000 1 524 64 51 SER CA C 60.76 0.4000 1 525 64 51 SER CB C 63.70 0.4000 1 526 64 51 SER N N 109.47 0.4000 1 527 65 52 ASN H H 7.89 0.0300 1 528 65 52 ASN HA H 4.83 0.0300 1 529 65 52 ASN HB2 H 2.58 0.0300 2 530 65 52 ASN HB3 H 2.51 0.0300 2 531 65 52 ASN C C 174.68 0.4000 1 532 65 52 ASN CA C 56.26 0.4000 1 533 65 52 ASN CB C 41.40 0.4000 1 534 65 52 ASN N N 116.54 0.4000 1 535 66 53 SER H H 8.85 0.0300 1 536 66 53 SER N N 114.87 0.4000 1 537 67 54 PRO HA H 4.60 0.0300 1 538 67 54 PRO HB2 H 2.51 0.0300 2 539 67 54 PRO HB3 H 1.74 0.0300 2 540 67 54 PRO HD2 H 4.10 0.0300 2 541 67 54 PRO HD3 H 3.07 0.0300 2 542 67 54 PRO HG2 H 1.96 0.0300 2 543 67 54 PRO HG3 H 1.86 0.0300 2 544 67 54 PRO C C 177.06 0.4000 1 545 67 54 PRO CA C 65.12 0.4000 1 546 67 54 PRO CB C 32.52 0.4000 1 547 67 54 PRO CD C 51.61 0.4000 1 548 67 54 PRO CG C 28.09 0.4000 1 549 68 55 GLN H H 7.65 0.0300 1 550 68 55 GLN HA H 4.46 0.0300 1 551 68 55 GLN HB2 H 2.12 0.0300 2 552 68 55 GLN HB3 H 2.32 0.0300 2 553 68 55 GLN HE21 H 6.84 0.0300 2 554 68 55 GLN HE22 H 7.42 0.0300 2 555 68 55 GLN HG2 H 2.32 0.0300 2 556 68 55 GLN HG3 H 2.32 0.0300 2 557 68 55 GLN C C 175.54 0.4000 1 558 68 55 GLN CA C 54.80 0.4000 1 559 68 55 GLN CB C 29.75 0.4000 1 560 68 55 GLN CG C 34.07 0.4000 1 561 68 55 GLN N N 114.99 0.4000 1 562 68 55 GLN NE2 N 110.69 0.4000 1 563 69 56 GLU H H 8.83 0.0300 1 564 69 56 GLU HA H 3.97 0.0300 1 565 69 56 GLU HB2 H 1.99 0.0300 2 566 69 56 GLU HB3 H 1.99 0.0300 2 567 69 56 GLU HG2 H 2.29 0.0300 2 568 69 56 GLU HG3 H 2.24 0.0300 2 569 69 56 GLU C C 178.19 0.4000 1 570 69 56 GLU CA C 59.85 0.4000 1 571 69 56 GLU CB C 29.30 0.4000 1 572 69 56 GLU CG C 35.65 0.4000 1 573 69 56 GLU N N 126.13 0.4000 1 574 70 57 GLU H H 9.54 0.0300 1 575 70 57 GLU HA H 4.33 0.0300 1 576 70 57 GLU HB2 H 2.13 0.0300 2 577 70 57 GLU HB3 H 2.13 0.0300 2 578 70 57 GLU HG2 H 2.34 0.0300 2 579 70 57 GLU HG3 H 2.34 0.0300 2 580 70 57 GLU C C 177.32 0.4000 1 581 70 57 GLU CA C 58.35 0.4000 1 582 70 57 GLU CB C 29.06 0.4000 1 583 70 57 GLU CG C 36.49 0.4000 1 584 70 57 GLU N N 115.62 0.4000 1 585 71 58 ARG H H 7.89 0.0300 1 586 71 58 ARG HA H 4.15 0.0300 1 587 71 58 ARG HB2 H 1.37 0.0300 2 588 71 58 ARG HB3 H 1.37 0.0300 2 589 71 58 ARG HD2 H 2.93 0.0300 2 590 71 58 ARG HD3 H 2.93 0.0300 2 591 71 58 ARG C C 174.32 0.4000 1 592 71 58 ARG CA C 54.89 0.4000 1 593 71 58 ARG CB C 28.40 0.4000 1 594 71 58 ARG N N 117.76 0.4000 1 595 72 59 TYR H H 7.44 0.0300 1 596 72 59 TYR HA H 4.93 0.0300 1 597 72 59 TYR HB2 H 3.02 0.0300 2 598 72 59 TYR HB3 H 2.21 0.0300 2 599 72 59 TYR HD1 H 6.87 0.0300 1 600 72 59 TYR HD2 H 6.87 0.0300 1 601 72 59 TYR HE1 H 6.36 0.0300 1 602 72 59 TYR HE2 H 6.36 0.0300 1 603 72 59 TYR C C 175.47 0.4000 1 604 72 59 TYR CA C 58.07 0.4000 1 605 72 59 TYR CB C 39.23 0.4000 1 606 72 59 TYR CD1 C 133.57 0.4000 1 607 72 59 TYR CE1 C 117.07 0.4000 1 608 72 59 TYR N N 117.78 0.4000 1 609 73 60 GLU H H 9.19 0.0300 1 610 73 60 GLU HA H 4.73 0.0300 1 611 73 60 GLU HB2 H 2.14 0.0300 2 612 73 60 GLU HB3 H 1.83 0.0300 2 613 73 60 GLU C C 175.18 0.4000 1 614 73 60 GLU CA C 54.54 0.4000 1 615 73 60 GLU CB C 32.78 0.4000 1 616 73 60 GLU N N 124.58 0.4000 1 617 74 61 LYS H H 9.01 0.0300 1 618 74 61 LYS HA H 4.38 0.0300 1 619 74 61 LYS HB2 H 1.87 0.0300 2 620 74 61 LYS HB3 H 1.62 0.0300 2 621 74 61 LYS HE2 H 2.86 0.0300 2 622 74 61 LYS HE3 H 2.69 0.0300 2 623 74 61 LYS C C 175.33 0.4000 1 624 74 61 LYS CA C 57.51 0.4000 1 625 74 61 LYS CB C 33.02 0.4000 1 626 74 61 LYS CE C 41.69 0.4000 1 627 74 61 LYS N N 127.94 0.4000 1 628 75 62 LYS H H 8.10 0.0300 1 629 75 62 LYS HA H 4.62 0.0300 1 630 75 62 LYS HD2 H 1.55 0.0300 2 631 75 62 LYS HD3 H 1.55 0.0300 2 632 75 62 LYS HE2 H 2.92 0.0300 2 633 75 62 LYS HE3 H 2.83 0.0300 2 634 75 62 LYS HG2 H 1.09 0.0300 2 635 75 62 LYS HG3 H 1.06 0.0300 2 636 75 62 LYS CA C 54.24 0.4000 1 637 75 62 LYS CD C 28.09 0.4000 1 638 75 62 LYS CE C 41.79 0.4000 1 639 75 62 LYS CG C 24.26 0.4000 1 640 75 62 LYS N N 122.87 0.4000 1 641 76 63 THR HA H 4.86 0.0300 1 642 76 63 THR HB H 3.87 0.0300 1 643 76 63 THR HG2 H 0.92 0.0300 1 644 76 63 THR C C 174.95 0.4000 1 645 76 63 THR CA C 60.32 0.4000 1 646 76 63 THR CB C 70.11 0.4000 1 647 76 63 THR CG2 C 21.79 0.4000 1 648 77 64 ALA H H 9.33 0.0300 1 649 77 64 ALA HA H 4.71 0.0300 1 650 77 64 ALA HB H 1.55 0.0300 1 651 77 64 ALA CA C 51.27 0.4000 1 652 77 64 ALA CB C 20.44 0.4000 1 653 77 64 ALA N N 129.07 0.4000 1 654 78 65 SER HA H 4.16 0.0300 1 655 78 