data_6811 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of apoCadA ; _BMRB_accession_number 6811 _BMRB_flat_file_name bmr6811.str _Entry_type original _Submission_date 2005-09-07 _Accession_date 2005-09-07 _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 Banci L. . . 2 Bertini I. . . 3 Ciofi-Baffoni S. . . 4 Su X.-C. . . 5 Miras R. . . 6 Bal N. . . 7 Mintz E. . . 8 Catty P. . . 9 Shokes J. E. . 10 Scott R. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 374 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-26 original author . stop_ _Original_release_date 2007-01-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis for Metal Binding Specificity: the N-terminal Cadmium Binding Domain of the P1-type ATPase CadA. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16388822 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci L. . . 2 Bertini I. . . 3 Ciofi-Baffoni S. . . 4 Su X.-C. . . 5 Miras R. . . 6 Bal N. . . 7 Mintz E. . . 8 Catty P. . . 9 Shokes J. E. . 10 Scott R. A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 356 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 638 _Page_last 650 _Year 2005 _Details . loop_ _Keyword beta-alpha-beta-beta-alpha-beta 'ferrodoxin-like fold' 'metal binding protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_CadA _Saveframe_category molecular_system _Mol_system_name 'cadmium-transporting ATPase (E.C.3.6.3.3)' _Abbreviation_common CadA _Enzyme_commission_number 3.6.3.3 loop_ _Mol_system_component_name _Mol_label 'Cadmium-transporting ATPase' $CadA stop_ _System_molecular_weight . _System_physical_state reduced _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CadA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'P-type ATPase' _Abbreviation_common CadA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; MAEKTVYRVDGLSCTNCAAK FERNVKEIEGVTEAIVNFGA SKITVTGEASIQQVEQAGAF EHLKIIPEKEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 LYS 5 THR 6 VAL 7 TYR 8 ARG 9 VAL 10 ASP 11 GLY 12 LEU 13 SER 14 CYS 15 THR 16 ASN 17 CYS 18 ALA 19 ALA 20 LYS 21 PHE 22 GLU 23 ARG 24 ASN 25 VAL 26 LYS 27 GLU 28 ILE 29 GLU 30 GLY 31 VAL 32 THR 33 GLU 34 ALA 35 ILE 36 VAL 37 ASN 38 PHE 39 GLY 40 ALA 41 SER 42 LYS 43 ILE 44 THR 45 VAL 46 THR 47 GLY 48 GLU 49 ALA 50 SER 51 ILE 52 GLN 53 GLN 54 VAL 55 GLU 56 GLN 57 ALA 58 GLY 59 ALA 60 