data_6291 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of hypothetical membrane protein ta0354_69_121 ; _BMRB_accession_number 6291 _BMRB_flat_file_name bmr6291.str _Entry_type original _Submission_date 2004-08-19 _Accession_date 2004-08-19 _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 Wu Bin . . 2 Yee Adelina . . 3 Huang Yuanpeng H. . 4 Ramelot Theresa . . 5 Lemak Alexander . . 6 Kennedy Michael . . 7 Arrowsmith Cheryl H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 284 "13C chemical shifts" 205 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-26 original author . stop_ _Original_release_date 2005-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of hypothetical membrane protein ta0354 from Thermoplasma acidophilum ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bin . . 2 Yee Adelina . . 3 Huang Yuanpeng H. . 4 Ramelot Theresa . . 5 Lemak Alexander . . 6 Kennedy Michael . . 7 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation . _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 2005 _Details . loop_ _Keyword 'hypothetical membrane protein ta0354_69_121' stop_ save_ ################################## # Molecular system description # ################################## save_system_ta0354 _Saveframe_category molecular_system _Mol_system_name 'hypothetical membrane protein ta0354_69_121' _Abbreviation_common ta0354 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ta0354_69_121 $ta0354_69_121 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'hypothetical membrane protein' stop_ _Database_query_date . _Details ; Northeast Structural Genomics Consortium Target TAT38 / Ontario Center for Structural Proteomics Target ta0354_69_121. ; save_ ######################## # Monomeric polymers # ######################## save_ta0354_69_121 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hypothetical membrane protein ta0354' _Abbreviation_common ta0354_69_121 _Molecular_mass 6193 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; RNLSDRAKFESMINSPSKSV FVRNLNELEALAVRLGKSYR IQLDQAKEKWKVK ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ASN 3 LEU 4 SER 5 ASP 6 ARG 7 ALA 8 LYS 9 PHE 10 GLU 11 SER 12 MET 13 ILE 14 ASN 15 SER 16 PRO 17 SER 18 LYS 19 SER 20 VAL 21 PHE 22 VAL 23 ARG 24 ASN 25 LEU 26 ASN 27 GLU 28 LEU 29 GLU 30 ALA 31 LEU 32 ALA 33 VAL 34 ARG 35 LEU 36 GLY 37 LYS 38 SER 39 TYR 40 ARG 41 ILE 42 GLN 43 LEU 44 ASP 45 GLN 46 ALA 47 LYS 48 GLU 49 LYS 50 TRP 51 LYS 52 VAL 53 LYS 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 1X9B "Solution Nmr Structure Of Protein Ta0354 From Thermoplasma Acidophilum. Ontario