65 SER HB2 H 3.96 0.0300 2 656 78 65 SER HB3 H 3.96 0.0300 2 657 78 65 SER C C 174.68 0.4000 1 658 78 65 SER CA C 61.14 0.4000 1 659 78 65 SER CB C 62.52 0.4000 1 660 79 66 ASN H H 7.57 0.0300 1 661 79 66 ASN HA H 4.61 0.0300 1 662 79 66 ASN HB2 H 3.22 0.0300 2 663 79 66 ASN HB3 H 2.76 0.0300 2 664 79 66 ASN C C 176.41 0.4000 1 665 79 66 ASN CA C 52.23 0.4000 1 666 79 66 ASN CB C 37.37 0.4000 1 667 79 66 ASN N N 116.21 0.4000 1 668 80 67 GLY H H 8.09 0.0300 1 669 80 67 GLY HA2 H 4.11 0.0300 2 670 80 67 GLY HA3 H 3.38 0.0300 2 671 80 67 GLY C C 174.20 0.4000 1 672 80 67 GLY CA C 45.06 0.4000 1 673 80 67 GLY N N 107.35 0.4000 1 674 81 68 LYS H H 7.23 0.0300 1 675 81 68 LYS HA H 4.38 0.0300 1 676 81 68 LYS HB2 H 1.88 0.0300 2 677 81 68 LYS HB3 H 1.70 0.0300 2 678 81 68 LYS HD2 H 1.53 0.0300 2 679 81 68 LYS HD3 H 1.37 0.0300 2 680 81 68 LYS HE2 H 2.87 0.0300 2 681 81 68 LYS HE3 H 2.87 0.0300 2 682 81 68 LYS HG2 H 1.32 0.0300 2 683 81 68 LYS HG3 H 1.21 0.0300 2 684 81 68 LYS C C 174.27 0.4000 1 685 81 68 LYS CA C 55.56 0.4000 1 686 81 68 LYS CB C 33.59 0.4000 1 687 81 68 LYS CD C 28.86 0.4000 1 688 81 68 LYS CE C 42.52 0.4000 1 689 81 68 LYS CG C 25.91 0.4000 1 690 81 68 LYS N N 117.36 0.4000 1 691 82 69 PHE H H 9.10 0.0300 1 692 82 69 PHE HA H 5.09 0.0300 1 693 82 69 PHE HB2 H 2.83 0.0300 2 694 82 69 PHE HB3 H 2.77 0.0300 2 695 82 69 PHE HD1 H 7.03 0.0300 1 696 82 69 PHE HD2 H 7.03 0.0300 1 697 82 69 PHE HE1 H 7.40 0.0300 1 698 82 69 PHE HE2 H 7.40 0.0300 1 699 82 69 PHE HZ H 7.35 0.0300 1 700 82 69 PHE C C 175.50 0.4000 1 701 82 69 PHE CA C 57.69 0.4000 1 702 82 69 PHE CB C 41.76 0.4000 1 703 82 69 PHE CD1 C 131.52 0.4000 1 704 82 69 PHE CE1 C 131.30 0.4000 1 705 82 69 PHE CZ C 130.30 0.4000 1 706 82 69 PHE N N 117.74 0.4000 1 707 83 70 TYR H H 9.39 0.0300 1 708 83 70 TYR HA H 5.43 0.0300 1 709 83 70 TYR HB2 H 3.38 0.0300 2 710 83 70 TYR HB3 H 3.07 0.0300 2 711 83 70 TYR HD1 H 6.75 0.0300 1 712 83 70 TYR HD2 H 6.75 0.0300 1 713 83 70 TYR HE1 H 6.51 0.0300 1 714 83 70 TYR HE2 H 6.51 0.0300 1 715 83 70 TYR C C 174.11 0.4000 1 716 83 70 TYR CA C 56.52 0.4000 1 717 83 70 TYR CB C 40.66 0.4000 1 718 83 70 TYR CD1 C 134.12 0.4000 1 719 83 70 TYR CE1 C 117.76 0.4000 1 720 83 70 TYR N N 119.30 0.4000 1 721 84 71 PHE H H 9.73 0.0300 1 722 84 71 PHE HA H 5.72 0.0300 1 723 84 71 PHE HB2 H 3.16 0.0300 2 724 84 71 PHE HB3 H 2.87 0.0300 2 725 84 71 PHE C C 172.40 0.4000 1 726 84 71 PHE CA C 55.97 0.4000 1 727 84 71 PHE CB C 42.56 0.4000 1 728 84 71 PHE N N 117.63 0.4000 1 729 85 72 ASN H H 9.08 0.0300 1 730 85 72 ASN HA H 5.81 0.0300 1 731 85 72 ASN HB2 H 2.74 0.0300 2 732 85 72 ASN HB3 H 2.67 0.0300 2 733 85 72 ASN C C 174.39 0.4000 1 734 85 72 ASN CA C 51.42 0.4000 1 735 85 72 ASN CB C 42.18 0.4000 1 736 85 72 ASN N N 115.47 0.4000 1 737 86 73 LEU H H 8.90 0.0300 1 738 86 73 LEU HA H 4.83 0.0300 1 739 86 73 LEU HB2 H 1.63 0.0300 2 740 86 73 LEU HB3 H 0.96 0.0300 2 741 86 73 LEU HD1 H 0.75 0.0300 2 742 86 73 LEU HD2 H 0.02 0.0300 2 743 86 73 LEU HG H 1.30 0.0300 1 744 86 73 LEU C C 174.76 0.4000 1 745 86 73 LEU CA C 53.69 0.4000 1 746 86 73 LEU CB C 44.65 0.4000 1 747 86 73 LEU CD1 C 28.35 0.4000 1 748 86 73 LEU CD2 C 21.96 0.4000 1 749 86 73 LEU CG C 26.89 0.4000 1 750 86 73 LEU N N 123.49 0.4000 1 751 87 74 LYS H H 9.03 0.0300 1 752 87 74 LYS HA H 5.07 0.0300 1 753 87 74 LYS HB2 H 1.67 0.0300 2 754 87 74 LYS HB3 H 1.67 0.0300 2 755 87 74 LYS HD2 H 1.62 0.0300 2 756 87 74 LYS HD3 H 1.62 0.0300 2 757 87 74 LYS HE2 H 2.90 0.0300 2 758 87 74 LYS HE3 H 2.77 0.0300 2 759 87 74 LYS HG2 H 1.18 0.0300 2 760 87 74 LYS HG3 H 1.18 0.0300 2 761 87 74 LYS CA C 54.79 0.4000 1 762 87 74 LYS CB C 35.77 0.4000 1 763 87 74 LYS CD C 29.34 0.4000 1 764 87 74 LYS CE C 41.73 0.4000 1 765 87 74 LYS CG C 25.20 0.4000 1 766 87 74 LYS N N 127.96 0.4000 1 767 88 75 ALA H H 8.05 0.0300 1 768 88 75 ALA HA H 4.57 0.0300 1 769 88 75 ALA HB H 1.52 0.0300 1 770 88 75 ALA C C 179.59 0.4000 1 771 88 75 ALA CA C 49.61 0.4000 1 772 88 75 ALA CB C 20.26 0.4000 1 773 88 75 ALA N N 117.53 0.4000 1 774 89 76 ALA H H 8.40 0.0300 1 775 89 76 ALA HA H 3.75 0.0300 1 776 89 76 ALA HB H 1.40 0.0300 1 777 89 76 ALA C C 177.29 0.4000 1 778 89 76 ALA CA C 54.93 0.4000 1 779 89 76 ALA CB C 18.14 0.4000 1 780 89 76 ALA N N 123.22 0.4000 1 781 90 77 ASN H H 7.55 0.0300 1 782 90 77 ASN HA H 4.35 0.0300 1 783 90 77 ASN HB2 H 3.18 0.0300 2 784 90 77 ASN HB3 H 2.71 0.0300 2 785 90 77 ASN C C 175.79 0.4000 1 786 90 77 ASN CA