data_15770 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shifts for the Myxococcus xanthus CarS1 antirepressor protein ; _BMRB_accession_number 15770 _BMRB_flat_file_name bmr15770.str _Entry_type original _Submission_date 2008-05-13 _Accession_date 2008-05-13 _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 Jimenez 'M. Angeles' . . 2 Gonzalez Carlos . . 3 Padmanabhan S. . . 4 Leon Esther . . 5 Navarro-Aviles Gloria . . 6 Elias-Arnanz Montserrat . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 970 "13C chemical shifts" 371 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-21 update BMRB 'added PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2009-01-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone and side chain resonance assignments of a Myxococcus xanthus anti-repressor with no known sequence homologues' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636942 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leon Esther . . 2 Gonzalez Carlos . . 3 Elias-Arnanz Montserrat . . 4 Padmanabhan S. . . 5 Jimenez 'M. Angeles' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37 _Page_last 40 _Year 2009 _Details . loop_ _Keyword antirepressor NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CarS1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CarS1 $CarS1 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_CarS1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CarS1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function antirepressor stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MIQDPSLIICHDVDGAPVRI GAKVKVVPHSEDGTISQRFL GQTGIVVGLVFDDPATQYPD DPLIQVLVEGLGEDLFFPEE LELAPE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ILE 23 GLN 24 ASP 25 PRO 26 SER 27 LEU 28 ILE 29 ILE 30 CYS 31 HIS 32 ASP 33 VAL 34 ASP 35 GLY 36 ALA 37 PRO 38 VAL 39 ARG 40 ILE 41 GLY 42 ALA 43 LYS 44 VAL 45 LYS 46 VAL 47 VAL 48 PRO 49 HIS 50 SER 51 GLU 52 ASP 53 GLY 54 THR 55 ILE 56 SER 57 GLN 58 ARG 59 PHE 60 LEU 61 GLY 62 GLN 63 THR 64 GLY 65 ILE 66 VAL 67 VAL 68 GLY 69 LEU 70 VAL 71 PHE 72 ASP 73 ASP 74 PRO 75 ALA 76 THR 77 GLN 78 TYR 79 PRO 80 ASP 81 ASP 82 PRO 83 LEU 84 ILE 85 GLN 86 VAL 87 LEU 88 VAL 89 GLU 90 GLY 91 LEU 92 GLY 93 GLU 94 ASP 95 LEU 96 PHE 97 PHE 98 PRO 99 GLU 100 GLU 101 LEU 102 GLU 103 LEU 104 ALA 105 PRO 106 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KSS "Nmr Structure Of Myxococcus Xanthus Antirepressor Cars1" 100.00 106 100.00 100.00 1.10e-67 EMBL CAA50383 "carS [Myxococcus xanthus]" 81.13 111 100.00 100.00 9.25e-53 GB ABF92626 "carotenogenesis protein carS [Myxococcus xanthus DK 1622]" 81.13 111 100.00 100.00 9.25e-53 REF WP_011554097 "antirepressor protein CarS [Myxococcus xanthus]" 81.13 111 100.00 100.00 9.25e-53 SP Q06911 "RecName: Full=Antirepressor protein CarS" 81.13 111 100.00 100.00 9.25e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CarS1 'Myxococcus xanthus' 34 Bacteria . Myxococcus xanthus 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 $CarS1 'recombinant technology' . Escherichia coli . pET15b 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 $CarS1 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarS1 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % '[U-99% 2H]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarS1 1 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarS1 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarS1 1 mM 'natural abundance' D2O 100 % '[U-99% 2H]' 'sodium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' DSS 0.2 mM 'natural abundance' 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' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_3D_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HA(CA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)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-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_5 save_ save_2D_1H-1H_TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_5 save_ save_2D_1H-1H_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 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' 50 2 mM pH 6.5 0.1 pH pressure 1 . atm temperature 298.4 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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' '3D CBCANH' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '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 CarS1 _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 1 1 MET HE H 2.02 0.02 5 2 1 1 MET CE C 17.1 0.2 5 3 2 2 GLY HA2 H 3.82 0.02 2 4 2 2 GLY HA3 H 3.82 0.02 2 5 2 2 GLY CA C 45.5 0.2 1 6 3 3 SER H H 8.24 0.02 1 7 3 3 SER HA H 4.33 0.02 1 8 3 3 SER HB2 H 3.80 0.02 2 9 3 3 SER HB3 H 3.80 0.02 2 10 3 3 SER C C 170.3 0.2 1 11 3 3 SER CA C 59.1 0.2 1 12 3 3 SER CB C 63.7 0.2 1 13 3 3 SER N N 116.1 0.2 1 14 11 11 SER CA C 58.5 0.2 1 15 11 11 SER CB C 63.9 0.2 1 16 12 12 SER H H 8.49 0.02 1 17 12 12 SER HA H 4.45 0.02 1 18 12 12 SER HB2 H 3.88 0.02 2 19 12 12 SER HB3 H 3.88 0.02 2 20 12 12 SER C C 173.1 0.2 1 21 12 12 SER CA C 58.8 0.2 1 22 12 12 SER CB C 63.8 0.2 1 23 12 12 SER N N 118.1 0.2 1 24 13 13 GLY H H 8.39 0.02 1 25 13 13 GLY HA2 H 3.96 0.02 2 26 13 13 GLY HA3 H 3.96 0.02 2 27 13 13 GLY C C 173.3 0.2 1 28 13 13 GLY CA C 45.3 0.2 1 29 13 13 GLY N N 110.8 0.2 1 30 14 14 LEU H H 8.05 0.02 1 31 14 14 LEU HA H 4.34 0.02 1 32 14 14 LEU HB2 H 1.54 0.02 2 33 14 14 LEU HB3 H 1.54 0.02 2 34 14 14 LEU HD1 H 0.80 0.02 2 35 14 14 LEU HD2 H 0.85 0.02 2 36 14 14 LEU HG H 1.53 0.02 1 37 14 14 LEU C C 172.2 0.2 1 38 14 14 LEU CA C 55.1 0.2 1 39 14 14 LEU CB C 42.4 0.2 1 40 14 14 LEU CD1 C 23.7 0.2 1 41 14 14 LEU CD2 C 24.7 0.2 1 42 14 14 LEU CG C 27.0 0.2 1 43 14 14 LEU N N 121.6 0.2 1 44 15 15 VAL H H 8.01 0.02 1 45 15 15 VAL HA H 4.39 0.02 1 46 15 15 VAL HB H 2.03 0.02 1 47 15 15 VAL HG1 H 0.88 0.02 2 48 15 15 VAL HG2 H 0.88 0.02 2 49 15 15 VAL C C 175.3 0.2 1 50 15 15 VAL CA C 59.7 0.2 1 51 15 15 VAL CB C 32.8 0.2 1 52 15 15 VAL CG1 C 20.9 0.2 1 53 15 15 VAL CG2 C 18.5 0.2 1 54 15 15 VAL N N 121.8 0.2 1 55 16 16 PRO HA H 4.40 0.02 1 56 16 16 PRO HB2 H 1.88 0.02 2 57 16 16 PRO HB3 H 2.19 0.02 2 58 16 16 PRO HD2 H 3.62 0.02 2 59 16 16 PRO HD3 H 3.80 0.02 2 