Center For Structural Proteomics Target Ta0354_" 100.00 53 100.00 100.00 2.54e-28 EMBL CAC11498 "hypothetical membrane protein [Thermoplasma acidophilum]" 100.00 121 100.00 100.00 2.41e-28 REF NP_393833 "hypothetical protein Ta0354 [Thermoplasma acidophilum DSM 1728]" 100.00 121 100.00 100.00 2.41e-28 REF WP_010900782 "hypothetical protein [Thermoplasma acidophilum]" 100.00 121 100.00 100.00 2.41e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ta0354_69_121 'Thermoplasma acidophilum' 2303 Archaea . thermoplasma acidophilum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ta0354_69_121 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' plasmid PET15B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ta0354_69_121 1 mM '[U-13C; U-15N]' NaCl 450 mM . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.95 loop_ _Task 'spectral analysis' assignemt stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCAcoNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNcoCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCA _Sample_label . save_ save_CCTOCSY_NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCTOCSY_NH _Sample_label . save_ save_HCCTOCSY_NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCTOCSY_NH _Sample_label . save_ save_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_HCCHCOSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHCOSY _Sample_label . save_ save_HCCHTOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label . save_ save_15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label . save_ save_13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label . save_ save_13,13C_4d_CCNOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13,13C 4d CCNOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCTOCSY_NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCTOCSY_NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHCOSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13,13C 4d CCNOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 298 1 K 'ionic strength' 0.45 . M 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' HNCO CBCAcoNH HNCACB HNCA HNcoCA CCTOCSY_NH HCCTOCSY_NH HNHA '13C HSQC' HCCHCOSY HCCHTOCSY '15N NOESY' '13C NOESY' '13,13C 4d CCNOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ta0354_69_121 _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 . 5 ASP CA C 57.6 0.5 1 2 . 5 ASP HA H 4.40 0.05 1 3 . 5 ASP CB C 40.2 0.5 1 4 . 5 ASP HB2 H 2.70 0.05 2 5 . 5 ASP HB3 H 2.41 0.05 2 6 . 5 ASP C C 178.0 0.5 1 7 . 6 ARG N N 119.5 0.5 1 8 . 6 ARG H H 8.26 0.05 1 9 . 6 ARG CA C 60.1 0.5 1 10 . 