C 52.22 0.4000 1 787 90 77 ASN CB C 36.95 0.4000 1 788 90 77 ASN N N 112.81 0.4000 1 789 91 78 HIS H H 7.83 0.0300 1 790 91 78 HIS HA H 4.04 0.0300 1 791 91 78 HIS HB2 H 3.61 0.0300 2 792 91 78 HIS HB3 H 3.29 0.0300 2 793 91 78 HIS C C 174.00 0.4000 1 794 91 78 HIS CA C 58.25 0.4000 1 795 91 78 HIS CB C 27.59 0.4000 1 796 91 78 HIS N N 110.01 0.4000 1 797 92 79 GLN H H 7.60 0.0300 1 798 92 79 GLN HA H 4.33 0.0300 1 799 92 79 GLN HB2 H 1.99 0.0300 2 800 92 79 GLN HB3 H 1.99 0.0300 2 801 92 79 GLN HE21 H 6.88 0.0300 2 802 92 79 GLN HE22 H 7.54 0.0300 2 803 92 79 GLN HG2 H 2.29 0.0300 2 804 92 79 GLN HG3 H 2.29 0.0300 2 805 92 79 GLN C C 175.94 0.4000 1 806 92 79 GLN CA C 55.52 0.4000 1 807 92 79 GLN CB C 29.34 0.4000 1 808 92 79 GLN CG C 33.74 0.4000 1 809 92 79 GLN N N 119.22 0.4000 1 810 92 79 GLN NE2 N 112.28 0.4000 1 811 93 80 ILE H H 8.72 0.0300 1 812 93 80 ILE HA H 3.90 0.0300 1 813 93 80 ILE HB H 1.78 0.0300 1 814 93 80 ILE HD1 H 0.90 0.0300 1 815 93 80 ILE HG12 H 0.90 0.0300 2 816 93 80 ILE HG13 H 0.90 0.0300 2 817 93 80 ILE HG2 H 0.84 0.0300 1 818 93 80 ILE C C 176.35 0.4000 1 819 93 80 ILE CA C 63.43 0.4000 1 820 93 80 ILE CB C 38.65 0.4000 1 821 93 80 ILE CD1 C 13.43 0.4000 1 822 93 80 ILE CG1 C 29.63 0.4000 1 823 93 80 ILE CG2 C 17.75 0.4000 1 824 93 80 ILE N N 124.27 0.4000 1 825 94 81 ILE H H 9.32 0.0300 1 826 94 81 ILE HA H 4.49 0.0300 1 827 94 81 ILE HB H 1.79 0.0300 1 828 94 81 ILE HD1 H 0.67 0.0300 1 829 94 81 ILE HG12 H 2.29 0.0300 2 830 94 81 ILE HG13 H 1.32 0.0300 2 831 94 81 ILE HG2 H 1.03 0.0300 1 832 94 81 ILE C C 176.19 0.4000 1 833 94 81 ILE CA C 61.92 0.4000 1 834 94 81 ILE CB C 40.05 0.4000 1 835 94 81 ILE CD1 C 14.09 0.4000 1 836 94 81 ILE CG1 C 26.58 0.4000 1 837 94 81 ILE CG2 C 18.85 0.4000 1 838 94 81 ILE N N 123.68 0.4000 1 839 95 82 GLY H H 7.61 0.0300 1 840 95 82 GLY HA2 H 4.56 0.0300 2 841 95 82 GLY HA3 H 3.62 0.0300 2 842 95 82 GLY C C 171.41 0.4000 1 843 95 82 GLY CA C 46.02 0.4000 1 844 95 82 GLY N N 104.32 0.4000 1 845 96 83 SER H H 8.63 0.0300 1 846 96 83 SER HA H 5.51 0.0300 1 847 96 83 SER HB2 H 3.95 0.0300 2 848 96 83 SER HB3 H 3.68 0.0300 2 849 96 83 SER C C 173.86 0.4000 1 850 96 83 SER CA C 57.41 0.4000 1 851 96 83 SER CB C 66.67 0.4000 1 852 96 83 SER N N 114.17 0.4000 1 853 97 84 SER H H 8.57 0.0300 1 854 97 84 SER HA H 4.35 0.0300 1 855 97 84 SER HB2 H 4.31 0.0300 2 856 97 84 SER HB3 H 1.55 0.0300 2 857 97 84 SER C C 173.66 0.4000 1 858 97 84 SER CA C 57.99 0.4000 1 859 97 84 SER CB C 66.22 0.4000 1 860 97 84 SER N N 121.05 0.4000 1 861 98 85 GLN H H 8.78 0.0300 1 862 98 85 GLN HA H 4.21 0.0300 1 863 98 85 GLN HB2 H 1.75 0.0300 2 864 98 85 GLN HB3 H 1.42 0.0300 2 865 98 85 GLN HE21 H 7.20 0.0300 2 866 98 85 GLN HE22 H 7.25 0.0300 2 867 98 85 GLN HG2 H 2.06 0.0300 2 868 98 85 GLN HG3 H 1.94 0.0300 2 869 98 85 GLN C C 175.04 0.4000 1 870 98 85 GLN CA C 55.02 0.4000 1 871 98 85 GLN CB C 29.67 0.4000 1 872 98 85 GLN CG C 33.48 0.4000 1 873 98 85 GLN N N 115.90 0.4000 1 874 98 85 GLN NE2 N 111.48 0.4000 1 875 99 86 MET H H 8.17 0.0300 1 876 99 86 MET HA H 4.74 0.0300 1 877 99 86 MET HB2 H 2.24 0.0300 2 878 99 86 MET HB3 H 1.95 0.0300 2 879 99 86 MET HG2 H 2.71 0.0300 2 880 99 86 MET HG3 H 2.25 0.0300 2 881 99 86 MET CA C 54.28 0.4000 1 882 99 86 MET CB C 36.63 0.4000 1 883 99 86 MET CG C 32.33 0.4000 1 884 99 86 MET N N 116.65 0.4000 1 885 100 87 TYR H H 9.74 0.0300 1 886 100 87 TYR HA H 4.93 0.0300 1 887 100 87 TYR HB2 H 3.02 0.0300 2 888 100 87 TYR HB3 H 2.21 0.0300 2 889 100 87 TYR HD1 H 7.35 0.0300 1 890 100 87 TYR HD2 H 7.35 0.0300 1 891 100 87 TYR HE1 H 6.90 0.0300 1 892 100 87 TYR HE2 H 6.90 0.0300 1 893 100 87 TYR C C 175.47 0.4000 1 894 100 87 TYR CA C 58.07 0.4000 1 895 100 87 TYR CB C 39.23 0.4000 1 896 100 87 TYR CD1 C 134.13 0.4000 1 897 100 87 TYR CE1 C 118.25 0.4000 1 898 100 87 TYR N N 123.05 0.4000 1 899 101 88 ALA H H 9.19 0.0300 1 900 101 88 ALA HA H 4.45 0.0300 1 901 101 88 ALA HB H 1.68 0.0300 1 902 101 88 ALA C C 178.38 0.4000 1 903 101 88 ALA CA C 54.10 0.4000 1 904 101 88 ALA CB C 19.99 0.4000 1 905 101 88 ALA N N 124.58 0.4000 1 906 102 89 THR H H 7.33 0.0300 1 907 102 89 THR HA H 4.78 0.0300 1 908 102 89 THR HB H 4.58 0.0300 1 909 102 89 THR HG2 H 1.29 0.0300 1 910 102 89 THR C C 173.83 0.4000 1 911 102 89 THR CA C 58.33 0.4000 1 912 102 89 THR CB C 73.14 0.4000 1 913 102 89 THR CG2 C 21.59 0.4000 1 914 102 89 THR N N 102.02 0.4000 1 915 103 90 ALA H H 8.41 0.0300 1 916 103 90 ALA HA H 