data_6743 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical Shift Assignments for CcdA Conformer a, b, and c ; _BMRB_accession_number 6743 _BMRB_flat_file_name bmr6743.str _Entry_type original _Submission_date 2005-07-22 _Accession_date 2005-07-22 _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 Madl Tobias . . 2 VanMelderen Laurence . . 3 Oberer Monika . . 4 Keller Walter . . 5 Khatai Leila . . 6 Zangger Klaus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 861 "13C chemical shifts" 647 "15N chemical shifts" 177 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-19 original author . stop_ _Original_release_date 2006-10-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for Nucleic Acid and Toxin Recognition of the Bacterial Antitoxin CcdA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17007877 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Madl Tobias . . 2 VanMelderen Laurence . . 3 Mine N. . . 4 Respondek M. . . 5 Oberer Monika . . 6 Keller Walter . . 7 Khatai Leila . . 8 Zangger Klaus . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _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 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CcdA conformer a, b, and c homodimers' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CcdA conformer a, chain 1' $CcdA_conformer 'CcdA conformer a, chain 2' $CcdA_conformer 'CcdA conformer b, chain 1' $CcdA_conformer 'CcdA conformer b, chain 2' $CcdA_conformer 'CcdA conformer c, chain 1' $CcdA_conformer 'CcdA conformer c, chain 2' $CcdA_conformer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'CcdA conformer a, chain 1' 1 'CcdA conformer a, chain 2' 2 'CcdA conformer b, chain 1' 2 'CcdA conformer b, chain 2' 3 'CcdA conformer c, chain 1' 3 'CcdA conformer c, chain 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CcdA_conformer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CcdA conformer' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MKQRITVTVDSDSYQLLKAY DVNISGLVSTTMQNEARRLR AERWKVENQEGMVEVARFIE MNGSFADENKDW ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 GLN 4 ARG 5 ILE 6 THR 7 VAL 8 THR 9 VAL 10 ASP 11 SER 12 ASP 13 SER 14 TYR 15 GLN 16 LEU 17 LEU 18 LYS 19 ALA 20 TYR 21 ASP 22 VAL 23 ASN 24 ILE 25 SER 26 GLY 27 LEU 28 VAL 29 SER 30 THR 31 THR 32 MET 33 GLN 34 ASN 35 GLU 36 ALA 37 ARG 38 ARG 39 LEU 40 ARG 41 ALA 42 GLU 43 ARG 44 TRP 45 LYS 46 VAL 47 GLU 48 ASN 49 GLN 50 GLU 51 GLY 52 MET 53 VAL 54 GLU 55 VAL 56 ALA 57 ARG 58 PHE 59 ILE 60 GLU 61 MET 62 ASN 63 GLY 64 SER 65 PHE 66 ALA 67 ASP 68 GLU 69 ASN 70 LYS 71 ASP 72 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2ADL "Solution Structure Of The Bacterial Antitoxin Ccda: Implications For Dna And Toxin Binding" 100.00 72 100.00 100.00 4.22e-44 PDB 2ADN "Solution Structure Of The Bacterial Antitoxin Ccda: Implications For Dna And Toxin Binding" 100.00 72 100.00 100.00 4.22e-44 PDB 2H3A "Structural Basis For Nucleic Acid And Toxin Recognition Of The Bacterial Antitoxin Ccda" 100.00 72 100.00 100.00 4.22e-44 PDB 2H3C "Structural Basis For Nucleic Acid And Toxin Recognition Of The Bacterial Antitoxin Ccda" 100.00 72 100.00 100.00 4.22e-44 DBJ BAA84908 "CcdA [Escherichia coli B171]" 100.00 72 98.61 100.00 1.21e-43 EMBL CAQ87273 "antitoxin protein (Plasmid maintenance) [Escherichia coli ED1a]" 100.00 72 97.22 98.61 4.57e-43 EMBL CAS07543 "post-segregation system antitoxin CcdA [Escherichia coli O127:H6 str. E2348/69]" 100.00 72 98.61 100.00 1.21e-43 GB ABG29600 "Post-segregational antitoxin [Escherichia coli]" 100.00 72 98.61 100.00 1.21e-43 GB EDX27972 "post-segregation antitoxin CcdA [Escherichia coli B171]" 100.00 72 98.61 100.00 1.21e-43 GB EFR18484 "protein ccdA [Escherichia coli 2362-75]" 100.00 72 98.61 100.00 1.21e-43 GB EGI89156 "protein ccdA [Shigella boydii 3594-74]" 56.94 41 97.56 100.00 1.36e-19 GB EHU03747 "post-segregation antitoxin CcdA family protein [Escherichia coli DEC1B]" 100.00 72 98.61 100.00 1.21e-43 REF NP_053135 "CcdA [Escherichia coli B171]" 100.00 72 98.61 100.00 1.21e-43 REF WP_000813637 "pirin [Escherichia coli]" 100.00 72 98.61 100.00 1.21e-43 REF WP_001541935 "protein CcdA [Escherichia coli]" 100.00 72 97.22 98.61 4.57e-43 REF WP_004989170 "protein ccdA [Shigella boydii]" 56.94 41 97.56 100.00 1.36e-19 REF YP_001965472 "Post-segregational antitoxin [Escherichia coli]" 100.00 72 98.61 100.00 1.21e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CcdA_conformer 'Escherichia coli' 562 Eubacteria 'Not applicable' Escherichia coli 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 $CcdA_conformer 'recombinant technology' 'Escherichia coli' Escherichia coli . . 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 $CcdA_conformer 0.5 mM '[U-95% 13C; U-90% 15N]' $CcdA_conformer 0.5 mM '[U-95% 13C; U-90% 15N]' $CcdA_conformer 0.5 mM '[U-95% 13C; U-90% 15N]' $CcdA_conformer 0.5 mM '[U-95% 13C; U-90% 15N]' $CcdA_conformer 0.5 mM '[U-95% 13C; U-90% 15N]' $CcdA_conformer 0.5 mM '[U-95% 13C; U-90% 15N]' phosphate 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_15N-edited_TOCSY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-NNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-NNH' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY-NNH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY-NNH' _Sample_label $sample_1 save_ save_15N-edited_3D_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited 3D NOESY-HSQC' _Sample_label $sample_1 save_ save_13C-edited_3D_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited 3D NOESY-HSQC' _Sample_label $sample_1 save_ save_15N,13C-edited,_15N,13C-filtered_NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N,13C-edited, 15N,13C-filtered NOESY-HSQC' _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 internal indirect . . . 0.25144952 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.10132905 $citation_1 $citation_1 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNHA' '3D HNCO' '15N-edited TOCSY-HSQC' '3D HCCH-TOCSY' '3D HCCH-TOCSY-NNH' '3D CCH-TOCSY-NNH' '15N-edited 3D NOESY-HSQC' '13C-edited 3D NOESY-HSQC' '15N,13C-edited, 15N,13C-filtered NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'CcdA conformer a, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS HA H 4.14 0.02 1 2 2 2 LYS HB2 H 1.41 0.02 2 3 2 2 LYS HB3 H 1.61 0.02 2 4 2 2 LYS HG2 H 1.41 0.02 2 5 2 2 LYS HG3 H 1.51 0.02 2 6 2 2 LYS HD2 H 1.74 0.02 1 7 2 2 LYS HD3 H 1.74 0.02 1 8 2 2 LYS HE2 H 3.01 0.02 1 9 2 2 LYS HE3 H 3.01 0.02 1 10 2 2 LYS C C 175.74 0.2 1 11 2 2 LYS CA C 55.51 0.2 1 12 2 2 LYS CB C 34.54 0.2 1 13 2 2 LYS CG C 24.78 0.2 1 14 2 2 LYS CD C 29.52 0.2 1 15 3 3 GLN H H 9.10 0.02 1 16 3 3 GLN HA H 4.70 0.02 1 17 3 3 GLN HB2 H 1.53 0.02 1 18 3 3 GLN HB3 H 1.53 0.02 1 19 3 3 GLN HG2 H 1.80 0.02 2 20 3 3 GLN HG3 H 1.96 0.02 2 21 3 3 GLN HE21 H 6.81 0.02 2 22 3 3 GLN HE22 H 7.34 0.02 2 23 3 3 GLN C C 173.53 0.2 1 24 3 3 GLN CA C 54.26 0.2 1 25 3 3 GLN CG C 32.76 0.2 1 26 3 3 GLN N N 120.19 0.1 1 27 3 3 GLN NE2 N 110.67 0.1 1 28 4 4 ARG H H 8.69 0.02 1 29 4 4 ARG HA H 5.08 0.02 1 30 4 4 ARG HB2 H 1.73 0.02 2 31 4 4 ARG HB3 H 1.61 0.02 2 32 4 4 ARG HG2 H 1.56 0.02 1 33 4 4 ARG HG3 H 1.56 0.02 1 34 4 4 ARG HD2 H 3.15 0.02 1 35 4 4 ARG HD3 H 3.15 0.02 1 36 4 4 ARG C C 176.44 0.2 1 37 4 4 ARG CA C 55.63 0.2 1 38 4 4 ARG CB C 30.98 0.2 1 39 4 4 ARG CG C 27.33 0.2 1 40 4 4 ARG CD C 43.72 0.2 1 41 