PHE 61 GLU 62 HIS 63 LEU 64 LYS 65 ILE 66 ILE 67 PRO 68 GLU 69 LYS 70 GLU 71 ALA 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 2AJ0 "Solution Structure Of Apocada" 100.00 71 100.00 100.00 3.16e-42 PDB 2AJ1 "Solution Structure Of Apocada" 100.00 71 100.00 100.00 3.16e-42 EMBL CBV37084 "cadmium transport ATPase [Listeria monocytogenes serotype 7 str. SLCC2482]" 100.00 711 98.59 100.00 1.71e-38 EMBL CBV37138 "cadmium transport ATPase [Listeria monocytogenes SLCC2372]" 100.00 711 98.59 100.00 1.71e-38 EMBL CBV37201 "cadmium transport ATPase [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.71e-38 EMBL CCO11808 "cadmium-translocating P-type ATPase [Carnobacterium maltaromaticum LMA28]" 97.18 711 100.00 100.00 9.73e-38 EMBL CDM15195 "cadmium-transporting ATPase Tn5422 [Listeria monocytogenes R479a]" 100.00 711 98.59 100.00 1.71e-38 GB AAA25275 "ATPase [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.71e-38 GB ADB69774 "cadmium-transporting ATPase [Listeria monocytogenes 08-5578]" 100.00 711 98.59 100.00 1.71e-38 GB ADI61866 "cadmium resistance protein B [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.71e-38 GB AGR27763 "cadmium transporter [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.71e-38 GB AGT06861 "cadmium transporter [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.71e-38 REF WP_003728466 "MULTISPECIES: cadmium transporter [Listeria]" 100.00 711 98.59 100.00 1.71e-38 REF WP_015076936 "cadmium-translocating P-type ATPase [Carnobacterium maltaromaticum]" 97.18 711 100.00 100.00 9.73e-38 REF WP_031644883 "cadmium transporter [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.69e-38 REF YP_003415136 "cadmium-transporting ATPase [Listeria monocytogenes 08-5578]" 100.00 711 98.59 100.00 1.71e-38 REF YP_003728018 "cadmium resistance protein B [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.71e-38 SP Q60048 "RecName: Full=Probable cadmium-transporting ATPase; AltName: Full=Cadmium efflux ATPase [Listeria monocytogenes]" 100.00 711 98.59 100.00 1.71e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CadA 'Listeria monocytogenes' 1639 Eubacteria 'not applicable' Listeria monocytogenes 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 $CadA 'recombinant technology' . . . . . 