data_5797 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the hypothetical protein TA1414 from Thermoplasma acidophilum ; _BMRB_accession_number 5797 _BMRB_flat_file_name bmr5797.str _Entry_type original _Submission_date 2003-05-14 _Accession_date 2003-05-14 _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 Monleon Daniel . . 2 Yee Adelinda . . 3 Arrowsmith Cheryl . . 4 Celda Bernardo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 372 "13C chemical shifts" 221 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-02-11 original author . stop_ _Original_release_date 2004-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Solution structure of the hypothetical protein TA1414 from Thermoplasma acidophilum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monleon Daniel . . 2 Yee Adelinda . . 3 Liu Chen-Song . . 4 Arrowsmith Cheryl . . 5 Celda Bernardo . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 28 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 81 _Page_last 84 _Year 2004 _Details . loop_ _Keyword 'structural proteomics' stop_ save_ ################################## # Molecular system description # ################################## save_system_ta1414 _Saveframe_category molecular_system _Mol_system_name 'Hypothetical protein ta1414' _Abbreviation_common ta1414 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hypothetical protein ta1414' $ta1414 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ta1414 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ta1414 _Abbreviation_common ta1414 _Molecular_mass 10845 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MDVKPDRVIDARGSYCPGPL MELIKAYKQAKVGEVISVYS TDAGTKKDAPAWIQKSGQEL VGVFDRNGYYEIVMKKVK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ASP 23 VAL 24 LYS 25 PRO 26 ASP 27 ARG 28 VAL 29 ILE 30 ASP 31 ALA 32 ARG 33 GLY 34 SER 35 TYR 36 CYS 37 PRO 38 GLY 39 PRO 40 LEU 41 MET 42 GLU 43 LEU 44 ILE 45 LYS 46 ALA 47 TYR 48 LYS 49 GLN 50 ALA 51 LYS 52 VAL 53 GLY 54 GLU 55 VAL 56 ILE 57 SER 58 VAL 59 TYR 60 SER 61 THR 62 ASP 63 ALA 64 GLY 65 THR 66 LYS 67 LYS 68 ASP 69 ALA 70 PRO 71 ALA 72 TRP 73 ILE 74 GLN 75 LYS 76 SER 77 GLY 78 GLN 79 GLU 80 LEU 81 VAL 82 GLY 83 VAL 84 PHE 85 ASP 86 ARG 87 ASN 88 GLY 89 TYR 90 TYR 91 GLU 92 ILE 93 VAL 94 MET 95 LYS 96 LYS 97 VAL 98 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 1PAV "Solution Nmr Structure Of Hypothetical Protein Ta1414 Of Thermoplasma Acidophilum" 78.57 78 100.00 100.00 4.24e-48 DBJ BAB60413 "hypothetical protein [Thermoplasma volcanium GSS1]" 79.59 78 97.44 98.72 5.33e-48 DBJ BAB60602 "hypothetical protein [Thermoplasma volcanium GSS1]" 79.59 78 97.44 98.72 5.33e-48 EMBL CAC12295 "conserved hypothetical protein [Thermoplasma acidophilum]" 79.59 78 100.00 100.00 5.37e-49 EMBL CAC12534 "conserved hypothetical protein [Thermoplasma acidophilum]" 79.59 78 100.00 100.00 5.37e-49 REF NP_111767 "transcription regulator [Thermoplasma volcanium GSS1]" 79.59 78 97.44 98.72 5.33e-48 REF NP_111952 "transcription regulator [Thermoplasma volcanium GSS1]" 79.59 78 97.44 98.72 5.33e-48 REF NP_394626 "hypothetical protein Ta1170 [Thermoplasma acidophilum DSM 1728]" 79.59 78 100.00 100.00 5.37e-49 REF NP_394868 "hypothetical protein Ta1414 [Thermoplasma acidophilum DSM 1728]" 79.59 78 100.00 100.00 5.37e-49 REF WP_010901577 "hypothetical protein [Thermoplasma acidophilum]" 79.59 78 100.00 100.00 5.37e-49 SP Q9HI35 "RecName: Full=UPF0033 protein Ta1170/Ta1414 [Thermoplasma acidophilum DSM 1728]" 79.59 78 100.00 100.00 5.37e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ta1414 '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 _Details $ta1414 'recombinant technology' 'E. coli' Escherichia coli 'BL21 DE3 gold magic' 'pet vector' 'modified pet15b' ; Commercial pet15b was modified to replace the thrombin cutting site to a TEV cutting site. ; 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ta1414 . mM 1 2 '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a 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 . . . 1.0 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_ta1414_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hypothetical protein ta1414' _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 . 21 MET C C 176.10 0.15 1 2 . 21 MET CA C 56.30 0.15 1 3 . 21 MET CB C 33.50 0.15 1 4 . 21 MET HA H 4.21 0.01 1 5 . 21 MET HB3 H 1.90 0.01 2 6 . 21 MET HB2 H 2.15 0.01 2 7 . 21 MET HG3 H 2.57 0.01 2 8 . 21 MET HG2 H 2.58 0.01 2 9 . 22 ASP H H 8.36 0.01 1 10 . 22 ASP N N 122.00 0.12 1 11 . 22 ASP C C 176.50 0.15 1 12 . 22 ASP CA C 55.40 0.15 1 13 . 22 ASP CB C 42.00 0.15 1 14 . 22 ASP HA H 4.44 0.01 1 15 . 22 ASP HB3 H 2.76 0.01 2 16 . 22 ASP HB2 H 2.49 0.01 2 17 . 23 VAL H H 7.77 0.01 1 18 . 23 VAL N N 119.80 0.12 1 19 . 23 VAL C C 177.20 0.15 1 20 . 23 VAL CA C 62.50 0.15 1 21 . 23 VAL CB C 33.70 0.15 1 22 . 23 VAL HA H 4.08 0.01 1 23 . 23 VAL HB H 1.93 0.01 1 24 . 23 VAL HG1 H 0.83 0.01 2 25 . 23 VAL HG2 H 0.95 0.01 2 26 . 