60 16 16 PRO HG2 H 1.90 0.02 2 61 16 16 PRO HG3 H 1.90 0.02 2 62 16 16 PRO CA C 63.1 0.2 1 63 16 16 PRO CB C 32.0 0.2 1 64 16 16 PRO CD C 50.8 0.2 1 65 16 16 PRO CG C 27.5 0.2 1 66 17 17 ARG H H 8.48 0.02 1 67 17 17 ARG HA H 4.25 0.02 1 68 17 17 ARG HB2 H 1.73 0.02 2 69 17 17 ARG HB3 H 1.73 0.02 2 70 17 17 ARG HD2 H 3.13 0.02 2 71 17 17 ARG HD3 H 3.13 0.02 2 72 17 17 ARG HG2 H 1.59 0.02 2 73 17 17 ARG HG3 H 1.59 0.02 2 74 17 17 ARG C C 175.1 0.2 1 75 17 17 ARG CA C 56.4 0.2 1 76 17 17 ARG CB C 30.9 0.2 1 77 17 17 ARG CD C 43.4 0.2 1 78 17 17 ARG CG C 27.0 0.2 1 79 17 17 ARG N N 121.9 0.2 1 80 18 18 GLY H H 8.57 0.02 1 81 18 18 GLY HA2 H 3.95 0.02 2 82 18 18 GLY HA3 H 3.95 0.02 2 83 18 18 GLY C C 175.3 0.2 1 84 18 18 GLY CA C 45.5 0.2 1 85 18 18 GLY N N 110.3 0.2 1 86 19 19 SER H H 8.38 0.02 1 87 19 19 SER HA H 4.49 0.02 1 88 19 19 SER HB2 H 3.81 0.02 2 89 19 19 SER HB3 H 3.85 0.02 2 90 19 19 SER CA C 58.4 0.2 1 91 19 19 SER CB C 63.9 0.2 1 92 19 19 SER N N 116.0 0.2 1 93 21 21 MET HE H 1.99 0.02 5 94 21 21 MET HG2 H 2.38 0.02 5 95 21 21 MET HG3 H 2.43 0.02 5 96 21 21 MET CE C 17.0 0.2 5 97 21 21 MET CG C 31.9 0.2 5 98 22 22 ILE HA H 4.12 0.02 1 99 22 22 ILE HB H 1.83 0.02 1 100 22 22 ILE HD1 H 0.80 0.02 1 101 22 22 ILE HG12 H 1.42 0.02 2 102 22 22 ILE HG13 H 1.12 0.02 2 103 22 22 ILE HG2 H 0.85 0.02 1 104 22 22 ILE CA C 61.1 0.2 1 105 22 22 ILE CB C 38.6 0.2 1 106 22 22 ILE CD1 C 13.1 0.2 1 107 22 22 ILE CG1 C 27.4 0.2 1 108 22 22 ILE CG2 C 17.6 0.2 1 109 23 23 GLN H H 8.37 0.02 1 110 23 23 GLN HA H 4.31 0.02 1 111 23 23 GLN HB2 H 1.96 0.02 2 112 23 23 GLN HB3 H 2.08 0.02 2 113 23 23 GLN HE21 H 6.82 0.02 2 114 23 23 GLN HE22 H 7.53 0.02 2 115 23 23 GLN HG2 H 2.31 0.02 2 116 23 23 GLN HG3 H 2.31 0.02 2 117 23 23 GLN C C 174.3 0.2 1 118 23 23 GLN CA C 55.9 0.2 1 119 23 23 GLN CB C 29.7 0.2 1 120 23 23 GLN CD C 178.6 0.2 1 121 23 23 GLN CG C 33.9 0.2 1 122 23 23 GLN N N 123.6 0.2 1 123 23 23 GLN NE2 N 112.3 0.2 1 124 24 24 ASP H H 8.07 0.02 1 125 24 24 ASP HA H 4.87 0.02 1 126 24 24 ASP HB2 H 2.54 0.02 2 127 24 24 ASP HB3 H 2.77 0.02 2 128 24 24 ASP CA C 52.4 0.2 1 129 24 24 ASP CB C 41.5 0.2 1 130 24 24 ASP N N 121.8 0.2 1 131 25 25 PRO HA H 4.40 0.02 1 132 25 25 PRO HG2 H 1.92 0.02 2 133 25 25 PRO HG3 H 1.92 0.02 2 134 25 25 PRO CA C 63.3 0.2 1 135 25 25 PRO CB C 32.0 0.2 1 136 25 25 PRO CD C 50.8 0.2 1 137 25 25 PRO CG C 27.4 0.2 1 138 26 26 SER H H 8.32 0.02 1 139 26 26 SER HA H 4.40 0.02 1 140 26 26 SER HB2 H 3.85 0.02 2 141 26 26 SER HB3 H 3.85 0.02 2 142 26 26 SER CA C 59.8 0.2 1 143 26 26 SER CB C 63.8 0.2 1 144 26 26 SER N N 116.1 0.2 1 145 28 28 ILE HB H 1.71 0.02 1 146 28 28 ILE HD1 H 0.76 0.02 1 147 28 28 ILE HG2 H 0.72 0.02 1 148 28 28 ILE CA C 60.6 0.2 1 149 28 28 ILE CB C 39.2 0.2 1 150 28 28 ILE CD1 C 13.8 0.2 1 151 28 28 ILE CG1 C 27.4 0.2 1 152 28 28 ILE CG2 C 17.7 0.2 1 153 29 29 ILE HA H 4.44 0.02 1 154 29 29 ILE HB H 1.93 0.02 1 155 29 29 ILE HD1 H 1.00 0.02 1 156 29 29 ILE HG12 H 1.32 0.02 2 157 29 29 ILE HG13 H 1.66 0.02 2 158 29 29 ILE HG2 H 0.80 0.02 1 159 29 29 ILE CA C 60.1 0.2 1 160 29 29 ILE CB C 40.3 0.2 1 161 29 29 ILE CD1 C 13.4 0.2 1 162 29 29 ILE CG1 C 27.5 0.2 1 163 29 29 ILE CG2 C 17.6 0.2 1 164 30 30 CYS H H 9.03 0.02 1 165 30 30 CYS HA H 4.99 0.02 1 166 30 30 CYS HB2 H 3.08 0.02 2 167 30 30 CYS HB3 H 3.51 0.02 2 168 30 30 CYS C C 173.7 0.2 1 169 30 30 CYS CA C 54.5 0.2 1 170 30 30 CYS CB C 41.7 0.2 1 171 30 30 CYS N N 123.4 0.2 1 172 31 31 HIS H H 7.12 0.02 1 173 31 31 HIS HA H 4.88 0.02 1 174 31 31 HIS HB2 H 3.15 0.02 2 175 31 31 HIS HB3 H 3.28 0.02 2 176 31 31 HIS C C 171.3 0.2 1 177 31 31 HIS CA C 53.8 0.2 1 178 31 31 HIS CB C 32.3 0.2 1 179 31 31 HIS N N 116.7 0.2 1 180 32 32 ASP H H 8.30 0.02 1 181 32 32 ASP HA H 4.68 0.02 1 182 32 32 ASP HB2 H 2.51 0.02 2 183 32 32 ASP HB3 H 2.64 0.02 2 184 32 32 ASP C C 175.6 0.2 1 185 32 32 ASP CA C 56.2 0.2 1 186 32 32 ASP CB C 42.0 0.2 1 187 32 32 ASP N N 116.1 0.2 1 188 33 33 VAL H H 7.94 0.02 1 189 33 33 VAL HA H 4.40 0.02 1 190 33 33 VAL HB H 1.92 0.02 1 191 33 33 VAL HG1 H 0.89 0.02 2 192 33 33 VAL HG2 H 1.03 0.02 2 193 33 33 VAL C C 175.5 0.2 1 194 33 33 VAL CA C 60.3 0.2 1 195 33 33 VAL CB C 35.8 0.2 1 196 33 33 VAL CG1 C 21.7 0.2 1 197 33 33 VAL CG2 C 21.4 0.2 1 198 33 33 VAL N N 119.1 0.2 1 199 34 34 ASP H H 8.77 0.02 1 200 34 34 ASP HA H 4.39 0.02 1 201 34 34 ASP HB2 H 2.61 0.02 2 202 34 34 ASP HB3 H 2.61 0.02 2 203 34 34 ASP C C 174.0 0.2 1 204 34 34 ASP CA C 56.1 0.2 1 205 34 34 ASP CB C 40.3 0.2 1 206 34 34 ASP N N 128.5 0.2 1 207 35 35 GLY H H 8.78 0.02 1 208 35 35 GLY HA2 H 3.54 0.02 2 209 35 35 GLY HA3 H 4.20 0.02 2 210 35 35 GLY C C 174.8 0.2 1 211 35 35 GLY CA C 44.7 0.2 1 212 35 35 GLY N N 113.1 0.2 1 213 36 36 ALA H H 7.71 0.02 1 214 36 36 ALA HA H 4.82 0.02 1 215 36 36 ALA HB H 1.61 0.02 1 216 36 36 ALA C C 172.8 0.2 1 217 36 36 ALA CA C 50.5 0.2 1 218 36 36 ALA CB C 18.7 0.2 1 219 36 36 ALA N N 122.7 0.2 1 220 37 37 PRO HA H 4.56 0.02 1 221 37 37 PRO HB2 H 2.09 0.02 2 222 37 37 PRO HB3 H 2.54 0.02 2 223 37 37 PRO HD2 H 3.55 0.02 2 224 37 37 PRO HD3 H 3.92 0.02 2 225 37 37 PRO HG2 H 2.32 0.02 2 226 37 37 PRO HG3 H 1.80 0.02 2 227 37 37 PRO CA C 64.2 0.2 1 228 37 37 PRO CB C 32.2 0.2 1 229 37 37 PRO CD C 50.5 0.2 1 230 37 37 PRO CG C 27.4 0.2 1 231 38 38 VAL H H 6.79 0.02 1 232 38 38 VAL HA H 4.49 0.02 1 233 38 38 VAL HB H 1.93 0.02 1 234 38 38 VAL HG1 H 0.81 0.02 2 235 38 38 VAL HG2 H 0.81 0.02 2 236 38 38 VAL C C 173.7 0.2 1 237 38 38 VAL CA C 58.7 0.2 1 238 38 38 VAL CB C 35.7 0.2 1 239 38 38 VAL CG1 C 21.3 0.2 1 240 38 38 VAL N N 111.6 0.2 1 241 39 39 ARG H H 7.99 0.02 1 242 39 39 ARG HA H 4.50 0.02 1 243 39 39 ARG HB2 H 1.61 0.02 2 244 39 39 ARG HB3 H 1.96 0.02 2 245 39 39 ARG HD2 H 3.17 0.02 2 246 39 39 ARG HD3 H 3.17 0.02 2 247 39 39 ARG HE H 7.22 0.02 1 248 39 39 ARG HG2 H 1.61 0.02 2 249 39 39 ARG HG3 H 1.69 0.02 2 250 39 39 ARG C C 171.1 0.2 1 251 39 39 ARG CA C 54.2 0.2 1 252 39 39 ARG CB C 31.8 0.2 1 253 39 39 ARG CD C 43.2 0.2 1 254 39 39 ARG CG C 27.1 0.2 1 255 39 39 ARG CZ C 157.9 0.2 1 256 39 39 ARG N N 121.9 0.2 1 257 39 39 ARG NE N 85.6 0.2 1 258 40 40 ILE H H 9.25 0.02 1 259 40 40 ILE HA H 3.42 0.02 1 260 40 40 ILE HB H 