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 $CadA 2 mM [U-15N] 'sodium phosphate buffer' 350 mM . TCEP 5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version . loop_ _Task collection processing stop_ _Details . save_ save_NEASY _Saveframe_category software _Name NEASY _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_3D_15N-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 350 . mM pH 7.0 0.2 pH pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . . . 1.000000000 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' HNHA HNHB '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Cadmium-transporting ATPase' _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 ALA H H 8.5 0.02 . 2 . 2 ALA HA H 4.17 0.02 . 3 . 2 ALA HB H 1.2 0.02 . 4 . 2 ALA N N 121.3 0.4 . 5 . 3 GLU H H 8.29 0.02 . 6 . 3 GLU HA H 4.24 0.02 . 7 . 3 GLU HB2 H 1.9 0.02 . 8 . 3 GLU HB3 H 1.9 0.02 . 9 . 3 GLU N N 114.6 0.4 . 10 . 4 LYS H H 8.11 0.02 . 11 . 4 LYS HA H 5.02 0.02 . 12 . 4 LYS HB2 H 1.45 0.02 . 13 . 4 LYS HB3 H 1.36 0.02 . 14 . 4 LYS HG2 H 1.11 0.02 . 15 . 4 LYS HG3 H 1.11 0.02 . 16 . 4 LYS N N 121.1 0.4 . 17 . 5 THR H H 8.65 0.02 . 18 . 5 THR HA H 4.22 0.02 . 19 . 5 THR HB H 3.48 0.02 . 20 . 5 THR HG2 H 0.56 0.02 . 21 . 5 THR N N 120.5 0.4 . 22 . 6 VAL H H 8.44 0.02 . 23 . 6 VAL HA H 4.58 0.02 . 24 . 6 VAL HB H 1.67 0.02 . 25 . 6 VAL HG1 H 0.76 0.02 . 26 . 6 VAL HG2 H 0.65 0.02 . 27 . 6 VAL N N 127.1 0.4 . 28 . 7 TYR H H 8.98 0.02 . 29 . 7 TYR HA H 4.9 0.02 . 30 . 7 TYR HB2 H 2.79 0.02 . 31 . 7 TYR HB3 H 2.45 0.02 . 32 . 7 TYR HD1 H 6.58 0.02 . 33 . 7 TYR HD2 H 6.58 0.02 . 34 . 7 TYR HE1 H 6.43 0.02 . 35 . 7 TYR HE2 H 6.43 0.02 . 36 . 7 TYR N N 123.5 0.4 . 37 . 8 ARG H H 9.22 0.02 . 38 . 8 ARG HA H 4.66 0.02 . 39 . 8 ARG HB2 H 1.83 0.02 . 40 . 8 ARG HB3 H 1.78 0.02 . 41 . 8 ARG HG2 H 1.68 0.02 . 42 . 8 ARG HG3 H 1.40 0.02 . 43 . 8 ARG HD2 H 3.09 0.02 . 44 . 8 ARG HD3 H 3.09 0.02 . 45 . 8 ARG N N 122.9 0.4 . 46 . 9 VAL H H 8.17 0.02 . 47 . 9 VAL HA H 4.82 0.02 . 48 . 9 VAL HB H 1.48 0.02 . 49 . 9 VAL HG1 H 0.69 0.02 . 50 . 9 VAL HG2 H 0.49 0.02 . 51 . 9 VAL N N 122.5 0.4 . 52 . 10 ASP H H 9.07 0.02 . 53 . 10 ASP HA H 4.87 0.02 . 54 . 10 ASP HB2 H 2.47 0.02 . 55 . 10 ASP HB3 H 2.29 0.02 . 56 . 10 ASP N N 128.5 0.4 . 57 . 11 GLY H H 8.16 0.02 . 58 . 11 GLY HA2 H 4.29 0.02 . 59 . 11 GLY HA3 H 3.45 0.02 . 60 . 11 GLY N N 110.6 0.4 . 61 . 12 LEU H H 8.42 0.02 . 62 . 