data_7082 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignments for the Psuedomonas putida protein PutA45 ; _BMRB_accession_number 7082 _BMRB_flat_file_name bmr7082.str _Entry_type new _Submission_date 2006-04-21 _Accession_date 2006-04-21 _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 Halouska Steven . . 2 Zhou Yuzhen . . 3 Becker Donald . . 4 Powers Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 256 "13C chemical shifts" 200 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-27 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the Pseudomonas putida protein PpPutA45 and its DNA complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18767154 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Halouska Steven . . 2 Zhou Yuzhen . . 3 Becker Donald F. . 4 Powers Robert . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 75 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12 _Page_last 27 _Year 2009 _Details . loop_ _Keyword Halouska PutA45 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PutA45 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PutA45 unit1' $PutA45 'PutA45 unit2' $PutA45 stop_ _System_molecular_weight 12014 _System_physical_state native _System_oligomer_state 'protein-protein complex' _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'PutA45 unit1' 1 'PutA45 unit2' stop_ loop_ _Biological_function 'DNA binding' dimerization stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PutA45 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PutA45 _Molecular_mass 6007 _Mol_thiol_state 'all free' loop_ _Biological_function 'DNA binding' dimerization stop_ _Details homodimer ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; MATTTLGVKLDDPTRERLKA AAQSIDRTPHWLIKQAIFNY LEKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 THR 4 THR 5 THR 6 LEU 7 GLY 8 VAL 9 LYS 10 LEU 11 ASP 12 ASP 13 PRO 14 THR 15 ARG 16 GLU 17 ARG 18 LEU 19 LYS 20 ALA 21 ALA 22 ALA 23 GLN 24 SER 25 ILE 26 ASP 27 ARG 28 THR 29 PRO 30 HIS 31 TRP 32 LEU 33 ILE 34 LYS 35 GLN 36 ALA 37 ILE 38 PHE 39 ASN 40 TYR 41 LEU 42 GLU 43 LYS 44 LEU 45 GLU 46 HIS 47 HIS 48 HIS 49 HIS 50 HIS 51 HIS 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 2JXG "Solution Structure Of The Dna Binding Domain Of Proline Utilization A (Puta)" 88.24 45 100.00 100.00 8.76e-24 PDB 2JXH "Solution Structure Of Dna Binding Domain Of Proline Utilization A (Puta) For Psuedomonas Putida" 88.24 45 100.00 100.00 8.76e-24 PDB 2JXI "Solution Structure Of The Dna-Binding Domain Of Pseudomonas Putida Proline Utilization A (Puta) Bound To Gttgca Dna Sequence" 88.24 45 100.00 100.00 8.76e-24 DBJ BAN56864 "proline dehydrogenase/delta-1-pyrroline-5-carboxylate dehydrogenase [Pseudomonas