6 ARG HA H 3.77 0.05 1 11 . 6 ARG CB C 30.1 0.5 1 12 . 6 ARG HB2 H 1.81 0.05 1 13 . 6 ARG HB3 H 1.81 0.05 1 14 . 6 ARG CG C 27.9 0.5 1 15 . 6 ARG HG2 H 1.74 0.05 2 16 . 6 ARG HG3 H 1.57 0.05 2 17 . 6 ARG CD C 43.8 0.5 1 18 . 6 ARG HD2 H 3.23 0.05 2 19 . 6 ARG HD3 H 3.18 0.05 2 20 . 6 ARG C C 177.8 0.5 1 21 . 7 ALA N N 121.9 0.5 1 22 . 7 ALA H H 7.93 0.05 1 23 . 7 ALA CA C 54.9 0.5 1 24 . 7 ALA HA H 4.25 0.05 1 25 . 7 ALA HB H 1.54 0.05 1 26 . 7 ALA CB C 18.6 0.5 1 27 . 7 ALA C C 181.0 0.5 1 28 . 8 LYS N N 120.9 0.5 1 29 . 8 LYS H H 8.51 0.05 1 30 . 8 LYS CA C 59.7 0.5 1 31 . 8 LYS HA H 3.97 0.05 1 32 . 8 LYS CB C 32.8 0.5 1 33 . 8 LYS HB2 H 1.98 0.05 2 34 . 8 LYS HB3 H 1.87 0.05 2 35 . 8 LYS CG C 25.8 0.5 1 36 . 8 LYS HG2 H 1.52 0.05 2 37 . 8 LYS HG3 H 1.39 0.05 2 38 . 8 LYS CD C 29.7 0.5 1 39 . 8 LYS HD2 H 1.71 0.05 1 40 . 8 LYS HD3 H 1.71 0.05 1 41 . 8 LYS CE C 42.2 0.5 1 42 . 8 LYS HE2 H 2.95 0.05 1 43 . 8 LYS HE3 H 2.95 0.05 1 44 . 8 LYS C C 178.6 0.5 1 45 . 9 PHE N N 120.4 0.5 1 46 . 9 PHE H H 8.55 0.05 1 47 . 9 PHE CA C 62.4 0.5 1 48 . 9 PHE HA H 3.77 0.05 1 49 . 9 PHE CB C 39.8 0.5 1 50 . 9 PHE HB2 H 3.36 0.05 2 51 . 9 PHE HB3 H 2.96 0.05 2 52 . 9 PHE HD1 H 7.26 0.05 1 53 . 9 PHE HD2 H 7.26 0.05 1 54 . 9 PHE HE1 H 7.47 0.05 1 55 . 9 PHE HE2 H 7.47 0.05 1 56 . 9 PHE CD1 C 132.6 0.5 1 57 . 9 PHE CE1 C 131.2 0.5 1 58 . 9 PHE C C 176.8 0.5 1 59 . 10 GLU N N 117.7 0.5 1 60 . 10 GLU H H 8.61 0.05 1 61 . 10 GLU CA C 59.4 0.5 1 62 . 10 GLU HA H 4.07 0.05 1 63 . 10 GLU CB C 29.8 0.5 1 64 . 10 GLU HB2 H 2.28 0.05 2 65 . 10 GLU HB3 H 2.17 0.05 2 66 . 10 GLU CG C 37.0 0.5 1 67 . 10 GLU HG2 H 2.70 0.05 2 68 . 10 GLU HG3 H 2.51 0.05 2 69 . 10 GLU C C 178.7 0.5 1 70 . 11 SER N N 112.6 0.5 1 71 . 11 SER H H 7.93 0.05 1 72 . 11 SER CA C 61.0 0.5 1 73 . 11 SER HA H 4.35 0.05 1 74 . 11 SER CB C 63.2 0.5 1 75 . 11 SER HB2 H 4.03 0.05 1 76 . 11 SER HB3 H 4.03 0.05 1 77 . 11 SER C C 176.7 0.5 1 78 . 12 MET N N 118.7 0.5 1 79 . 12 MET H H 7.95 0.05 1 80 . 12 MET CA C 58.5 0.5 1 81 . 12 MET HA H 4.19 0.05 1 82 . 12 MET CB C 35.4 0.5 1 83 . 12 MET HB2 H 2.04 0.05 2 84 . 12 MET HB3 H 1.65 0.05 2 85 . 12 MET CG C 33.3 0.5 1 86 . 12 MET HG2 H 2.80 0.05 2 87 . 12 MET HG3 H 2.19 0.05 2 88 . 12 MET HE H 1.87 0.05 1 89 . 12 MET CE C 17.5 0.5 1 90 . 12 MET C C 178.9 0.5 1 91 . 13 ILE N N 121.1 0.5 1 92 . 13 ILE H H 8.74 0.05 1 93 . 13 ILE CA C 61.9 0.5 1 94 . 13 ILE HA H 4.11 0.05 1 95 . 13 ILE CB C 36.8 0.5 1 96 . 13 ILE HB H 1.37 0.05 1 97 . 13 ILE HG2 H 0.97 0.05 1 98 . 13 ILE CG2 C 18.5 0.5 1 99 . 13 ILE CG1 C 29.3 0.5 1 100 . 13 ILE HG12 H 1.40 0.05 1 101 . 13 ILE HG13 H 1.40 0.05 1 102 . 