12 LEU HA H 4.2 0.02 . 63 . 12 LEU HB2 H 1.94 0.02 . 64 . 12 LEU HB3 H 1.21 0.02 . 65 . 12 LEU HG H 1.47 0.02 . 66 . 12 LEU HD1 H 0.86 0.02 . 67 . 12 LEU HD2 H 0.74 0.02 . 68 . 12 LEU N N 121.4 0.4 . 69 . 13 SER H H 8.36 0.02 . 70 . 13 SER HA H 4.19 0.02 . 71 . 13 SER HB2 H 3.8 0.02 . 72 . 13 SER HB3 H 3.8 0.02 . 73 . 13 SER N N 118.7 0.4 . 74 . 14 CYS H H 7.29 0.02 . 75 . 14 CYS HA H 4.24 0.02 . 76 . 14 CYS HB2 H 3.52 0.02 . 77 . 14 CYS HB3 H 3.47 0.02 . 78 . 14 CYS N N 112.8 0.4 . 79 . 16 ASN HA H 4.7 0.02 . 80 . 16 ASN HB2 H 2.83 0.02 . 81 . 16 ASN HB3 H 2.68 0.02 . 82 . 16 ASN HD21 H 7.65 0.02 . 83 . 16 ASN HD22 H 6.95 0.02 . 84 . 16 ASN ND2 N 113.4 0.4 . 85 . 17 CYS H H 7.9 0.02 . 86 . 17 CYS HA H 4.22 0.02 . 87 . 17 CYS HB2 H 3.28 0.02 . 88 . 17 CYS HB3 H 3.13 0.02 . 89 . 17 CYS N N 122.3 0.4 . 90 . 18 ALA H H 7.71 0.02 . 91 . 18 ALA HA H 4.1 0.02 . 92 . 18 ALA HB H 1.6 0.02 . 93 . 18 ALA N N 120.8 0.4 . 94 . 19 ALA H H 8.01 0.02 . 95 . 19 ALA HA H 4.12 0.02 . 96 . 19 ALA HB H 1.4 0.02 . 97 . 19 ALA N N 119.6 0.4 . 98 . 20 LYS H H 7.45 0.02 . 99 . 20 LYS HA H 3.8 0.02 . 100 . 20 LYS HB2 H 1.57 0.02 . 101 . 20 LYS HB3 H 1.46 0.02 . 102 . 20 LYS HG2 H 1.00 0.02 . 103 . 20 LYS HG3 H 0.56 0.02 . 104 . 20 LYS HD2 H 1.19 0.02 . 105 . 20 LYS HD3 H 1.06 0.02 . 106 . 20 LYS N N 120.7 0.4 . 107 . 21 PHE H H 8.44 0.02 . 108 . 21 PHE HA H 4.59 0.02 . 109 . 21 PHE HB2 H 3.37 0.02 . 110 . 21 PHE HB3 H 3.27 0.02 . 111 . 21 PHE HD1 H 7.03 0.02 . 112 . 21 PHE HD2 H 7.03 0.02 . 113 . 21 PHE HE1 H 6.60 0.02 . 114 . 21 PHE HE2 H 6.60 0.02 . 115 . 21 PHE N N 118.4 0.4 . 116 . 22 GLU H H 8.23 0.02 . 117 . 22 GLU HA H 2.91 0.02 . 118 . 22 GLU HB2 H 2.15 0.02 . 119 . 22 GLU HB3 H 2.08 0.02 . 120 . 22 GLU HG2 H 1.98 0.02 . 121 . 22 GLU HG3 H 1.85 0.02 . 122 . 22 GLU N N 118.4 0.4 . 123 . 23 ARG H H 7.78 0.02 . 124 . 23 ARG HA H 3.76 0.02 . 125 . 23 ARG HB2 H 1.90 0.02 . 126 . 23 ARG HB3 H 1.82 0.02 . 127 . 23 ARG HG2 H 1.47 0.02 . 128 . 23 ARG HG3 H 1.47 0.02 . 129 . 23 ARG HD2 H 2.95 0.02 . 130 . 23 ARG HD3 H 2.95 0.02 . 131 . 23 ARG N N 117.2 0.4 . 132 . 24 ASN H H 8.29 0.02 . 133 . 24 ASN HA H 4.15 0.02 . 134 . 24 ASN HB2 H 3.24 0.02 . 135 . 24 ASN HB3 H 2.81 0.02 . 136 . 24 ASN HD21 H 7.96 0.02 . 137 . 24 ASN HD22 H 6.39 0.02 . 138 . 24 ASN N N 118.1 0.4 . 139 . 24 ASN ND2 N 108.0 0.4 . 140 . 25 VAL H H 8.08 0.02 . 