putida NBRC 14164]" 88.24 1317 100.00 100.00 5.86e-21 DBJ BAO59856 "trifunctional transcriptional regulator/proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase [Pseudomonas protegens Cab5" 88.24 1317 97.78 97.78 1.76e-20 EMBL CAK17638 "proline dehydrogenase/delta-1-pyrroline-5-carboxylate dehydrogenase [Pseudomonas entomophila L48]" 88.24 1317 100.00 100.00 5.32e-21 EMBL CAY46727 "bifunctional PutA protein [Pseudomonas fluorescens SBW25]" 88.24 1317 97.78 97.78 9.86e-21 EMBL CDF97094 "Transcriptional repressor of PutA and PutP / Proline dehydrogenase (Proline oxidase) / Delta-1-pyrroline-5-carboxylate dehydrog" 88.24 1317 97.78 97.78 1.68e-20 GB AAF25000 "proline dehydrogenase [Pseudomonas putida]" 88.24 1315 100.00 100.00 1.10e-20 GB AAF73193 "proline dehydrogenase [Pseudomonas putida]" 88.24 1315 100.00 100.00 1.10e-20 GB AAN70514 "proline dehydrogenase/delta-1-pyrroline-5-carboxylate dehydrogenase [Pseudomonas putida KT2440]" 88.24 1317 100.00 100.00 5.74e-21 GB AAO58445 "bifunctional putA protein [Pseudomonas syringae pv. tomato str. DC3000]" 88.24 1317 97.78 97.78 1.08e-20 GB AAY95904 "proline dehydrogenase/delta-1-pyrroline-5-carboxylate dehydrogenase [Pseudomonas protegens Pf-5]" 88.24 1317 97.78 97.78 1.96e-20 REF NP_747050 "trifunctional transcriptional regulator/proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase [Pseudomonas putida KT2440]" 88.24 1317 100.00 100.00 5.74e-21 REF NP_794750 "bifunctional putA protein [Pseudomonas syringae pv. tomato str. DC3000]" 88.24 1317 97.78 97.78 1.08e-20 REF WP_002551755 "bifunctional proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase [Pseudomonas savastanoi]" 88.24 1317 97.78 97.78 1.08e-20 REF WP_003171271 "bifunctional proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase [Pseudomonas fluorescens]" 88.24 1317 97.78 97.78 1.03e-20 REF WP_003186541 "bifunctional proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase [Pseudomonas fluorescens]" 88.24 1317 97.78 97.78 1.68e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PutA45 'Psuedomonas putida' 303 Eubacteria . Psuedomonas putida 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 $PutA45 'Purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 2.2mM PutA45 [99% 13C, 99% 15 N] 50mM phospate buffer 200mM NaCl 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 2.2 mM '[U-99% 13C, U-99% 15 N]' 'phospate buffer' 50 mM . NaCl 200 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version 2.2 _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.5 _Details . save_ save_Autoassign _Saveframe_category software _Name Autoassign _Version 1.11.