1.89 0.02 1 261 40 40 ILE HD1 H 0.42 0.02 1 262 40 40 ILE HG12 H 1.47 0.02 2 263 40 40 ILE HG13 H 1.47 0.02 2 264 40 40 ILE HG2 H 0.82 0.02 1 265 40 40 ILE C C 174.8 0.2 1 266 40 40 ILE CA C 61.0 0.2 1 267 40 40 ILE CB C 34.7 0.2 1 268 40 40 ILE CD1 C 8.4 0.2 1 269 40 40 ILE CG1 C 27.4 0.2 1 270 40 40 ILE CG2 C 17.7 0.2 1 271 40 40 ILE N N 121.7 0.2 1 272 41 41 GLY H H 9.14 0.02 1 273 41 41 GLY HA2 H 3.54 0.02 2 274 41 41 GLY HA3 H 4.37 0.02 2 275 41 41 GLY C C 176.9 0.2 1 276 41 41 GLY CA C 44.8 0.2 1 277 41 41 GLY N N 117.2 0.2 1 278 42 42 ALA H H 7.64 0.02 1 279 42 42 ALA HA H 4.18 0.02 1 280 42 42 ALA HB H 1.38 0.02 1 281 42 42 ALA C C 171.9 0.2 1 282 42 42 ALA CA C 52.7 0.2 1 283 42 42 ALA CB C 19.5 0.2 1 284 42 42 ALA N N 123.1 0.2 1 285 43 43 LYS H H 8.26 0.02 1 286 43 43 LYS HA H 5.09 0.02 1 287 43 43 LYS HB2 H 1.77 0.02 2 288 43 43 LYS HB3 H 1.77 0.02 2 289 43 43 LYS HD2 H 1.68 0.02 2 290 43 43 LYS HD3 H 1.68 0.02 2 291 43 43 LYS HE2 H 2.94 0.02 2 292 43 43 LYS HE3 H 2.94 0.02 2 293 43 43 LYS HG2 H 1.32 0.02 2 294 43 43 LYS HG3 H 1.56 0.02 2 295 43 43 LYS C C 174.6 0.2 1 296 43 43 LYS CA C 55.7 0.2 1 297 43 43 LYS CB C 32.8 0.2 1 298 43 43 LYS CD C 29.3 0.2 1 299 43 43 LYS CE C 42.0 0.2 1 300 43 43 LYS CG C 25.3 0.2 1 301 43 43 LYS N N 122.1 0.2 1 302 44 44 VAL H H 8.80 0.02 1 303 44 44 VAL HA H 5.11 0.02 1 304 44 44 VAL HB H 1.88 0.02 1 305 44 44 VAL HG1 H 0.51 0.02 2 306 44 44 VAL HG2 H 0.70 0.02 2 307 44 44 VAL C C 175.1 0.2 1 308 44 44 VAL CA C 58.4 0.2 1 309 44 44 VAL CB C 36.3 0.2 1 310 44 44 VAL CG1 C 18.7 0.2 1 311 44 44 VAL CG2 C 22.3 0.2 1 312 44 44 VAL N N 117.8 0.2 1 313 45 45 LYS H H 8.83 0.02 1 314 45 45 LYS HA H 5.08 0.02 1 315 45 45 LYS HB2 H 1.47 0.02 2 316 45 45 LYS HB3 H 1.61 0.02 2 317 45 45 LYS HD2 H 1.54 0.02 2 318 45 45 LYS HD3 H 1.54 0.02 2 319 45 45 LYS HE2 H 2.83 0.02 2 320 45 45 LYS HE3 H 2.83 0.02 2 321 45 45 LYS HG2 H 1.14 0.02 2 322 45 45 LYS HG3 H 1.23 0.02 2 323 45 45 LYS C C 171.6 0.2 1 324 45 45 LYS CA C 54.1 0.2 1 325 45 45 LYS CB C 35.8 0.2 1 326 45 45 LYS CD C 29.6 0.2 1 327 45 45 LYS CE C 41.9 0.2 1 328 45 45 LYS CG C 24.8 0.2 1 329 45 45 LYS N N 121.7 0.2 1 330 46 46 VAL H H 8.45 0.02 1 331 46 46 VAL HA H 4.11 0.02 1 332 46 46 VAL HB H 2.13 0.02 1 333 46 46 VAL HG1 H 0.86 0.02 2 334 46 46 VAL HG2 H 0.20 0.02 2 335 46 46 VAL C C 173.8 0.2 1 336 46 46 VAL CA C 62.6 0.2 1 337 46 46 VAL CB C 31.5 0.2 1 338 46 46 VAL CG1 C 22.2 0.2 1 339 46 46 VAL CG2 C 19.9 0.2 1 340 46 46 VAL N N 127.0 0.2 1 341 47 47 VAL HA H 4.35 0.02 1 342 47 47 VAL HB H 2.27 0.02 1 343 47 47 VAL HG1 H 0.89 0.02 2 344 47 47 VAL HG2 H 0.90 0.02 2 345 47 47 VAL CA C 60.0 0.2 1 346 47 47 VAL CB C 32.0 0.2 1 347 47 47 VAL CG1 C 18.2 0.2 1 348 47 47 VAL CG2 C 20.5 0.2 1 349 48 48 PRO HD2 H 3.70 0.02 2 350 48 48 PRO HD3 H 3.70 0.02 2 351 48 48 PRO CA C 63.7 0.2 1 352 48 48 PRO CB C 30.3 0.2 1 353 48 48 PRO CD C 50.5 0.2 1 354 49 49 HIS H H 8.43 0.02 1 355 49 49 HIS HB2 H 3.13 0.02 2 356 49 49 HIS HB3 H 3.13 0.02 2 357 49 49 HIS CA C 56.1 0.2 1 358 49 49 HIS CB C 30.3 0.2 1 359 49 49 HIS N N 120.7 0.2 1 360 50 50 SER HA H 4.65 0.02 1 361 50 50 SER CA C 58.1 0.2 1 362 50 50 SER CB C 63.9 0.2 1 363 51 51 GLU H H 9.10 0.02 1 364 51 51 GLU HA H 4.31 0.02 1 365 51 51 GLU HB2 H 1.99 0.02 2 366 51 51 GLU HB3 H 2.14 0.02 2 367 51 51 GLU HG2 H 2.32 0.02 2 368 51 51 GLU HG3 H 2.32 0.02 2 369 51 51 GLU CA C 57.6 0.2 1 370 51 51 GLU CB C 30.0 0.2 1 371 51 51 GLU CG C 36.3 0.2 1 372 51 51 GLU N N 126.1 0.2 1 373 52 52 ASP H H 8.31 0.02 1 374 52 52 ASP HA H 4.65 0.02 1 375 52 52 ASP HB2 H 2.71 0.02 2 376 52 52 ASP HB3 H 2.71 0.02 2 377 52 52 ASP C C 175.1 0.2 1 378 52 52 ASP CA C 53.8 0.2 1 379 52 52 ASP CB C 41.4 0.2 1 380 52 52 ASP N N 118.6 0.2 1 381 53 53 GLY H H 8.29 0.02 1 382 53 53 GLY HA2 H 4.00 0.02 2 383 53 53 GLY HA3 H 4.00 0.02 2 384 53 53 GLY C C 175.5 0.2 1 385 53 53 GLY CA C 46.2 0.2 1 386 53 53 GLY N N 110.2 0.2 1 387 54 54 THR H H 8.22 0.02 1 388 54 54 THR HA H 4.28 0.02 1 389 54 54 THR HB H 4.28 0.02 1 390 54 54 THR HG2 H 1.16 0.02 1 391 54 54 THR C C 173.4 0.2 1 392 54 54 THR CA C 62.7 0.2 1 393 54 54 THR CB C 69.8 0.2 1 394 54 54 THR CG2 C 21.9 0.2 1 395 54 54 THR N N 111.9 0.2 1 396 55 55 ILE HA H 4.14 0.02 1 397 55 55 ILE HB H 1.71 0.02 1 398 55 55 ILE HD1 H 0.92 0.02 1 399 55 55 ILE HG13 H 1.61 0.02 2 400 55 55 ILE HG2 H 0.99 0.02 1 401 55 55 ILE CA C 61.1 0.2 1 402 55 55 ILE CB C 39.7 0.2 1 403 55 55 ILE CD1 C 13.8 0.2 1 404 55 55 ILE CG1 C 27.9 0.2 1 405 55 55 ILE CG2 C 17.7 0.2 1 406 56 56 SER H H 8.62 0.02 1 407 56 56 SER HA H 4.39 0.02 1 408 56 56 SER HB2 H 3.94 0.02 2 409 56 56 SER HB3 H 3.94 0.02 2 410 56 56 SER C C 174.1 0.2 1 411 56 56 SER CA C 58.6 0.2 1 412 56 56 SER CB C 63.2 0.2 1 413 56 56 SER N N 121.6 0.2 1 414 57 57 GLN H H 8.71 0.02 1 415 57 57 GLN HA H 3.97 0.02 1 416 57 57 GLN HB2 H 2.15 0.02 2 417 57 57 GLN HB3 H 2.15 0.02 2 418 57 57 GLN HE21 H 6.91 0.02 2 419 57 57 GLN HE22 H 7.62 0.02 2 420 57 57 GLN HG2 H 2.49 0.02 2 421 57 57 GLN HG3 H 2.49 0.02 2 422 57 57 GLN C C 174.4 0.2 1 423 57 57 GLN CA C 58.7 0.2 1 424 57 57 GLN CB C 28.7 0.2 1 425 57 57 GLN CD C 178.2 0.2 1 426 57 57 GLN CG C 33.9 0.2 1 427 57 57 GLN N N 126.5 0.2 1 428 57 57 GLN NE2 N 112.4 0.2 1 429 58 58 ARG H H 8.42 0.02 1 430 58 58 ARG HA H 4.08 0.02 1 431 58 58 ARG HB2 H 1.68 0.02 2 432 58 58 ARG HB3 H 1.74 0.02 2 433 58 58 ARG HD2 H 3.10 0.02 2 434 58 58 ARG HD3 H 3.10 0.02 2 435 58 58 ARG HG2 H 1.37 0.02 2 436 58 58 ARG HG3 H 1.44 0.02 2 437 58 58 ARG C C 176.3 0.2 1 438 58 58 ARG CA C 58.0 0.2 1 439 58 58 ARG CB C 30.0 0.2 1 440 58 58 ARG CD C 43.4 0.2 1 441 58 58 ARG CG C 27.2 0.2 1 442 58 58 ARG N N 117.2 0.2 1 443 59 59 PHE H H 7.86 0.02 1 444 59 59 PHE HA H 4.14 0.02 1 445 59 59 PHE HB2 H 3.15 0.02 2 446 59 59 PHE HB3 H 3.15 0.02 2 447 59 59 PHE HD1 H 7.17 0.02 3 448 59 59 PHE HD2 H 7.17 0.02 3 449 59 59 PHE HE1 H 7.27 0.02 3 450 59 59 PHE HE2 H 7.27 0.02 3 451 59 59 PHE C C 174.7 0.2 1 452 59 59 PHE CA C 59.2 0.2 1 453 59 59 PHE CB C 40.9 0.2 1 454 59 59 PHE N N 114.8 0.2 1 455 60 60 LEU H H 7.29 0.02 1 456 60 60 LEU HA H 3.94 0.02 1 457 60 60 LEU HB2 H 1.55 0.02 2 458 60 60 LEU HB3 H 1.75 0.02 2 459 60 60 LEU HD1 H 0.97 0.02 