4 4 ARG N N 124.82 0.1 1 42 5 5 ILE H H 9.01 0.02 1 43 5 5 ILE HA H 4.78 0.02 1 44 5 5 ILE HB H 1.75 0.02 1 45 5 5 ILE HG12 H 0.85 0.02 2 46 5 5 ILE HG13 H 1.19 0.02 2 47 5 5 ILE HG2 H 0.25 0.02 1 48 5 5 ILE HD1 H 0.54 0.02 1 49 5 5 ILE C C 173.94 0.2 1 50 5 5 ILE CA C 59.26 0.2 1 51 5 5 ILE CB C 41.97 0.2 1 52 5 5 ILE CG1 C 26.24 0.2 1 53 5 5 ILE CG2 C 17.05 0.2 1 54 5 5 ILE CD1 C 14.88 0.2 1 55 5 5 ILE N N 119.88 0.1 1 56 6 6 THR H H 8.31 0.02 1 57 6 6 THR HA H 5.47 0.02 1 58 6 6 THR HB H 3.91 0.02 1 59 6 6 THR HG2 H 1.14 0.02 1 60 6 6 THR C C 174.55 0.2 1 61 6 6 THR CA C 60.79 0.2 1 62 6 6 THR CB C 69.51 0.2 1 63 6 6 THR CG2 C 21.90 0.2 1 64 6 6 THR N N 116.80 0.1 1 65 7 7 VAL H H 8.90 0.02 1 66 7 7 VAL HA H 4.93 0.02 1 67 7 7 VAL HB H 2.33 0.02 1 68 7 7 VAL HG1 H 0.64 0.02 2 69 7 7 VAL HG2 H 0.84 0.02 2 70 7 7 VAL C C 173.61 0.2 1 71 7 7 VAL CA C 58.97 0.2 1 72 7 7 VAL CB C 36.43 0.2 1 73 7 7 VAL CG1 C 19.07 0.2 2 74 7 7 VAL CG2 C 21.87 0.2 2 75 7 7 VAL N N 119.27 0.1 1 76 8 8 THR H H 8.38 0.02 1 77 8 8 THR HA H 4.93 0.02 1 78 8 8 THR HB H 3.99 0.02 1 79 8 8 THR HG2 H 1.13 0.02 1 80 8 8 THR C C 174.47 0.2 1 81 8 8 THR CA C 62.09 0.2 1 82 8 8 THR CB C 69.47 0.2 1 83 8 8 THR CG2 C 22.59 0.2 1 84 8 8 THR N N 119.27 0.1 1 85 9 9 VAL H H 8.91 0.02 1 86 9 9 VAL HA H 4.70 0.02 1 87 9 9 VAL HB H 2.08 0.02 1 88 9 9 VAL HG1 H 0.78 0.02 2 89 9 9 VAL HG2 H 0.87 0.02 2 90 9 9 VAL C C 179.13 0.2 1 91 9 9 VAL CA C 58.29 0.2 1 92 9 9 VAL CB C 36.05 0.2 1 93 9 9 VAL CG1 C 19.68 0.2 2 94 9 9 VAL CG2 C 22.96 0.2 2 95 9 9 VAL N N 117.42 0.1 1 96 10 10 ASP H H 8.16 0.02 1 97 10 10 ASP HA H 4.37 0.02 1 98 10 10 ASP HB2 H 2.76 0.02 2 99 10 10 ASP HB3 H 2.87 0.02 2 100 10 10 ASP C C 176.22 0.2 1 101 10 10 ASP CA C 62.33 0.2 1 102 10 10 ASP CB C 40.76 0.2 1 103 10 10 ASP N N 115.55 0.1 1 104 11 11 SER H H 8.50 0.02 1 105 11 11 SER HA H 4.46 0.02 1 106 11 11 SER HB2 H 3.92 0.02 2 107 11 11 SER HB3 H 3.98 0.02 2 108 11 11 SER C C 174.32 0.2 1 109 11 11 SER CA C 58.29 0.2 1 110 11 11 SER CB C 67.88 0.2 1 111 11 11 SER N N 121.10 0.1 1 112 12 12 ASP H H 7.91 0.02 1 113 12 12 ASP HB2 H 2.72 0.02 2 114 12 12 ASP HB3 H 2.77 0.02 2 115 12 12 ASP C C 176.55 0.2 1 116 12 12 ASP CA C 55.02 0.2 1 117 12 12 ASP CB C 43.09 0.2 1 118 12 12 ASP N N 119.88 0.1 1 119 13 13 SER H H 9.07 0.02 1 120 13 13 SER HA H 4.23 0.02 1 121 13 13 SER HB2 H 3.90 0.02 2 122 13 13 SER HB3 H 3.98 0.02 2 123 13 13 SER C C 175.25 0.2 1 124 13 13 SER CA C 62.29 0.2 1 125 13 13 SER CB C 63.16 0.2 1 126 13 13 SER N N 122.97 0.1 1 127 14 14 TYR H H 7.80 0.02 1 128 14 14 TYR HA H 4.14 0.02 1 129 14 14 TYR HB2 H 3.07 0.02 2 130 14 14 TYR HB3 H 3.14 0.02 2 131 14 14 TYR HD1 H 7.00 0.02 1 132 14 14 TYR HD2 H 7.00 0.02 1 133 14 14 TYR HE1 H 6.83 0.02 1 134 14 14 TYR HE2 H 6.83 0.02 1 135 14 14 TYR C C 176.03 0.2 1 136 14 14 TYR CA C 61.60 0.2 1 137 14 14 TYR CB C 39.03 0.2 1 138 14 14 TYR CD1 C 132.61 0.2 1 139 14 14 TYR CD2 C 132.61 0.2 1 140 14 14 TYR CE1 C 118.40 0.2 1 141 14 14 TYR CE2 C 118.40 0.2 1 142 14 14 TYR N N 121.73 0.1 1 143 15 15 GLN H H 8.57 0.02 1 144 15 15 GLN HA H 3.70 0.02 1 145 15 15 GLN HB2 H 2.17 0.02 2 146 15 15 GLN HB3 H 2.21 0.02 2 147 15 15 GLN HG2 H 2.61 0.02 2 148 15 15 GLN HG3 H 2.76 0.02 2 149 15 15 GLN HE21 H 6.98 0.02 2 150 15 15 GLN HE22 H 7.58 0.02 2 151 15 15 GLN C C 179.13 0.2 1 152 15 15 GLN CA C 58.66 0.2 1 153 15 15 GLN CB C 28.11 0.2 1 154 15 15 GLN CG C 34.25 0.2 1 155 15 15 GLN N N 115.26 0.1 1 156 15 15 GLN NE2 N 111.46 0.1 1 157 16 16 LEU H H 7.64 0.02 1 158 16 16 LEU HA H 4.15 0.02 1 159 16 16 LEU HB2 H 1.79 0.02 2 160 16 16 LEU HB3 H 1.85 0.02 2 161 16 16 LEU HG H 1.69 0.02 1 162 16 16 LEU HD1 H 0.93 0.02 2 163 16 16 LEU HD2 H 0.95 0.02 2 164 16 16 LEU C C 178.10 0.2 1 165 16 16 LEU CA C 58.22 0.2 1 166 16 16 LEU CB C 42.09 0.2 1 167 16 16 LEU CG C 28.06 0.2 1 168 16 16 LEU CD1 C 25.51 0.2 2 169 16 16 LEU CD2 C 24.78 0.2 2 170 16 16 LEU N N 121.73 0.1 1 171 17 17 LEU H H 7.92 0.02 1 172 17 17 LEU HA H 3.91 0.02 1 173 17 17 LEU HB2 H 1.27 0.02 2 174 17 17 LEU HB3 H 1.96 0.02 2 175 17 17 LEU HD1 H 0.88 0.02 2 176 17 17 LEU HD2 H 1.02 0.02 2 177 17 17 LEU C C 179.68 0.2 1 178 17 17 LEU CA C 58.23 0.2 1 179 17 17 LEU CB C 41.90 0.2 1 180 17 17 LEU CD1 C 23.33 0.2 2 181 17 17 LEU CD2 C 25.88 0.2 2 182 17 17 LEU N N 117.42 0.1 1 183 18 18 LYS H H 8.24 0.02 1 184 18 18 LYS HA H 4.11 0.02 1 185 18 18 LYS HB2 H 1.87 0.02 2 186 18 18 LYS HB3 H 1.97 0.02 2 187 18 18 LYS HG2 H 1.21 0.02 1 188 18 18 LYS HG3 H 1.21 0.02 1 189 18 18 LYS HD2 H 1.53 0.02 1 190 18 18 LYS HD3 H 1.53 0.02 1 191 18 18 LYS HE2 H 2.88 0.02 2 192 18 18 LYS HE3 H 3.01 0.02 2 193 18 18 LYS C C 178.43 0.2 1 194 18 18 LYS CA C 59.54 0.2 1 195 18 18 LYS CB C 30.54 0.2 1 196 18 18 LYS CG C 24.44 0.2 1 197 18 18 LYS CD C 28.79 0.2 1 198 18 18 LYS CE C 41.54 0.2 1 199 18 18 LYS N N 118.96 0.1 1 200 19 19 ALA H H 7.76 0.02 1 201 19 19 ALA HA H 4.30 0.02 1 202 19 19 ALA HB H 1.61 0.02 1 203 19 19 ALA C C 179.83 0.2 1 204 19 19 ALA CA C 54.79 0.2 1 205 19 19 ALA CB C 18.22 0.2 1 206 19 19 ALA N N 120.81 0.1 1 207 20 20 TYR H H 8.07 0.02 1 208 20 20 TYR HA H 4.20 0.02 1 209 20 20 TYR HD1 H 7.23 0.02 1 210 20 20 TYR HD2 H 7.23 0.02 1 211 20 20 TYR HE1 H 6.77 0.02 1 212 20 20 TYR HE2 H 6.77 0.02 1 213 20 20 TYR CA C 58.22 0.2 1 214 20 20 TYR CB C 39.16 0.2 1 215 20 20 TYR CD1 C 132.59 0.2 1 216 20 20 TYR CD2 C 132.59 0.2 1 217 20 20 TYR CE1 C 117.86 0.2 1 218 20 20 TYR CE2 C 117.86 0.2 1 219 20 20 TYR N N 117.73 0.1 1 220 21 21 ASP H H 8.16 0.02 1 221 21 21 ASP HA H 4.48 0.02 1 222 21 21 ASP HB2 H 2.63 0.02 2 223 21 21 ASP HB3 H 3.18 0.02 2 224 21 21 ASP C C 175.27 0.2 1 225 21 21 ASP CA C 55.38 0.2 1 226 21 21 ASP CB C 39.43 0.2 1 227 21 21 ASP N N 118.03 0.1 1 228 22 22 VAL H H 7.85 0.02 1 229 22 22 VAL HA H 3.86 0.02 1 230 22 22 VAL HB H 1.84 0.02 1 231 22 22 VAL HG1 H 0.90 0.02 2 232 22 22 VAL HG2 H 1.13 0.02 2 233 22 22 VAL C C 176.16 0.2 1 234 22 22 VAL CA C 63.03 0.2 1 235 22 22 VAL CB C 32.80 0.2 1 236 22 22 VAL CG1 C 21.14 0.2 2 237 22 22 VAL CG2 C 23.33 0.2 2 238 22 22 VAL N N 118.96 0.1 1 239 23 23 ASN H H 8.77 0.02 1 240 23 23 ASN HA H 4.83 0.02 1 241 23 23 ASN HB2 H 2.98 0.02 2 242 23 23 ASN HB3 H 3.25 0.02 2 243 23 23 ASN HD21 H 7.19 0.02 2 244 23 23 ASN HD22 H 7.89 0.02 2 245 23 23 ASN C C 175.60 0.2 1 246 23 23 ASN CA C 52.41 0.2 1 247 23 23 ASN CB C 37.05 0.2 1 248 23 23 ASN N N 124.51 0.1 1 249 23 23 ASN ND2 N 112.29 0.1 1 250 24 24 ILE H H 8.38 0.02 1 251 24 24 ILE HA H 3.63 0.02 1 252 24 24 ILE HB H 2.22 0.02 1 253 24 24 ILE HG12 H 1.38 0.02 2 254 24 24 ILE HG13 H 1.84 0.02 2 255 24 24 ILE HG2 H 1.02 0.02 1 256 24 24 ILE HD1 H 0.90 0.02 1 257 24 24 ILE C C 177.57 0.2 1 258 24 24 ILE CA C 64.85 0.2 1 259 24 24 ILE CB C 37.17 0.2 1 260 24 24 ILE CG1 C 28.79 0.2 1 261 24 24 ILE CG2 C 17.87 0.2 1 262 24 24 ILE CD1 C 12.00 0.2 1 263 24 24 ILE N N 130.68 0.1 1 264 25 25 SER H H 8.72 0.02 1 265 25 25 SER HA H 4.37 0.02 1 266 25 25 SER HB2 H 4.15 0.02 2 267 25 25 SER HB3 H 4.22 0.02 2 268 25 25 SER C C 176.50 0.2 1 269 25 25 SER CA C 63.64 0.2 1 270 25 25 SER CB C 68.58 0.2 1 271 25 25 SER N N 116.80 0.1 1 272 26 26 GLY H H 8.06 0.02 1 273 26 26 GLY HA2 H 3.82 0.02 2 274 26 26 GLY HA3 H 3.96 0.02 2 275 26 26 GLY C C 175.95 0.2 1 276 26 26 GLY CA C 47.53 0.2 1 277 26 26 GLY N N 109.71 0.1 1 278 27 27 LEU H H 8.01 0.02 1 279 27 27 LEU HA H 4.29 0.02 1 280 27 27 LEU HB2 H 1.75 0.02 2 281 27 27 