141 . 25 VAL HA H 3.26 0.02 . 142 . 25 VAL HB H 1.48 0.02 . 143 . 25 VAL HG1 H 0.57 0.02 . 144 . 25 VAL HG2 H 0.16 0.02 . 145 . 25 VAL N N 121.9 0.4 . 146 . 26 LYS H H 7.69 0.02 . 147 . 26 LYS HA H 3.58 0.02 . 148 . 26 LYS HB2 H 1.85 0.02 . 149 . 26 LYS HB3 H 1.72 0.02 . 150 . 26 LYS HG2 H 1.18 0.02 . 151 . 26 LYS HG3 H 1.04 0.02 . 152 . 26 LYS HD2 H 1.81 0.02 . 153 . 26 LYS HD3 H 1.57 0.02 . 154 . 26 LYS HE2 H 2.95 0.02 . 155 . 26 LYS HE3 H 2.95 0.02 . 156 . 26 LYS N N 117.2 0.4 . 157 . 27 GLU H H 7.12 0.02 . 158 . 27 GLU HA H 3.97 0.02 . 159 . 27 GLU HB2 H 2.06 0.02 . 160 . 27 GLU HB3 H 1.90 0.02 . 161 . 27 GLU HG2 H 2.18 0.02 . 162 . 27 GLU HG3 H 2.40 0.02 . 163 . 27 GLU N N 115.2 0.4 . 164 . 28 ILE H H 7.53 0.02 . 165 . 28 ILE HA H 3.56 0.02 . 166 . 28 ILE HB H 1.82 0.02 . 167 . 28 ILE HG12 H 0.99 0.02 . 168 . 28 ILE HG13 H 0.83 0.02 . 169 . 28 ILE HG2 H 0.75 0.02 . 170 . 28 ILE HD1 H 0.68 0.02 . 171 . 28 ILE N N 123.8 0.4 . 172 . 29 GLU H H 8.68 0.02 . 173 . 29 GLU HA H 3.88 0.02 . 174 . 29 GLU HB2 H 1.95 0.02 . 175 . 29 GLU HB3 H 1.88 0.02 . 176 . 29 GLU HG2 H 2.20 0.02 . 177 . 29 GLU HG3 H 2.16 0.02 . 178 . 29 GLU N N 130.6 0.4 . 179 . 30 GLY H H 8.52 0.02 . 180 . 30 GLY HA2 H 4.33 0.02 . 181 . 30 GLY HA3 H 3.6 0.02 . 182 . 30 GLY N N 111.3 0.4 . 183 . 31 VAL H H 7.76 0.02 . 184 . 31 VAL HA H 4.04 0.02 . 185 . 31 VAL HB H 2.15 0.02 . 186 . 31 VAL HG1 H 0.68 0.02 . 187 . 31 VAL HG2 H 0.52 0.02 . 188 . 31 VAL N N 123.8 0.4 . 189 . 32 THR H H 8.74 0.02 . 190 . 32 THR HA H 4.32 0.02 . 191 . 32 THR HB H 4.0 0.02 . 192 . 32 THR HG2 H 0.98 0.02 . 193 . 32 THR N N 118.8 0.4 . 194 . 33 GLU H H 7.58 0.02 . 195 . 33 GLU HA H 4.43 0.02 . 196 . 33 GLU HB2 H 1.99 0.02 . 197 . 33 GLU HB3 H 1.64 0.02 . 198 . 33 GLU HG2 H 2.09 0.02 . 199 . 33 GLU HG3 H 1.69 0.02 . 200 . 33 GLU N N 121.4 0.4 . 201 . 34 ALA H H 8.68 0.02 . 202 . 34 ALA HA H 5.02 0.02 . 203 . 34 ALA HB H 1.0 0.02 . 204 . 34 ALA N N 126.2 0.4 . 205 . 35 ILE H H 8.03 0.02 . 206 . 35 ILE HA H 4.51 0.02 . 207 . 35 ILE HB H 1.52 0.02 . 208 . 35 ILE HG12 H 1.31 0.02 . 209 . 35 ILE HG2 H 0.92 0.02 . 210 . 35 ILE N N 118.5 0.4 . 211 . 36 VAL H H 10.36 0.02 . 212 . 36 VAL HA H 4.44 0.02 . 213 . 36 VAL HB H 2.09 0.02 . 214 . 36 VAL HG1 H 0.88 0.02 . 215 . 36 VAL HG2 H 0.69 0.02 . 216 . 36 VAL N N 132.4 0.4 . 217 . 37 ASN H H 8.98 0.02 . 218 . 