24 LYS H H 9.15 0.01 1 27 . 24 LYS N N 122.20 0.12 1 28 . 24 LYS CA C 55.90 0.15 1 29 . 24 LYS CB C 34.50 0.15 1 30 . 24 LYS HA H 4.38 0.01 1 31 . 24 LYS HB3 H 1.68 0.01 2 32 . 24 LYS HB2 H 1.59 0.01 2 33 . 24 LYS HG2 H 1.47 0.01 2 34 . 24 LYS HD2 H 1.63 0.01 2 35 . 24 LYS HE2 H 2.99 0.01 2 36 . 25 PRO C C 177.10 0.15 1 37 . 25 PRO CA C 58.30 0.15 1 38 . 25 PRO CB C 43.70 0.15 1 39 . 25 PRO HD2 H 3.82 0.01 2 40 . 25 PRO HA H 4.78 0.01 1 41 . 25 PRO HB2 H 2.09 0.01 2 42 . 25 PRO HG2 H 2.15 0.01 2 43 . 26 ASP H H 7.69 0.01 1 44 . 26 ASP N N 117.20 0.12 1 45 . 26 ASP C C 176.00 0.15 1 46 . 26 ASP CA C 55.90 0.15 1 47 . 26 ASP CB C 36.90 0.15 1 48 . 26 ASP HA H 4.85 0.01 1 49 . 26 ASP HB3 H 2.90 0.01 2 50 . 26 ASP HB2 H 2.79 0.01 2 51 . 27 ARG H H 8.63 0.01 1 52 . 27 ARG N N 127.70 0.12 1 53 . 27 ARG C C 176.60 0.15 1 54 . 27 ARG CA C 57.00 0.15 1 55 . 27 ARG CB C 33.80 0.15 1 56 . 27 ARG HA H 4.50 0.01 1 57 . 27 ARG HB3 H 1.89 0.01 2 58 . 27 ARG HB2 H 2.04 0.01 2 59 . 27 ARG HG2 H 1.68 0.01 2 60 . 28 VAL H H 9.25 0.01 1 61 . 28 VAL N N 125.20 0.12 1 62 . 28 VAL C C 175.90 0.15 1 63 . 28 VAL CA C 62.30 0.15 1 64 . 28 VAL CB C 34.40 0.15 1 65 . 28 VAL HA H 4.37 0.01 1 66 . 28 VAL HB H 1.95 0.01 1 67 . 28 VAL HG1 H 0.87 0.01 2 68 . 28 VAL HG2 H 0.89 0.01 2 69 . 29 ILE H H 9.27 0.01 1 70 . 29 ILE N N 130.50 0.12 1 71 . 29 ILE C C 174.80 0.15 1 72 . 29 ILE CA C 59.70 0.15 1 73 . 29 ILE CB C 38.40 0.15 1 74 . 29 ILE HA H 4.71 0.01 1 75 . 29 ILE HB H 1.96 0.01 1 76 . 29 ILE HG2 H 0.88 0.01 1 77 . 29 ILE HG12 H 1.15 0.01 2 78 . 29 ILE HG13 H 1.10 0.01 2 79 . 29 ILE HD1 H 0.82 0.01 1 80 . 30 ASP H H 8.92 0.01 1 81 . 30 ASP N N 126.60 0.12 1 82 . 30 ASP C C 175.80 0.15 1 83 . 30 ASP CA C 54.00 0.15 1 84 . 30 ASP CB C 39.90 0.15 1 85 . 30 ASP HA H 5.18 0.01 1 86 . 30 ASP HB3 H 2.70 0.01 2 87 . 30 ASP HB2 H 2.81 0.01 2 88 . 31 ALA H H 7.84 0.01 1 89 . 31 ALA N N 130.20 0.12 1 90 . 31 ALA C C 179.20 0.15 1 91 . 31 ALA CA C 51.20 0.15 1 92 . 31 ALA CB C 18.10 0.15 1 93 . 31 ALA HA H 4.69 0.01 1 94 . 31 ALA HB H 1.40 0.01 1 95 . 32 ARG H H 7.66 0.01 1 96 . 32 ARG N N 119.70 0.12 1 97 . 32 ARG C C 177.30 0.15 1 98 . 32 ARG CA C 60.50 0.15 1 99 . 32 ARG CB C 31.10 0.15 1 100 . 32 ARG HA H 3.89 0.01 1 101 . 32 ARG HB3 H 1.89 0.01 2 102 . 32 ARG HB2 H 2.05 0.01 2 103 . 32 ARG HG3 H 1.82 0.01 2 104 . 32 ARG HG2 H 1.55 0.01 2 105 . 32 ARG HD3 H 3.51 0.01 2 106 . 32 ARG HD2 H 3.30 0.01 2 107 . 33 GLY H H 8.67 0.01 1 108 . 33 GLY N N 111.60 0.12 1 109 . 