LEU HB3 H 2.06 0.02 2 282 27 27 LEU HD1 H 0.90 0.02 2 283 27 27 LEU HD2 H 0.95 0.02 2 284 27 27 LEU C C 180.07 0.2 1 285 27 27 LEU CA C 58.29 0.2 1 286 27 27 LEU CB C 42.28 0.2 1 287 27 27 LEU CD1 C 26.60 0.2 2 288 27 27 LEU CD2 C 23.69 0.2 2 289 27 27 LEU N N 124.51 0.1 1 290 28 28 VAL H H 8.77 0.02 1 291 28 28 VAL HA H 3.57 0.02 1 292 28 28 VAL HB H 2.23 0.02 1 293 28 28 VAL HG1 H 1.05 0.02 2 294 28 28 VAL HG2 H 1.14 0.02 2 295 28 28 VAL C C 177.48 0.2 1 296 28 28 VAL CA C 67.40 0.2 1 297 28 28 VAL CB C 31.70 0.2 1 298 28 28 VAL CG1 C 23.20 0.2 2 299 28 28 VAL CG2 C 23.69 0.2 2 300 28 28 VAL N N 119.88 0.1 1 301 29 29 SER H H 9.03 0.02 1 302 29 29 SER HA H 4.34 0.02 1 303 29 29 SER HB2 H 4.27 0.02 1 304 29 29 SER HB3 H 4.27 0.02 1 305 29 29 SER C C 177.86 0.2 1 306 29 29 SER CA C 63.32 0.2 1 307 29 29 SER CB C 65.99 0.2 1 308 29 29 SER N N 115.57 0.1 1 309 30 30 THR H H 8.52 0.02 1 310 30 30 THR HA H 4.09 0.02 1 311 30 30 THR HB H 4.38 0.02 1 312 30 30 THR HG2 H 1.38 0.02 1 313 30 30 THR C C 176.26 0.2 1 314 30 30 THR CA C 67.00 0.2 1 315 30 30 THR CB C 68.86 0.2 1 316 30 30 THR CG2 C 21.56 0.2 1 317 30 30 THR N N 117.11 0.1 1 318 31 31 THR H H 7.89 0.02 1 319 31 31 THR HA H 4.16 0.02 1 320 31 31 THR HB H 4.49 0.02 1 321 31 31 THR HG2 H 1.39 0.02 1 322 31 31 THR C C 176.96 0.2 1 323 31 31 THR CA C 66.00 0.2 1 324 31 31 THR CB C 67.77 0.2 1 325 31 31 THR CG2 C 21.14 0.2 1 326 31 31 THR N N 118.65 0.1 1 327 32 32 MET H H 8.53 0.02 1 328 32 32 MET HA H 3.98 0.02 1 329 32 32 MET HB2 H 2.40 0.02 2 330 32 32 MET HB3 H 2.48 0.02 2 331 32 32 MET HG2 H 2.99 0.02 2 332 32 32 MET HG3 H 3.16 0.02 2 333 32 32 MET HE H 2.10 0.02 1 334 32 32 MET C C 177.57 0.2 1 335 32 32 MET CA C 60.72 0.2 1 336 32 32 MET CB C 33.53 0.2 1 337 32 32 MET CG C 31.34 0.2 1 338 32 32 MET CE C 17.86 0.2 1 339 32 32 MET N N 120.19 0.1 1 340 33 33 GLN H H 8.64 0.02 1 341 33 33 GLN HA H 4.30 0.02 1 342 33 33 GLN HB2 H 2.04 0.02 2 343 33 33 GLN HB3 H 2.26 0.02 2 344 33 33 GLN HG2 H 2.48 0.02 2 345 33 33 GLN HG3 H 2.66 0.02 2 346 33 33 GLN HE21 H 7.01 0.02 2 347 33 33 GLN HE22 H 7.40 0.02 2 348 33 33 GLN C C 179.07 0.2 1 349 33 33 GLN CA C 59.16 0.2 1 350 33 33 GLN CB C 29.23 0.2 1 351 33 33 GLN N N 119.58 0.1 1 352 33 33 GLN NE2 N 111.69 0.1 1 353 34 34 ASN H H 8.55 0.02 1 354 34 34 ASN HA H 4.59 0.02 1 355 34 34 ASN HB2 H 2.99 0.02 2 356 34 34 ASN HB3 H 3.16 0.02 2 357 34 34 ASN HD21 H 7.06 0.02 2 358 34 34 ASN HD22 H 7.85 0.02 2 359 34 34 ASN C C 178.31 0.2 1 360 34 34 ASN CA C 56.97 0.2 1 361 34 34 ASN CB C 37.90 0.2 1 362 34 34 ASN N N 118.96 0.1 1 363 34 34 ASN ND2 N 112.22 0.1 1 364 35 35 GLU H H 8.34 0.02 1 365 35 35 GLU HA H 4.60 0.02 1 366 35 35 GLU C C 177.99 0.2 1 367 35 35 GLU CA C 58.31 0.2 1 368 35 35 GLU CB C 30.21 0.2 1 369 35 35 GLU N N 122.66 0.1 1 370 36 36 ALA H H 8.63 0.02 1 371 36 36 ALA HA H 4.03 0.02 1 372 36 36 ALA HB H 1.62 0.02 1 373 36 36 ALA C C 179.00 0.2 1 374 36 36 ALA CA C 55.38 0.2 1 375 36 36 ALA CB C 17.87 0.2 1 376 36 36 ALA N N 121.73 0.1 1 377 37 37 ARG H H 7.92 0.02 1 378 37 37 ARG HA H 4.01 0.02 1 379 37 37 ARG HB2 H 2.05 0.02 1 380 37 37 ARG HB3 H 2.05 0.02 1 381 37 37 ARG HG2 H 1.70 0.02 2 382 37 37 ARG HG3 H 1.93 0.02 2 383 37 37 ARG HD2 H 2.98 0.02 2 384 37 37 ARG HD3 H 3.31 0.02 2 385 37 37 ARG C C 179.02 0.2 1 386 37 37 ARG CA C 59.39 0.2 1 387 37 37 ARG CB C 30.25 0.2 1 388 37 37 ARG CG C 27.85 0.2 1 389 37 37 ARG CD C 43.00 0.2 1 390 37 37 ARG N N 116.80 0.1 1 391 38 38 ARG H H 7.83 0.02 1 392 38 38 ARG HA H 4.10 0.02 1 393 38 38 ARG HB2 H 2.14 0.02 1 394 38 38 ARG HB3 H 2.14 0.02 1 395 38 38 ARG HD2 H 3.31 0.02 1 396 38 38 ARG HD3 H 3.31 0.02 1 397 38 38 ARG C C 178.90 0.2 1 398 38 38 ARG CA C 59.79 0.2 1 399 38 38 ARG CB C 30.32 0.2 1 400 38 38 ARG CD C 43.85 0.2 1 401 38 38 ARG N N 121.12 0.1 1 402 39 39 LEU H H 8.41 0.02 1 403 39 39 LEU HA H 3.96 0.02 1 404 39 39 LEU HB2 H 1.11 0.02 2 405 39 39 LEU HB3 H 1.76 0.02 2 406 39 39 LEU HG H 1.69 0.02 1 407 39 39 LEU HD1 H 0.68 0.02 2 408 39 39 LEU HD2 H 0.76 0.02 2 409 39 39 LEU C C 176.81 0.2 1 410 39 39 LEU CA C 57.57 0.2 1 411 39 39 LEU CB C 41.90 0.2 1 412 39 39 LEU CG C 27.28 0.2 1 413 39 39 LEU CD1 C 22.60 0.2 2 414 39 39 LEU CD2 C 25.88 0.2 2 415 39 39 LEU N N 119.27 0.1 1 416 40 40 ARG H H 8.29 0.02 1 417 40 40 ARG HA H 4.51 0.02 1 418 40 40 ARG HB2 H 1.88 0.02 1 419 40 40 ARG HB3 H 1.88 0.02 1 420 40 40 ARG HG2 H 1.58 0.02 1 421 40 40 ARG HG3 H 1.58 0.02 1 422 40 40 ARG C C 176.46 0.2 1 423 40 40 ARG CA C 55.75 0.2 1 424 40 40 ARG CB C 33.07 0.2 1 425 40 40 ARG N N 120.50 0.1 1 426 41 41 ALA H H 8.30 0.02 1 427 41 41 ALA HA H 4.34 0.02 1 428 41 41 ALA HB H 1.48 0.02 1 429 41 41 ALA C C 178.11 0.2 1 430 41 41 ALA CA C 53.56 0.2 1 431 41 41 ALA CB C 19.78 0.2 1 432 41 41 ALA N N 124.82 0.1 1 433 42 42 GLU H H 8.34 0.02 1 434 42 42 GLU HA H 4.33 0.02 1 435 42 42 GLU HB2 H 2.05 0.02 2 436 42 42 GLU HB3 H 2.13 0.02 2 437 42 42 GLU HG2 H 2.34 0.02 1 438 42 42 GLU HG3 H 2.34 0.02 1 439 42 42 GLU CA C 57.20 0.2 1 440 42 42 GLU CB C 30.17 0.2 1 441 42 42 GLU CG C 36.44 0.2 1 442 42 42 GLU N N 119.64 0.1 1 443 44 44 TRP HD1 H 7.34 0.02 1 444 44 44 TRP HE1 H 10.19 0.02 1 445 44 44 TRP HE3 H 7.65 0.02 1 446 44 44 TRP HZ2 H 7.51 0.02 1 447 44 44 TRP HZ3 H 7.18 0.02 1 448 44 44 TRP HH2 H 7.26 0.02 1 449 44 44 TRP CD1 C 127.10 0.2 1 450 44 44 TRP CE3 C 121.00 0.2 1 451 44 44 TRP CZ2 C 114.58 0.2 1 452 44 44 TRP CZ3 C 121.93 0.2 1 453 44 44 TRP CH2 C 124.59 0.2 1 454 44 44 TRP NE1 N 129.20 0.2 1 455 47 47 GLU CA C 57.20 0.2 1 456 48 48 ASN H H 8.40 0.02 1 457 48 48 ASN HA H 4.70 0.02 1 458 48 48 ASN HB2 H 2.73 0.02 2 459 48 48 ASN HB3 H 2.80 0.02 2 460 48 48 ASN C C 175.16 0.2 1 461 48 48 ASN CA C 53.56 0.2 1 462 48 48 ASN CB C 38.99 0.2 1 463 48 48 ASN N N 119.27 0.1 1 464 49 49 GLN H H 8.22 0.02 1 465 49 49 GLN HA H 4.35 0.02 1 466 49 49 GLN HB2 H 2.06 0.02 1 467 49 49 GLN HB3 H 2.06 0.02 1 468 49 49 GLN HG2 H 2.42 0.02 1 469 49 49 GLN HG3 H 2.42 0.02 1 470 49 49 GLN HE21 H 6.89 0.02 2 471 49 49 GLN HE22 H 7.56 0.02 2 472 49 49 GLN C C 176.34 0.2 1 473 49 49 GLN CA C 56.50 0.2 1 474 49 49 GLN CB C 29.61 0.2 1 475 49 49 GLN CG C 33.89 0.2 1 476 49 49 GLN N N 120.19 0.1 1 477 49 49 GLN NE2 N 112.31 0.1 1 478 50 50 GLU H H 8.45 0.02 1 479 50 50 GLU HA H 4.33 0.02 1 480 50 50 GLU HB2 H 2.06 0.02 2 481 50 50 GLU HB3 H 2.14 0.02 2 482 50 50 GLU HG2 H 2.22 0.02 2 483 50 50 GLU HG3 H 2.36 0.02 2 484 50 50 GLU C C 177.26 0.2 1 485 50 50 GLU CA C 57.29 0.2 1 486 50 50 GLU CB C 30.19 0.2 1 487 50 50 GLU CG C 36.44 0.2 1 488 50 50 GLU N N 121.43 0.1 1 489 51 51 GLY H H 8.40 0.02 1 490 51 51 GLY HA2 H 4.03 0.02 1 491 51 51 GLY HA3 H 4.03 0.02 1 492 51 51 GLY C C 174.26 0.2 1 493 51 51 GLY CA C 45.77 0.2 1 494 51 51 GLY N N 109.71 0.1 1 495 52 52 MET H H 8.10 0.02 1 496 52 52 MET HA H 4.51 0.02 1 497 52 52 MET HB2 H 2.08 0.02 2 498 52 52 MET HB3 H 2.16 0.02 2 499 52 52 MET HG2 H 2.58 0.02 2 500 52 52 MET HG3 H 2.65 0.02 2 501 52 52 MET HE H 2.18 0.02 1 502 52 52 MET CA C 55.81 0.2 1 503 52 52 MET CB C 37.80 0.2 1 504 52 52 MET CG C 32.43 0.2 1 505 52 52 MET CE C 17.01 0.2 1 506 52 52 MET N N 119.55 0.1 1 507 54 54 GLU C C 177.03 0.2 1 508 54 54 GLU CA C 57.27 0.2 1 509 54 54 GLU CB C 30.13 0.2 1 510 55 55 VAL H H 7.98 0.02 1 511 55 55 VAL HA H 4.08 0.02 1 512 55 55 VAL HB H 2.16 0.02 1 513 55 55 VAL HG1 H 1.00 0.02 2 514 55 55 VAL HG2 H 1.01 0.02 2 515 55 55 VAL C C 176.20 0.2 1 516 55 55 