3.22 0.0300 1 917 103 90 ALA HB H 0.95 0.0300 1 918 103 90 ALA C C 180.73 0.4000 1 919 103 90 ALA CA C 54.63 0.4000 1 920 103 90 ALA CB C 17.10 0.4000 1 921 103 90 ALA N N 125.30 0.4000 1 922 104 91 GLN H H 8.58 0.0300 1 923 104 91 GLN HA H 3.92 0.0300 1 924 104 91 GLN HB2 H 2.06 0.0300 2 925 104 91 GLN HB3 H 1.92 0.0300 2 926 104 91 GLN HE21 H 6.87 0.0300 2 927 104 91 GLN HE22 H 7.45 0.0300 2 928 104 91 GLN HG2 H 2.40 0.0300 2 929 104 91 GLN HG3 H 2.40 0.0300 2 930 104 91 GLN C C 178.60 0.4000 1 931 104 91 GLN CA C 59.49 0.4000 1 932 104 91 GLN CB C 27.79 0.4000 1 933 104 91 GLN CG C 33.84 0.4000 1 934 104 91 GLN N N 119.29 0.4000 1 935 104 91 GLN NE2 N 112.00 0.4000 1 936 105 92 SER H H 8.03 0.0300 1 937 105 92 SER HA H 4.19 0.0300 1 938 105 92 SER HB2 H 4.06 0.0300 2 939 105 92 SER HB3 H 4.06 0.0300 2 940 105 92 SER C C 176.93 0.4000 1 941 105 92 SER CA C 61.49 0.4000 1 942 105 92 SER CB C 62.44 0.4000 1 943 105 92 SER N N 116.12 0.4000 1 944 106 93 ARG H H 7.30 0.0300 1 945 106 93 ARG HA H 2.63 0.0300 1 946 106 93 ARG C C 177.29 0.4000 1 947 106 93 ARG CA C 58.67 0.4000 1 948 106 93 ARG N N 122.95 0.4000 1 949 107 94 GLU H H 7.70 0.0300 1 950 107 94 GLU HA H 3.72 0.0300 1 951 107 94 GLU HB2 H 2.11 0.0300 2 952 107 94 GLU HB3 H 2.02 0.0300 2 953 107 94 GLU HG2 H 2.26 0.0300 2 954 107 94 GLU HG3 H 2.26 0.0300 2 955 107 94 GLU C C 179.73 0.4000 1 956 107 94 GLU CA C 59.10 0.4000 1 957 107 94 GLU CB C 28.57 0.4000 1 958 107 94 GLU CG C 36.26 0.4000 1 959 107 94 GLU N N 119.37 0.4000 1 960 108 95 THR H H 7.62 0.0300 1 961 108 95 THR HA H 3.95 0.0300 1 962 108 95 THR HB H 4.24 0.0300 1 963 108 95 THR HG2 H 1.25 0.0300 1 964 108 95 THR C C 176.61 0.4000 1 965 108 95 THR CA C 65.94 0.4000 1 966 108 95 THR CB C 68.30 0.4000 1 967 108 95 THR CG2 C 22.36 0.4000 1 968 108 95 THR N N 116.83 0.4000 1 969 109 96 GLY H H 7.61 0.0300 1 970 109 96 GLY HA2 H 4.18 0.0300 2 971 109 96 GLY HA3 H 3.96 0.0300 2 972 109 96 GLY C C 175.59 0.4000 1 973 109 96 GLY CA C 47.86 0.4000 1 974 109 96 GLY N N 112.23 0.4000 1 975 110 97 ILE H H 7.96 0.0300 1 976 110 97 ILE HA H 2.82 0.0300 1 977 110 97 ILE HB H 1.41 0.0300 1 978 110 97 ILE HD1 H -0.21 0.0300 1 979 110 97 ILE HG12 H 0.92 0.0300 2 980 110 97 ILE HG13 H 0.92 0.0300 2 981 110 97 ILE HG2 H 0.32 0.0300 1 982 110 97 ILE C C 177.32 0.4000 1 983 110 97 ILE CA C 65.87 0.4000 1 984 110 97 ILE CB C 37.25 0.4000 1 985 110 97 ILE CD1 C 14.37 0.4000 1 986 110 97 ILE CG1 C 28.86 0.4000 1 987 110 97 ILE CG2 C 13.53 0.4000 1 988 110 97 ILE N N 123.97 0.4000 1 989 111 98 ALA H H 7.55 0.0300 1 990 111 98 ALA HA H 3.84 0.0300 1 991 111 98 ALA HB H 1.42 0.0300 1 992 111 98 ALA C C 180.58 0.4000 1 993 111 98 ALA CA C 55.00 0.4000 1 994 111 98 ALA CB C 17.60 0.4000 1 995 111 98 ALA N N 119.84 0.4000 1 996 112 99 SER H H 8.10 0.0300 1 997 112 99 SER HA H 4.28 0.0300 1 998 112 99 SER HB2 H 4.08 0.0300 2 999 112 99 SER HB3 H 4.18 0.0300 2 1000 112 99 SER C C 177.86 0.4000 1 1001 112 99 SER CA C 61.72 0.4000 1 1002 112 99 SER CB C 62.94 0.4000 1 1003 112 99 SER N N 114.65 0.4000 1 1004 113 100 VAL H H 8.46 0.0300 1 1005 113 100 VAL HA H 3.58 0.0300 1 1006 113 100 VAL HB H 2.58 0.0300 1 1007 113 100 VAL HG1 H 1.21 0.0300 2 1008 113 100 VAL HG2 H 1.35 0.0300 2 1009 113 100 VAL C C 177.95 0.4000 1 1010 113 100 VAL CA C 67.56 0.4000 1 1011 113 100 VAL CB C 30.95 0.4000 1 1012 113 100 VAL CG1 C 22.84 0.4000 1 1013 113 100 VAL CG2 C 25.41 0.4000 1 1014 113 100 VAL N N 126.00 0.4000 1 1015 114 101 LYS H H 8.55 0.0300 1 1016 114 101 LYS HA H 3.92 0.0300 1 1017 114 101 LYS HB2 H 1.76 0.0300 2 1018 114 101 LYS HB3 H 1.76 0.0300 2 1019 114 101 LYS HD2 H 1.49 0.0300 2 1020 114 101 LYS HD3 H 1.36 0.0300 2 1021 114 101 LYS HE2 H 2.52 0.0300 2 1022 114 101 LYS HE3 H 2.30 0.0300 2 1023 114 101 LYS HG2 H 1.50 0.0300 2 1024 114 101 LYS HG3 H 1.50 0.0300 2 1025 114 101 LYS C C 179.14 0.4000 1 1026 114 101 LYS CA C 59.85 0.4000 1 1027 114 101 LYS CB C 33.17 0.4000 1 1028 114 101 LYS CD C 30.46 0.4000 1 1029 114 101 LYS CE C 41.91 0.4000 1 1030 114 101 LYS CG C 25.34 0.4000 1 1031 114 101 LYS N N 121.24 0.4000 1 1032 115 102 ALA H H 7.74 0.0300 1 1033 115 102 ALA HA H 4.22 0.0300 1 1034 115 102 ALA HB H 1.47 0.0300 1 1035 115 102 ALA C C 179.36 0.4000 1 1036 115 102 ALA CA C 54.14 0.4000 1 1037 115 102 ALA CB C 19.53 0.4000 1 1038 115 102 ALA N N 117.03 0.4000 1 1039 116 103 ASN H H 8.02 0.0300 1 1040 116 103 ASN HA H 4.81 0.0300 1 1041 116 103 ASN HB2 H 2.46 0.0300 2 