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HCCCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _Sample_label $sample_1 save_ save_CCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample_1 save_ save_C13-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name C13-NOESY _Sample_label $sample_1 save_ save_N15-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESY _Sample_label $sample_1 save_ save_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCCONH _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCCONH _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_C13-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name C13-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_N15-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 2.2mM PutA45 [99% 13C, 99% 15N] 50mM phospate buffer 200mM NaCl 10% D2O ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 0.1 mM pH 6.2 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'PutA45 unit1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA H H 7.66 0.01 1 2 2 2 ALA HA H 4.10 0.01 1 3 2 2 ALA HB H 1.49 0.01 1 4 2 2 ALA CA C 51.90 0.1 1 5 2 2 ALA CB C 20.00 0.1 1 6 2 2 ALA N N 117.10 0.1 1 7 3 3 THR HA H 4.40 0.01 1 8 3 3 THR HB H 4.20 0.01 1 9 3 3 THR HG2 H 1.14 0.01 1 10 3 3 THR CA C 61.70 0.1 1 11 3 3 THR CB C 69.60 0.1 1 12 3 3 THR CG2 C 18.80 0.1 1 13 4 4 THR H H 8.07 0.01 1 14 4 4 THR HA H 4.46 0.01 1 15 4 4 THR HB H 4.00 0.01 1 16 4 4 THR HG2 H 1.10 0.01 1 17 4 4 THR C C 170.60 0.1 1 18 4 4 THR CA C 61.40 0.1 1 19 4 4 THR CB C 71.10 0.1 1 20 4 4 THR CG2 C 18.40 0.1 1 21 4 4 THR N N 125.20 0.1 1 22 5 5 THR H H 8.41 0.01 1 23 5 5 THR HA H 4.60 0.01 1 24 5 5 THR HB H 3.87 0.01 1 25 5 5 THR HG2 H 0.90 0.01 1 26 5 5 THR C C 171.20 0.1 1 27 5 5 THR CA C 62.10 0.1 1 28 5 5 THR CB C 69.50 0.1 1 29 5 5 THR CG2 C 19.20 0.1 1 30 5 5 THR N N 119.10 0.1 1 31 6 6 LEU H H 8.97 0.01 1 32 6 6 LEU HA H 4.49 0.01 1 33 6 6 LEU HB2 H 1.42 0.01 2 34 6 6 LEU HB3 H 1.36 0.01 2 35 6 6 LEU HG H 1.49 0.01 1 36 6 6 LEU HD1 H 0.70 0.01 2 37 6 6 LEU HD2 H 0.62 0.01 2 38 6 6 LEU C C 172.90 0.1 1 39 6 6 LEU CA C 54.20 0.1 1 40 6 6 LEU CB C 43.90 0.1 1 41 6 6 LEU CG C 25.60 0.1 1 42 6 6 LEU CD1 C 22.30 0.1 1 43 6 6 LEU CD2 C 22.30 0.1 1 44 6 6 LEU N N 129.80 0.1 1 45 7 7 GLY H H 8.55 0.01 1 46 7 7 GLY HA2 H 3.87 0.01 1 47 7 7 GLY HA3 H 3.87 0.01 1 48 7 7 GLY C C 170.30 0.1 1 49 7 7 GLY CA C 45.50 0.1 1 50 7 7 GLY N N 111.90 0.1 1 51 8 8 VAL H H 8.71 0.01 1 52 8 8 VAL HA H 4.34 0.01 1 53 8 8 VAL HB H 1.85 0.01 1 54 8 8 VAL HG1 H 0.75 0.01 2 55 8 8 VAL HG2 H 0.66 0.01 2 56 8 8 VAL C C 171.50 0.1 1 57 8 8 VAL CA C 60.80 0.1 1 58 8 8 VAL CB C 33.70 0.1 1 59 8 8 VAL CG1 C 18.70 0.1 2 60 8 8 VAL CG2 C 17.90 0.1 2 61 8 8 VAL N N 125.00 0.1 1 62 9 9 LYS H H 9.43 0.01 1 63 9 9 LYS HA H 4.60 0.01 1 64 9 9 LYS