VAL CA C 63.03 0.2 1 517 55 55 VAL CB C 32.91 0.2 1 518 55 55 VAL CG1 C 21.51 0.2 2 519 55 55 VAL CG2 C 20.78 0.2 2 520 55 55 VAL N N 120.50 0.1 1 521 56 56 ALA H H 8.21 0.02 1 522 56 56 ALA HA H 4.29 0.02 1 523 56 56 ALA HB H 1.45 0.02 1 524 56 56 ALA C C 178.03 0.2 1 525 56 56 ALA CA C 53.54 0.2 1 526 56 56 ALA CB C 19.47 0.2 1 527 56 56 ALA N N 125.63 0.1 1 528 57 57 ARG H H 8.03 0.02 1 529 57 57 ARG HA H 4.29 0.02 1 530 57 57 ARG HB2 H 1.78 0.02 1 531 57 57 ARG HB3 H 1.78 0.02 1 532 57 57 ARG HD2 H 3.14 0.02 2 533 57 57 ARG HD3 H 3.20 0.02 2 534 57 57 ARG C C 176.35 0.2 1 535 57 57 ARG CA C 56.74 0.2 1 536 57 57 ARG CB C 30.82 0.2 1 537 57 57 ARG CD C 43.36 0.2 1 538 57 57 ARG N N 119.27 0.1 1 539 58 58 PHE H H 8.13 0.02 1 540 58 58 PHE HA H 4.61 0.02 1 541 58 58 PHE HB2 H 3.11 0.02 2 542 58 58 PHE HB3 H 3.23 0.02 2 543 58 58 PHE HD1 H 7.28 0.02 1 544 58 58 PHE HD2 H 7.28 0.02 1 545 58 58 PHE HE1 H 7.38 0.02 1 546 58 58 PHE HE2 H 7.38 0.02 1 547 58 58 PHE C C 176.01 0.2 1 548 58 58 PHE CA C 58.50 0.2 1 549 58 58 PHE CB C 38.99 0.2 1 550 58 58 PHE N N 120.81 0.1 1 551 59 59 ILE H H 8.00 0.02 1 552 59 59 ILE HA H 4.08 0.02 1 553 59 59 ILE HB H 1.89 0.02 1 554 59 59 ILE HG12 H 1.21 0.02 2 555 59 59 ILE HG13 H 1.55 0.02 2 556 59 59 ILE HG2 H 0.92 0.02 1 557 59 59 ILE HD1 H 0.89 0.02 1 558 59 59 ILE C C 176.27 0.2 1 559 59 59 ILE CA C 61.57 0.2 1 560 59 59 ILE CB C 39.16 0.2 1 561 59 59 ILE CG1 C 27.30 0.2 1 562 59 59 ILE CG2 C 17.59 0.2 1 563 59 59 ILE CD1 C 12.76 0.2 1 564 59 59 ILE N N 122.04 0.1 1 565 60 60 GLU H H 8.30 0.02 1 566 60 60 GLU HA H 4.25 0.02 1 567 60 60 GLU HB2 H 2.06 0.02 2 568 60 60 GLU HB3 H 2.13 0.02 2 569 60 60 GLU HG2 H 2.34 0.02 1 570 60 60 GLU HG3 H 2.34 0.02 1 571 60 60 GLU C C 176.76 0.2 1 572 60 60 GLU CA C 57.29 0.2 1 573 60 60 GLU CB C 30.18 0.2 1 574 60 60 GLU CG C 36.44 0.2 1 575 60 60 GLU N N 123.58 0.1 1 576 61 61 MET H H 8.17 0.02 1 577 61 61 MET HA H 4.28 0.02 1 578 61 61 MET C C 176.56 0.2 1 579 61 61 MET CA C 57.27 0.2 1 580 61 61 MET CE C 17.00 0.2 1 581 61 61 MET N N 118.03 0.1 1 582 62 62 ASN H H 8.08 0.02 1 583 62 62 ASN HA H 4.72 0.02 1 584 62 62 ASN HB2 H 2.49 0.02 2 585 62 62 ASN HB3 H 2.74 0.02 2 586 62 62 ASN HD21 H 6.78 0.02 2 587 62 62 ASN HD22 H 7.37 0.02 2 588 62 62 ASN C C 175.71 0.2 1 589 62 62 ASN CA C 53.61 0.2 1 590 62 62 ASN CB C 39.12 0.2 1 591 62 62 ASN N N 117.99 0.1 1 592 62 62 ASN ND2 N 113.25 0.1 1 593 63 63 GLY H H 8.34 0.02 1 594 63 63 GLY HA2 H 4.00 0.02 1 595 63 63 GLY HA3 H 4.00 0.02 1 596 63 63 GLY C C 174.03 0.2 1 597 63 63 GLY CA C 45.59 0.2 1 598 63 63 GLY N N 109.09 0.1 1 599 64 64 SER H H 8.12 0.02 1 600 64 64 SER HA H 4.48 0.02 1 601 64 64 SER HB2 H 3.85 0.02 2 602 64 64 SER HB3 H 4.00 0.02 2 603 64 64 SER C C 174.13 0.2 1 604 64 64 SER CA C 58.29 0.2 1 605 64 64 SER CB C 63.93 0.2 1 606 64 64 SER N N 115.26 0.1 1 607 65 65 PHE H H 8.25 0.02 1 608 65 65 PHE HA H 4.69 0.02 1 609 65 65 PHE HB2 H 3.08 0.02 2 610 65 65 PHE HB3 H 3.25 0.02 2 611 65 65 PHE HD1 H 7.32 0.02 1 612 65 65 PHE HD2 H 7.32 0.02 1 613 65 65 PHE HE1 H 7.40 0.02 1 614 65 65 PHE HE2 H 7.40 0.02 1 615 65 65 PHE C C 175.58 0.2 1 616 65 65 PHE CA C 57.57 0.2 1 617 65 65 PHE CB C 39.57 0.2 1 618 65 65 PHE N N 121.73 0.1 1 619 66 66 ALA H H 8.20 0.02 1 620 66 66 ALA HA H 4.35 0.02 1 621 66 66 ALA HB H 1.41 0.02 1 622 66 66 ALA C C 177.22 0.2 1 623 66 66 ALA CA C 52.83 0.2 1 624 66 66 ALA CB C 19.47 0.2 1 625 66 66 ALA N N 124.82 0.1 1 626 67 67 ASP H H 8.17 0.02 1 627 67 67 ASP HA H 4.62 0.02 1 628 67 67 ASP HB2 H 2.68 0.02 1 629 67 67 ASP HB3 H 2.68 0.02 1 630 67 67 ASP C C 176.44 0.2 1 631 67 67 ASP CA C 54.29 0.2 1 632 67 67 ASP CB C 41.35 0.2 1 633 67 67 ASP N N 119.58 0.1 1 634 68 68 GLU H H 8.35 0.02 1 635 68 68 GLU HA H 4.31 0.02 1 636 68 68 GLU HB2 H 2.07 0.02 2 637 68 68 GLU HB3 H 2.15 0.02 2 638 68 68 GLU HG2 H 2.36 0.02 1 639 68 68 GLU HG3 H 2.36 0.02 1 640 68 68 GLU C C 176.25 0.2 1 641 68 68 GLU CA C 57.01 0.2 1 642 68 68 GLU CB C 30.44 0.2 1 643 68 68 GLU CG C 36.36 0.2 1 644 68 68 GLU N N 121.12 0.1 1 645 69 69 ASN H H 8.35 0.02 1 646 69 69 ASN HA H 4.70 0.02 1 647 69 69 ASN HB2 H 2.73 0.02 2 648 69 69 ASN HB3 H 2.79 0.02 2 649 69 69 ASN C C 175.54 0.2 1 650 69 69 ASN CA C 53.51 0.2 1 651 69 69 ASN CB C 38.93 0.2 1 652 69 69 ASN N N 119.27 0.1 1 653 70 70 LYS H H 8.03 0.02 1 654 70 70 LYS HA H 4.23 0.02 1 655 70 70 LYS HB2 H 1.58 0.02 2 656 70 70 LYS HB3 H 1.65 0.02 2 657 70 70 LYS C C 175.82 0.2 1 658 70 70 LYS CA C 56.21 0.2 1 659 70 70 LYS CB C 33.18 0.2 1 660 70 70 LYS CE C 40.41 0.2 1 661 70 70 LYS N N 121.43 0.1 1 662 71 71 ASP H H 8.15 0.02 1 663 71 71 ASP HA H 4.69 0.02 1 664 71 71 ASP HB2 H 2.60 0.02 2 665 71 71 ASP HB3 H 2.73 0.02 2 666 71 71 ASP C C 174.75 0.2 1 667 71 71 ASP CA C 54.25 0.2 1 668 71 71 ASP CB C 41.60 0.2 1 669 71 71 ASP N N 121.73 0.1 1 670 72 72 TRP H H 7.51 0.02 1 671 72 72 TRP HA H 4.56 0.02 1 672 72 72 TRP HB2 H 3.28 0.02 2 673 72 72 TRP HB3 H 3.37 0.02 2 674 72 72 TRP HD1 H 7.27 0.02 1 675 72 72 TRP HE1 H 10.14 0.02 1 676 72 72 TRP HE3 H 7.76 0.02 1 677 72 72 TRP HZ2 H 7.55 0.02 1 678 72 72 TRP HZ3 H 7.22 0.02 1 679 72 72 TRP HH2 H 7.27 0.02 1 680 72 72 TRP CA C 58.22 0.2 1 681 72 72 TRP CB C 30.09 0.2 1 682 72 72 TRP CD1 C 127.09 0.2 1 683 72 72 TRP CE3 C 121.52 0.2 1 684 72 72 TRP CZ2 C 114.58 0.2 1 685 72 72 TRP CZ3 C 121.77 0.2 1 686 72 72 TRP CH2 C 124.64 0.2 1 687 72 72 TRP N N 125.74 0.1 1 688 72 72 TRP NE1 N 128.80 0.1 1 stop_ save_ save_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNHA' '3D HNCO' '15N-edited TOCSY-HSQC' '3D HCCH-TOCSY' '3D HCCH-TOCSY-NNH' '3D CCH-TOCSY-NNH' '15N-edited 3D NOESY-HSQC' '13C-edited 3D NOESY-HSQC' '15N,13C-edited, 15N,13C-filtered NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'CcdA conformer b, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS HA H 4.14 0.02 1 2 2 2 LYS HB2 H 1.41 0.02 2 3 2 2 LYS HB3 H 1.61 0.02 2 4 2 2 LYS HG2 H 1.41 0.02 2 5 2 2 LYS HG3 H 1.51 0.02 2 6 2 2 LYS HD2 H 1.74 0.02 1 7 2 2 LYS HD3 H 1.74 0.02 1 8 2 2 LYS HE2 H 3.01 0.02 1 9 2 2 LYS HE3 H 3.01 0.02 1 10 2 2 LYS C C 175.74 0.2 1 11 2 2 LYS CA C 55.51 0.2 1 12 2 2 LYS CB C 34.54 0.2 1 13 2 2 LYS CG C 24.78 0.2 1 14 2 2 LYS CD C 29.52 0.2 1 15 3 3 GLN H H 9.10 0.02 1 16 3 3 GLN HA H 4.70 0.02 1 17 3 3 GLN HB2 H 1.53 0.02 1 18 3 3 GLN HB3 H 1.53 0.02 1 19 3 3 GLN HG2 H 1.80 0.02 2 20 3 3 GLN HG3 H 1.96 0.02 2 21 3 3 GLN HE21 H 6.81 0.02 2 22 3 3 GLN HE22 H 7.34 0.02 2 23 3 3 GLN C C 173.53 0.2 1 24 3 3 GLN CA C 54.26 0.2 1 25 3 3 GLN CG C 32.76 0.2 1 26 3 3 GLN N N 120.19 0.1 1 27 3 3 GLN NE2 N 110.67 0.1 1 28 4 4 ARG H H 8.69 0.02 1 29 4 4 ARG HA H 5.08 0.02 1 30 4 4 ARG HB2 H 1.73 0.02 2 31 4 4 ARG HB3 H 1.61 0.02 2 32 4 4 ARG HG2 H 1.56 0.02 1 33 4 4 ARG HG3 H 1.56 0.02 1 34 4 4 ARG HD2 H 3.15 0.02 1 35 4 4 ARG HD3 H 3.15 0.02 1 36 4 4 ARG C C 176.44 0.2 1 37 4 4 ARG CA C 55.63 0.2 1 38 4 4 ARG CB C 30.98 0.2 1 39 4 4 ARG CG C 27.33 0.2 1 40 4 4 ARG CD C 43.72 0.2 1 41 4 4 ARG N N 124.82 0.1 1 42 5 5 ILE H H 9.01 0.02 1 43 5 5 ILE HA H 4.78 0.02 1 44 5 5 ILE HB H 1.75 0.02 1 45 5 5 ILE HG12 H 0.85 0.02 2 46 5 5 ILE HG13 H 1.19 0.02 2 47 5 5 ILE HG2 H 0.25 0.02 1 48 5 5 ILE HD1 H 0.54 0.02 1 49 5 5 ILE C C 173.94 0.2 1 50 5 5 ILE CA C 59.26 0.2 1 51 5 5 ILE CB C 41.97 0.2 1 52 5 5 ILE CG1 C 26.24 0.2 1 53 5 5 ILE CG2 C 17.05 0.2 1 54 5 5 ILE CD1 C 14.88 0.2 1 55 5 5 ILE N N 119.88 0.1 1 56 6 6 THR H H 8.31 0.02 1 57 