1042 116 103 ASN HB3 H 2.33 0.0300 2 1043 116 103 ASN C C 176.14 0.4000 1 1044 116 103 ASN CA C 54.54 0.4000 1 1045 116 103 ASN CB C 41.14 0.4000 1 1046 116 103 ASN N N 112.02 0.4000 1 1047 117 104 GLY H H 8.76 0.0300 1 1048 117 104 GLY HA2 H 3.92 0.0300 2 1049 117 104 GLY HA3 H 3.68 0.0300 2 1050 117 104 GLY C C 171.57 0.4000 1 1051 117 104 GLY CA C 47.00 0.4000 1 1052 117 104 GLY N N 109.28 0.4000 1 1053 118 105 THR H H 7.02 0.0300 1 1054 118 105 THR HA H 4.62 0.0300 1 1055 118 105 THR HB H 4.29 0.0300 1 1056 118 105 THR HG2 H 1.37 0.0300 1 1057 118 105 THR C C 175.29 0.4000 1 1058 118 105 THR CA C 60.46 0.4000 1 1059 118 105 THR CB C 69.13 0.4000 1 1060 118 105 THR CG2 C 22.18 0.4000 1 1061 118 105 THR N N 101.92 0.4000 1 1062 119 106 SER H H 7.79 0.0300 1 1063 119 106 SER HA H 4.21 0.0300 1 1064 119 106 SER HB2 H 3.85 0.0300 2 1065 119 106 SER HB3 H 3.85 0.0300 2 1066 119 106 SER C C 175.82 0.4000 1 1067 119 106 SER CA C 59.89 0.4000 1 1068 119 106 SER CB C 63.71 0.4000 1 1069 119 106 SER N N 116.50 0.4000 1 1070 120 107 GLN H H 9.03 0.0300 1 1071 120 107 GLN HA H 4.21 0.0300 1 1072 120 107 GLN HB2 H 2.00 0.0300 2 1073 120 107 GLN HB3 H 2.40 0.0300 2 1074 120 107 GLN HE21 H 6.83 0.0300 2 1075 120 107 GLN HE22 H 7.59 0.0300 2 1076 120 107 GLN HG2 H 2.54 0.0300 2 1077 120 107 GLN HG3 H 2.45 0.0300 2 1078 120 107 GLN C C 175.75 0.4000 1 1079 120 107 GLN CA C 56.27 0.4000 1 1080 120 107 GLN CB C 29.04 0.4000 1 1081 120 107 GLN CG C 33.93 0.4000 1 1082 120 107 GLN N N 126.36 0.4000 1 1083 120 107 GLN NE2 N 111.70 0.4000 1 1084 121 108 THR H H 8.52 0.0300 1 1085 121 108 THR HA H 4.25 0.0300 1 1086 121 108 THR HB H 4.26 0.0300 1 1087 121 108 THR HG2 H 1.19 0.0300 1 1088 121 108 THR C C 173.01 0.4000 1 1089 121 108 THR CA C 63.74 0.4000 1 1090 121 108 THR CB C 69.10 0.4000 1 1091 121 108 THR CG2 C 22.29 0.4000 1 1092 121 108 THR N N 119.46 0.4000 1 1093 122 109 VAL H H 8.72 0.0300 1 1094 122 109 VAL HA H 4.79 0.0300 1 1095 122 109 VAL HB H 2.02 0.0300 1 1096 122 109 VAL HG1 H 0.79 0.0300 2 1097 122 109 VAL HG2 H 0.70 0.0300 2 1098 122 109 VAL C C 175.65 0.4000 1 1099 122 109 VAL CA C 61.02 0.4000 1 1100 122 109 VAL CB C 34.21 0.4000 1 1101 122 109 VAL CG1 C 21.16 0.4000 1 1102 122 109 VAL CG2 C 20.65 0.4000 1 1103 122 109 VAL N N 127.88 0.4000 1 1104 123 110 LYS H H 9.45 0.0300 1 1105 123 110 LYS HA H 4.53 0.0300 1 1106 123 110 LYS HB2 H 1.91 0.0300 2 1107 123 110 LYS HB3 H 1.91 0.0300 2 1108 123 110 LYS HD2 H 1.51 0.0300 2 1109 123 110 LYS HD3 H 1.31 0.0300 2 1110 123 110 LYS HE2 H 2.39 0.0300 2 1111 123 110 LYS HE3 H 1.94 0.0300 2 1112 123 110 LYS HG2 H 1.26 0.0300 2 1113 123 110 LYS HG3 H 1.26 0.0300 2 1114 123 110 LYS C C 174.33 0.4000 1 1115 123 110 LYS CA C 55.49 0.4000 1 1116 123 110 LYS CB C 32.87 0.4000 1 1117 123 110 LYS CD C 29.34 0.4000 1 1118 123 110 LYS CE C 41.59 0.4000 1 1119 123 110 LYS CG C 25.10 0.4000 1 1120 123 110 LYS N N 128.88 0.4000 1 1121 124 111 ASP H H 8.98 0.0300 1 1122 124 111 ASP HA H 4.85 0.0300 1 1123 124 111 ASP HB2 H 3.09 0.0300 2 1124 124 111 ASP HB3 H 2.51 0.0300 2 1125 124 111 ASP C C 176.78 0.4000 1 1126 124 111 ASP CA C 53.32 0.4000 1 1127 124 111 ASP CB C 40.34 0.4000 1 1128 124 111 ASP N N 125.24 0.4000 1 1129 125 112 ASN H H 9.05 0.0300 1 1130 125 112 ASN HA H 5.28 0.0300 1 1131 125 112 ASN HB2 H 3.27 0.0300 2 1132 125 112 ASN HB3 H 2.86 0.0300 2 1133 125 112 ASN HD21 H 6.85 0.0300 2 1134 125 112 ASN HD22 H 7.49 0.0300 2 1135 125 112 ASN C C 177.44 0.4000 1 1136 125 112 ASN CA C 52.54 0.4000 1 1137 125 112 ASN CB C 38.60 0.4000 1 1138 125 112 ASN N N 126.39 0.4000 1 1139 125 112 ASN ND2 N 111.75 0.4000 1 1140 126 113 THR H H 8.67 0.0300 1 1141 126 113 THR HA H 4.21 0.0300 1 1142 126 113 THR HB H 4.46 0.0300 1 1143 126 113 THR HG2 H 1.37 0.0300 1 1144 126 113 THR C C 175.39 0.4000 1 1145 126 113 THR CA C 64.20 0.4000 1 1146 126 113 THR CB C 70.09 0.4000 1 1147 126 113 THR CG2 C 22.60 0.4000 1 1148 126 113 THR N N 111.53 0.4000 1 1149 127 114 GLY H H 8.50 0.0300 1 1150 127 114 GLY HA2 H 4.01 0.0300 2 1151 127 114 GLY HA3 H 3.97 0.0300 2 1152 127 114 GLY C C 174.09 0.4000 1 1153 127 114 GLY CA C 45.36 0.4000 1 1154 127 114 GLY N N 110.68 0.4000 1 1155 128 115 SER H H 8.02 0.0300 1 1156 128 115 SER HA H 4.51 0.0300 1 1157 128 115 SER HB2 H 3.88 0.0300 2 1158 128 115 SER HB3 H 3.88 0.0300 2 1159 128 115 SER C C 174.43 0.4000 1 1160 128 115 SER CA C 58.16 0.4000 1 1161 128 115 SER CB C 64.10 0.4000 1 1162 128 115 SER N N 114.96 0.4000 1 1163 129 116 ASN H H 8.06 0.0300 1 1164 129 116 ASN N N 121.83 0.4000 1 stop_ save_ save_Amide_N-NOESY _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_Amide_N-NOESY >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode Amide_N-NOESY >> _Spectral_peak_list.Entry_ID 15943 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 9 >> _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> 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.