HB2 H 1.69 0.01 2 65 9 9 LYS HB3 H 1.50 0.01 2 66 9 9 LYS HG2 H 1.38 0.01 1 67 9 9 LYS HG3 H 1.38 0.01 1 68 9 9 LYS HD2 H 1.62 0.01 1 69 9 9 LYS HD3 H 1.62 0.01 1 70 9 9 LYS HE2 H 2.92 0.01 1 71 9 9 LYS HE3 H 2.92 0.01 1 72 9 9 LYS C C 173.00 0.1 1 73 9 9 LYS CA C 56.10 0.1 1 74 9 9 LYS CB C 32.60 0.1 1 75 9 9 LYS CG C 22.60 0.1 1 76 9 9 LYS CD C 26.30 0.1 1 77 9 9 LYS CE C 39.10 0.1 1 78 9 9 LYS N N 130.00 0.1 1 79 10 10 LEU H H 8.47 0.01 1 80 10 10 LEU HA H 4.78 0.01 1 81 10 10 LEU HB2 H 1.54 0.01 2 82 10 10 LEU HB3 H 1.20 0.01 2 83 10 10 LEU HG H 1.88 0.01 1 84 10 10 LEU HD1 H 0.73 0.01 2 85 10 10 LEU HD2 H 0.66 0.01 2 86 10 10 LEU C C 173.80 0.1 1 87 10 10 LEU CA C 52.80 0.1 1 88 10 10 LEU CB C 45.80 0.1 1 89 10 10 LEU CG C 23.70 0.1 1 90 10 10 LEU CD1 C 20.30 0.1 1 91 10 10 LEU CD2 C 20.30 0.1 1 92 10 10 LEU N N 123.80 0.1 1 93 11 11 ASP H H 8.65 0.01 1 94 11 11 ASP HA H 4.69 0.01 1 95 11 11 ASP HB2 H 3.08 0.01 2 96 11 11 ASP HB3 H 2.76 0.01 2 97 11 11 ASP C C 172.60 0.1 1 98 11 11 ASP CA C 52.70 0.1 1 99 11 11 ASP CB C 42.00 0.1 1 100 11 11 ASP N N 122.90 0.1 1 101 12 12 ASP H H 8.54 0.01 1 102 12 12 ASP HA H 4.54 0.01 1 103 12 12 ASP HB2 H 2.75 0.01 2 104 12 12 ASP HB3 H 2.68 0.01 2 105 12 12 ASP CA C 59.20 0.1 1 106 12 12 ASP CB C 38.10 0.1 1 107 12 12 ASP N N 119.10 0.1 1 108 13 13 PRO HA H 4.27 0.01 1 109 13 13 PRO HB2 H 2.27 0.01 2 110 13 13 PRO HB3 H 1.83 0.01 2 111 13 13 PRO HD2 H 3.81 0.01 2 112 13 13 PRO HD3 H 3.66 0.01 2 113 13 13 PRO C C 177.50 0.1 1 114 13 13 PRO CA C 66.00 0.1 1 115 13 13 PRO CB C 30.90 0.1 1 116 13 13 PRO CG C 28.30 0.1 1 117 13 13 PRO CD C 47.30 0.1 1 118 14 14 THR H H 7.94 0.01 1 119 14 14 THR HA H 3.77 0.01 1 120 14 14 THR HB H 3.77 0.01 1 121 14 14 THR HG2 H 1.06 0.01 1 122 14 14 THR C C 173.40 0.1 1 123 14 14 THR CA C 67.40 0.1 1 124 14 14 THR CB C 67.20 0.1 1 125 14 14 THR CG2 C 19.50 0.1 1 126 14 14 THR N N 115.60 0.1 1 127 15 15 ARG H H 8.57 0.01 1 128 15 15 ARG HA H 3.74 0.01 1 129 15 15 ARG HB2 H 2.03 0.01 2 130 15 15 ARG HB3 H 1.82 0.01 2 131 15 15 ARG HG2 H 1.70 0.01 1 132 15 15 ARG HG3 H 1.70 0.01 1 133 15 15 ARG HD2 H 2.93 0.01 1 134 15 15 ARG HD3 H 2.93 0.01 1 135 15 15 ARG C C 176.10 0.1 1 136 15 15 ARG CA C 60.80 0.1 1 137 15 15 ARG CB C 29.80 0.1 1 138 15 15 ARG CG C 27.10 0.1 1 139 15 15 ARG CD C 40.10 0.1 1 140 15 15 ARG N N 123.00 0.1 1 141 16 16 GLU H H 8.39 0.01 1 142 16 16 GLU HA H 3.98 0.01 1 143 16 16 GLU HB2 H 2.04 0.01 1 144 16 16 GLU HB3 H 2.04 0.01 1 145 16 16 GLU HG2 H 2.30 0.01 1 146 16 16 GLU HG3 H 2.30 0.01 1 147 16 16 GLU C C 176.90 0.1 1 148 16 16 GLU CA C 59.20 0.1 1 149 16 16 GLU CB C 29.10 0.1 1 150 16 16 GLU CG C 33.20 0.1 1 151 16 16 GLU N N 118.30 0.1 1 152 17 17 ARG H H 7.93 0.01 1 153 17 