37 ASN HA H 4.86 0.02 . 219 . 37 ASN HB2 H 2.77 0.02 . 220 . 37 ASN HB3 H 2.49 0.02 . 221 . 37 ASN HD21 H 7.65 0.02 . 222 . 37 ASN HD22 H 6.85 0.02 . 223 . 37 ASN N N 127.5 0.4 . 224 . 37 ASN ND2 N 112.2 0.4 . 225 . 38 PHE H H 9.15 0.02 . 226 . 38 PHE HA H 3.95 0.02 . 227 . 38 PHE HB2 H 3.03 0.02 . 228 . 38 PHE HB3 H 2.96 0.02 . 229 . 38 PHE HD1 H 6.96 0.02 . 230 . 38 PHE HD2 H 6.96 0.02 . 231 . 38 PHE HE1 H 7.03 0.02 . 232 . 38 PHE HE2 H 7.03 0.02 . 233 . 38 PHE N N 125.9 0.4 . 234 . 39 GLY H H 8.95 0.02 . 235 . 39 GLY HA2 H 3.78 0.02 . 236 . 39 GLY HA3 H 3.52 0.02 . 237 . 39 GLY N N 107.7 0.4 . 238 . 40 ALA H H 7.2 0.02 . 239 . 40 ALA HA H 4.29 0.02 . 240 . 40 ALA HB H 1.0 0.02 . 241 . 40 ALA N N 119.9 0.4 . 242 . 41 SER H H 7.68 0.02 . 243 . 41 SER HA H 3.62 0.02 . 244 . 41 SER HB2 H 4.35 0.02 . 245 . 41 SER HB3 H 3.81 0.02 . 246 . 41 SER N N 113.9 0.4 . 247 . 42 LYS H H 7.69 0.02 . 248 . 42 LYS HA H 5.45 0.02 . 249 . 42 LYS HB2 H 1.63 0.02 . 250 . 42 LYS HB3 H 1.43 0.02 . 251 . 42 LYS HG2 H 1.15 0.02 . 252 . 42 LYS HG3 H 1.07 0.02 . 253 . 42 LYS HD2 H 1.33 0.02 . 254 . 42 LYS HD3 H 1.33 0.02 . 255 . 42 LYS N N 115.8 0.4 . 256 . 43 ILE H H 9.11 0.02 . 257 . 43 ILE HA H 5.14 0.02 . 258 . 43 ILE HB H 1.59 0.02 . 259 . 43 ILE HG12 H 1.78 0.02 . 260 . 43 ILE HG13 H 0.14 0.02 . 261 . 43 ILE HG2 H 0.88 0.02 . 262 . 43 ILE HD1 H 0.71 0.02 . 263 . 43 ILE N N 117.8 0.4 . 264 . 44 THR H H 8.19 0.02 . 265 . 44 THR HA H 4.82 0.02 . 266 . 44 THR HB H 3.80 0.02 . 267 . 44 THR HG2 H 0.89 0.02 . 268 . 44 THR N N 123.8 0.4 . 269 . 45 VAL H H 9.49 0.02 . 270 . 45 VAL HA H 4.29 0.02 . 271 . 45 VAL HB H 2.05 0.02 . 272 . 45 VAL HG1 H 0.80 0.02 . 273 . 45 VAL HG2 H 0.66 0.02 . 274 . 45 VAL N N 130.3 0.4 . 275 . 46 THR H H 9.22 0.02 . 276 . 46 THR HA H 4.92 0.02 . 277 . 46 THR HB H 3.88 0.02 . 278 . 46 THR HG2 H 0.97 0.02 . 279 . 46 THR N N 127.1 0.4 . 280 . 47 GLY H H 8.79 0.02 . 281 . 47 GLY HA2 H 4.86 0.02 . 282 . 47 GLY HA3 H 3.69 0.02 . 283 . 47 GLY N N 114.4 0.4 . 284 . 48 GLU H H 7.55 0.02 . 285 . 48 GLU HA H 4.29 0.02 . 286 . 48 GLU HB2 H 1.83 0.02 . 287 . 48 GLU HB3 H 1.68 0.02 . 288 . 48 GLU HG2 H 2.04 0.02 . 289 . 48 GLU HG3 H 2.04 0.02 . 290 . 48 GLU N N 121.7 0.4 . 291 . 49 ALA H H 7.5 0.02 . 292 . 49 ALA HA H 4.48 0.02 . 293 . 49 ALA HB H 0.9 0.02 . 294 . 49 ALA N N 123.5 0.4 . 295 . 50 SER H H 9.07 0.02 . 