6 6 THR HA H 5.47 0.02 1 58 6 6 THR HB H 3.91 0.02 1 59 6 6 THR HG2 H 1.14 0.02 1 60 6 6 THR C C 174.55 0.2 1 61 6 6 THR CA C 60.79 0.2 1 62 6 6 THR CB C 69.51 0.2 1 63 6 6 THR CG2 C 21.90 0.2 1 64 6 6 THR N N 116.80 0.1 1 65 7 7 VAL H H 8.90 0.02 1 66 7 7 VAL HA H 4.93 0.02 1 67 7 7 VAL HB H 2.33 0.02 1 68 7 7 VAL HG1 H 0.64 0.02 2 69 7 7 VAL HG2 H 0.84 0.02 2 70 7 7 VAL C C 173.61 0.2 1 71 7 7 VAL CA C 58.97 0.2 1 72 7 7 VAL CB C 36.43 0.2 1 73 7 7 VAL CG1 C 19.07 0.2 2 74 7 7 VAL CG2 C 21.87 0.2 2 75 7 7 VAL N N 119.27 0.1 1 76 8 8 THR H H 8.38 0.02 1 77 8 8 THR HA H 4.93 0.02 1 78 8 8 THR HB H 3.99 0.02 1 79 8 8 THR HG2 H 1.13 0.02 1 80 8 8 THR C C 174.47 0.2 1 81 8 8 THR CA C 62.09 0.2 1 82 8 8 THR CB C 69.47 0.2 1 83 8 8 THR CG2 C 22.59 0.2 1 84 8 8 THR N N 119.27 0.1 1 85 9 9 VAL H H 8.91 0.02 1 86 9 9 VAL HA H 4.70 0.02 1 87 9 9 VAL HB H 2.08 0.02 1 88 9 9 VAL HG1 H 0.78 0.02 2 89 9 9 VAL HG2 H 0.87 0.02 2 90 9 9 VAL C C 179.13 0.2 1 91 9 9 VAL CA C 58.29 0.2 1 92 9 9 VAL CB C 36.05 0.2 1 93 9 9 VAL CG1 C 19.68 0.2 2 94 9 9 VAL CG2 C 22.96 0.2 2 95 9 9 VAL N N 117.42 0.1 1 96 10 10 ASP H H 8.16 0.02 1 97 10 10 ASP HA H 4.37 0.02 1 98 10 10 ASP HB2 H 2.76 0.02 2 99 10 10 ASP HB3 H 2.87 0.02 2 100 10 10 ASP C C 176.22 0.2 1 101 10 10 ASP CA C 62.33 0.2 1 102 10 10 ASP CB C 40.76 0.2 1 103 10 10 ASP N N 115.55 0.1 1 104 11 11 SER H H 8.50 0.02 1 105 11 11 SER HA H 4.46 0.02 1 106 11 11 SER HB2 H 3.92 0.02 2 107 11 11 SER HB3 H 3.98 0.02 2 108 11 11 SER C C 174.32 0.2 1 109 11 11 SER CA C 58.29 0.2 1 110 11 11 SER CB C 67.88 0.2 1 111 11 11 SER N N 121.10 0.1 1 112 12 12 ASP H H 7.91 0.02 1 113 12 12 ASP HB2 H 2.72 0.02 2 114 12 12 ASP HB3 H 2.77 0.02 2 115 12 12 ASP C C 176.55 0.2 1 116 12 12 ASP CA C 55.02 0.2 1 117 12 12 ASP CB C 43.09 0.2 1 118 12 12 ASP N N 119.88 0.1 1 119 13 13 SER H H 9.07 0.02 1 120 13 13 SER HA H 4.23 0.02 1 121 13 13 SER HB2 H 3.90 0.02 2 122 13 13 SER HB3 H 3.98 0.02 2 123 13 13 SER C C 175.25 0.2 1 124 13 13 SER CA C 62.29 0.2 1 125 13 13 SER CB C 63.16 0.2 1 126 13 13 SER N N 122.97 0.1 1 127 14 14 TYR H H 7.80 0.02 1 128 14 14 TYR HA H 4.14 0.02 1 129 14 14 TYR HB2 H 3.07 0.02 2 130 14 14 TYR HB3 H 3.14 0.02 2 131 14 14 TYR HD1 H 7.00 0.02 1 132 14 14 TYR HD2 H 7.00 0.02 1 133 14 14 TYR HE1 H 6.83 0.02 1 134 14 14 TYR HE2 H 6.83 0.02 1 135 14 14 TYR C C 176.03 0.2 1 136 14 14 TYR CA C 61.60 0.2 1 137 14 14 TYR CB C 39.03 0.2 1 138 14 14 TYR CD1 C 132.61 0.2 1 139 14 14 TYR CD2 C 132.61 0.2 1 140 14 14 TYR CE1 C 118.40 0.2 1 141 14 14 TYR CE2 C 118.40 0.2 1 142 14 14 TYR N N 121.73 0.1 1 143 15 15 GLN H H 8.57 0.02 1 144 15 15 GLN HA H 3.70 0.02 1 145 15 15 GLN HB2 H 2.17 0.02 2 146 15 15 GLN HB3 H 2.21 0.02 2 147 15 15 GLN HG2 H 2.61 0.02 2 148 15 15 GLN HG3 H 2.76 0.02 2 149 15 15 GLN HE21 H 6.98 0.02 2 150 15 15 GLN HE22 H 7.58 0.02 2 151 15 15 GLN C C 179.13 0.2 1 152 15 15 GLN CA C 58.66 0.2 1 153 15 15 GLN CB C 28.11 0.2 1 154 15 15 GLN CG C 34.25 0.2 1 155 15 15 GLN N N 115.26 0.1 1 156 15 15 GLN NE2 N 111.46 0.1 1 157 16 16 LEU H H 7.64 0.02 1 158 16 16 LEU HA H 4.15 0.02 1 159 16 16 LEU HB2 H 1.79 0.02 2 160 16 16 LEU HB3 H 1.85 0.02 2 161 16 16 LEU HG H 1.69 0.02 1 162 16 16 LEU HD1 H 0.93 0.02 2 163 16 16 LEU HD2 H 0.95 0.02 2 164 16 16 LEU C C 178.10 0.2 1 165 16 16 LEU CA C 58.22 0.2 1 166 16 16 LEU CB C 42.09 0.2 1 167 16 16 LEU CG C 28.06 0.2 1 168 16 16 LEU CD1 C 25.51 0.2 2 169 16 16 LEU CD2 C 24.78 0.2 2 170 16 16 LEU N N 121.73 0.1 1 171 17 17 LEU H H 7.92 0.02 1 172 17 17 LEU HA H 3.91 0.02 1 173 17 17 LEU HB2 H 1.27 0.02 2 174 17 17 LEU HB3 H 1.96 0.02 2 175 17 17 LEU HD1 H 0.88 0.02 2 176 17 17 LEU HD2 H 1.02 0.02 2 177 17 17 LEU C C 179.68 0.2 1 178 17 17 LEU CA C 58.23 0.2 1 179 17 17 LEU CB C 41.90 0.2 1 180 17 17 LEU CD1 C 23.33 0.2 2 181 17 17 LEU CD2 C 25.88 0.2 2 182 17 17 LEU N N 117.42 0.1 1 183 18 18 LYS H H 8.24 0.02 1 184 18 18 LYS HA H 4.11 0.02 1 185 18 18 LYS HB2 H 1.87 0.02 2 186 18 18 LYS HB3 H 1.97 0.02 2 187 18 18 LYS HG2 H 1.21 0.02 1 188 18 18 LYS HG3 H 1.21 0.02 1 189 18 18 LYS HD2 H 1.53 0.02 1 190 18 18 LYS HD3 H 1.53 0.02 1 191 18 18 LYS HE2 H 2.88 0.02 2 192 18 18 LYS HE3 H 3.01 0.02 2 193 18 18 LYS C C 178.43 0.2 1 194 18 18 LYS CA C 59.54 0.2 1 195 18 18 LYS CB C 30.54 0.2 1 196 18 18 LYS CG C 24.44 0.2 1 197 18 18 LYS CD C 28.79 0.2 1 198 18 18 LYS CE C 41.54 0.2 1 199 18 18 LYS N N 118.96 0.1 1 200 19 19 ALA H H 7.76 0.02 1 201 19 19 ALA HA H 4.30 0.02 1 202 19 19 ALA HB H 1.61 0.02 1 203 19 19 ALA C C 179.83 0.2 1 204 19 19 ALA CA C 54.79 0.2 1 205 19 19 ALA CB C 18.22 0.2 1 206 19 19 ALA N N 120.81 0.1 1 207 20 20 TYR H H 8.07 0.02 1 208 20 20 TYR HA H 4.20 0.02 1 209 20 20 TYR HD1 H 7.23 0.02 1 210 20 20 TYR HD2 H 7.23 0.02 1 211 20 20 TYR HE1 H 6.77 0.02 1 212 20 20 TYR HE2 H 6.77 0.02 1 213 20 20 TYR CA C 58.22 0.2 1 214 20 20 TYR CB C 39.16 0.2 1 215 20 20 TYR CD1 C 132.59 0.2 1 216 20 20 TYR CD2 C 132.59 0.2 1 217 20 20 TYR CE1 C 117.86 0.2 1 218 20 20 TYR CE2 C 117.86 0.2 1 219 20 20 TYR N N 117.73 0.1 1 220 21 21 ASP H H 8.16 0.02 1 221 21 21 ASP HA H 4.48 0.02 1 222 21 21 ASP HB2 H 2.63 0.02 2 223 21 21 ASP HB3 H 3.18 0.02 2 224 21 21 ASP C C 175.27 0.2 1 225 21 21 ASP CA C 55.38 0.2 1 226 21 21 ASP CB C 39.43 0.2 1 227 21 21 ASP N N 118.03 0.1 1 228 22 22 VAL H H 7.85 0.02 1 229 22 22 VAL HA H 3.86 0.02 1 230 22 22 VAL HB H 1.84 0.02 1 231 22 22 VAL HG1 H 0.90 0.02 2 232 22 22 VAL HG2 H 1.13 0.02 2 233 22 22 VAL C C 176.16 0.2 1 234 22 22 VAL CA C 63.03 0.2 1 235 22 22 VAL CB C 32.80 0.2 1 236 22 22 VAL CG1 C 21.14 0.2 2 237 22 22 VAL CG2 C 23.33 0.2 2 238 22 22 VAL N N 118.96 0.1 1 239 23 23 ASN H H 8.77 0.02 1 240 23 23 ASN HA H 4.83 0.02 1 241 23 23 ASN HB2 H 2.98 0.02 2 242 23 23 ASN HB3 H 3.25 0.02 2 243 23 23 ASN HD21 H 7.19 0.02 2 244 23 23 ASN HD22 H 7.89 0.02 2 245 23 23 ASN C C 175.60 0.2 1 246 23 23 ASN CA C 52.41 0.2 1 247 23 23 ASN CB C 37.05 0.2 1 248 23 23 ASN N N 124.51 0.1 1 249 23 23 ASN ND2 N 112.29 0.1 1 250 24 24 ILE H H 8.38 0.02 1 251 24 24 ILE HA H 3.63 0.02 1 252 24 24 ILE HB H 2.22 0.02 1 253 24 24 ILE HG12 H 1.38 0.02 2 254 24 24 ILE HG13 H 1.84 0.02 2 255 24 24 ILE HG2 H 1.02 0.02 1 256 24 24 ILE HD1 H 0.90 0.02 1 257 24 24 ILE C C 177.57 0.2 1 258 24 24 ILE CA C 64.85 0.2 1 259 24 24 ILE CB C 37.17 0.2 1 260 24 24 ILE CG1 C 28.79 0.2 1 261 24 24 ILE CG2 C 17.87 0.2 1 262 24 24 ILE CD1 C 12.00 0.2 1 263 24 24 ILE N N 130.68 0.1 1 264 25 25 SER H H 8.72 0.02 1 265 25 25 SER HA H 4.37 0.02 1 266 25 25 SER HB2 H 4.15 0.02 2 267 25 25 SER HB3 H 4.22 0.02 2 268 25 25 SER C C 176.50 0.2 1 269 25 25 SER CA C 63.64 0.2 1 270 25 25 SER CB C 68.58 0.2 1 271 25 25 SER N N 116.80 0.1 1 272 26 26 GLY H H 8.06 0.02 1 273 26 26 GLY HA2 H 3.82 0.02 2 274 26 26 GLY HA3 H 3.96 0.02 2 275 26 26 GLY C C 175.95 0.2 1 276 26 26 GLY CA C 47.53 0.2 1 277 26 26 GLY N N 109.71 0.1 1 278 27 27 LEU H H 8.01 0.02 1 279 27 27 LEU HA H 4.29 0.02 1 280 27 27 LEU HB2 H 1.75 0.02 2 281 27 27 LEU HB3 H 2.06 0.02 2 282 27 27 LEU HD1 H 0.90 0.02 2 283 27 27 LEU HD2 H 0.95 0.02 2 284 27 27 LEU C C 180.07 0.2 1 285 27 27 LEU CA C 58.29 0.2 1 286 27 27 LEU CB C 42.28 0.2 1 287 27 27 LEU CD1 C 26.60 0.2 2 288 27 27 LEU CD2 C 23.69 0.2 2 289 27 27 LEU N N 124.51 0.1 1 290 28 28 VAL H H 8.77 0.02 1 291 28 28 VAL HA H 3.57 0.02 1 292 28 28 VAL HB H 2.23 0.02 1 293 28 28 VAL HG1 H 1.05 0.02 2 294 28 28 VAL HG2 H 1.14 0.02 2 295 28 28 VAL C C 177.48 