17 ARG HA H 4.06 0.01 1 154 17 17 ARG HB2 H 1.97 0.01 2 155 17 17 ARG HB3 H 1.89 0.01 2 156 17 17 ARG HG2 H 1.58 0.01 1 157 17 17 ARG HG3 H 1.58 0.01 1 158 17 17 ARG HD2 H 3.13 0.01 1 159 17 17 ARG HD3 H 3.13 0.01 1 160 17 17 ARG C C 177.00 0.1 1 161 17 17 ARG CA C 59.40 0.1 1 162 17 17 ARG CB C 31.80 0.1 1 163 17 17 ARG CG C 24.40 0.1 1 164 17 17 ARG CD C 40.60 0.1 1 165 17 17 ARG N N 121.10 0.1 1 166 18 18 LEU H H 8.51 0.01 1 167 18 18 LEU HA H 3.94 0.01 1 168 18 18 LEU HB2 H 1.64 0.01 1 169 18 18 LEU HB3 H 1.64 0.01 1 170 18 18 LEU HG H 1.58 0.01 1 171 18 18 LEU HD1 H 0.81 0.01 2 172 18 18 LEU HD2 H 0.77 0.01 2 173 18 18 LEU C C 175.10 0.1 1 174 18 18 LEU CA C 58.50 0.1 1 175 18 18 LEU CB C 42.70 0.1 1 176 18 18 LEU CG C 24.80 0.1 1 177 18 18 LEU CD1 C 23.10 0.1 1 178 18 18 LEU CD2 C 23.10 0.1 1 179 18 18 LEU N N 121.70 0.1 1 180 19 19 LYS H H 8.20 0.01 1 181 19 19 LYS HA H 3.79 0.01 1 182 19 19 LYS HB2 H 1.89 0.01 1 183 19 19 LYS HB3 H 1.89 0.01 1 184 19 19 LYS HG2 H 1.56 0.01 2 185 19 19 LYS HG3 H 1.32 0.01 2 186 19 19 LYS HD2 H 1.67 0.01 1 187 19 19 LYS HD3 H 1.67 0.01 1 188 19 19 LYS HE2 H 2.88 0.01 1 189 19 19 LYS HE3 H 2.88 0.01 1 190 19 19 LYS C C 176.30 0.1 1 191 19 19 LYS CA C 60.10 0.1 1 192 19 19 LYS CB C 32.30 0.1 1 193 19 19 LYS CG C 22.40 0.1 1 194 19 19 LYS CD C 26.90 0.1 1 195 19 19 LYS CE C 39.00 0.1 1 196 19 19 LYS N N 119.30 0.1 1 197 20 20 ALA H H 7.97 0.01 1 198 20 20 ALA HA H 4.10 0.01 1 199 20 20 ALA HB H 1.43 0.01 1 200 20 20 ALA C C 178.00 0.1 1 201 20 20 ALA CA C 54.90 0.1 1 202 20 20 ALA CB C 18.10 0.1 1 203 20 20 ALA N N 121.30 0.1 1 204 21 21 ALA H H 8.18 0.01 1 205 21 21 ALA HA H 4.04 0.01 1 206 21 21 ALA HB H 1.38 0.01 1 207 21 21 ALA C C 177.50 0.1 1 208 21 21 ALA CA C 54.80 0.1 1 209 21 21 ALA CB C 18.60 0.1 1 210 21 21 ALA N N 121.80 0.1 1 211 22 22 ALA H H 8.37 0.01 1 212 22 22 ALA HA H 3.74 0.01 1 213 22 22 ALA HB H 1.36 0.01 1 214 22 22 ALA C C 176.50 0.1 1 215 22 22 ALA CA C 55.40 0.1 1 216 22 22 ALA CB C 18.30 0.1 1 217 22 22 ALA N N 120.90 0.1 1 218 23 23 GLN H H 7.97 0.01 1 219 23 23 GLN HA H 4.10 0.01 1 220 23 23 GLN HB2 H 2.13 0.01 2 221 23 23 GLN HB3 H 2.10 0.01 2 222 23 23 GLN HG2 H 2.51 0.01 2 223 23 23 GLN HG3 H 2.38 0.01 2 224 23 23 GLN C C 177.00 0.1 1 225 23 23 GLN CA C 58.80 0.1 1 226 23 23 GLN CB C 28.30 0.1 1 227 23 23 GLN CG C 31.40 0.1 1 228 23 23 GLN N N 116.50 0.1 1 229 24 24 SER H H 7.82 0.01 1 230 24 24 SER HA H 4.19 0.01 1 231 24 24 SER HB2 H 3.97 0.01 1 232 24 24 SER HB3 H 3.97 0.01 1 233 24 24 SER C C 172.60 0.1 1 234 24 24 SER CA C 61.60 0.1 1 235 24 24 SER CB C 63.10 0.1 1 236 24 24 SER N N 115.00 0.1 1 237 25 25 ILE H H 7.11 0.01 1 238 25 25 ILE HA H 4.49 0.01 1 239 25 25 ILE HB H 2.05 0.01 1 240 25 25 