13 ILE HD1 H 0.90 0.05 1 103 . 13 ILE CD1 C 14.5 0.5 1 104 . 13 ILE C C 176.0 0.5 1 105 . 14 ASN N N 120.2 0.5 1 106 . 14 ASN H H 7.29 0.05 1 107 . 14 ASN CA C 52.8 0.5 1 108 . 14 ASN HA H 5.02 0.05 1 109 . 14 ASN CB C 38.2 0.5 1 110 . 14 ASN HB2 H 3.03 0.05 2 111 . 14 ASN HB3 H 2.78 0.05 2 112 . 14 ASN ND2 N 114.9 0.5 1 113 . 14 ASN HD21 H 7.76 0.05 2 114 . 14 ASN HD22 H 7.08 0.05 2 115 . 16 PRO CD C 51.4 0.5 1 116 . 16 PRO CA C 63.9 0.5 1 117 . 16 PRO HA H 4.73 0.05 1 118 . 16 PRO CB C 32.4 0.5 1 119 . 16 PRO HB2 H 2.36 0.05 2 120 . 16 PRO HB3 H 2.20 0.05 2 121 . 16 PRO CG C 27.0 0.5 1 122 . 16 PRO HG2 H 2.21 0.05 2 123 . 16 PRO HG3 H 1.99 0.05 2 124 . 16 PRO HD2 H 3.96 0.05 2 125 . 16 PRO HD3 H 3.75 0.05 2 126 . 16 PRO C C 175.5 0.5 1 127 . 17 SER N N 111.3 0.5 1 128 . 17 SER H H 7.11 0.05 1 129 . 17 SER CA C 55.8 0.5 1 130 . 17 SER HA H 4.62 0.05 1 131 . 17 SER CB C 65.7 0.5 1 132 . 17 SER HB2 H 4.02 0.05 2 133 . 17 SER HB3 H 3.81 0.05 2 134 . 17 SER C C 172.8 0.5 1 135 . 18 LYS N N 125.2 0.5 1 136 . 18 LYS H H 8.48 0.05 1 137 . 18 LYS CA C 59.1 0.5 1 138 . 18 LYS HA H 4.14 0.05 1 139 . 18 LYS C C 177.5 0.5 1 140 . 19 SER N N 111.5 0.5 1 141 . 19 SER H H 8.22 0.05 1 142 . 19 SER CA C 61.2 0.5 1 143 . 19 SER HA H 4.00 0.05 1 144 . 19 SER CB C 62.1 0.5 1 145 . 19 SER HB2 H 3.82 0.05 1 146 . 19 SER HB3 H 3.82 0.05 1 147 . 19 SER C C 177.2 0.5 1 148 . 20 VAL N N 122.7 0.5 1 149 . 20 VAL H H 7.11 0.05 1 150 . 20 VAL CA C 66.1 0.5 1 151 . 20 VAL HA H 3.51 0.05 1 152 . 20 VAL CB C 32.3 0.5 1 153 . 20 VAL HB H 1.83 0.05 1 154 . 20 VAL HG1 H 0.95 0.05 2 155 . 20 VAL HG2 H 1.01 0.05 2 156 . 20 VAL CG1 C 23.4 0.5 1 157 . 20 VAL CG2 C 21.8 0.5 1 158 . 20 VAL C C 176.6 0.5 1 159 . 21 PHE N N 121.2 0.5 1 160 . 21 PHE H H 7.63 0.05 1 161 . 21 PHE CA C 62.5 0.5 1 162 . 21 PHE HA H 3.98 0.05 1 163 . 21 PHE CB C 39.1 0.5 1 164 . 21 PHE HB2 H 2.58 0.05 2 165 . 21 PHE HB3 H 2.53 0.05 2 166 . 21 PHE HD1 H 7.03 0.05 1 167 . 21 PHE HD2 H 7.03 0.05 1 168 . 21 PHE HE1 H 7.19 0.05 1 169 . 21 PHE HE2 H 7.19 0.05 1 170 . 21 PHE CD1 C 132.0 0.5 1 171 . 21 PHE CE1 C 130.6 0.5 1 172 . 21 PHE CZ C 128.8 0.5 1 173 . 21 PHE HZ H 7.11 0.05 1 174 . 21 PHE C C 177.0 0.5 1 175 . 22 VAL N N 114.7 0.5 1 176 . 22 VAL H H 8.63 0.05 1 177 . 22 VAL CA C 66.4 0.5 1 178 . 22 VAL HA H 3.42 0.05 1 179 . 22 VAL CB C 31.6 0.5 1 180 . 22 VAL HB H 2.09 0.05 1 181 . 22 VAL HG1 H 1.12 0.05 2 182 . 22 VAL HG2 H 0.98 0.05 2 183 . 22 VAL CG1 C 23.5 0.5 1 184 . 22 VAL CG2 C 21.5 0.5 1 185 . 22 VAL C C 179.4 0.5 1 186 . 23 ARG N N 120.8 0.5 1 187 . 23 ARG H H 7.59 0.05 1 188 . 23 ARG CA C 59.1 0.5 1 189 . 