2 460 60 60 LEU HD2 H 0.80 0.02 2 461 60 60 LEU HG H 1.76 0.02 1 462 60 60 LEU C C 174.1 0.2 1 463 60 60 LEU CA C 57.1 0.2 1 464 60 60 LEU CB C 41.2 0.2 1 465 60 60 LEU CD1 C 25.3 0.2 1 466 60 60 LEU CD2 C 23.9 0.2 1 467 60 60 LEU CG C 26.4 0.2 1 468 60 60 LEU N N 119.2 0.2 1 469 61 61 GLY HA2 H 3.69 0.02 2 470 61 61 GLY HA3 H 4.10 0.02 2 471 61 61 GLY CA C 45.6 0.2 1 472 62 62 GLN H H 7.83 0.02 1 473 62 62 GLN HA H 4.32 0.02 1 474 62 62 GLN HB2 H 1.88 0.02 2 475 62 62 GLN HB3 H 1.88 0.02 2 476 62 62 GLN HE21 H 6.82 0.02 2 477 62 62 GLN HE22 H 7.29 0.02 2 478 62 62 GLN HG2 H 2.15 0.02 2 479 62 62 GLN HG3 H 2.22 0.02 2 480 62 62 GLN C C 172.6 0.2 1 481 62 62 GLN CA C 54.8 0.2 1 482 62 62 GLN CB C 29.2 0.2 1 483 62 62 GLN CD C 177.6 0.2 1 484 62 62 GLN CG C 33.5 0.2 1 485 62 62 GLN N N 118.6 0.2 1 486 62 62 GLN NE2 N 113.2 0.2 1 487 63 63 THR H H 8.46 0.02 1 488 63 63 THR HA H 5.17 0.02 1 489 63 63 THR HB H 4.03 0.02 1 490 63 63 THR HG2 H 1.19 0.02 1 491 63 63 THR C C 173.2 0.2 1 492 63 63 THR CA C 61.6 0.2 1 493 63 63 THR CB C 70.1 0.2 1 494 63 63 THR CG2 C 21.6 0.2 1 495 63 63 THR N N 115.9 0.2 1 496 64 64 GLY H H 9.15 0.02 1 497 64 64 GLY HA2 H 4.78 0.02 2 498 64 64 GLY HA3 H 3.57 0.02 2 499 64 64 GLY C C 172.7 0.2 1 500 64 64 GLY CA C 45.3 0.2 1 501 64 64 GLY N N 112.9 0.2 1 502 65 65 ILE H H 8.46 0.02 1 503 65 65 ILE HA H 5.30 0.02 1 504 65 65 ILE HB H 1.61 0.02 1 505 65 65 ILE HD1 H 0.84 0.02 1 506 65 65 ILE HG12 H 1.13 0.02 2 507 65 65 ILE HG13 H 1.49 0.02 2 508 65 65 ILE HG2 H 0.84 0.02 1 509 65 65 ILE C C 169.6 0.2 1 510 65 65 ILE CA C 58.1 0.2 1 511 65 65 ILE CB C 42.3 0.2 1 512 65 65 ILE CD1 C 12.9 0.2 1 513 65 65 ILE CG1 C 27.2 0.2 1 514 65 65 ILE CG2 C 17.4 0.2 1 515 65 65 ILE N N 117.6 0.2 1 516 66 66 VAL H H 8.61 0.02 1 517 66 66 VAL HA H 4.11 0.02 1 518 66 66 VAL HB H 2.34 0.02 1 519 66 66 VAL HG1 H 0.93 0.02 2 520 66 66 VAL HG2 H 0.82 0.02 2 521 66 66 VAL C C 174.2 0.2 1 522 66 66 VAL CA C 64.2 0.2 1 523 66 66 VAL CB C 32.0 0.2 1 524 66 66 VAL CG1 C 22.1 0.2 1 525 66 66 VAL CG2 C 21.8 0.2 1 526 66 66 VAL N N 125.3 0.2 1 527 67 67 VAL H H 9.16 0.02 1 528 67 67 VAL HA H 4.60 0.02 1 529 67 67 VAL HB H 2.23 0.02 1 530 67 67 VAL HG1 H 0.94 0.02 2 531 67 67 VAL HG2 H 0.75 0.02 2 532 67 67 VAL C C 175.7 0.2 1 533 67 67 VAL CA C 61.3 0.2 1 534 67 67 VAL CB C 33.7 0.2 1 535 67 67 VAL CG1 C 22.1 0.2 1 536 67 67 VAL CG2 C 18.9 0.2 1 537 67 67 VAL N N 123.7 0.2 1 538 68 68 GLY H H 7.50 0.02 1 539 68 68 GLY HA2 H 3.87 0.02 2 540 68 68 GLY HA3 H 4.41 0.02 2 541 68 68 GLY C C 173.6 0.2 1 542 68 68 GLY CA C 45.9 0.2 1 543 68 68 GLY N N 106.7 0.2 1 544 69 69 LEU H H 8.79 0.02 1 545 69 69 LEU HA H 4.89 0.02 1 546 69 69 LEU HB2 H 1.80 0.02 2 547 69 69 LEU HB3 H 0.95 0.02 2 548 69 69 LEU HD1 H 0.80 0.02 2 549 69 69 LEU HD2 H 0.96 0.02 2 550 69 69 LEU HG H 1.51 0.02 1 551 69 69 LEU C C 168.5 0.2 1 552 69 69 LEU CA C 53.5 0.2 1 553 69 69 LEU CB C 45.3 0.2 1 554 69 69 LEU CD1 C 24.1 0.2 1 555 69 69 LEU CD2 C 25.8 0.2 1 556 69 69 LEU CG C 27.1 0.2 1 557 69 69 LEU N N 120.6 0.2 1 558 70 70 VAL H H 8.87 0.02 1 559 70 70 VAL HA H 4.58 0.02 1 560 70 70 VAL HB H 1.67 0.02 1 561 70 70 VAL HG1 H 0.71 0.02 2 562 70 70 VAL C C 172.7 0.2 1 563 70 70 VAL CA C 61.4 0.2 1 564 70 70 VAL CB C 34.4 0.2 1 565 70 70 VAL CG1 C 21.4 0.2 1 566 70 70 VAL CG2 C 20.8 0.2 1 567 70 70 VAL N N 122.0 0.2 1 568 71 71 PHE HA H 4.96 0.02 1 569 71 71 PHE HB2 H 2.72 0.02 2 570 71 71 PHE HB3 H 3.18 0.02 2 571 71 71 PHE HD1 H 7.17 0.02 3 572 71 71 PHE HD2 H 7.17 0.02 3 573 71 71 PHE CA C 55.8 0.2 1 574 71 71 PHE CB C 40.3 0.2 1 575 72 72 ASP HA H 5.00 0.02 1 576 72 72 ASP HB2 H 3.09 0.02 2 577 72 72 ASP HB3 H 3.52 0.02 2 578 72 72 ASP CA C 54.4 0.2 1 579 72 72 ASP CB C 41.8 0.2 1 580 73 73 ASP HA H 5.06 0.02 1 581 73 73 ASP HB2 H 2.44 0.02 2 582 73 73 ASP HB3 H 2.78 0.02 2 583 73 73 ASP CA C 51.2 0.2 1 584 73 73 ASP CB C 41.7 0.2 1 585 74 74 PRO HA H 4.06 0.02 1 586 74 74 PRO HB2 H 2.01 0.02 2 587 74 74 PRO HB3 H 2.01 0.02 2 588 74 74 PRO HD2 H 3.90 0.02 2 589 74 74 PRO HD3 H 3.64 0.02 2 590 74 74 PRO CA C 65.6 0.2 1 591 74 74 PRO CB C 31.8 0.2 1 592 74 74 PRO CD C 50.5 0.2 1 593 74 74 PRO CG C 28.0 0.2 1 594 75 75 ALA H H 8.31 0.02 1 595 75 75 ALA HA H 4.13 0.02 1 596 75 75 ALA HB H 1.51 0.02 1 597 75 75 ALA C C 175.2 0.2 1 598 75 75 ALA CA C 55.1 0.2 1 599 75 75 ALA CB C 18.8 0.2 1 600 75 75 ALA N N 118.3 0.2 1 601 76 76 THR H H 7.26 0.02 1 602 76 76 THR HA H 4.63 0.02 1 603 76 76 THR HB H 4.26 0.02 1 604 76 76 THR HG2 H 1.22 0.02 1 605 76 76 THR C C 177.6 0.2 1 606 76 76 THR CA C 62.0 0.2 1 607 76 76 THR CB C 70.6 0.2 1 608 76 76 THR CG2 C 21.7 0.2 1 609 76 76 THR N N 103.7 0.2 1 610 77 77 GLN H H 8.07 0.02 1 611 77 77 GLN HA H 4.63 0.02 1 612 77 77 GLN C C 174.8 0.2 1 613 77 77 GLN CA C 56.6 0.2 1 614 77 77 GLN CB C 30.0 0.2 1 615 77 77 GLN N N 118.4 0.2 1 616 78 78 TYR H H 8.07 0.02 1 617 78 78 TYR HD1 H 5.94 0.02 3 618 78 78 TYR HD2 H 5.94 0.02 3 619 78 78 TYR HE1 H 6.55 0.02 3 620 78 78 TYR HE2 H 6.55 0.02 3 621 78 78 TYR CA C 55.8 0.2 1 622 78 78 TYR CD1 C 132.7 0.2 3 623 78 78 TYR CD2 C 132.7 0.2 3 624 78 78 TYR CE1 C 118.5 0.2 3 625 78 78 TYR CE2 C 118.5 0.2 3 626 78 78 TYR N N 120.7 0.2 1 627 79 79 PRO HA H 3.59 0.02 1 628 79 79 PRO HB2 H 0.68 0.02 2 629 79 79 PRO HB3 H 1.58 0.02 2 630 79 79 PRO HD2 H 3.28 0.02 2 631 79 79 PRO HD3 H 3.48 0.02 2 632 79 79 PRO HG2 H 1.49 0.02 2 633 79 79 PRO HG3 H 1.88 0.02 2 634 79 79 PRO CA C 65.0 0.2 1 635 79 79 PRO CB C 34.9 0.2 1 636 79 79 PRO CD C 49.2 0.2 1 637 79 79 PRO CG C 23.9 0.2 1 638 80 80 ASP H H 8.00 0.02 1 639 80 80 ASP HA H 4.46 0.02 1 640 80 80 ASP HB2 H 2.57 0.02 2 641 80 80 ASP HB3 H 2.78 0.02 2 642 80 80 ASP C C 173.0 0.2 1 643 80 80 ASP CA C 55.7 0.2 1 644 80 80 ASP CB C 41.6 0.2 1 645 80 80 ASP N N 117.7 0.2 1 646 81 81 ASP H H 9.15 0.02 1 647 81 81 ASP HA H 5.46 0.02 1 648 81 81 ASP HB2 H 3.04 0.02 2 649 81 81 ASP HB3 H 2.43 0.02 2 650 81 81 ASP C C 174.4 0.2 1 651 81 81 ASP CA C 52.3 0.2 1 652 81 81 ASP CB C 42.8 0.2 1 653 81 81 ASP N N 119.6 0.2 1 654 82 82 PRO HA H 3.76 0.02 1 655 82 82 PRO HB2 H 1.91 0.02 2 656 82 82 PRO HB3 H 1.91 0.02 2 657 82 82 PRO HD2 H 3.58 0.02 2 658 82 82 PRO HD3 H 3.79 0.02 2 659 82 