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 HN . 3607.614 . . . 15943 1 >> 2 N 15 N . 2919.708 . . . 15943 1 >> 3 H 1 H . 11160.714 . . . 15943 1 >> >> stop_ >> >> loop_ >> _Peak_general_char.Peak_ID >> _Peak_general_char.Intensity_val >> _Peak_general_char.Intensity_val_err >> _Peak_general_char.Measurement_method >> _Peak_general_char.Entry_ID >> _Peak_general_char.Spectral_peak_list_ID >> >> 1 1.03E7 . volume 15943 1 >> 2 9110000.0 . volume 15943 1 >> 3 8640000.0 . volume 15943 1 >> 4 9030000.0 . volume 15943 1 >> 5 1.68E7 . volume 15943 1 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 119.732 . . . . . . . . . . . . . 15943 1 >> 1 2 8.231 . . . . . . . . . . . . . 15943 1 >> 1 3 7.849 . . . . . . . . . . . . . 15943 1 >> 2 1 126.019 . . . . . . . . . . . . . 15943 1 >> 2 2 8.265 . . . . . . . . . . . . . 15943 1 >> 2 3 8.44 . . . . . . . . . . . . . 15943 1 >> 3 1 126.019 . . . . . . . . . . . . . 15943 1 >> 3 2 5.885 . . . . . . . . . . . . . 15943 1 >> 3 3 8.425 . . . . . . . . . . . . . 15943 1 >> 4 1 126.019 . . . . . . . . . . . . . 15943 1 >> 4 2 0.637 . . . . . . . . . . . . . 15943 1 >> 4 3 8.455 . . . . . . . . . . . . . 15943 1 >> 5 1 124.53 . . . . . . . . . . . . . 15943 1 >> 5 2 7.917 . . . . . . . . . . . . . 15943 1 >> 5 3 8.472 . . . . . . . . . . . . . 15943 1 >> >> stop_ >> >> loop_ >> _Assigned_peak_chem_shift.Peak_ID >> _Assigned_peak_chem_shift.Spectral_dim_ID >> _Assigned_peak_chem_shift.Peak_contribution_ID >> _Assigned_peak_chem_shift.Set_ID >> _Assigned_peak_chem_shift.Magnetization_linkage_ID >> _Assigned_peak_chem_shift.Assembly_atom_ID >> _Assigned_peak_chem_shift.Val >> _Assigned_peak_chem_shift.Figure_of_merit >> _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID >> _Assigned_peak_chem_shift.Atom_chem_shift_ID >> _Assigned_peak_chem_shift.Entity_assembly_ID >> _Assigned_peak_chem_shift.Entity_ID >> _Assigned_peak_chem_shift.Comp_index_ID >> _Assigned_peak_chem_shift.Comp_ID >> _Assigned_peak_chem_shift.Atom_ID >> _Assigned_peak_chem_shift.Auth_atom_peak_num >> _Assigned_peak_chem_shift.Auth_entity_ID >> _Assigned_peak_chem_shift.Auth_seq_ID >> _Assigned_peak_chem_shift.Auth_comp_ID >> _Assigned_peak_chem_shift.Auth_atom_ID >> _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID >> _Assigned_peak_chem_shift.Resonance_ID >> _Assigned_peak_chem_shift.Details >> _Assigned_peak_chem_shift.Entry_ID >> _Assigned_peak_chem_shift.Spectral_peak_list_ID >> >> 1 1 . . . . 119.732 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 1 2 . . . . 8.231 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 2 1 . . . . 126.019 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 2 2 . . . . 8.265 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 3 1 . . . . 126.019 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 3 2 . . . . 5.885 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 4 1 . . . . 126.019 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 4 2 . . . . 0.637 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 5 1 . . . . 124.53 . . . . . . . . 0 . . . . 1 . . 15943 1 >> 5 2 . . . . 7.917 . . . . . . . . 0 . . . . 1 . . 15943 1 >> >> stop_ >> >>save_ >> ; save_ save_Aliphatic_C-CNOESY _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H Aliphatics 2 C Aliphatics 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_Aliphatic_C-CNOESY >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode Aliphatic_C-CNOESY >> _Spectral_peak_list.Entry_ID 15943 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _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 1H-13C NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> 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.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 Aliphatics . 6009.615 . . . 15943 2 >> 2 C 13 Aliphatics . 13071.895 . . . 15943 2 >> 3 H 1 H . 11198.208 . . . 