23 ARG HA H 4.09 0.05 1 190 . 23 ARG CB C 30.0 0.5 1 191 . 23 ARG HB2 H 1.95 0.05 1 192 . 23 ARG HB3 H 1.95 0.05 1 193 . 23 ARG CG C 27.4 0.5 1 194 . 23 ARG HG2 H 1.75 0.05 2 195 . 23 ARG HG3 H 1.70 0.05 2 196 . 23 ARG CD C 43.8 0.5 1 197 . 23 ARG HD2 H 3.18 0.05 1 198 . 23 ARG HD3 H 3.18 0.05 1 199 . 23 ARG C C 177.8 0.5 1 200 . 24 ASN N N 116.0 0.5 1 201 . 24 ASN H H 7.53 0.05 1 202 . 24 ASN CA C 53.4 0.5 1 203 . 24 ASN HA H 4.88 0.05 1 204 . 24 ASN CB C 39.8 0.5 1 205 . 24 ASN HB2 H 3.11 0.05 2 206 . 24 ASN HB3 H 2.54 0.05 2 207 . 24 ASN ND2 N 113.1 0.5 1 208 . 24 ASN HD21 H 7.07 0.05 1 209 . 24 ASN HD22 H 7.07 0.05 1 210 . 24 ASN C C 175.9 0.5 1 211 . 25 LEU N N 123.1 0.5 1 212 . 25 LEU H H 7.40 0.05 1 213 . 25 LEU CA C 58.9 0.5 1 214 . 25 LEU HA H 3.67 0.05 1 215 . 25 LEU CB C 41.9 0.5 1 216 . 25 LEU HB2 H 1.66 0.05 2 217 . 25 LEU HB3 H 1.52 0.05 2 218 . 25 LEU CG C 27.0 0.5 1 219 . 25 LEU HG H 1.53 0.05 1 220 . 25 LEU HD1 H 0.82 0.05 2 221 . 25 LEU HD2 H 0.85 0.05 2 222 . 25 LEU CD1 C 25.9 0.5 1 223 . 25 LEU CD2 C 24.6 0.5 1 224 . 25 LEU C C 177.4 0.5 1 225 . 26 ASN N N 116.5 0.5 1 226 . 26 ASN H H 8.65 0.05 1 227 . 26 ASN CA C 56.9 0.5 1 228 . 26 ASN HA H 4.38 0.05 1 229 . 26 ASN CB C 37.8 0.5 1 230 . 26 ASN HB2 H 2.84 0.05 2 231 . 26 ASN HB3 H 2.76 0.05 2 232 . 26 ASN C C 178.4 0.5 1 233 . 27 GLU N N 121.7 0.5 1 234 . 27 GLU H H 8.11 0.05 1 235 . 27 GLU CA C 59.1 0.5 1 236 . 27 GLU HA H 4.15 0.05 1 237 . 27 GLU CB C 29.7 0.5 1 238 . 27 GLU HB2 H 2.02 0.05 2 239 . 27 GLU HB3 H 1.94 0.05 2 240 . 27 GLU CG C 36.5 0.5 1 241 . 27 GLU HG2 H 2.32 0.05 2 242 . 27 GLU HG3 H 2.21 0.05 2 243 . 27 GLU C C 179.0 0.5 1 244 . 28 LEU N N 120.2 0.5 1 245 . 28 LEU H H 8.50 0.05 1 246 . 28 LEU CA C 58.7 0.5 1 247 . 28 LEU HA H 3.99 0.05 1 248 . 28 LEU CB C 42.8 0.5 1 249 . 28 LEU HB2 H 2.07 0.05 2 250 . 28 LEU HB3 H 1.38 0.05 2 251 . 28 LEU CG C 27.0 0.5 1 252 . 28 LEU HG H 1.50 0.05 1 253 . 28 LEU HD1 H 0.52 0.05 2 254 . 28 LEU HD2 H 0.42 0.05 2 255 . 28 LEU CD1 C 25.8 0.5 1 256 . 28 LEU CD2 C 25.6 0.5 1 257 . 28 LEU C C 178.8 0.5 1 258 . 29 GLU N N 118.2 0.5 1 259 . 29 GLU H H 8.79 0.05 1 260 . 29 GLU CA C 59.3 0.5 1 261 . 29 GLU HA H 3.93 0.05 1 262 . 29 GLU CB C 29.4 0.5 1 263 . 29 GLU HB2 H 2.13 0.05 2 264 . 29 GLU HB3 H 2.07 0.05 2 265 . 29 GLU CG C 36.0 0.5 1 266 . 29 GLU HG2 H 2.41 0.05 1 267 . 29 GLU HG3 H 2.41 0.05 1 268 . 29 GLU C C 179.1 0.5 1 269 . 30 ALA N N 121.0 0.5 1 270 . 30 ALA H H 7.38 0.05 1 271 . 30 ALA CA C 54.9 0.5 1 272 . 30 ALA HA H 4.15 0.05 1 273 . 30 ALA HB H 1.53 0.05 1 274 . 30 ALA CB C 18.0 0.5 1 275 . 30 ALA C C 181.0 0.5 1 276 . 31 LEU N N 119.0 0.5 1 277 . 