82 PRO HG2 H 1.66 0.02 2 660 82 82 PRO HG3 H 1.74 0.02 2 661 82 82 PRO CA C 57.2 0.2 1 662 82 82 PRO CB C 30.4 0.2 1 663 82 82 PRO CD C 48.8 0.2 1 664 82 82 PRO CG C 26.3 0.2 1 665 83 83 LEU HA H 4.28 0.02 1 666 83 83 LEU HB2 H 1.34 0.02 2 667 83 83 LEU HB3 H 0.82 0.02 2 668 83 83 LEU HD1 H -0.17 0.02 2 669 83 83 LEU HD2 H 0.42 0.02 2 670 83 83 LEU HG H 1.12 0.02 1 671 83 83 LEU CA C 54.5 0.2 1 672 83 83 LEU CB C 44.1 0.2 1 673 83 83 LEU CD1 C 23.2 0.2 1 674 83 83 LEU CD2 C 25.8 0.2 1 675 83 83 LEU CG C 27.1 0.2 1 676 84 84 ILE H H 9.37 0.02 1 677 84 84 ILE HA H 4.23 0.02 1 678 84 84 ILE HB H 1.84 0.02 1 679 84 84 ILE HD1 H 0.61 0.02 1 680 84 84 ILE HG12 H 1.27 0.02 2 681 84 84 ILE HG2 H 0.76 0.02 1 682 84 84 ILE C C 174.2 0.2 1 683 84 84 ILE CA C 60.1 0.2 1 684 84 84 ILE CB C 38.4 0.2 1 685 84 84 ILE CD1 C 13.3 0.2 1 686 84 84 ILE CG1 C 27.3 0.2 1 687 84 84 ILE CG2 C 20.6 0.2 1 688 84 84 ILE N N 122.7 0.2 1 689 85 85 GLN H H 8.76 0.02 1 690 85 85 GLN HA H 4.85 0.02 1 691 85 85 GLN HB2 H 1.45 0.02 2 692 85 85 GLN HB3 H 1.80 0.02 2 693 85 85 GLN HE21 H 7.11 0.02 2 694 85 85 GLN HE22 H 6.08 0.02 2 695 85 85 GLN HG2 H 1.79 0.02 2 696 85 85 GLN HG3 H 1.79 0.02 2 697 85 85 GLN C C 173.4 0.2 1 698 85 85 GLN CA C 55.4 0.2 1 699 85 85 GLN CB C 29.3 0.2 1 700 85 85 GLN CD C 175.4 0.2 1 701 85 85 GLN CG C 33.5 0.2 1 702 85 85 GLN N N 130.3 0.2 1 703 85 85 GLN NE2 N 108.6 0.2 1 704 86 86 VAL H H 8.98 0.02 1 705 86 86 VAL HA H 4.75 0.02 1 706 86 86 VAL HB H 1.93 0.02 1 707 86 86 VAL HG1 H 0.46 0.02 2 708 86 86 VAL HG2 H 0.78 0.02 2 709 86 86 VAL C C 173.1 0.2 1 710 86 86 VAL CA C 60.8 0.2 1 711 86 86 VAL CB C 35.0 0.2 1 712 86 86 VAL CG1 C 20.6 0.2 1 713 86 86 VAL CG2 C 23.4 0.2 1 714 86 86 VAL N N 130.3 0.2 1 715 87 87 LEU H H 8.90 0.02 1 716 87 87 LEU HA H 4.82 0.02 1 717 87 87 LEU HB2 H 1.47 0.02 2 718 87 87 LEU HB3 H 1.82 0.02 2 719 87 87 LEU HD1 H 0.88 0.02 2 720 87 87 LEU HD2 H 0.88 0.02 2 721 87 87 LEU HG H 1.33 0.02 1 722 87 87 LEU C C 171.9 0.2 1 723 87 87 LEU CA C 53.8 0.2 1 724 87 87 LEU CB C 45.2 0.2 1 725 87 87 LEU CD1 C 25.6 0.2 1 726 87 87 LEU CD2 C 23.3 0.2 1 727 87 87 LEU CG C 28.0 0.2 1 728 87 87 LEU N N 127.5 0.2 1 729 88 88 VAL H H 9.10 0.02 1 730 88 88 VAL HA H 4.38 0.02 1 731 88 88 VAL HB H 2.00 0.02 1 732 88 88 VAL HG1 H 0.94 0.02 2 733 88 88 VAL HG2 H 0.80 0.02 2 734 88 88 VAL C C 174.5 0.2 1 735 88 88 VAL CA C 61.4 0.2 1 736 88 88 VAL CB C 32.4 0.2 1 737 88 88 VAL CG1 C 20.9 0.2 1 738 88 88 VAL CG2 C 20.8 0.2 1 739 88 88 VAL N N 130.1 0.2 1 740 89 89 GLU H H 8.92 0.02 1 741 89 89 GLU HA H 3.98 0.02 1 742 89 89 GLU HB2 H 2.01 0.02 2 743 89 89 GLU HB3 H 2.01 0.02 2 744 89 89 GLU HG2 H 2.26 0.02 2 745 89 89 GLU HG3 H 2.26 0.02 2 746 89 89 GLU C C 174.0 0.2 1 747 89 89 GLU CA C 58.9 0.2 1 748 89 89 GLU CB C 29.3 0.2 1 749 89 89 GLU CG C 36.0 0.2 1 750 89 89 GLU N N 131.0 0.2 1 751 90 90 GLY H H 8.92 0.02 1 752 90 90 GLY HA2 H 3.68 0.02 2 753 90 90 GLY HA3 H 4.27 0.02 2 754 90 90 GLY C C 175.6 0.2 1 755 90 90 GLY CA C 45.5 0.2 1 756 90 90 GLY N N 115.0 0.2 1 757 91 91 LEU H H 8.09 0.02 1 758 91 91 LEU HA H 4.55 0.02 1 759 91 91 LEU HB2 H 1.26 0.02 2 760 91 91 LEU HB3 H 1.26 0.02 2 761 91 91 LEU HD1 H 0.38 0.02 2 762 91 91 LEU HD2 H 0.51 0.02 2 763 91 91 LEU HG H 1.19 0.02 1 764 91 91 LEU C C 171.9 0.2 1 765 91 91 LEU CA C 55.5 0.2 1 766 91 91 LEU CB C 44.6 0.2 1 767 91 91 LEU CD1 C 23.9 0.2 1 768 91 91 LEU CD2 C 24.3 0.2 1 769 91 91 LEU CG C 27.1 0.2 1 770 91 91 LEU N N 121.5 0.2 1 771 92 92 GLY H H 8.29 0.02 1 772 92 92 GLY HA2 H 3.82 0.02 2 773 92 92 GLY HA3 H 4.61 0.02 2 774 92 92 GLY C C 174.7 0.2 1 775 92 92 GLY CA C 44.6 0.2 1 776 92 92 GLY N N 107.6 0.2 1 777 93 93 GLU H H 8.46 0.02 1 778 93 93 GLU HA H 5.93 0.02 1 779 93 93 GLU HB2 H 1.81 0.02 2 780 93 93 GLU HB3 H 1.81 0.02 2 781 93 93 GLU HG2 H 2.08 0.02 2 782 93 93 GLU HG3 H 2.10 0.02 2 783 93 93 GLU C C 169.9 0.2 1 784 93 93 GLU CA C 54.0 0.2 1 785 93 93 GLU CB C 33.5 0.2 1 786 93 93 GLU CG C 36.6 0.2 1 787 93 93 GLU N N 119.5 0.2 1 788 94 94 ASP H H 8.50 0.02 1 789 94 94 ASP HA H 4.46 0.02 1 790 94 94 ASP HB2 H 1.82 0.02 2 791 94 94 ASP HB3 H 1.92 0.02 2 792 94 94 ASP C C 174.4 0.2 1 793 94 94 ASP CA C 52.6 0.2 1 794 94 94 ASP CB C 43.9 0.2 1 795 94 94 ASP N N 121.0 0.2 1 796 95 95 LEU H H 8.91 0.02 1 797 95 95 LEU HA H 4.81 0.02 1 798 95 95 LEU HB2 H 0.84 0.02 2 799 95 95 LEU HB3 H 1.26 0.02 2 800 95 95 LEU HD1 H 0.62 0.02 2 801 95 95 LEU HD2 H 0.50 0.02 2 802 95 95 LEU HG H 1.36 0.02 1 803 95 95 LEU C C 171.3 0.2 1 804 95 95 LEU CA C 53.1 0.2 1 805 95 95 LEU CB C 44.6 0.2 1 806 95 95 LEU CD1 C 25.6 0.2 1 807 95 95 LEU CD2 C 23.9 0.2 1 808 95 95 LEU CG C 26.9 0.2 1 809 95 95 LEU N N 119.7 0.2 1 810 96 96 PHE H H 8.82 0.02 1 811 96 96 PHE HA H 4.44 0.02 1 812 96 96 PHE HB2 H 2.35 0.02 2 813 96 96 PHE HB3 H 3.27 0.02 2 814 96 96 PHE HD1 H 7.13 0.02 3 815 96 96 PHE HD2 H 7.13 0.02 3 816 96 96 PHE HE1 H 6.79 0.02 3 817 96 96 PHE HE2 H 6.79 0.02 3 818 96 96 PHE HZ H 6.35 0.02 1 819 96 96 PHE C C 174.0 0.2 1 820 96 96 PHE CA C 57.1 0.2 1 821 96 96 PHE CB C 43.5 0.2 1 822 96 96 PHE CE1 C 130.8 0.2 3 823 96 96 PHE CE2 C 130.8 0.2 3 824 96 96 PHE CZ C 129.0 0.2 1 825 96 96 PHE N N 118.9 0.2 1 826 97 97 PHE H H 9.33 0.02 1 827 97 97 PHE HA H 4.81 0.02 1 828 97 97 PHE HB2 H 2.47 0.02 2 829 97 97 PHE HB3 H 3.55 0.02 2 830 97 97 PHE C C 173.9 0.2 1 831 97 97 PHE CA C 57.0 0.2 1 832 97 97 PHE CB C 38.1 0.2 1 833 97 97 PHE N N 122.2 0.2 1 834 98 98 PRO HA H 4.03 0.02 1 835 98 98 PRO HB2 H 2.14 0.02 2 836 98 98 PRO HB3 H 2.27 0.02 2 837 98 98 PRO HD2 H 4.13 0.02 2 838 98 98 PRO HD3 H 4.30 0.02 2 839 98 98 PRO HG2 H 2.01 0.02 2 840 98 98 PRO HG3 H 2.61 0.02 2 841 98 98 PRO CA C 66.5 0.2 1 842 98 98 PRO CB C 31.6 0.2 1 843 98 98 PRO CD C 50.5 0.2 1 844 98 98 PRO CG C 28.5 0.2 1 845 99 99 GLU H H 9.45 0.02 1 846 99 99 GLU HA H 4.39 0.02 1 847 99 99 GLU C C 176.7 0.2 1 848 99 99 GLU CA C 58.5 0.2 1 849 99 99 GLU CB C 27.6 0.2 1 850 99 99 GLU N N 113.2 0.2 1 851 100 100 GLU H H 8.20 0.02 1 852 100 100 GLU HA H 4.38 0.02 1 853 100 100 GLU HB2 H 2.53 0.02 2 854 100 100 GLU HB3 H 2.77 0.02 2 855 100 100 GLU HG2 H 2.39 0.02 2 856 100 100 GLU HG3 H 2.39 0.02 2 857 100 100 GLU C C 175.8 0.2 1 