0.2 1 296 28 28 VAL CA C 67.40 0.2 1 297 28 28 VAL CB C 31.70 0.2 1 298 28 28 VAL CG1 C 23.20 0.2 2 299 28 28 VAL CG2 C 23.69 0.2 2 300 28 28 VAL N N 119.88 0.1 1 301 29 29 SER H H 9.03 0.02 1 302 29 29 SER HA H 4.34 0.02 1 303 29 29 SER HB2 H 4.27 0.02 1 304 29 29 SER HB3 H 4.27 0.02 1 305 29 29 SER C C 177.86 0.2 1 306 29 29 SER CA C 63.32 0.2 1 307 29 29 SER CB C 65.99 0.2 1 308 29 29 SER N N 115.57 0.1 1 309 30 30 THR H H 8.52 0.02 1 310 30 30 THR HA H 4.09 0.02 1 311 30 30 THR HB H 4.38 0.02 1 312 30 30 THR HG2 H 1.38 0.02 1 313 30 30 THR C C 176.26 0.2 1 314 30 30 THR CA C 67.00 0.2 1 315 30 30 THR CB C 68.86 0.2 1 316 30 30 THR CG2 C 21.56 0.2 1 317 30 30 THR N N 117.11 0.1 1 318 31 31 THR H H 7.89 0.02 1 319 31 31 THR HA H 4.16 0.02 1 320 31 31 THR HB H 4.49 0.02 1 321 31 31 THR HG2 H 1.39 0.02 1 322 31 31 THR C C 176.96 0.2 1 323 31 31 THR CA C 66.00 0.2 1 324 31 31 THR CB C 67.77 0.2 1 325 31 31 THR CG2 C 21.14 0.2 1 326 31 31 THR N N 118.65 0.1 1 327 32 32 MET H H 8.53 0.02 1 328 32 32 MET HA H 3.98 0.02 1 329 32 32 MET HB2 H 2.40 0.02 2 330 32 32 MET HB3 H 2.48 0.02 2 331 32 32 MET HG2 H 2.99 0.02 2 332 32 32 MET HG3 H 3.16 0.02 2 333 32 32 MET HE H 2.10 0.02 1 334 32 32 MET C C 177.57 0.2 1 335 32 32 MET CA C 60.72 0.2 1 336 32 32 MET CB C 33.53 0.2 1 337 32 32 MET CG C 31.34 0.2 1 338 32 32 MET CE C 17.86 0.2 1 339 32 32 MET N N 120.19 0.1 1 340 33 33 GLN H H 8.64 0.02 1 341 33 33 GLN HA H 4.30 0.02 1 342 33 33 GLN HB2 H 2.04 0.02 2 343 33 33 GLN HB3 H 2.26 0.02 2 344 33 33 GLN HG2 H 2.48 0.02 2 345 33 33 GLN HG3 H 2.66 0.02 2 346 33 33 GLN HE21 H 7.01 0.02 2 347 33 33 GLN HE22 H 7.40 0.02 2 348 33 33 GLN C C 179.07 0.2 1 349 33 33 GLN CA C 59.16 0.2 1 350 33 33 GLN CB C 29.23 0.2 1 351 33 33 GLN N N 119.58 0.1 1 352 33 33 GLN NE2 N 111.69 0.1 1 353 34 34 ASN H H 8.55 0.02 1 354 34 34 ASN HA H 4.59 0.02 1 355 34 34 ASN HB2 H 2.99 0.02 2 356 34 34 ASN HB3 H 3.16 0.02 2 357 34 34 ASN HD21 H 7.06 0.02 2 358 34 34 ASN HD22 H 7.85 0.02 2 359 34 34 ASN C C 178.31 0.2 1 360 34 34 ASN CA C 56.97 0.2 1 361 34 34 ASN CB C 37.90 0.2 1 362 34 34 ASN N N 118.96 0.1 1 363 34 34 ASN ND2 N 112.22 0.1 1 364 35 35 GLU H H 8.34 0.02 1 365 35 35 GLU HA H 4.60 0.02 1 366 35 35 GLU C C 177.99 0.2 1 367 35 35 GLU CA C 58.31 0.2 1 368 35 35 GLU CB C 30.21 0.2 1 369 35 35 GLU N N 122.66 0.1 1 370 36 36 ALA H H 8.63 0.02 1 371 36 36 ALA HA H 4.03 0.02 1 372 36 36 ALA HB H 1.62 0.02 1 373 36 36 ALA C C 179.00 0.2 1 374 36 36 ALA CA C 55.38 0.2 1 375 36 36 ALA CB C 17.87 0.2 1 376 36 36 ALA N N 121.73 0.1 1 377 37 37 ARG H H 7.92 0.02 1 378 37 37 ARG HA H 4.01 0.02 1 379 37 37 ARG HB2 H 2.05 0.02 1 380 37 37 ARG HB3 H 2.05 0.02 1 381 37 37 ARG HG2 H 1.70 0.02 2 382 37 37 ARG HG3 H 1.93 0.02 2 383 37 37 ARG HD2 H 2.98 0.02 2 384 37 37 ARG HD3 H 3.31 0.02 2 385 37 37 ARG C C 179.02 0.2 1 386 37 37 ARG CA C 59.39 0.2 1 387 37 37 ARG CB C 30.25 0.2 1 388 37 37 ARG CG C 27.85 0.2 1 389 37 37 ARG CD C 43.00 0.2 1 390 37 37 ARG N N 116.80 0.1 1 391 38 38 ARG H H 7.83 0.02 1 392 38 38 ARG HA H 4.10 0.02 1 393 38 38 ARG HB2 H 2.14 0.02 1 394 38 38 ARG HB3 H 2.14 0.02 1 395 38 38 ARG HD2 H 3.31 0.02 1 396 38 38 ARG HD3 H 3.31 0.02 1 397 38 38 ARG C C 178.90 0.2 1 398 38 38 ARG CA C 59.79 0.2 1 399 38 38 ARG CB C 30.32 0.2 1 400 38 38 ARG CD C 43.85 0.2 1 401 38 38 ARG N N 121.12 0.1 1 402 39 39 LEU H H 8.41 0.02 1 403 39 39 LEU HA H 3.96 0.02 1 404 39 39 LEU HB2 H 1.11 0.02 2 405 39 39 LEU HB3 H 1.76 0.02 2 406 39 39 LEU HG H 1.69 0.02 1 407 39 39 LEU HD1 H 0.68 0.02 2 408 39 39 LEU HD2 H 0.76 0.02 2 409 39 39 LEU C C 176.81 0.2 1 410 39 39 LEU CA C 57.57 0.2 1 411 39 39 LEU CB C 41.90 0.2 1 412 39 39 LEU CG C 27.28 0.2 1 413 39 39 LEU CD1 C 22.60 0.2 2 414 39 39 LEU CD2 C 25.88 0.2 2 415 39 39 LEU N N 119.27 0.1 1 416 40 40 ARG H H 8.29 0.02 1 417 40 40 ARG HA H 4.51 0.02 1 418 40 40 ARG HB2 H 1.88 0.02 1 419 40 40 ARG HB3 H 1.88 0.02 1 420 40 40 ARG HG2 H 1.58 0.02 1 421 40 40 ARG HG3 H 1.58 0.02 1 422 40 40 ARG C C 176.46 0.2 1 423 40 40 ARG CA C 55.75 0.2 1 424 40 40 ARG CB C 33.07 0.2 1 425 40 40 ARG N N 120.50 0.1 1 426 41 41 ALA H H 8.30 0.02 1 427 41 41 ALA HA H 4.34 0.02 1 428 41 41 ALA HB H 1.48 0.02 1 429 41 41 ALA C C 178.11 0.2 1 430 41 41 ALA CA C 53.56 0.2 1 431 41 41 ALA CB C 19.78 0.2 1 432 41 41 ALA N N 124.82 0.1 1 433 42 42 GLU H H 8.34 0.02 1 434 42 42 GLU HA H 4.33 0.02 1 435 42 42 GLU HB2 H 2.05 0.02 2 436 42 42 GLU HB3 H 2.13 0.02 2 437 42 42 GLU HG2 H 2.34 0.02 1 438 42 42 GLU HG3 H 2.34 0.02 1 439 42 42 GLU CA C 57.20 0.2 1 440 42 42 GLU CB C 30.17 0.2 1 441 42 42 GLU CG C 36.44 0.2 1 442 42 42 GLU N N 119.64 0.1 1 443 44 44 TRP HD1 H 7.34 0.02 1 444 44 44 TRP HE1 H 10.19 0.02 1 445 44 44 TRP HE3 H 7.65 0.02 1 446 44 44 TRP HZ2 H 7.51 0.02 1 447 44 44 TRP HZ3 H 7.18 0.02 1 448 44 44 TRP HH2 H 7.26 0.02 1 449 44 44 TRP CD1 C 127.10 0.2 1 450 44 44 TRP CE3 C 121.00 0.2 1 451 44 44 TRP CZ2 C 114.58 0.2 1 452 44 44 TRP CZ3 C 121.93 0.2 1 453 44 44 TRP CH2 C 124.59 0.2 1 454 44 44 TRP NE1 N 129.20 0.2 1 455 52 52 MET C C 178.52 0.2 1 456 53 53 VAL H H 8.06 0.02 1 457 53 53 VAL HA H 4.27 0.02 1 458 53 53 VAL HB H 1.93 0.02 1 459 53 53 VAL HG1 H 1.53 0.02 2 460 53 53 VAL HG2 H 1.53 0.02 2 461 53 53 VAL C C 177.27 0.2 1 462 53 53 VAL CA C 57.28 0.2 1 463 53 53 VAL CB C 30.18 0.2 1 464 53 53 VAL N N 119.27 0.1 1 465 54 54 GLU H H 8.06 0.02 1 466 54 54 GLU HA H 4.58 0.02 1 467 54 54 GLU HB2 H 3.44 0.02 1 468 54 54 GLU HB3 H 3.44 0.02 1 469 54 54 GLU HG2 H 3.06 0.02 1 470 54 54 GLU HG3 H 3.06 0.02 1 471 54 54 GLU C C 177.34 0.2 1 472 54 54 GLU CA C 59.08 0.2 1 473 54 54 GLU CB C 29.23 0.2 1 474 54 54 GLU N N 120.51 0.1 1 475 55 55 VAL H H 7.87 0.02 1 476 55 55 VAL HA H 4.11 0.02 1 477 55 55 VAL HB H 1.88 0.02 1 478 55 55 VAL HG1 H 1.42 0.02 2 479 55 55 VAL HG2 H 1.42 0.02 2 480 55 55 VAL C C 176.98 0.2 1 481 55 55 VAL CA C 57.71 0.2 1 482 55 55 VAL CB C 32.94 0.2 1 483 55 55 VAL N N 120.51 0.1 1 484 56 56 ALA H H 7.92 0.02 1 485 56 56 ALA HA H 4.24 0.02 1 486 56 56 ALA HB H 1.52 0.02 1 487 56 56 ALA C C 178.62 0.2 1 488 56 56 ALA CA C 53.54 0.2 1 489 56 56 ALA CB C 19.27 0.2 1 490 56 56 ALA N N 122.98 0.1 1 491 57 57 ARG H H 8.21 0.02 1 492 57 57 ARG HA H 4.29 0.02 1 493 57 57 ARG CA C 57.13 0.2 1 494 57 57 ARG CB C 30.27 0.2 1 495 57 57 ARG N N 118.04 0.1 1 496 58 58 PHE HD1 H 7.34 0.02 1 497 58 58 PHE HD2 H 7.34 0.02 1 498 58 58 PHE HE1 H 7.64 0.02 1 499 58 58 PHE HE2 H 7.64 0.02 1 500 65 65 PHE C C 180.67 0.2 1 501 65 65 PHE CA C 58.50 0.2 1 502 65 65 PHE CB C 42.45 0.2 1 503 66 66 ALA H H 8.01 0.02 1 504 66 66 ALA HA H 4.17 0.02 1 505 66 66 ALA HB H 1.54 0.02 1 506 66 66 ALA C C 179.12 0.2 1 507 66 66 ALA CA C 54.85 0.2 1 508 66 66 ALA CB C 17.77 0.2 1 509 66 66 ALA N N 124.52 0.1 1 510 67 67 ASP H H 7.68 0.02 1 511 67 67 ASP HA H 4.62 0.02 1 512 67 67 ASP HB2 H 2.84 0.02 1 513 67 67 ASP HB3 H 2.84 0.02 1 514 67 67 ASP CA C 57.48 0.2 1 515 67 67 ASP CB C 38.14 0.2 1 516 67 67 ASP N N 116.50 0.1 1 stop_ save_ save_chem_shift_list_1_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNHA' '3D HNCO' '15N-edited TOCSY-HSQC' '3D HCCH-TOCSY' '3D HCCH-TOCSY-NNH' '3D CCH-TOCSY-NNH' '15N-edited 3D NOESY-HSQC' '13C-edited 3D NOESY-HSQC' '15N,13C-edited, 15N,13C-filtered NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'CcdA conformer c, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS HA H 4.14 0.02 1 2 2 2 LYS HB2 H 1.41 0.02 2 3 2 