296 . 50 SER HA H 4.56 0.02 . 297 . 50 SER HB2 H 4.28 0.02 . 298 . 50 SER HB3 H 3.88 0.02 . 299 . 50 SER N N 119.9 0.4 . 300 . 51 ILE H H 8.87 0.02 . 301 . 51 ILE HA H 3.43 0.02 . 302 . 51 ILE HB H 1.75 0.02 . 303 . 51 ILE HG12 H 1.27 0.02 . 304 . 51 ILE HG13 H 0.99 0.02 . 305 . 51 ILE HG2 H 0.80 0.02 . 306 . 51 ILE HD1 H 0.55 0.02 . 307 . 51 ILE N N 121.4 0.4 . 308 . 52 GLN H H 7.88 0.02 . 309 . 52 GLN HA H 4.01 0.02 . 310 . 52 GLN HB2 H 1.95 0.02 . 311 . 52 GLN HB3 H 1.88 0.02 . 312 . 52 GLN HG2 H 2.35 0.02 . 313 . 52 GLN HG3 H 2.30 0.02 . 314 . 52 GLN HE21 H 7.53 0.02 . 315 . 52 GLN HE22 H 6.75 0.02 . 316 . 52 GLN N N 119 0.4 . 317 . 52 GLN NE2 N 111.9 0.4 . 318 . 53 GLN H H 7.69 0.02 . 319 . 53 GLN HA H 3.88 0.02 . 320 . 53 GLN HB2 H 2.35 0.02 . 321 . 53 GLN HB3 H 1.82 0.02 . 322 . 53 GLN HG2 H 2.35 0.02 . 323 . 53 GLN HG3 H 2.29 0.02 . 324 . 53 GLN HE21 H 7.61 0.02 . 325 . 53 GLN HE22 H 7.09 0.02 . 326 . 53 GLN N N 119 0.4 . 327 . 53 GLN NE2 N 113.4 0.4 . 328 . 54 VAL H H 7.74 0.02 . 329 . 54 VAL HA H 3.21 0.02 . 330 . 54 VAL HB H 1.64 0.02 . 331 . 54 VAL HG1 H 0.59 0.02 . 332 . 54 VAL HG2 H 0.50 0.02 . 333 . 54 VAL N N 121.7 0.4 . 334 . 55 GLU H H 8.63 0.02 . 335 . 55 GLU HA H 3.46 0.02 . 336 . 55 GLU HB2 H 2.01 0.02 . 337 . 55 GLU HB3 H 1.93 0.02 . 338 . 55 GLU HG2 H 2.37 0.02 . 339 . 55 GLU HG3 H 2.18 0.02 . 340 . 55 GLU N N 118.8 0.4 . 341 . 56 GLN H H 8.18 0.02 . 342 . 56 GLN HA H 3.94 0.02 . 343 . 56 GLN HB2 H 2.13 0.02 . 344 . 56 GLN HB3 H 2.07 0.02 . 345 . 56 GLN HG2 H 2.40 0.02 . 346 . 56 GLN HG3 H 2.34 0.02 . 347 . 56 GLN HE21 H 7.44 0.02 . 348 . 56 GLN HE22 H 6.76 0.02 . 349 . 56 GLN N N 120 0.4 . 350 . 56 GLN NE2 N 111.6 0.4 . 351 . 57 ALA H H 7.54 0.02 . 352 . 57 ALA HA H 4.32 0.02 . 353 . 57 ALA HB H 1.4 0.02 . 354 . 57 ALA N N 122.3 0.4 . 355 . 58 GLY H H 7.57 0.02 . 356 . 58 GLY HA2 H 4.32 0.02 . 357 . 58 GLY HA3 H 2.83 0.02 . 358 . 58 GLY N N 102.5 0.4 . 359 . 59 ALA H H 7.55 0.02 . 360 . 59 ALA HA H 3.94 0.02 . 361 . 59 ALA HB H 1.3 0.02 . 362 . 59 ALA N N 125.3 0.4 . 363 . 60 PHE H H 8.16 0.02 . 364 . 60 PHE HA H 4.18 0.02 . 365 . 60 PHE HB2 H 3.06 0.02 . 366 . 60 PHE HB3 H 3.06 0.02 . 367 . 60 PHE HD1 H 7.27 0.02 . 368 . 60 PHE HD2 H 7.27 0.02 . 369 . 60 PHE HE1 H 7.40 0.02 . 370 . 60 PHE HE2 H 7.40 0.02 . 371 . 60 PHE HZ H 7.63 0.02 . 372 . 60 PHE N N 117.2 0.4 . 