858 100 100 GLU CA C 56.1 0.2 1 859 100 100 GLU CB C 30.3 0.2 1 860 100 100 GLU CG C 38.4 0.2 1 861 100 100 GLU N N 120.7 0.2 1 862 101 101 LEU H H 7.48 0.02 1 863 101 101 LEU HA H 5.19 0.02 1 864 101 101 LEU HB2 H 0.90 0.02 2 865 101 101 LEU HB3 H 1.79 0.02 2 866 101 101 LEU HD1 H 0.62 0.02 2 867 101 101 LEU HD2 H 0.34 0.02 2 868 101 101 LEU HG H 1.64 0.02 1 869 101 101 LEU C C 171.7 0.2 1 870 101 101 LEU CA C 52.6 0.2 1 871 101 101 LEU CB C 45.4 0.2 1 872 101 101 LEU CD1 C 26.6 0.2 1 873 101 101 LEU CD2 C 23.3 0.2 1 874 101 101 LEU CG C 26.1 0.2 1 875 101 101 LEU N N 117.4 0.2 1 876 102 102 GLU H H 9.02 0.02 1 877 102 102 GLU HA H 4.60 0.02 1 878 102 102 GLU HB2 H 1.87 0.02 2 879 102 102 GLU HB3 H 1.94 0.02 2 880 102 102 GLU HG2 H 2.14 0.02 2 881 102 102 GLU HG3 H 2.14 0.02 2 882 102 102 GLU C C 174.5 0.2 1 883 102 102 GLU CA C 54.3 0.2 1 884 102 102 GLU CB C 32.4 0.2 1 885 102 102 GLU CG C 36.3 0.2 1 886 102 102 GLU N N 121.2 0.2 1 887 103 103 LEU H H 8.71 0.02 1 888 103 103 LEU HA H 4.39 0.02 1 889 103 103 LEU HB2 H 1.63 0.02 2 890 103 103 LEU HB3 H 1.71 0.02 2 891 103 103 LEU HD1 H 0.98 0.02 2 892 103 103 LEU HD2 H 0.89 0.02 2 893 103 103 LEU HG H 1.74 0.02 1 894 103 103 LEU C C 174.6 0.2 1 895 103 103 LEU CA C 55.7 0.2 1 896 103 103 LEU CB C 41.6 0.2 1 897 103 103 LEU CD1 C 25.1 0.2 1 898 103 103 LEU CD2 C 23.7 0.2 1 899 103 103 LEU CG C 27.2 0.2 1 900 103 103 LEU N N 125.5 0.2 1 901 104 104 ALA H H 8.38 0.02 1 902 104 104 ALA HA H 4.65 0.02 1 903 104 104 ALA HB H 1.26 0.02 1 904 104 104 ALA C C 175.2 0.2 1 905 104 104 ALA CA C 50.0 0.2 1 906 104 104 ALA CB C 18.5 0.2 1 907 104 104 ALA N N 127.5 0.2 1 908 105 105 PRO HA H 4.45 0.02 1 909 105 105 PRO HB2 H 2.00 0.02 2 910 105 105 PRO HB3 H 2.25 0.02 2 911 105 105 PRO HD2 H 3.74 0.02 2 912 105 105 PRO HD3 H 3.66 0.02 2 913 105 105 PRO HG2 H 2.00 0.02 2 914 105 105 PRO HG3 H 2.00 0.02 2 915 105 105 PRO CA C 63.3 0.2 1 916 105 105 PRO CB C 32.0 0.2 1 917 105 105 PRO CD C 50.5 0.2 1 918 105 105 PRO CG C 27.3 0.2 1 919 106 106 GLU H H 8.02 0.02 1 920 106 106 GLU HA H 4.08 0.02 1 921 106 106 GLU HB2 H 1.90 0.02 2 922 106 106 GLU HB3 H 2.05 0.02 2 923 106 106 GLU HG2 H 2.23 0.02 2 924 106 106 GLU HG3 H 2.23 0.02 2 925 106 106 GLU C C 174.5 0.2 1 926 106 106 GLU CA C 58.2 0.2 1 927 106 106 GLU CB C 31.3 0.2 1 928 106 106 GLU CG C 36.8 0.2 1 929 106 106 GLU N N 126.0 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1 '1,1,93,93,93' '2,96' '94,95' 97 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CarS1 _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 3 3 SER HA H 4.29 0.012 1 2 3 3 SER HB2 H 3.79 0.012 2 3 3 3 SER HB3 H 3.82 0.012 2 4 4 4 SER HA H 4.40 0.012 1 5 4 4 SER HB2 H 3.75 0.012 2 6 4 4 SER HB3 H 3.81 0.012 2 7 11 11 SER HA H 4.44 0.012 1 8 11 11 SER HB2 H 3.84 0.012 2 9 11 11 SER HB3 H 3.84 0.012 2 10 12 12 SER HA H 4.45 0.012 1 11 12 12 SER HB2 H 3.89 0.012 2 12 12 12 SER HB3 H 3.89 0.012 2 13 13 13 GLY H H 8.40 0.012 1 14 13 13 GLY HA2 H 3.96 0.012 2 15 13 13 GLY HA3 H 3.96 0.012 2 16 14 14 LEU H H 8.07 0.012 1 17 14 14 LEU HA H 4.34 0.012 1 18 14 14 LEU HD1 H 0.80 0.012 2 19 14 14 LEU HD2 H 0.86 0.012 2 20 14 14 LEU HG H 1.54 0.012 1 21 15 15 VAL H H 7.96 0.012 1 22 15 15 VAL HA H 4.40 0.012 1 23 15 15 VAL HB H 2.04 0.012 1 24 15 15 VAL HG1 H 0.88 0.012 2 25 15 15 VAL HG2 H 0.88 0.012 2 26 16 16 PRO HA H 4.40 0.012 1 27 16 16 PRO HB2 H 1.88 0.012 2 28 16 16 PRO HB3 H 2.20 0.012 2 29 16 16 PRO HD2 H 3.60 0.012 2 30 16 16 PRO HD3 H 3.80 0.012 2 31 16 16 PRO HG2 H 1.89 0.012 2 32 16 16 PRO HG3 H 1.89 0.012 2 33 17 17 ARG H H 8.47 0.012 1 34 17 17 ARG HA H 4.23 0.012 1 35 17 17 ARG HB2 H 1.75 0.012 2 36 17 17 ARG HB3 H 1.75 0.012 2 37 17 17 ARG HD2 H 3.25 0.012 2 38 17 17 ARG HD3 H 3.25 0.012 2 39 17 17 ARG HG2 H 1.59 0.012 2 40 17 17 ARG HG3 H 1.59 0.012 2 41 18 18 GLY H H 8.60 0.012 1 42 18 18 GLY HA2 H 3.96 0.012 2 43 18 18 GLY HA3 H 3.96 0.012 2 44 19 19 SER HA H 4.49 0.012 1 45 19 19 SER HB2 H 3.80 0.012 2 46 19 19 SER HB3 H 3.86 0.012 2 47 20 20 HIS HA H 4.62 0.012 1 48 20 20 HIS HB2 H 3.04 0.012 2 49 20 20 HIS HB3 H 3.11 0.012 2 50 20 20 HIS HD2 H 7.03 0.012 1 51 22 22 ILE HA H 4.10 0.012 1 52 22 22 ILE HB H 1.84 0.012 1 53 22 22 ILE HD1 H 0.79 0.012 1 54 22 22 ILE HG12 H 1.41 0.012 2 55 22 22 ILE HG13 H 1.12 0.012 2 56 22 22 ILE HG2 H 0.84 0.012 1 57 23 23 GLN H H 8.33 0.012 1 58 23 23 GLN HA H 4.29 0.012 1 59 23 23 GLN HB2 H 1.99 0.012 2 60 23 23 GLN HB3 H 2.08 0.012 2 61 23 23 GLN HE21 H 6.82 0.012 2 62 23 23 GLN HE22 H 7.54 0.012 2 63 23 23 GLN HG2 H 2.32 0.012 2 64 23 23 GLN HG3 H 2.32 0.012 2 65 24 24 ASP H H 8.03 0.012 1 66 24 24 ASP HA H 4.90 0.012 1 67 24 24 ASP HB2 H 2.56 0.012 2 68 24 24 ASP HB3 H 2.81 0.012 2 69 25 25 PRO HA H 4.45 0.012 1 70 25 25 PRO HB3 H 2.29 0.012 2 71 25 25 PRO HD2 H 3.81 0.012 2 72 25 25 PRO HD3 H 3.81 0.012 2 73 25 25 PRO HG2 H 2.01 0.012 2 74 25 25 PRO HG3 H 2.01 0.012 2 75 26 26 SER H H 8.33 0.012 1 76 26 26 SER HA H 4.41 0.012 1 77 26 26 SER HB2 H 3.83 0.012 2 78 26 26 SER HB3 H 3.83 0.012 2 79 30 30 CYS H H 9.01 0.012 1 80 30 30 CYS HA H 4.99 0.012 1 81 30 30 CYS HB2 H 3.07 0.012 2 82 30 30 CYS HB3 H 3.51 0.012 2 83 31 31 HIS H H 7.11 0.012 1 84 31 31 HIS HA H 4.88 0.012 1 85 31 31 HIS HB2 H 3.18 0.012 2 86 31 31 HIS HB3 H 3.29 0.012 2 87 31 31 HIS HD2 H 7.17 0.012 1 88 31 31 HIS HE1 H 8.20 0.012 1 89 32 32 ASP H H 8.32 0.012 1 90 32 32 ASP HA H 4.68 0.012 1 91 32 32 ASP HB2 H 2.49 0.012 2 92 32 32 ASP HB3 H 2.66 0.012 2 93 33 33 VAL H H 8.05 0.012 1 94 33 33 VAL HA H 4.37 0.012 1 95 33 33 VAL HB H 1.91 0.012 1 96 33 33 VAL HG1 H 0.88 0.012 2 97 33 33 VAL HG2 H 1.07 0.012 2 98 34 34 ASP H H 8.78 0.012 1 99 34 34 ASP HA H 4.39 0.012 1 100 34 34 ASP HB2 H 2.61 0.012 2 101 34 34 ASP HB3 H 2.61 0.012 2 102 35 35 GLY H H 8.79 0.012 1 103 35 35 GLY HA2 H 3.54 0.012 2 104 35 35 GLY HA3 H 4.19 0.012 2 105 36 36 ALA H H 7.72 0.012 1 106 36 36 ALA HA H 4.84 0.012 1 107 36 36 ALA HB H 1.62 0.012 1 108 37 37 PRO HA H 4.56 0.012 1 109 37 37 PRO HB2 H 2.11 0.012 2 110 37 37 PRO HB3 H 2.54 0.012 2 111 37 37 PRO HD2 H 3.54 0.012 2 112 37 37 PRO HD3 H 3.95 0.012 2 113 37 37 PRO HG2 H 2.33 0.012 2 114 37 37 PRO HG3 H 1.78 0.012 2 115 38 38 