15943 2 >> >> stop_ >> >> loop_ >> _Peak_general_char.Peak_ID >> _Peak_general_char.Intensity_val >> _Peak_general_char.Intensity_val_err >> _Peak_general_char.Measurement_method >> _Peak_general_char.Entry_ID >> _Peak_general_char.Spectral_peak_list_ID >> >> 1 1.03E7 . volume 15943 2 >> 2 1.65E7 . volume 15943 2 >> 3 2.54E7 . volume 15943 2 >> 4 3.21E7 . volume 15943 2 >> 5 8900000.0 . volume 15943 2 >> 6 3.69E7 . volume 15943 2 >> 7 2.69E7 . volume 15943 2 >> 8 8000000.0 . volume 15943 2 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 45.239 . . . . . . . . . . . . . 15943 2 >> 1 2 0.874 . . . . . . . . . . . . . 15943 2 >> 1 3 3.928 . . . . . . . . . . . . . 15943 2 >> 2 1 32.713 . . . . . . . . . . . . . 15943 2 >> 2 2 1.44 . . . . . . . . . . . . . 15943 2 >> 2 3 2.055 . . . . . . . . . . . . . 15943 2 >> 3 1 21.287 . . . . . . . . . . . . . 15943 2 >> 3 2 1.463 . . . . . . . . . . . . . 15943 2 >> 3 3 0.866 . . . . . . . . . . . . . 15943 2 >> 4 1 21.287 . . . . . . . . . . . . . 15943 2 >> 4 2 2.012 . . . . . . . . . . . . . 15943 2 >> 4 3 0.864 . . . . . . . . . . . . . 15943 2 >> 5 1 21.287 . . . . . . . . . . . . . 15943 2 >> 5 2 4.315 . . . . . . . . . . . . . 15943 2 >> 5 3 0.866 . . . . . . . . . . . . . 15943 2 >> 6 1 20.831 . . . . . . . . . . . . . 15943 2 >> 6 2 1.29 . . . . . . . . . . . . . 15943 2 >> 6 3 0.886 . . . . . . . . . . . . . 15943 2 >> 7 1 20.831 . . . . . . . . . . . . . 15943 2 >> 7 2 1.449 . . . . . . . . . . . . . 15943 2 >> 7 3 0.888 . . . . . . . . . . . . . 15943 2 >> 8 1 60.774 . . . . . . . . . . . . . 15943 2 >> 8 2 8.134 . . . . . . . . . . . . . 15943 2 >> 8 3 4.192 . . . . . . . . . . . . . 15943 2 >> >> stop_ >> >> loop_ >> _Assigned_peak_chem_shift.Peak_ID >> _Assigned_peak_chem_shift.Spectral_dim_ID >> _Assigned_peak_chem_shift.Peak_contribution_ID >> _Assigned_peak_chem_shift.Set_ID >> _Assigned_peak_chem_shift.Magnetization_linkage_ID >> _Assigned_peak_chem_shift.Assembly_atom_ID >> _Assigned_peak_chem_shift.Val >> _Assigned_peak_chem_shift.Figure_of_merit >> _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID >> _Assigned_peak_chem_shift.Atom_chem_shift_ID >> _Assigned_peak_chem_shift.Entity_assembly_ID >> _Assigned_peak_chem_shift.Entity_ID >> _Assigned_peak_chem_shift.Comp_index_ID >> _Assigned_peak_chem_shift.Comp_ID >> _Assigned_peak_chem_shift.Atom_ID >> _Assigned_peak_chem_shift.Auth_atom_peak_num >> _Assigned_peak_chem_shift.Auth_entity_ID >> _Assigned_peak_chem_shift.Auth_seq_ID >> _Assigned_peak_chem_shift.Auth_comp_ID >> _Assigned_peak_chem_shift.Auth_atom_ID >> _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID >> _Assigned_peak_chem_shift.Resonance_ID >> _Assigned_peak_chem_shift.Details >> _Assigned_peak_chem_shift.Entry_ID >> _Assigned_peak_chem_shift.Spectral_peak_list_ID >> >> 1 1 . . . . 45.239 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 1 2 . . . . 0.874 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 2 1 . . . . 32.713 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 2 2 . . . . 1.44 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 3 1 . . . . 21.287 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 3 2 . . . . 1.463 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 4 1 . . . . 21.287 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 4 2 . . . . 2.012 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 5 1 . . . . 21.287 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 5 2 . . . . 4.315 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 6 1 . . . . 20.831 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 6 2 . . . . 1.29 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 7 1 . . . . 20.831 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 7 2 . . . . 1.449 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 8 1 . . . . 60.774 . . . . . . . . 0 . . . . 1 . . 15943 2 >> 8 2 . . . . 8.134 . . . . . . . . 0 . . . . 1 . . 15943 2 >> >> stop_ >> >>save_ >> ; save_ save_Aromatic_C-NOESY _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H Aromatics 2 C Aromatics 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_Aromatic_C-NOESY >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode Aromatic_C-NOESY >> _Spectral_peak_list.Entry_ID 15943 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _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 1H-13C NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format . >> _Spectral_peak_list.Text_data . >> >> 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.