31 LEU H H 8.57 0.05 1 278 . 31 LEU CA C 57.7 0.5 1 279 . 31 LEU HA H 3.93 0.05 1 280 . 31 LEU CB C 43.5 0.5 1 281 . 31 LEU HB2 H 2.30 0.05 2 282 . 31 LEU HB3 H 1.42 0.05 2 283 . 31 LEU CG C 27.4 0.5 1 284 . 31 LEU HG H 1.92 0.05 1 285 . 31 LEU HD1 H 0.94 0.05 1 286 . 31 LEU HD2 H 0.94 0.05 1 287 . 31 LEU CD1 C 26.4 0.5 1 288 . 31 LEU CD2 C 23.8 0.5 1 289 . 31 LEU C C 178.5 0.5 1 290 . 32 ALA N N 120.8 0.5 1 291 . 32 ALA H H 8.87 0.05 1 292 . 32 ALA CA C 55.8 0.5 1 293 . 32 ALA HA H 3.72 0.05 1 294 . 32 ALA HB H 1.52 0.05 1 295 . 32 ALA CB C 17.9 0.5 1 296 . 32 ALA C C 179.5 0.5 1 297 . 33 VAL N N 115.0 0.5 1 298 . 33 VAL H H 7.48 0.05 1 299 . 33 VAL CA C 65.9 0.5 1 300 . 33 VAL HA H 3.64 0.05 1 301 . 33 VAL CB C 31.9 0.5 1 302 . 33 VAL HB H 2.19 0.05 1 303 . 33 VAL HG1 H 1.14 0.05 2 304 . 33 VAL HG2 H 0.97 0.05 2 305 . 33 VAL CG1 C 22.9 0.5 1 306 . 33 VAL CG2 C 21.3 0.5 1 307 . 33 VAL C C 178.1 0.5 1 308 . 34 ARG N N 117.9 0.5 1 309 . 34 ARG H H 7.21 0.05 1 310 . 34 ARG CA C 58.7 0.5 1 311 . 34 ARG HA H 4.15 0.05 1 312 . 34 ARG CB C 31.2 0.5 1 313 . 34 ARG HB2 H 1.91 0.05 2 314 . 34 ARG HB3 H 1.85 0.05 2 315 . 34 ARG CG C 28.1 0.5 1 316 . 34 ARG HG2 H 1.76 0.05 2 317 . 34 ARG HG3 H 1.60 0.05 2 318 . 34 ARG CD C 44.1 0.5 1 319 . 34 ARG HD2 H 3.22 0.05 2 320 . 34 ARG HD3 H 3.14 0.05 2 321 . 34 ARG C C 178.2 0.5 1 322 . 35 LEU N N 119.1 0.5 1 323 . 35 LEU H H 8.26 0.05 1 324 . 35 LEU CA C 56.4 0.5 1 325 . 35 LEU HA H 4.04 0.05 1 326 . 35 LEU CB C 42.4 0.5 1 327 . 35 LEU HB2 H 0.97 0.05 2 328 . 35 LEU HB3 H 0.47 0.05 2 329 . 35 LEU CG C 26.2 0.5 1 330 . 35 LEU HG H 1.38 0.05 1 331 . 35 LEU HD1 H -0.08 0.05 2 332 . 35 LEU HD2 H 0.47 0.05 2 333 . 35 LEU CD1 C 26.0 0.5 1 334 . 35 LEU CD2 C 22.6 0.5 1 335 . 35 LEU C C 178.1 0.5 1 336 . 36 GLY N N 105.2 0.5 1 337 . 36 GLY H H 7.78 0.05 1 338 . 36 GLY CA C 44.8 0.5 1 339 . 36 GLY HA3 H 4.84 0.05 2 340 . 36 GLY HA2 H 3.94 0.05 2 341 . 37 LYS C C 179.4 0.5 1 342 . 38 SER N N 114.2 0.5 1 343 . 38 SER H H 7.47 0.05 1 344 . 38 SER CA C 61.8 0.5 1 345 . 38 SER HA H 4.07 0.05 1 346 . 38 SER CB C 61.8 0.5 1 347 . 38 SER HB2 H 3.71 0.05 1 348 . 38 SER HB3 H 3.71 0.05 1 349 . 38 SER C C 176.7 0.5 1 350 . 39 TYR N N 122.0 0.5 1 351 . 39 TYR H H 7.46 0.05 1 352 . 39 TYR CA C 61.4 0.5 1 353 . 39 TYR HA H 3.94 0.05 1 354 . 39 TYR CB C 37.2 0.5 1 355 . 39 TYR HB2 H 2.93 0.05 2 356 . 39 TYR HB3 H 2.10 0.05 2 357 . 39 TYR HD1 H 6.23 0.05 1 358 . 39 TYR HD2 H 6.23 0.05 1 359 . 39 TYR HE1 H 6.71 0.05 1 360 . 39 TYR HE2 H 6.71 0.05 1 361 . 39 TYR CD1 C 134.1 0.5 1 362 . 39 TYR CE1 C 117.6 0.5 1 363 . 39 TYR C C 177.4 0.5 1 364 . 