ILE HG12 H 1.41 0.01 1 241 25 25 ILE HG13 H 1.41 0.01 1 242 25 25 ILE HG2 H 0.81 0.01 1 243 25 25 ILE HD1 H 1.05 0.01 1 244 25 25 ILE C C 171.90 0.1 1 245 25 25 ILE CA C 60.70 0.1 1 246 25 25 ILE CB C 38.50 0.1 1 247 25 25 ILE CG1 C 26.60 0.1 1 248 25 25 ILE CG2 C 14.90 0.1 1 249 25 25 ILE CD1 C 12.40 0.1 1 250 25 25 ILE N N 112.40 0.1 1 251 26 26 ASP H H 7.74 0.01 1 252 26 26 ASP HA H 4.21 0.01 1 253 26 26 ASP HB2 H 2.98 0.01 2 254 26 26 ASP HB3 H 2.39 0.01 2 255 26 26 ASP C C 172.30 0.1 1 256 26 26 ASP CA C 55.20 0.1 1 257 26 26 ASP CB C 39.40 0.1 1 258 26 26 ASP N N 120.30 0.1 1 259 27 27 ARG H H 7.89 0.01 1 260 27 27 ARG HA H 4.59 0.01 1 261 27 27 ARG HB2 H 1.53 0.01 2 262 27 27 ARG HB3 H 1.23 0.01 2 263 27 27 ARG C C 172.50 0.1 1 264 27 27 ARG CA C 52.30 0.1 1 265 27 27 ARG CB C 32.50 0.1 1 266 27 27 ARG N N 116.40 0.1 1 267 28 28 THR H H 7.74 0.01 1 268 28 28 THR HA H 4.71 0.01 1 269 28 28 THR HB H 4.71 0.01 1 270 28 28 THR HG2 H 1.34 0.01 1 271 28 28 THR CA C 59.60 0.1 1 272 28 28 THR CB C 69.50 0.1 1 273 28 28 THR CG2 C 19.50 0.1 1 274 28 28 THR N N 109.40 0.1 1 275 29 29 PRO HA H 4.00 0.01 1 276 29 29 PRO HB2 H 2.01 0.01 2 277 29 29 PRO HB3 H 1.87 0.01 2 278 29 29 PRO HD2 H 3.84 0.01 2 279 29 29 PRO HD3 H 3.67 0.01 2 280 29 29 PRO C C 174.63 0.1 1 281 29 29 PRO CA C 66.00 0.1 1 282 29 29 PRO CB C 31.60 0.1 1 283 29 29 PRO CD C 47.70 0.1 1 284 30 30 HIS H H 8.06 0.01 1 285 30 30 HIS HA H 3.94 0.01 1 286 30 30 HIS HB2 H 3.16 0.01 1 287 30 30 HIS HB3 H 3.16 0.01 1 288 30 30 HIS HD2 H 7.23 0.01 1 289 30 30 HIS HE1 H 8.14 0.01 1 290 30 30 HIS C C 174.40 0.1 1 291 30 30 HIS CA C 60.80 0.1 1 292 30 30 HIS CB C 30.10 0.1 1 293 30 30 HIS CD2 C 123.40 0.1 1 294 30 30 HIS CE1 C 137.70 0.1 1 295 30 30 HIS N N 114.20 0.1 1 296 31 31 TRP H H 8.02 0.01 1 297 31 31 TRP HA H 3.56 0.01 1 298 31 31 TRP HD1 H 7.12 0.01 1 299 31 31 TRP HE1 H 10.18 0.01 1 300 31 31 TRP HE3 H 7.14 0.01 1 301 31 31 TRP HZ2 H 7.40 0.01 1 302 31 31 TRP HZ3 H 6.82 0.01 1 303 31 31 TRP HH2 H 6.92 0.01 1 304 31 31 TRP C C 175.80 0.1 1 305 31 31 TRP CA C 61.40 0.1 1 306 31 31 TRP CB C 30.00 0.1 1 307 31 31 TRP CD1 C 124.70 0.1 1 308 31 31 TRP CE3 C 119.90 0.1 1 309 31 31 TRP CZ2 C 115.00 0.1 1 310 31 31 TRP CZ3 C 120.10 0.1 1 311 31 31 TRP CH2 C 120.30 0.1 1 312 31 31 TRP N N 121.50 0.1 1 313 31 31 TRP NE1 N 130.10 0.1 1 314 32 32 LEU H H 7.97 0.01 1 315 32 32 LEU HA H 3.73 0.01 1 316 32 32 LEU HB2 H 1.80 0.01 2 317 32 32 LEU HB3 H 1.70 0.01 2 318 32 32 LEU HG H 1.80 0.01 1 319 32 32 LEU HD1 H 0.95 0.01 2 320 32 32 LEU HD2 H 0.94 0.01 2 321 32 32 LEU C C 175.60 0.1 1 322 32 32 LEU CA C 59.50 0.1 1 323 32 32 LEU CB C 42.70 0.1 1 324 32 32 LEU CG C 26.60 0.1 1 325 32 32 LEU CD1 C 24.40 0.1 1 326 32 32 LEU CD2 