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 Aromatics . 2005.441 . . . 15943 3 >> 2 C 13 Aromatics . 5434.783 . . . 15943 3 >> 3 H 1 H . 11198.208 . . . 15943 3 >> >> stop_ >> >> loop_ >> _Peak_general_char.Peak_ID >> _Peak_general_char.Intensity_val >> _Peak_general_char.Intensity_val_err >> _Peak_general_char.Measurement_method >> _Peak_general_char.Entry_ID >> _Peak_general_char.Spectral_peak_list_ID >> >> 1 5.32E7 . volume 15943 3 >> 2 2.25E8 . volume 15943 3 >> 3 1.47E7 . volume 15943 3 >> 4 1.84E7 . volume 15943 3 >> 5 1.73E7 . volume 15943 3 >> 6 1.38E7 . volume 15943 3 >> 7 1.89E7 . volume 15943 3 >> 8 1.89E8 . volume 15943 3 >> 9 4.85E7 . volume 15943 3 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 118.986 . . . . . . . . . . . . . 15943 3 >> 1 2 7.241 . . . . . . . . . . . . . 15943 3 >> 1 3 6.914 . . . . . . . . . . . . . 15943 3 >> 2 1 118.986 . . . . . . . . . . . . . 15943 3 >> 2 2 6.918 . . . . . . . . . . . . . 15943 3 >> 2 3 6.913 . . . . . . . . . . . . . 15943 3 >> 3 1 133.804 . . . . . . . . . . . . . 15943 3 >> 3 2 3.356 . . . . . . . . . . . . . 15943 3 >> 3 3 7.241 . . . . . . . . . . . . . 15943 3 >> 4 1 133.804 . . . . . . . . . . . . . 15943 3 >> 4 2 2.804 . . . . . . . . . . . . . 15943 3 >> 4 3 7.241 . . . . . . . . . . . . . 15943 3 >> 5 1 133.804 . . . . . . . . . . . . . 15943 3 >> 5 2 4.044 . . . . . . . . . . . . . 15943 3 >> 5 3 7.241 . . . . . . . . . . . . . 15943 3 >> 6 1 133.804 . . . . . . . . . . . . . 15943 3 >> 6 2 4.868 . . . . . . . . . . . . . 15943 3 >> 6 3 7.24 . . . . . . . . . . . . . 15943 3 >> 7 1 133.804 . . . . . . . . . . . . . 15943 3 >> 7 2 1.224 . . . . . . . . . . . . . 15943 3 >> 7 3 7.238 . . . . . . . . . . . . . 15943 3 >> 8 1 133.804 . . . . . . . . . . . . . 15943 3 >> 8 2 7.258 . . . . . . . . . . . . . 15943 3 >> 8 3 7.239 . . . . . . . . . . . . . 15943 3 >> 9 1 133.804 . . . . . . . . . . . . . 15943 3 >> 9 2 6.918 . . . . . . . . . . . . . 15943 3 >> 9 3 7.24 . . . . . . . . . . . . . 15943 3 >> >> stop_ >> >> loop_ >> _Assigned_peak_chem_shift.Peak_ID >> _Assigned_peak_chem_shift.Spectral_dim_ID >> _Assigned_peak_chem_shift.Peak_contribution_ID >> _Assigned_peak_chem_shift.Set_ID >> _Assigned_peak_chem_shift.Magnetization_linkage_ID >> _Assigned_peak_chem_shift.Assembly_atom_ID >> _Assigned_peak_chem_shift.Val >> _Assigned_peak_chem_shift.Figure_of_merit >> _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID >> _Assigned_peak_chem_shift.Atom_chem_shift_ID >> _Assigned_peak_chem_shift.Entity_assembly_ID >> _Assigned_peak_chem_shift.Entity_ID >> _Assigned_peak_chem_shift.Comp_index_ID >> _Assigned_peak_chem_shift.Comp_ID >> _Assigned_peak_chem_shift.Atom_ID >> _Assigned_peak_chem_shift.Auth_atom_peak_num >> _Assigned_peak_chem_shift.Auth_entity_ID >> _Assigned_peak_chem_shift.Auth_seq_ID >> _Assigned_peak_chem_shift.Auth_comp_ID >> _Assigned_peak_chem_shift.Auth_atom_ID >> _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID >> _Assigned_peak_chem_shift.Resonance_ID >> _Assigned_peak_chem_shift.Details >> _Assigned_peak_chem_shift.Entry_ID >> _Assigned_peak_chem_shift.Spectral_peak_list_ID >> >> 1 1 . . . . 118.986 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 1 2 . . . . 7.241 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 2 1 . . . . 118.986 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 2 2 . . . . 6.918 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 3 1 . . . . 133.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 3 2 . . . . 3.356 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 4 1 . . . . 133.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 4 2 . . . . 2.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 5 1 . . . . 133.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 5 2 . . . . 4.044 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 6 1 . . . . 133.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 6 2 . . . . 4.868 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 7 1 . . . . 133.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 7 2 . . . . 1.224 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 8 1 . . . . 133.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 8 2 . . . . 7.258 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 9 1 . . . . 133.804 . . . . . . . . 0 . . . . 1 . . 15943 3 >> 9 2 . . . . 6.918 . . . . . . . . 0 . . . . 1 . . 15943 3 >> >> stop_ >> >>save_ >> ; save_