40 ARG N N 121.6 0.5 1 365 . 40 ARG H H 7.85 0.05 1 366 . 40 ARG CA C 59.8 0.5 1 367 . 40 ARG HA H 4.02 0.05 1 368 . 40 ARG CB C 29.7 0.5 1 369 . 40 ARG HB2 H 2.19 0.05 2 370 . 40 ARG HB3 H 2.01 0.05 2 371 . 40 ARG CG C 27.1 0.5 1 372 . 40 ARG HG2 H 1.76 0.05 2 373 . 40 ARG HG3 H 1.71 0.05 2 374 . 40 ARG CD C 43.6 0.5 1 375 . 40 ARG HD2 H 3.25 0.05 1 376 . 40 ARG HD3 H 3.25 0.05 1 377 . 40 ARG C C 178.4 0.5 1 378 . 41 ILE N N 119.3 0.5 1 379 . 41 ILE H H 8.16 0.05 1 380 . 41 ILE CA C 65.0 0.5 1 381 . 41 ILE HA H 3.93 0.05 1 382 . 41 ILE CB C 38.1 0.5 1 383 . 41 ILE HB H 1.88 0.05 1 384 . 41 ILE HG2 H 0.94 0.05 1 385 . 41 ILE CG2 C 17.1 0.5 1 386 . 41 ILE CG1 C 29.2 0.5 1 387 . 41 ILE HG12 H 1.74 0.05 2 388 . 41 ILE HG13 H 1.23 0.05 2 389 . 41 ILE HD1 H 0.87 0.05 1 390 . 41 ILE CD1 C 13.6 0.5 1 391 . 41 ILE C C 178.7 0.5 1 392 . 42 GLN N N 118.8 0.5 1 393 . 42 GLN H H 7.59 0.05 1 394 . 42 GLN CA C 59.6 0.5 1 395 . 42 GLN HA H 4.16 0.05 1 396 . 42 GLN CB C 29.7 0.5 1 397 . 42 GLN HB2 H 2.43 0.05 2 398 . 42 GLN HB3 H 2.33 0.05 2 399 . 42 GLN CG C 34.6 0.5 1 400 . 42 GLN HG2 H 2.64 0.05 2 401 . 42 GLN HG3 H 2.40 0.05 2 402 . 42 GLN NE2 N 110.2 0.5 1 403 . 42 GLN HE21 H 7.01 0.05 2 404 . 42 GLN HE22 H 6.57 0.05 2 405 . 42 GLN C C 179.7 0.5 1 406 . 43 LEU N N 121.9 0.5 1 407 . 43 LEU H H 8.65 0.05 1 408 . 43 LEU CA C 58.0 0.5 1 409 . 43 LEU HA H 4.51 0.05 1 410 . 43 LEU CB C 41.8 0.5 1 411 . 43 LEU HB2 H 2.46 0.05 2 412 . 43 LEU HB3 H 1.66 0.05 2 413 . 43 LEU CG C 27.8 0.5 1 414 . 43 LEU HG H 1.79 0.05 1 415 . 43 LEU HD1 H 1.02 0.05 2 416 . 43 LEU HD2 H 1.18 0.05 2 417 . 43 LEU CD1 C 27.0 0.5 1 418 . 43 LEU CD2 C 25.1 0.5 1 419 . 43 LEU C C 178.0 0.5 1 420 . 44 ASP N N 122.1 0.5 1 421 . 44 ASP H H 8.78 0.05 1 422 . 44 ASP CA C 58.1 0.5 1 423 . 44 ASP HA H 4.51 0.05 1 424 . 44 ASP CB C 40.0 0.5 1 425 . 44 ASP HB2 H 3.00 0.05 2 426 . 44 ASP HB3 H 2.76 0.05 2 427 . 44 ASP C C 179.8 0.5 1 428 . 45 GLN N N 118.8 0.5 1 429 . 45 GLN H H 8.28 0.05 1 430 . 45 GLN CA C 58.8 0.5 1 431 . 45 GLN HA H 4.14 0.05 1 432 . 45 GLN CB C 28.3 0.5 1 433 . 45 GLN HB2 H 2.31 0.05 2 434 . 45 GLN HB3 H 2.08 0.05 2 435 . 45 GLN CG C 34.4 0.5 1 436 . 45 GLN HG2 H 2.66 0.05 2 437 . 45 GLN HG3 H 2.44 0.05 2 438 . 45 GLN C C 179.0 0.5 1 439 . 46 ALA N N 125.3 0.5 1 440 . 46 ALA H H 8.18 0.05 1 441 . 46 ALA CA C 55.1 0.5 1 442 . 46 ALA HA H 4.15 0.05 1 443 . 46 ALA HB H 1.70 0.05 1 444 . 46 ALA CB C 19.1 0.5 1 445 . 46 ALA C C 178.9 0.5 1 446 . 47 LYS N N 117.5 0.5 1 447 . 47 LYS H H 8.85 0.05 1 448 . 47 LYS CA C 60.8 0.5 1 449 . 47 LYS HA H 4.07 0.05 1 450 . 47 LYS CB C 32.5 0.5 1 451 . 