2 LYS HB3 H 1.61 0.02 2 4 2 2 LYS HG2 H 1.41 0.02 2 5 2 2 LYS HG3 H 1.51 0.02 2 6 2 2 LYS HD2 H 1.74 0.02 1 7 2 2 LYS HD3 H 1.74 0.02 1 8 2 2 LYS HE2 H 3.01 0.02 1 9 2 2 LYS HE3 H 3.01 0.02 1 10 2 2 LYS C C 175.74 0.2 1 11 2 2 LYS CA C 55.51 0.2 1 12 2 2 LYS CB C 34.54 0.2 1 13 2 2 LYS CG C 24.78 0.2 1 14 2 2 LYS CD C 29.52 0.2 1 15 3 3 GLN H H 9.10 0.02 1 16 3 3 GLN HA H 4.70 0.02 1 17 3 3 GLN HB2 H 1.53 0.02 1 18 3 3 GLN HB3 H 1.53 0.02 1 19 3 3 GLN HG2 H 1.80 0.02 2 20 3 3 GLN HG3 H 1.96 0.02 2 21 3 3 GLN HE21 H 6.81 0.02 2 22 3 3 GLN HE22 H 7.34 0.02 2 23 3 3 GLN C C 173.53 0.2 1 24 3 3 GLN CA C 54.26 0.2 1 25 3 3 GLN CG C 32.76 0.2 1 26 3 3 GLN N N 120.19 0.1 1 27 3 3 GLN NE2 N 110.67 0.1 1 28 4 4 ARG H H 8.69 0.02 1 29 4 4 ARG HA H 5.08 0.02 1 30 4 4 ARG HB2 H 1.73 0.02 2 31 4 4 ARG HB3 H 1.61 0.02 2 32 4 4 ARG HG2 H 1.56 0.02 1 33 4 4 ARG HG3 H 1.56 0.02 1 34 4 4 ARG HD2 H 3.15 0.02 1 35 4 4 ARG HD3 H 3.15 0.02 1 36 4 4 ARG C C 176.44 0.2 1 37 4 4 ARG CA C 55.63 0.2 1 38 4 4 ARG CB C 30.98 0.2 1 39 4 4 ARG CG C 27.33 0.2 1 40 4 4 ARG CD C 43.72 0.2 1 41 4 4 ARG N N 124.82 0.1 1 42 5 5 ILE H H 9.01 0.02 1 43 5 5 ILE HA H 4.78 0.02 1 44 5 5 ILE HB H 1.75 0.02 1 45 5 5 ILE HG12 H 0.85 0.02 2 46 5 5 ILE HG13 H 1.19 0.02 2 47 5 5 ILE HG2 H 0.25 0.02 1 48 5 5 ILE HD1 H 0.54 0.02 1 49 5 5 ILE C C 173.94 0.2 1 50 5 5 ILE CA C 59.26 0.2 1 51 5 5 ILE CB C 41.97 0.2 1 52 5 5 ILE CG1 C 26.24 0.2 1 53 5 5 ILE CG2 C 17.05 0.2 1 54 5 5 ILE CD1 C 14.88 0.2 1 55 5 5 ILE N N 119.88 0.1 1 56 6 6 THR H H 8.31 0.02 1 57 6 6 THR HA H 5.47 0.02 1 58 6 6 THR HB H 3.91 0.02 1 59 6 6 THR HG2 H 1.14 0.02 1 60 6 6 THR C C 174.55 0.2 1 61 6 6 THR CA C 60.79 0.2 1 62 6 6 THR CB C 69.51 0.2 1 63 6 6 THR CG2 C 21.90 0.2 1 64 6 6 THR N N 116.80 0.1 1 65 7 7 VAL H H 8.90 0.02 1 66 7 7 VAL HA H 4.93 0.02 1 67 7 7 VAL HB H 2.33 0.02 1 68 7 7 VAL HG1 H 0.64 0.02 2 69 7 7 VAL HG2 H 0.84 0.02 2 70 7 7 VAL C C 173.61 0.2 1 71 7 7 VAL CA C 58.97 0.2 1 72 7 7 VAL CB C 36.43 0.2 1 73 7 7 VAL CG1 C 19.07 0.2 2 74 7 7 VAL CG2 C 21.87 0.2 2 75 7 7 VAL N N 119.27 0.1 1 76 8 8 THR H H 8.38 0.02 1 77 8 8 THR HA H 4.93 0.02 1 78 8 8 THR HB H 3.99 0.02 1 79 8 8 THR HG2 H 1.13 0.02 1 80 8 8 THR C C 174.47 0.2 1 81 8 8 THR CA C 62.09 0.2 1 82 8 8 THR CB C 69.47 0.2 1 83 8 8 THR CG2 C 22.59 0.2 1 84 8 8 THR N N 119.27 0.1 1 85 9 9 VAL H H 8.91 0.02 1 86 9 9 VAL HA H 4.70 0.02 1 87 9 9 VAL HB H 2.08 0.02 1 88 9 9 VAL HG1 H 0.78 0.02 2 89 9 9 VAL HG2 H 0.87 0.02 2 90 9 9 VAL C C 179.13 0.2 1 91 9 9 VAL CA C 58.29 0.2 1 92 9 9 VAL CB C 36.05 0.2 1 93 9 9 VAL CG1 C 19.68 0.2 2 94 9 9 VAL CG2 C 22.96 0.2 2 95 9 9 VAL N N 117.42 0.1 1 96 10 10 ASP H H 8.16 0.02 1 97 10 10 ASP HA H 4.37 0.02 1 98 10 10 ASP HB2 H 2.76 0.02 2 99 10 10 ASP HB3 H 2.87 0.02 2 100 10 10 ASP C C 176.22 0.2 1 101 10 10 ASP CA C 62.33 0.2 1 102 10 10 ASP CB C 40.76 0.2 1 103 10 10 ASP N N 115.55 0.1 1 104 11 11 SER H H 8.50 0.02 1 105 11 11 SER HA H 4.46 0.02 1 106 11 11 SER HB2 H 3.92 0.02 2 107 11 11 SER HB3 H 3.98 0.02 2 108 11 11 SER C C 174.32 0.2 1 109 11 11 SER CA C 58.29 0.2 1 110 11 11 SER CB C 67.88 0.2 1 111 11 11 SER N N 121.10 0.1 1 112 12 12 ASP H H 7.91 0.02 1 113 12 12 ASP HB2 H 2.72 0.02 2 114 12 12 ASP HB3 H 2.77 0.02 2 115 12 12 ASP C C 176.55 0.2 1 116 12 12 ASP CA C 55.02 0.2 1 117 12 12 ASP CB C 43.09 0.2 1 118 12 12 ASP N N 119.88 0.1 1 119 13 13 SER H H 9.07 0.02 1 120 13 13 SER HA H 4.23 0.02 1 121 13 13 SER HB2 H 3.90 0.02 2 122 13 13 SER HB3 H 3.98 0.02 2 123 13 13 SER C C 175.25 0.2 1 124 13 13 SER CA C 62.29 0.2 1 125 13 13 SER CB C 63.16 0.2 1 126 13 13 SER N N 122.97 0.1 1 127 14 14 TYR H H 7.80 0.02 1 128 14 14 TYR HA H 4.14 0.02 1 129 14 14 TYR HB2 H 3.07 0.02 2 130 14 14 TYR HB3 H 3.14 0.02 2 131 14 14 TYR HD1 H 7.00 0.02 1 132 14 14 TYR HD2 H 7.00 0.02 1 133 14 14 TYR HE1 H 6.83 0.02 1 134 14 14 TYR HE2 H 6.83 0.02 1 135 14 14 TYR C C 176.03 0.2 1 136 14 14 TYR CA C 61.60 0.2 1 137 14 14 TYR CB C 39.03 0.2 1 138 14 14 TYR CD1 C 132.61 0.2 1 139 14 14 TYR CD2 C 132.61 0.2 1 140 14 14 TYR CE1 C 118.40 0.2 1 141 14 14 TYR CE2 C 118.40 0.2 1 142 14 14 TYR N N 121.73 0.1 1 143 15 15 GLN H H 8.57 0.02 1 144 15 15 GLN HA H 3.70 0.02 1 145 15 15 GLN HB2 H 2.17 0.02 2 146 15 15 GLN HB3 H 2.21 0.02 2 147 15 15 GLN HG2 H 2.61 0.02 2 148 15 15 GLN HG3 H 2.76 0.02 2 149 15 15 GLN HE21 H 6.98 0.02 2 150 15 15 GLN HE22 H 7.58 0.02 2 151 15 15 GLN C C 179.13 0.2 1 152 15 15 GLN CA C 58.66 0.2 1 153 15 15 GLN CB C 28.11 0.2 1 154 15 15 GLN CG C 34.25 0.2 1 155 15 15 GLN N N 115.26 0.1 1 156 15 15 GLN NE2 N 111.46 0.1 1 157 16 16 LEU H H 7.64 0.02 1 158 16 16 LEU HA H 4.15 0.02 1 159 16 16 LEU HB2 H 1.79 0.02 2 160 16 16 LEU HB3 H 1.85 0.02 2 161 16 16 LEU HG H 1.69 0.02 1 162 16 16 LEU HD1 H 0.93 0.02 2 163 16 16 LEU HD2 H 0.95 0.02 2 164 16 16 LEU C C 178.10 0.2 1 165 16 16 LEU CA C 58.22 0.2 1 166 16 16 LEU CB C 42.09 0.2 1 167 16 16 LEU CG C 28.06 0.2 1 168 16 16 LEU CD1 C 25.51 0.2 2 169 16 16 LEU CD2 C 24.78 0.2 2 170 16 16 LEU N N 121.73 0.1 1 171 17 17 LEU H H 7.92 0.02 1 172 17 17 LEU HA H 3.91 0.02 1 173 17 17 LEU HB2 H 1.27 0.02 2 174 17 17 LEU HB3 H 1.96 0.02 2 175 17 17 LEU HD1 H 0.88 0.02 2 176 17 17 LEU HD2 H 1.02 0.02 2 177 17 17 LEU C C 179.68 0.2 1 178 17 17 LEU CA C 58.23 0.2 1 179 17 17 LEU CB C 41.90 0.2 1 180 17 17 LEU CD1 C 23.33 0.2 2 181 17 17 LEU CD2 C 25.88 0.2 2 182 17 17 LEU N N 117.42 0.1 1 183 18 18 LYS H H 8.24 0.02 1 184 18 18 LYS HA H 4.11 0.02 1 185 18 18 LYS HB2 H 1.87 0.02 2 186 18 18 LYS HB3 H 1.97 0.02 2 187 18 18 LYS HG2 H 1.21 0.02 1 188 18 18 LYS HG3 H 1.21 0.02 1 189 18 18 LYS HD2 H 1.53 0.02 1 190 18 18 LYS HD3 H 1.53 0.02 1 191 18 18 LYS HE2 H 2.88 0.02 2 192 18 18 LYS HE3 H 3.01 0.02 2 193 18 18 LYS C C 178.43 0.2 1 194 18 18 LYS CA C 59.54 0.2 1 195 18 18 LYS CB C 30.54 0.2 1 196 18 18 LYS CG C 24.44 0.2 1 197 18 18 LYS CD C 28.79 0.2 1 198 18 18 LYS CE C 41.54 0.2 1 199 18 18 LYS N N 118.96 0.1 1 200 19 19 ALA H H 7.76 0.02 1 201 19 19 ALA HA H 4.30 0.02 1 202 19 19 ALA HB H 1.61 0.02 1 203 19 19 ALA C C 179.83 0.2 1 204 19 19 ALA CA C 54.79 0.2 1 205 19 19 ALA CB C 18.22 0.2 1 206 19 19 ALA N N 120.81 0.1 1 207 20 20 TYR H H 8.07 0.02 1 208 20 20 TYR HA H 4.20 0.02 1 209 20 20 TYR HD1 H 7.23 0.02 1 210 20 20 TYR HD2 H 7.23 0.02 1 211 20 20 TYR HE1 H 6.77 0.02 1 212 20 20 TYR HE2 H 6.77 0.02 1 213 20 20 TYR CA C 58.22 0.2 1 214 20 20 TYR CB C 39.16 0.2 1 215 20 20 TYR CD1 C 132.59 0.2 1 216 20 20 TYR CD2 C 132.59 0.2 1 217 20 20 TYR CE1 C 117.86 0.2 1 218 20 20 TYR CE2 C 117.86 0.2 1 219 20 20 TYR N N 117.73 0.1 1 220 21 21 ASP H H 8.16 0.02 1 221 21 21 ASP HA H 4.48 0.02 1 222 21 21 ASP HB2 H 2.63 0.02 2 223 21 21 ASP HB3 H 3.18 0.02 2 224 21 21 ASP C C 175.27 0.2 1 225 21 21 ASP CA C 55.38 0.2 1 226 21 21 ASP CB C 39.43 0.2 1 227 21 21 ASP N N 118.03 0.1 1 228 22 22 VAL H H 7.85 0.02 1 229 22 22 VAL HA H 3.86 0.02 1 230 22 22 VAL HB H 1.84 0.02 1 231 22 22 VAL HG1 H 0.90 0.02 2 232 22 22 VAL HG2 H 1.13 0.02 2 233 22 22 VAL C C 176.16 0.2 1 234 22 22 VAL CA C 63.03 0.2 1 235 22 22 VAL CB C 32.80 0.2 1 236 22 22 VAL CG1 C 21.14 0.2 2 237 22 22 VAL CG2 C 23.33 0.2 2 238 22 22 VAL N N 118.96 0.1 1 239 23 23 ASN H H 8.77 0.02 1 240 23 23 ASN HA H 4.83 0.02 1 241 23 23 ASN HB2 H 2.98 0.02 2 242 23 23 ASN HB3 H 3.25 0.02 2 243 23 23 ASN HD21 H 7.19 0.02 2 244 23 23 ASN HD22 H 7.89 0.02 2 245 23 23 ASN C C 175.60 0.2 1 246 23 23 ASN CA C 52.41 0.2 1 