373 . 61 GLU H H 6.11 0.02 . 374 . 61 GLU HA H 4.25 0.02 . 375 . 61 GLU HB2 H 1.66 0.02 . 376 . 61 GLU HB3 H 0.60 0.02 . 377 . 61 GLU HG2 H 2.14 0.02 . 378 . 61 GLU HG3 H 1.98 0.02 . 379 . 61 GLU N N 122.2 0.4 . 380 . 62 HIS H H 7.43 0.02 . 381 . 62 HIS HA H 3.92 0.02 . 382 . 62 HIS HB2 H 3.05 0.02 . 383 . 62 HIS HB3 H 3.05 0.02 . 384 . 62 HIS HD2 H 7.03 0.02 . 385 . 62 HIS HE1 H 8.26 0.02 . 386 . 62 HIS N N 115 0.4 . 387 . 62 HIS ND1 N 180 0.4 . 388 . 62 HIS NE2 N 175 0.4 . 389 . 63 LEU H H 6.54 0.02 . 390 . 63 LEU HA H 3.92 0.02 . 391 . 63 LEU HB2 H 0.82 0.02 . 392 . 63 LEU HB3 H 0.54 0.02 . 393 . 63 LEU HG H 1.09 0.02 . 394 . 63 LEU HD1 H 0.13 0.02 . 395 . 63 LEU HD2 H -0.49 0.02 . 396 . 63 LEU N N 114.4 0.4 . 397 . 64 LYS H H 8.02 0.02 . 398 . 64 LYS HA H 4.49 0.02 . 399 . 64 LYS HB2 H 1.59 0.02 . 400 . 64 LYS HB3 H 1.59 0.02 . 401 . 64 LYS HG2 H 1.30 0.02 . 402 . 64 LYS HG3 H 1.22 0.02 . 403 . 64 LYS HD2 H 1.65 0.02 . 404 . 64 LYS HD3 H 1.55 0.02 . 405 . 64 LYS N N 120.8 0.4 . 406 . 65 ILE H H 8.7 0.02 . 407 . 65 ILE HA H 4.85 0.02 . 408 . 65 ILE HB H 1.70 0.02 . 409 . 65 ILE HG12 H 0.87 0.02 . 410 . 65 ILE HG13 H 0.82 0.02 . 411 . 65 ILE HG2 H 0.40 0.02 . 412 . 65 ILE HD1 H 0.35 0.02 . 413 . 65 ILE N N 123.8 0.4 . 414 . 66 ILE H H 8.76 0.02 . 415 . 66 ILE HA H 4.74 0.02 . 416 . 66 ILE HB H 1.70 0.02 . 417 . 66 ILE HG12 H 1.28 0.02 . 418 . 66 ILE HG13 H 1.02 0.02 . 419 . 66 ILE HG2 H 0.68 0.02 . 420 . 66 ILE HD1 H 0.89 0.02 . 421 . 66 ILE N N 125.9 0.4 . 422 . 67 PRO HA H 4.5 0.02 . 423 . 67 PRO HB2 H 2.24 0.02 . 424 . 67 PRO HB3 H 2.17 0.02 . 425 . 67 PRO HG2 H 1.98 0.02 . 426 . 67 PRO HG3 H 1.86 0.02 . 427 . 67 PRO HD2 H 3.77 0.02 . 428 . 67 PRO HD3 H 3.52 0.02 . 429 . 68 GLU H H 8.25 0.02 . 430 . 68 GLU HA H 4.19 0.02 . 431 . 68 GLU HB2 H 1.78 0.02 . 432 . 68 GLU HB3 H 1.72 0.02 . 433 . 68 GLU HG2 H 2.22 0.02 . 434 . 68 GLU HG3 H 2.04 0.02 . 435 . 68 GLU N N 123.2 0.4 . 436 . 69 LYS H H 8.34 0.02 . 437 . 69 LYS HA H 4.22 0.02 . 438 . 69 LYS HB2 H 1.78 0.02 . 439 . 69 LYS HB3 H 1.66 0.02 . 440 . 69 LYS N N 121.7 0.4 . 441 . 70 GLU H H 8.37 0.02 . 442 . 70 GLU HA H 4.15 0.02 . 443 . 70 GLU HB2 H 1.99 0.02 . 444 . 70 GLU HB3 H 1.81 0.02 . 445 . 70 GLU N N 122.9 0.4 . 446 . 71 ALA H H 7.85 0.02 . 447 . 71 ALA HA H 3.99 0.02 . 448 . 71 ALA HB H 1.2 0.02 . 449 . 71 ALA N N 130.6 0.4 . stop_ save_