47 LYS HB2 H 2.18 0.05 2 452 . 47 LYS HB3 H 2.14 0.05 2 453 . 47 LYS CG C 27.4 0.5 1 454 . 47 LYS HG2 H 2.19 0.05 2 455 . 47 LYS HG3 H 1.52 0.05 2 456 . 47 LYS CD C 30.6 0.5 1 457 . 47 LYS HD2 H 1.91 0.05 1 458 . 47 LYS HD3 H 1.91 0.05 1 459 . 47 LYS CE C 42.4 0.5 1 460 . 47 LYS HE2 H 3.03 0.05 2 461 . 47 LYS HE3 H 2.85 0.05 2 462 . 47 LYS C C 179.1 0.5 1 463 . 48 GLU N N 118.2 0.5 1 464 . 48 GLU H H 7.75 0.05 1 465 . 48 GLU CA C 59.0 0.5 1 466 . 48 GLU HA H 4.15 0.05 1 467 . 48 GLU CB C 29.5 0.5 1 468 . 48 GLU HB2 H 2.15 0.05 1 469 . 48 GLU HB3 H 2.15 0.05 1 470 . 48 GLU CG C 36.3 0.5 1 471 . 48 GLU HG2 H 2.38 0.05 2 472 . 48 GLU HG3 H 2.29 0.05 2 473 . 48 GLU C C 179.5 0.5 1 474 . 49 LYS N N 122.6 0.5 1 475 . 49 LYS H H 7.92 0.05 1 476 . 49 LYS CA C 59.4 0.5 1 477 . 49 LYS HA H 3.80 0.05 1 478 . 49 LYS CB C 31.6 0.5 1 479 . 49 LYS HB2 H 1.66 0.05 2 480 . 49 LYS HB3 H 1.59 0.05 2 481 . 49 LYS CG C 24.1 0.5 1 482 . 49 LYS HG2 H 0.99 0.05 2 483 . 49 LYS HG3 H 0.32 0.05 2 484 . 49 LYS CD C 29.3 0.5 1 485 . 49 LYS HD2 H 1.11 0.05 2 486 . 49 LYS HD3 H 0.92 0.05 2 487 . 49 LYS CE C 41.7 0.5 1 488 . 49 LYS HE2 H 2.19 0.05 2 489 . 49 LYS HE3 H 2.08 0.05 2 490 . 49 LYS C C 178.7 0.5 1 491 . 50 TRP N N 115.8 0.5 1 492 . 50 TRP H H 7.65 0.05 1 493 . 50 TRP CA C 56.7 0.5 1 494 . 50 TRP HA H 4.83 0.05 1 495 . 50 TRP CB C 30.9 0.5 1 496 . 50 TRP HB2 H 3.41 0.05 2 497 . 50 TRP HB3 H 2.69 0.05 2 498 . 50 TRP CD1 C 129.0 0.5 1 499 . 50 TRP CE3 C 120.1 0.5 1 500 . 50 TRP NE1 N 128.2 0.5 1 501 . 50 TRP HD1 H 5.41 0.05 1 502 . 50 TRP HE3 H 7.62 0.05 1 503 . 50 TRP CZ3 C 121.8 0.5 1 504 . 50 TRP CZ2 C 114.1 0.5 1 505 . 50 TRP HE1 H 9.99 0.05 1 506 . 50 TRP HZ3 H 7.16 0.05 1 507 . 50 TRP CH2 C 123.5 0.5 1 508 . 50 TRP HZ2 H 7.33 0.05 1 509 . 50 TRP HH2 H 7.01 0.05 1 510 . 50 TRP C C 174.7 0.5 1 511 . 51 LYS N N 117.4 0.5 1 512 . 51 LYS H H 7.90 0.05 1 513 . 51 LYS CA C 56.9 0.5 1 514 . 51 LYS HA H 4.06 0.05 1 515 . 51 LYS CB C 29.5 0.5 1 516 . 51 LYS HB2 H 2.17 0.05 2 517 . 51 LYS HB3 H 1.93 0.05 2 518 . 51 LYS CG C 25.1 0.5 1 519 . 51 LYS HG2 H 1.46 0.05 1 520 . 51 LYS HG3 H 1.46 0.05 1 521 . 51 LYS CD C 29.3 0.5 1 522 . 51 LYS HD2 H 1.81 0.05 2 523 . 51 LYS HD3 H 1.73 0.05 2 524 . 51 LYS CE C 42.5 0.5 1 525 . 51 LYS HE2 H 3.06 0.05 1 526 . 51 LYS HE3 H 3.06 0.05 1 527 . 51 LYS C C 176.7 0.5 1 528 . 52 VAL N N 116.6 0.5 1 529 . 52 VAL H H 8.19 0.05 1 530 . 52 VAL CA C 62.1 0.5 1 531 . 52 VAL HA H 4.30 0.05 1 532 . 52 VAL CB C 32.8 0.5 1 533 . 52 VAL HB H 2.25 0.05 1 534 . 52 VAL HG1 H 1.07 0.05 2 535 . 52 VAL HG2 H 1.15 0.05 2 536 . 52 VAL CG1 C 21.8 0.5 1 537 . 52 VAL CG2 C 21.6 0.5 1 stop_ save_