C 24.40 0.1 1 327 32 32 LEU N N 118.90 0.1 1 328 33 33 ILE H H 8.21 0.01 1 329 33 33 ILE HA H 3.10 0.01 1 330 33 33 ILE HB H 1.68 0.01 1 331 33 33 ILE HG12 H 1.80 0.01 1 332 33 33 ILE HG13 H 1.80 0.01 1 333 33 33 ILE HG2 H 0.60 0.01 1 334 33 33 ILE HD1 H 0.57 0.01 1 335 33 33 ILE C C 174.20 0.1 1 336 33 33 ILE CA C 66.20 0.1 1 337 33 33 ILE CB C 37.60 0.1 1 338 33 33 ILE CG1 C 26.60 0.1 1 339 33 33 ILE CG2 C 14.90 0.1 1 340 33 33 ILE CD1 C 11.40 0.1 1 341 33 33 ILE N N 118.60 0.1 1 342 34 34 LYS H H 7.51 0.01 1 343 34 34 LYS HA H 3.27 0.01 1 344 34 34 LYS HB2 H 1.43 0.01 1 345 34 34 LYS HB3 H 1.43 0.01 1 346 34 34 LYS HG2 H 1.14 0.01 1 347 34 34 LYS HG3 H 1.14 0.01 1 348 34 34 LYS HD2 H 1.54 0.01 1 349 34 34 LYS HD3 H 1.54 0.01 1 350 34 34 LYS HE2 H 2.78 0.01 1 351 34 34 LYS HE3 H 2.78 0.01 1 352 34 34 LYS C C 174.80 0.1 1 353 34 34 LYS CA C 60.50 0.1 1 354 34 34 LYS CB C 31.00 0.1 1 355 34 34 LYS CG C 22.80 0.1 1 356 34 34 LYS CD C 28.50 0.1 1 357 34 34 LYS CE C 39.00 0.1 1 358 34 34 LYS N N 118.70 0.1 1 359 35 35 GLN H H 7.66 0.01 1 360 35 35 GLN HA H 3.45 0.01 1 361 35 35 GLN HB2 H 1.41 0.01 2 362 35 35 GLN HB3 H 1.04 0.01 2 363 35 35 GLN HG2 H 1.48 0.01 2 364 35 35 GLN HG3 H 1.10 0.01 2 365 35 35 GLN C C 175.60 0.1 1 366 35 35 GLN CA C 57.70 0.1 1 367 35 35 GLN CB C 27.50 0.1 1 368 35 35 GLN CG C 29.50 0.1 1 369 35 35 GLN N N 117.10 0.1 1 370 36 36 ALA H H 8.22 0.01 1 371 36 36 ALA HA H 3.47 0.01 1 372 36 36 ALA HB H 1.16 0.01 1 373 36 36 ALA C C 178.70 0.1 1 374 36 36 ALA CA C 54.80 0.1 1 375 36 36 ALA CB C 17.10 0.1 1 376 36 36 ALA N N 121.50 0.1 1 377 37 37 ILE H H 8.10 0.01 1 378 37 37 ILE HA H 3.20 0.01 1 379 37 37 ILE HB H 1.71 0.01 1 380 37 37 ILE HG12 H 1.83 0.01 1 381 37 37 ILE HG13 H 1.83 0.01 1 382 37 37 ILE HG2 H 0.54 0.01 1 383 37 37 ILE HD1 H 0.45 0.01 1 384 37 37 ILE C C 174.20 0.1 1 385 37 37 ILE CA C 66.30 0.1 1 386 37 37 ILE CB C 37.70 0.1 1 387 37 37 ILE CG1 C 26.60 0.1 1 388 37 37 ILE CG2 C 14.20 0.1 1 389 37 37 ILE CD1 C 12.80 0.1 1 390 37 37 ILE N N 120.60 0.1 1 391 38 38 PHE H H 8.10 0.01 1 392 38 38 PHE HA H 4.14 0.01 1 393 38 38 PHE HB2 H 3.15 0.01 2 394 38 38 PHE HB3 H 2.94 0.01 2 395 38 38 PHE HD1 H 7.03 0.01 3 396 38 38 PHE HD2 H 7.03 0.01 3 397 38 38 PHE HE1 H 7.20 0.01 3 398 38 38 PHE HE2 H 7.20 0.01 3 399 38 38 PHE HZ H 7.20 0.01 1 400 38 38 PHE C C 176.00 0.1 1 401 38 38 PHE CA C 60.90 0.1 1 402 38 38 PHE CB C 37.60 0.1 1 403 38 38 PHE CD1 C 131.00 0.1 3 404 38 38 PHE CD2 C 131.00 0.1 3 405 38 38 PHE CE1 C 131.00 0.1 3 406 38 38 PHE CE2 C 131.00 0.1 3 407 38 38 PHE CZ C 129.80 0.1 1 408 38 38 PHE N N 119.20 0.1 1 409 39 39 ASN H H 8.48 0.01 1 410 39 39 ASN HA H 4.33 0.01 1 411 39 39 ASN HB2 H 2.81 0.01 2 412 39 39 ASN HB3 H 2.76 0.01 