VAL H H 6.79 0.012 1 116 38 38 VAL HA H 4.50 0.012 1 117 38 38 VAL HB H 1.95 0.012 1 118 38 38 VAL HG1 H 0.81 0.012 2 119 38 38 VAL HG2 H 0.81 0.012 2 120 39 39 ARG H H 7.97 0.012 1 121 39 39 ARG HA H 4.51 0.012 1 122 39 39 ARG HB2 H 1.60 0.012 2 123 39 39 ARG HB3 H 1.97 0.012 2 124 39 39 ARG HD2 H 3.17 0.012 2 125 39 39 ARG HD3 H 3.17 0.012 2 126 39 39 ARG HE H 7.22 0.012 1 127 39 39 ARG HG2 H 1.60 0.012 2 128 39 39 ARG HG3 H 1.69 0.012 2 129 40 40 ILE H H 9.24 0.012 1 130 40 40 ILE HA H 3.42 0.012 1 131 40 40 ILE HB H 1.90 0.012 1 132 40 40 ILE HD1 H 0.42 0.012 1 133 40 40 ILE HG12 H 1.47 0.012 2 134 40 40 ILE HG13 H 1.47 0.012 2 135 40 40 ILE HG2 H 0.82 0.012 1 136 41 41 GLY H H 9.13 0.012 1 137 41 41 GLY HA2 H 3.54 0.012 2 138 41 41 GLY HA3 H 4.36 0.012 2 139 42 42 ALA H H 7.64 0.012 1 140 42 42 ALA HA H 4.18 0.012 1 141 42 42 ALA HB H 1.39 0.012 1 142 43 43 LYS H H 8.27 0.012 1 143 43 43 LYS HA H 5.08 0.012 1 144 43 43 LYS HB2 H 1.77 0.012 2 145 43 43 LYS HB3 H 1.77 0.012 2 146 43 43 LYS HD2 H 1.68 0.012 2 147 43 43 LYS HD3 H 1.68 0.012 2 148 43 43 LYS HE2 H 2.93 0.012 2 149 43 43 LYS HE3 H 2.93 0.012 2 150 43 43 LYS HG2 H 1.32 0.012 2 151 43 43 LYS HG3 H 1.56 0.012 2 152 44 44 VAL H H 8.80 0.012 1 153 44 44 VAL HA H 5.11 0.012 1 154 44 44 VAL HB H 1.89 0.012 1 155 44 44 VAL HG1 H 0.51 0.012 2 156 44 44 VAL HG2 H 0.71 0.012 2 157 45 45 LYS H H 8.83 0.012 1 158 45 45 LYS HA H 5.08 0.012 1 159 45 45 LYS HB2 H 1.46 0.012 2 160 45 45 LYS HB3 H 1.62 0.012 2 161 45 45 LYS HD2 H 1.54 0.012 2 162 45 45 LYS HD3 H 1.54 0.012 2 163 45 45 LYS HE2 H 2.83 0.012 2 164 45 45 LYS HE3 H 2.83 0.012 2 165 45 45 LYS HG2 H 1.14 0.012 2 166 45 45 LYS HG3 H 1.24 0.012 2 167 46 46 VAL H H 8.50 0.012 1 168 46 46 VAL HA H 4.10 0.012 1 169 46 46 VAL HB H 2.12 0.012 1 170 46 46 VAL HG1 H 0.85 0.012 2 171 46 46 VAL HG2 H 0.20 0.012 2 172 47 47 VAL HA H 4.30 0.012 1 173 47 47 VAL HB H 2.27 0.012 1 174 47 47 VAL HG1 H 0.92 0.012 2 175 47 47 VAL HG2 H 0.97 0.012 2 176 48 48 PRO HB2 H 2.18 0.012 2 177 48 48 PRO HB3 H 2.18 0.012 2 178 48 48 PRO HD2 H 3.72 0.012 2 179 48 48 PRO HD3 H 3.72 0.012 2 180 48 48 PRO HG2 H 1.92 0.012 2 181 48 48 PRO HG3 H 1.92 0.012 2 182 49 49 HIS H H 8.44 0.012 1 183 49 49 HIS HA H 4.70 0.012 1 184 49 49 HIS HB2 H 3.10 0.012 2 185 49 49 HIS HB3 H 3.10 0.012 2 186 50 50 SER H H 8.35 0.012 1 187 50 50 SER HA H 4.54 0.012 1 188 50 50 SER HB2 H 3.71 0.012 2 189 50 50 SER HB3 H 3.84 0.012 2 190 51 51 GLU H H 9.06 0.012 1 191 51 51 GLU HA H 4.30 0.012 1 192 51 51 GLU HB2 H 1.97 0.012 2 193 51 51 GLU HB3 H 2.15 0.012 2 194 51 51 GLU HG2 H 2.33 0.012 2 195 51 51 GLU HG3 H 2.33 0.012 2 196 52 52 ASP H H 8.34 0.012 1 197 52 52 ASP HA H 4.64 0.012 1 198 52 52 ASP HB2 H 2.72 0.012 2 199 52 52 ASP HB3 H 2.72 0.012 2 200 53 53 GLY H H 8.33 0.012 1 201 53 53 GLY HA2 H 4.02 0.012 2 202 53 53 GLY HA3 H 4.02 0.012 2 203 54 54 THR H H 8.22 0.012 1 204 54 54 THR HA H 4.28 0.012 1 205 54 54 THR HB H 4.28 0.012 1 206 54 54 THR HG2 H 1.17 0.012 1 207 55 55 ILE HB H 1.72 0.012 1 208 55 55 ILE HD1 H 0.94 0.012 1 209 55 55 ILE HG13 H 1.61 0.012 2 210 55 55 ILE HG2 H 0.99 0.012 1 211 56 56 SER H H 8.60 0.012 1 212 56 56 SER HA H 4.40 0.012 1 213 56 56 SER HB2 H 3.92 0.012 2 214 56 56 SER HB3 H 3.96 0.012 2 215 57 57 GLN H H 8.70 0.012 1 216 57 57 GLN HA H 3.97 0.012 1 217 57 57 GLN HB2 H 2.14 0.012 2 218 57 57 GLN HB3 H 2.14 0.012 2 219 57 57 GLN HE21 H 6.90 0.012 2 220 57 57 GLN HE22 H 7.62 0.012 2 221 57 57 GLN HG2 H 2.50 0.012 2 222 57 57 GLN HG3 H 2.50 0.012 2 223 58 58 ARG H H 8.41 0.012 1 224 58 58 ARG HA H 4.09 0.012 1 225 58 58 ARG HB2 H 1.68 0.012 2 226 58 58 ARG HB3 H 1.73 0.012 2 227 58 58 ARG HD2 H 3.11 0.012 2 228 58 58 ARG HD3 H 3.11 0.012 2 229 58 58 ARG HG2 H 1.36 0.012 2 230 58 58 ARG HG3 H 1.49 0.012 2 231 59 59 PHE H H 7.88 0.012 1 232 59 59 PHE HA H 4.10 0.012 1 233 59 59 PHE HB2 H 3.15 0.012 2 234 59 59 PHE HB3 H 3.15 0.012 2 235 59 59 PHE HD1 H 7.15 0.012 3 236 59 59 PHE HD2 H 7.15 0.012 3 237 59 59 PHE HE1 H 7.29 0.012 3 238 59 59 PHE HE2 H 7.29 0.012 3 239 59 59 PHE HZ H 6.94 0.012 1 240 60 60 LEU H H 7.27 0.012 1 241 60 60 LEU HA H 3.97 0.012 1 242 60 60 LEU HB2 H 1.76 0.012 2 243 60 60 LEU HB3 H 1.52 0.012 2 244 60 60 LEU HD1 H 0.98 0.012 2 245 60 60 LEU HD2 H 0.79 0.012 2 246 61 61 GLY H H 7.89 0.012 1 247 61 61 GLY HA2 H 3.69 0.012 2 248 61 61 GLY HA3 H 4.08 0.012 2 249 62 62 GLN H H 7.79 0.012 1 250 62 62 GLN HA H 4.31 0.012 1 251 62 62 GLN HB2 H 1.87 0.012 2 252 62 62 GLN HB3 H 1.87 0.012 2 253 62 62 GLN HE21 H 6.84 0.012 2 254 62 62 GLN HE22 H 7.29 0.012 2 255 62 62 GLN HG2 H 2.13 0.012 2 256 62 62 GLN HG3 H 2.21 0.012 2 257 63 63 THR H H 8.46 0.012 1 258 63 63 THR HA H 5.16 0.012 1 259 63 63 THR HB H 4.02 0.012 1 260 63 63 THR HG2 H 1.19 0.012 1 261 64 64 GLY H H 9.15 0.012 1 262 64 64 GLY HA2 H 4.75 0.012 2 263 64 64 GLY HA3 H 3.58 0.012 2 264 65 65 ILE H H 8.46 0.012 1 265 65 65 ILE HA H 5.31 0.012 1 266 65 65 ILE HB H 1.61 0.012 1 267 65 65 ILE HD1 H 0.85 0.012 1 268 65 65 ILE HG12 H 1.14 0.012 2 269 65 65 ILE HG13 H 1.50 0.012 2 270 65 65 ILE HG2 H 0.86 0.012 1 271 66 66 VAL H H 8.63 0.012 1 272 66 66 VAL HA H 4.12 0.012 1 273 66 66 VAL HB H 2.34 0.012 1 274 66 66 VAL HG1 H 0.93 0.012 2 275 66 66 VAL HG2 H 0.83 0.012 2 276 67 67 VAL H H 9.15 0.012 1 277 67 67 VAL HA H 4.61 0.012 1 278 67 67 VAL HB H 2.23 0.012 1 279 67 67 VAL HG1 H 0.94 0.012 2 280 67 67 VAL HG2 H 0.75 0.012 2 281 68 68 GLY H H 7.49 0.012 1 282 68 68 GLY HA2 H 3.86 0.012 2 283 68 68 GLY HA3 H 4.41 0.012 2 284 69 69 LEU H H 8.79 0.012 1 285 69 69 LEU HA H 4.88 0.012 1 286 69 69 LEU HB2 H 1.80 0.012 2 287 69 69 LEU HB3 H 0.96 0.012 2 288 69 69 LEU HD1 H 0.73 0.012 2 289 69 69 LEU HD2 H 0.99 0.012 2 290 69 69 LEU HG H 1.50 0.012 1 291 70 70 VAL H H 8.89 0.012 1 292 70 70 VAL HA H 4.55 0.012 1 293 70 70 VAL HB H 1.68 0.012 1 294 70 70 VAL HG1 H 0.73 0.012 2 295 70 70 VAL HG2 H 0.69 0.012 2 296 71 71 PHE HA H 4.96 0.012 1 297 71 71 PHE HB2 H 2.72 0.012 2 298 71 71 PHE HB3 H 3.15 0.012 2 299 71 71 PHE HD1 H 7.20 0.012 3 300 71 71 PHE HD2 H 7.20 0.012 3 301 73 73 ASP HA H 5.03 0.012 1 302 73 73 ASP HB2 H 2.42 0.012 2 303 73 73 ASP HB3 H 2.76 0.012 2 304 74 74 PRO HB2 H 