247 23 23 ASN CB C 37.05 0.2 1 248 23 23 ASN N N 124.51 0.1 1 249 23 23 ASN ND2 N 112.29 0.1 1 250 24 24 ILE H H 8.38 0.02 1 251 24 24 ILE HA H 3.63 0.02 1 252 24 24 ILE HB H 2.22 0.02 1 253 24 24 ILE HG12 H 1.38 0.02 2 254 24 24 ILE HG13 H 1.84 0.02 2 255 24 24 ILE HG2 H 1.02 0.02 1 256 24 24 ILE HD1 H 0.90 0.02 1 257 24 24 ILE C C 177.57 0.2 1 258 24 24 ILE CA C 64.85 0.2 1 259 24 24 ILE CB C 37.17 0.2 1 260 24 24 ILE CG1 C 28.79 0.2 1 261 24 24 ILE CG2 C 17.87 0.2 1 262 24 24 ILE CD1 C 12.00 0.2 1 263 24 24 ILE N N 130.68 0.1 1 264 25 25 SER H H 8.72 0.02 1 265 25 25 SER HA H 4.37 0.02 1 266 25 25 SER HB2 H 4.15 0.02 2 267 25 25 SER HB3 H 4.22 0.02 2 268 25 25 SER C C 176.50 0.2 1 269 25 25 SER CA C 63.64 0.2 1 270 25 25 SER CB C 68.58 0.2 1 271 25 25 SER N N 116.80 0.1 1 272 26 26 GLY H H 8.06 0.02 1 273 26 26 GLY HA2 H 3.82 0.02 2 274 26 26 GLY HA3 H 3.96 0.02 2 275 26 26 GLY C C 175.95 0.2 1 276 26 26 GLY CA C 47.53 0.2 1 277 26 26 GLY N N 109.71 0.1 1 278 27 27 LEU H H 8.01 0.02 1 279 27 27 LEU HA H 4.29 0.02 1 280 27 27 LEU HB2 H 1.75 0.02 2 281 27 27 LEU HB3 H 2.06 0.02 2 282 27 27 LEU HD1 H 0.90 0.02 2 283 27 27 LEU HD2 H 0.95 0.02 2 284 27 27 LEU C C 180.07 0.2 1 285 27 27 LEU CA C 58.29 0.2 1 286 27 27 LEU CB C 42.28 0.2 1 287 27 27 LEU CD1 C 26.60 0.2 2 288 27 27 LEU CD2 C 23.69 0.2 2 289 27 27 LEU N N 124.51 0.1 1 290 28 28 VAL H H 8.77 0.02 1 291 28 28 VAL HA H 3.57 0.02 1 292 28 28 VAL HB H 2.23 0.02 1 293 28 28 VAL HG1 H 1.05 0.02 2 294 28 28 VAL HG2 H 1.14 0.02 2 295 28 28 VAL C C 177.48 0.2 1 296 28 28 VAL CA C 67.40 0.2 1 297 28 28 VAL CB C 31.70 0.2 1 298 28 28 VAL CG1 C 23.20 0.2 2 299 28 28 VAL CG2 C 23.69 0.2 2 300 28 28 VAL N N 119.88 0.1 1 301 29 29 SER H H 9.03 0.02 1 302 29 29 SER HA H 4.34 0.02 1 303 29 29 SER HB2 H 4.27 0.02 1 304 29 29 SER HB3 H 4.27 0.02 1 305 29 29 SER C C 177.86 0.2 1 306 29 29 SER CA C 63.32 0.2 1 307 29 29 SER CB C 65.99 0.2 1 308 29 29 SER N N 115.57 0.1 1 309 30 30 THR H H 8.52 0.02 1 310 30 30 THR HA H 4.09 0.02 1 311 30 30 THR HB H 4.38 0.02 1 312 30 30 THR HG2 H 1.38 0.02 1 313 30 30 THR C C 176.26 0.2 1 314 30 30 THR CA C 67.00 0.2 1 315 30 30 THR CB C 68.86 0.2 1 316 30 30 THR CG2 C 21.56 0.2 1 317 30 30 THR N N 117.11 0.1 1 318 31 31 THR H H 7.89 0.02 1 319 31 31 THR HA H 4.16 0.02 1 320 31 31 THR HB H 4.49 0.02 1 321 31 31 THR HG2 H 1.39 0.02 1 322 31 31 THR C C 176.96 0.2 1 323 31 31 THR CA C 66.00 0.2 1 324 31 31 THR CB C 67.77 0.2 1 325 31 31 THR CG2 C 21.14 0.2 1 326 31 31 THR N N 118.65 0.1 1 327 32 32 MET H H 8.53 0.02 1 328 32 32 MET HA H 3.98 0.02 1 329 32 32 MET HB2 H 2.40 0.02 2 330 32 32 MET HB3 H 2.48 0.02 2 331 32 32 MET HG2 H 2.99 0.02 2 332 32 32 MET HG3 H 3.16 0.02 2 333 32 32 MET HE H 2.10 0.02 1 334 32 32 MET C C 177.57 0.2 1 335 32 32 MET CA C 60.72 0.2 1 336 32 32 MET CB C 33.53 0.2 1 337 32 32 MET CG C 31.34 0.2 1 338 32 32 MET CE C 17.86 0.2 1 339 32 32 MET N N 120.19 0.1 1 340 33 33 GLN H H 8.64 0.02 1 341 33 33 GLN HA H 4.30 0.02 1 342 33 33 GLN HB2 H 2.04 0.02 2 343 33 33 GLN HB3 H 2.26 0.02 2 344 33 33 GLN HG2 H 2.48 0.02 2 345 33 33 GLN HG3 H 2.66 0.02 2 346 33 33 GLN HE21 H 7.01 0.02 2 347 33 33 GLN HE22 H 7.40 0.02 2 348 33 33 GLN C C 179.07 0.2 1 349 33 33 GLN CA C 59.16 0.2 1 350 33 33 GLN CB C 29.23 0.2 1 351 33 33 GLN N N 119.58 0.1 1 352 33 33 GLN NE2 N 111.69 0.1 1 353 34 34 ASN H H 8.55 0.02 1 354 34 34 ASN HA H 4.59 0.02 1 355 34 34 ASN HB2 H 2.99 0.02 2 356 34 34 ASN HB3 H 3.16 0.02 2 357 34 34 ASN HD21 H 7.06 0.02 2 358 34 34 ASN HD22 H 7.85 0.02 2 359 34 34 ASN C C 178.31 0.2 1 360 34 34 ASN CA C 56.97 0.2 1 361 34 34 ASN CB C 37.90 0.2 1 362 34 34 ASN N N 118.96 0.1 1 363 34 34 ASN ND2 N 112.22 0.1 1 364 35 35 GLU H H 8.34 0.02 1 365 35 35 GLU HA H 4.60 0.02 1 366 35 35 GLU C C 177.99 0.2 1 367 35 35 GLU CA C 58.31 0.2 1 368 35 35 GLU CB C 30.21 0.2 1 369 35 35 GLU N N 122.66 0.1 1 370 36 36 ALA H H 8.63 0.02 1 371 36 36 ALA HA H 4.03 0.02 1 372 36 36 ALA HB H 1.62 0.02 1 373 36 36 ALA C C 179.00 0.2 1 374 36 36 ALA CA C 55.38 0.2 1 375 36 36 ALA CB C 17.87 0.2 1 376 36 36 ALA N N 121.73 0.1 1 377 37 37 ARG H H 7.92 0.02 1 378 37 37 ARG HA H 4.01 0.02 1 379 37 37 ARG HB2 H 2.05 0.02 1 380 37 37 ARG HB3 H 2.05 0.02 1 381 37 37 ARG HG2 H 1.70 0.02 2 382 37 37 ARG HG3 H 1.93 0.02 2 383 37 37 ARG HD2 H 2.98 0.02 2 384 37 37 ARG HD3 H 3.31 0.02 2 385 37 37 ARG C C 179.02 0.2 1 386 37 37 ARG CA C 59.39 0.2 1 387 37 37 ARG CB C 30.25 0.2 1 388 37 37 ARG CG C 27.85 0.2 1 389 37 37 ARG CD C 43.00 0.2 1 390 37 37 ARG N N 116.80 0.1 1 391 38 38 ARG H H 7.83 0.02 1 392 38 38 ARG HA H 4.10 0.02 1 393 38 38 ARG HB2 H 2.14 0.02 1 394 38 38 ARG HB3 H 2.14 0.02 1 395 38 38 ARG HD2 H 3.31 0.02 1 396 38 38 ARG HD3 H 3.31 0.02 1 397 38 38 ARG C C 178.90 0.2 1 398 38 38 ARG CA C 59.79 0.2 1 399 38 38 ARG CB C 30.32 0.2 1 400 38 38 ARG CD C 43.85 0.2 1 401 38 38 ARG N N 121.12 0.1 1 402 39 39 LEU H H 8.41 0.02 1 403 39 39 LEU HA H 3.96 0.02 1 404 39 39 LEU HB2 H 1.11 0.02 2 405 39 39 LEU HB3 H 1.76 0.02 2 406 39 39 LEU HG H 1.69 0.02 1 407 39 39 LEU HD1 H 0.68 0.02 2 408 39 39 LEU HD2 H 0.76 0.02 2 409 39 39 LEU C C 176.81 0.2 1 410 39 39 LEU CA C 57.57 0.2 1 411 39 39 LEU CB C 41.90 0.2 1 412 39 39 LEU CG C 27.28 0.2 1 413 39 39 LEU CD1 C 22.60 0.2 2 414 39 39 LEU CD2 C 25.88 0.2 2 415 39 39 LEU N N 119.27 0.1 1 416 40 40 ARG H H 8.29 0.02 1 417 40 40 ARG HA H 4.51 0.02 1 418 40 40 ARG HB2 H 1.88 0.02 1 419 40 40 ARG HB3 H 1.88 0.02 1 420 40 40 ARG HG2 H 1.58 0.02 1 421 40 40 ARG HG3 H 1.58 0.02 1 422 40 40 ARG C C 176.46 0.2 1 423 40 40 ARG CA C 55.75 0.2 1 424 40 40 ARG CB C 33.07 0.2 1 425 40 40 ARG N N 120.50 0.1 1 426 41 41 ALA H H 8.30 0.02 1 427 41 41 ALA HA H 4.34 0.02 1 428 41 41 ALA HB H 1.48 0.02 1 429 41 41 ALA C C 178.11 0.2 1 430 41 41 ALA CA C 53.56 0.2 1 431 41 41 ALA CB C 19.78 0.2 1 432 41 41 ALA N N 124.82 0.1 1 433 42 42 GLU H H 8.34 0.02 1 434 42 42 GLU HA H 4.33 0.02 1 435 42 42 GLU HB2 H 2.05 0.02 2 436 42 42 GLU HB3 H 2.13 0.02 2 437 42 42 GLU HG2 H 2.34 0.02 1 438 42 42 GLU HG3 H 2.34 0.02 1 439 42 42 GLU CA C 57.20 0.2 1 440 42 42 GLU CB C 30.17 0.2 1 441 42 42 GLU CG C 36.44 0.2 1 442 42 42 GLU N N 119.64 0.1 1 443 44 44 TRP HD1 H 7.34 0.02 1 444 44 44 TRP HE1 H 10.19 0.02 1 445 44 44 TRP HE3 H 7.65 0.02 1 446 44 44 TRP HZ2 H 7.51 0.02 1 447 44 44 TRP HZ3 H 7.18 0.02 1 448 44 44 TRP HH2 H 7.26 0.02 1 449 44 44 TRP CD1 C 127.10 0.2 1 450 44 44 TRP CE3 C 121.00 0.2 1 451 44 44 TRP CZ2 C 114.58 0.2 1 452 44 44 TRP CZ3 C 121.93 0.2 1 453 44 44 TRP CH2 C 124.59 0.2 1 454 44 44 TRP NE1 N 129.20 0.2 1 455 55 55 VAL C C 175.98 0.2 1 456 56 56 ALA H H 8.24 0.02 1 457 56 56 ALA CA C 52.73 0.2 1 458 56 56 ALA N N 126.68 0.1 1 459 58 58 PHE C C 175.49 0.2 1 460 59 59 ILE H H 7.95 0.02 1 461 59 59 ILE HA H 4.03 0.02 1 462 59 59 ILE C C 175.58 0.2 1 463 59 59 ILE CA C 61.53 0.2 1 464 59 59 ILE CB C 39.16 0.2 1 465 59 59 ILE N N 122.40 0.1 1 466 60 60 GLU H H 8.34 0.02 1 467 60 60 GLU N N 124.50 0.1 1 468 62 62 ASN C C 176.48 0.2 1 469 63 63 GLY H H 8.40 0.02 1 470 63 63 GLY HA2 H 3.95 0.02 1 471 63 63 GLY HA3 H 3.95 0.02 1 472 63 63 GLY C C 174.52 0.2 1 473 63 63 GLY CA C 45.74 0.2 1 474 63 63 GLY N N 114.65 0.1 1 475 64 64 SER H H 8.35 0.02 1 476 64 64 SER C C 176.13 0.2 1 477 64 64 SER CA C 58.62 0.2 1 478 64 64 SER CB C 63.76 0.2 1 479 64 64 SER N N 113.88 0.1 1 480 65 65 PHE H H 8.33 0.02 1 481 65 65 PHE N N 122.00 0.1 1 stop_ save_