2 413 39 39 ASN C C 174.50 0.1 1 414 39 39 ASN CA C 56.30 0.1 1 415 39 39 ASN CB C 39.00 0.1 1 416 39 39 ASN N N 117.20 0.1 1 417 40 40 TYR H H 8.03 0.01 1 418 40 40 TYR HA H 4.21 0.01 1 419 40 40 TYR HB2 H 3.26 0.01 2 420 40 40 TYR HB3 H 2.82 0.01 2 421 40 40 TYR HD1 H 6.87 0.01 3 422 40 40 TYR HD2 H 6.87 0.01 3 423 40 40 TYR HE1 H 6.64 0.01 3 424 40 40 TYR HE2 H 6.64 0.01 3 425 40 40 TYR C C 175.20 0.1 1 426 40 40 TYR CA C 61.10 0.1 1 427 40 40 TYR CB C 39.60 0.1 1 428 40 40 TYR CD1 C 132.10 0.1 3 429 40 40 TYR CD2 C 132.10 0.1 3 430 40 40 TYR CE1 C 118.20 0.1 3 431 40 40 TYR CE2 C 118.20 0.1 3 432 40 40 TYR N N 121.40 0.1 1 433 41 41 LEU H H 8.52 0.01 1 434 41 41 LEU HA H 4.30 0.01 1 435 41 41 LEU HB2 H 1.84 0.01 2 436 41 41 LEU HB3 H 1.30 0.01 2 437 41 41 LEU HG H 1.56 0.01 1 438 41 41 LEU HD1 H 0.86 0.01 2 439 41 41 LEU HD2 H 0.80 0.01 2 440 41 41 LEU C C 176.20 0.1 1 441 41 41 LEU CA C 57.80 0.1 1 442 41 41 LEU CB C 41.30 0.1 1 443 41 41 LEU CG C 23.30 0.1 1 444 41 41 LEU CD1 C 20.10 0.1 1 445 41 41 LEU CD2 C 20.10 0.1 1 446 41 41 LEU N N 117.20 0.1 1 447 42 42 GLU H H 7.72 0.01 1 448 42 42 GLU HA H 3.85 0.01 1 449 42 42 GLU HB2 H 2.00 0.01 1 450 42 42 GLU HB3 H 2.00 0.01 1 451 42 42 GLU HG2 H 2.22 0.01 1 452 42 42 GLU HG3 H 2.22 0.01 1 453 42 42 GLU C C 176.00 0.1 1 454 42 42 GLU CA C 59.30 0.1 1 455 42 42 GLU CB C 29.60 0.1 1 456 42 42 GLU CG C 33.70 0.1 1 457 42 42 GLU N N 117.40 0.1 1 458 43 43 LYS H H 7.24 0.01 1 459 43 43 LYS HA H 3.99 0.01 1 460 43 43 LYS HB2 H 1.80 0.01 1 461 43 43 LYS HB3 H 1.80 0.01 1 462 43 43 LYS HG2 H 1.45 0.01 2 463 43 43 LYS HG3 H 1.30 0.01 2 464 43 43 LYS HD2 H 1.50 0.01 1 465 43 43 LYS HD3 H 1.50 0.01 1 466 43 43 LYS HE2 H 2.78 0.01 1 467 43 43 LYS HE3 H 2.78 0.01 1 468 43 43 LYS C C 176.20 0.1 1 469 43 43 LYS CA C 58.50 0.1 1 470 43 43 LYS CB C 32.00 0.1 1 471 43 43 LYS CG C 22.00 0.1 1 472 43 43 LYS CD C 26.50 0.1 1 473 43 43 LYS CE C 39.20 0.1 1 474 43 43 LYS N N 118.40 0.1 1 475 44 44 LEU H H 7.75 0.01 1 476 44 44 LEU HA H 3.89 0.01 1 477 44 44 LEU HB2 H 1.55 0.01 2 478 44 44 LEU HB3 H 1.43 0.01 2 479 44 44 LEU HG H 1.52 0.01 1 480 44 44 LEU HD1 H 0.66 0.01 2 481 44 44 LEU HD2 H 0.63 0.01 2 482 44 44 LEU CA C 57.20 0.1 1 483 44 44 LEU CB C 42.20 0.1 1 484 44 44 LEU CG C 23.30 0.1 1 485 44 44 LEU CD1 C 20.40 0.1 1 486 44 44 LEU CD2 C 20.40 0.1 1 487 44 44 LEU N N 119.40 0.1 1 488 45 45 GLU H H 7.96 0.01 1 489 45 45 GLU HA H 3.98 0.01 1 490 45 45 GLU HB2 H 1.90 0.01 2 491 45 45 GLU HB3 H 1.81 0.01 2 492 45 45 GLU HG2 H 2.08 0.01 1 493 45 45 GLU HG3 H 2.08 0.01 1 494 45 45 GLU C C 174.60 0.1 1 495 45 45 GLU CA C 57.50 0.1 1 496 45 45 GLU CB C 29.70 0.1 1 497 45 45 GLU CG C 33.50 0.1 1 498 45 45 GLU N N 118.00 0.1 1 stop_ save_