2.00 0.012 2 305 74 74 PRO HB3 H 2.00 0.012 2 306 74 74 PRO HD2 H 3.63 0.012 2 307 74 74 PRO HD3 H 3.88 0.012 2 308 74 74 PRO HG2 H 2.15 0.012 2 309 74 74 PRO HG3 H 2.15 0.012 2 310 75 75 ALA H H 8.33 0.012 1 311 75 75 ALA HA H 4.16 0.012 1 312 75 75 ALA HB H 1.52 0.012 1 313 76 76 THR H H 7.29 0.012 1 314 76 76 THR HA H 4.63 0.012 1 315 76 76 THR HB H 4.22 0.012 1 316 76 76 THR HG2 H 1.21 0.012 1 317 77 77 GLN H H 8.04 0.012 1 318 77 77 GLN HA H 4.61 0.012 1 319 78 78 TYR HA H 4.45 0.012 1 320 78 78 TYR HB2 H 3.03 0.012 2 321 78 78 TYR HB3 H 3.03 0.012 2 322 78 78 TYR HD1 H 5.97 0.012 3 323 78 78 TYR HD2 H 5.97 0.012 3 324 78 78 TYR HE1 H 6.55 0.012 3 325 78 78 TYR HE2 H 6.55 0.012 3 326 79 79 PRO HA H 3.58 0.012 1 327 79 79 PRO HB2 H 0.69 0.012 2 328 79 79 PRO HB3 H 1.59 0.012 2 329 79 79 PRO HD2 H 3.29 0.012 2 330 79 79 PRO HD3 H 3.50 0.012 2 331 79 79 PRO HG2 H 1.50 0.012 2 332 79 79 PRO HG3 H 1.89 0.012 2 333 80 80 ASP H H 8.05 0.012 1 334 80 80 ASP HA H 4.48 0.012 1 335 80 80 ASP HB2 H 2.56 0.012 2 336 80 80 ASP HB3 H 2.80 0.012 2 337 81 81 ASP H H 9.16 0.012 1 338 81 81 ASP HA H 5.49 0.012 1 339 81 81 ASP HB2 H 3.05 0.012 2 340 81 81 ASP HB3 H 2.40 0.012 2 341 82 82 PRO HD2 H 3.57 0.012 2 342 82 82 PRO HD3 H 3.79 0.012 2 343 82 82 PRO HG2 H 1.67 0.012 2 344 82 82 PRO HG3 H 1.75 0.012 2 345 83 83 LEU H H 9.36 0.012 1 346 83 83 LEU HA H 4.23 0.012 1 347 83 83 LEU HB2 H 1.34 0.012 2 348 83 83 LEU HB3 H 0.80 0.012 2 349 83 83 LEU HD1 H -0.23 0.012 2 350 83 83 LEU HD2 H 0.40 0.012 2 351 83 83 LEU HG H 1.05 0.012 1 352 84 84 ILE H H 9.35 0.012 1 353 84 84 ILE HA H 4.21 0.012 1 354 84 84 ILE HB H 1.81 0.012 1 355 84 84 ILE HD1 H 0.62 0.012 1 356 84 84 ILE HG12 H 1.29 0.012 2 357 84 84 ILE HG13 H 1.75 0.012 2 358 84 84 ILE HG2 H 0.75 0.012 1 359 85 85 GLN H H 8.76 0.012 1 360 85 85 GLN HA H 4.84 0.012 1 361 85 85 GLN HB2 H 1.48 0.012 2 362 85 85 GLN HB3 H 1.80 0.012 2 363 85 85 GLN HE21 H 7.09 0.012 2 364 85 85 GLN HE22 H 6.10 0.012 2 365 85 85 GLN HG2 H 1.80 0.012 2 366 85 85 GLN HG3 H 1.80 0.012 2 367 86 86 VAL H H 8.97 0.012 1 368 86 86 VAL HA H 4.74 0.012 1 369 86 86 VAL HB H 1.94 0.012 1 370 86 86 VAL HG1 H 0.47 0.012 2 371 86 86 VAL HG2 H 0.79 0.012 2 372 87 87 LEU H H 8.91 0.012 1 373 87 87 LEU HA H 4.83 0.012 1 374 87 87 LEU HB2 H 1.48 0.012 2 375 87 87 LEU HB3 H 1.82 0.012 2 376 87 87 LEU HD1 H 0.88 0.012 2 377 87 87 LEU HD2 H 0.88 0.012 2 378 87 87 LEU HG H 1.33 0.012 1 379 88 88 VAL H H 9.10 0.012 1 380 88 88 VAL HA H 4.38 0.012 1 381 88 88 VAL HB H 1.99 0.012 1 382 88 88 VAL HG1 H 0.94 0.012 2 383 88 88 VAL HG2 H 0.81 0.012 2 384 89 89 GLU H H 8.92 0.012 1 385 89 89 GLU HA H 3.98 0.012 1 386 89 89 GLU HB2 H 2.01 0.012 2 387 89 89 GLU HB3 H 2.01 0.012 2 388 89 89 GLU HG2 H 2.26 0.012 2 389 89 89 GLU HG3 H 2.26 0.012 2 390 90 90 GLY H H 8.92 0.012 1 391 90 90 GLY HA2 H 3.66 0.012 2 392 90 90 GLY HA3 H 4.27 0.012 2 393 91 91 LEU H H 8.09 0.012 1 394 91 91 LEU HA H 4.55 0.012 1 395 91 91 LEU HB2 H 1.23 0.012 2 396 91 91 LEU HB3 H 1.23 0.012 2 397 91 91 LEU HD1 H 0.36 0.012 2 398 91 91 LEU HD2 H 0.48 0.012 2 399 91 91 LEU HG H 1.18 0.012 1 400 92 92 GLY H H 8.28 0.012 1 401 92 92 GLY HA2 H 3.82 0.012 2 402 92 92 GLY HA3 H 4.61 0.012 2 403 93 93 GLU H H 8.46 0.012 1 404 93 93 GLU HA H 5.95 0.012 1 405 93 93 GLU HB2 H 1.81 0.012 2 406 93 93 GLU HB3 H 1.81 0.012 2 407 93 93 GLU HG2 H 2.06 0.012 2 408 93 93 GLU HG3 H 2.11 0.012 2 409 94 94 ASP H H 8.49 0.012 1 410 94 94 ASP HA H 4.44 0.012 1 411 94 94 ASP HB2 H 1.79 0.012 2 412 94 94 ASP HB3 H 1.89 0.012 2 413 95 95 LEU H H 8.92 0.012 1 414 95 95 LEU HA H 4.83 0.012 1 415 95 95 LEU HB2 H 0.79 0.012 2 416 95 95 LEU HB3 H 1.24 0.012 2 417 95 95 LEU HD1 H 0.61 0.012 2 418 95 95 LEU HD2 H 0.48 0.012 2 419 95 95 LEU HG H 1.35 0.012 1 420 96 96 PHE H H 8.82 0.012 1 421 96 96 PHE HA H 4.38 0.012 1 422 96 96 PHE HB2 H 2.33 0.012 2 423 96 96 PHE HB3 H 3.28 0.012 2 424 96 96 PHE HD1 H 7.11 0.012 3 425 96 96 PHE HD2 H 7.11 0.012 3 426 96 96 PHE HE1 H 6.78 0.012 3 427 96 96 PHE HE2 H 6.78 0.012 3 428 96 96 PHE HZ H 6.40 0.012 1 429 97 97 PHE H H 9.27 0.012 1 430 97 97 PHE HA H 4.81 0.012 1 431 97 97 PHE HB2 H 2.38 0.012 2 432 97 97 PHE HB3 H 3.50 0.012 2 433 97 97 PHE HD1 H 7.09 0.012 3 434 97 97 PHE HD2 H 7.09 0.012 3 435 97 97 PHE HE1 H 6.91 0.012 3 436 97 97 PHE HE2 H 6.91 0.012 3 437 97 97 PHE HZ H 6.96 0.012 1 438 98 98 PRO HA H 4.03 0.012 1 439 98 98 PRO HB2 H 2.17 0.012 2 440 98 98 PRO HB3 H 2.29 0.012 2 441 98 98 PRO HG2 H 2.02 0.012 2 442 98 98 PRO HG3 H 2.64 0.012 2 443 99 99 GLU H H 9.62 0.012 1 444 99 99 GLU HA H 4.40 0.012 1 445 99 99 GLU HB2 H 2.09 0.012 2 446 99 99 GLU HB3 H 2.18 0.012 2 447 99 99 GLU HG2 H 2.41 0.012 2 448 99 99 GLU HG3 H 2.41 0.012 2 449 100 100 GLU H H 8.22 0.012 1 450 100 100 GLU HA H 4.38 0.012 1 451 100 100 GLU HB2 H 2.52 0.012 2 452 100 100 GLU HB3 H 2.77 0.012 2 453 100 100 GLU HG2 H 2.37 0.012 2 454 100 100 GLU HG3 H 2.37 0.012 2 455 101 101 LEU H H 7.51 0.012 1 456 101 101 LEU HA H 5.18 0.012 1 457 101 101 LEU HB2 H 0.92 0.012 2 458 101 101 LEU HB3 H 1.80 0.012 2 459 101 101 LEU HD1 H 0.62 0.012 2 460 101 101 LEU HD2 H 0.35 0.012 2 461 101 101 LEU HG H 1.64 0.012 1 462 102 102 GLU H H 9.03 0.012 1 463 102 102 GLU HA H 4.60 0.012 1 464 102 102 GLU HB2 H 1.88 0.012 2 465 102 102 GLU HB3 H 1.95 0.012 2 466 102 102 GLU HG2 H 2.14 0.012 2 467 102 102 GLU HG3 H 2.14 0.012 2 468 103 103 LEU H H 8.72 0.012 1 469 103 103 LEU HA H 4.39 0.012 1 470 103 103 LEU HB2 H 1.59 0.012 2 471 103 103 LEU HB3 H 1.71 0.012 2 472 103 103 LEU HD1 H 0.98 0.012 2 473 103 103 LEU HD2 H 0.89 0.012 2 474 103 103 LEU HG H 1.75 0.012 1 475 104 104 ALA H H 8.38 0.012 1 476 104 104 ALA HA H 4.65 0.012 1 477 104 104 ALA HB H 1.25 0.012 1 478 105 105 PRO HA H 4.46 0.012 1 479 105 105 PRO HB2 H 2.00 0.012 2 480 105 105 PRO HB3 H 2.25 0.012 2 481 105 105 PRO HD2 H 3.75 0.012 2 482 105 105 PRO HD3 H 3.66 0.012 2 483 105 105 PRO HG2 H 2.00 0.012 2 484 105 105 PRO HG3 H 2.00 0.012 2 485 106 106 GLU H H 8.02 0.012 1 486 106 106 GLU HA H 4.08 0.012 1 487 106 106 GLU HB2 H 1.90 0.012 2 488 106 106 GLU HB3 H 2.05 0.012 2 489 106 106 GLU HG2 H 2.24 0.012 2 490 106 106 GLU HG3 H 2.24 0.012 2 stop_ save_