33 GLY C C 174.40 0.15 1 110 . 33 GLY CA C 46.60 0.15 1 111 . 33 GLY HA2 H 4.09 0.01 2 112 . 33 GLY HA3 H 3.88 0.01 2 113 . 34 SER H H 7.52 0.01 1 114 . 34 SER N N 113.60 0.12 1 115 . 34 SER C C 175.00 0.15 1 116 . 34 SER CA C 57.80 0.15 1 117 . 34 SER CB C 66.40 0.15 1 118 . 34 SER HA H 4.88 0.01 1 119 . 34 SER HB3 H 4.00 0.01 2 120 . 34 SER HB2 H 3.85 0.01 2 121 . 35 TYR H H 8.62 0.01 1 122 . 35 TYR N N 123.10 0.12 1 123 . 35 TYR C C 176.30 0.15 1 124 . 35 TYR CA C 57.90 0.15 1 125 . 35 TYR CB C 40.50 0.15 1 126 . 35 TYR HA H 4.57 0.01 1 127 . 35 TYR HB3 H 3.10 0.01 2 128 . 35 TYR HB2 H 3.02 0.01 2 129 . 35 TYR HE2 H 6.85 0.01 1 130 . 35 TYR HD2 H 7.08 0.01 1 131 . 36 CYS H H 8.20 0.01 1 132 . 36 CYS N N 121.90 0.12 1 133 . 36 CYS CA C 57.00 0.15 1 134 . 36 CYS CB C 29.70 0.15 1 135 . 36 CYS HA H 4.29 0.01 1 136 . 36 CYS HB3 H 3.02 0.01 2 137 . 36 CYS HB2 H 3.20 0.01 2 138 . 37 PRO C C 174.90 0.15 1 139 . 37 PRO CA C 54.20 0.15 1 140 . 37 PRO CB C 37.00 0.15 1 141 . 37 PRO HD2 H 3.75 0.01 2 142 . 37 PRO HA H 4.44 0.01 1 143 . 37 PRO HB3 H 2.11 0.01 2 144 . 37 PRO HB2 H 2.47 0.01 2 145 . 37 PRO HG2 H 2.09 0.01 2 146 . 38 GLY H H 7.79 0.01 1 147 . 38 GLY N N 108.50 0.12 1 148 . 38 GLY CA C 45.40 0.15 1 149 . 38 GLY HA2 H 3.82 0.01 2 150 . 38 GLY HA3 H 4.40 0.01 2 151 . 39 PRO C C 179.20 0.15 2 152 . 39 PRO CA C 62.30 0.15 1 153 . 39 PRO CB C 32.20 0.15 1 154 . 39 PRO HD2 H 3.98 0.01 2 155 . 39 PRO HA H 4.60 0.01 1 156 . 39 PRO HB3 H 1.99 0.01 2 157 . 39 PRO HB2 H 2.22 0.01 2 158 . 39 PRO HG2 H 2.17 0.01 1 159 . 40 LEU H H 8.31 0.01 1 160 . 40 LEU N N 120.50 0.12 1 161 . 40 LEU C C 178.90 0.15 1 162 . 40 LEU CA C 58.80 0.15 1 163 . 40 LEU CB C 42.30 0.15 1 164 . 40 LEU HA H 4.16 0.01 1 165 . 40 LEU HB2 H 1.63 0.01 2 166 . 40 LEU HG H 1.67 0.01 1 167 . 40 LEU HD1 H 1.23 0.01 2 168 . 40 LEU HD2 H 0.89 0.01 2 169 . 41 MET H H 8.46 0.01 1 170 . 41 MET N N 116.50 0.12 1 171 . 41 MET C C 181.40 0.15 1 172 . 41 MET CA C 59.80 0.15 1 173 . 41 MET CB C 32.00 0.15 1 174 . 41 MET HA H 4.11 0.01 1 175 . 41 MET HB3 H 2.03 0.01 2 176 . 41 MET HB2 H 2.04 0.01 2 177 . 41 MET HG2 H 2.17 0.01 2 178 . 42 GLU H H 8.05 0.01 1 179 . 42 GLU N N 118.80 0.12 1 180 . 42 GLU C C 180.50 0.15 1 181 . 42 GLU CA C 59.90 0.15 1 182 . 42 GLU CB C 29.70 0.15 1 183 . 42 GLU HA H 3.92 0.01 1 184 . 42 GLU HB3 H 1.98 0.01 2 185 . 42 GLU HB2 H 2.30 0.01 2 186 . 42 GLU HG2 H 2.38 0.01 2 187 . 43 LEU H H 8.44 0.01 1 188 . 43 LEU N N 124.50 0.12 1 189 . 43 LEU C C 178.40 0.15 1 190 . 43 LEU CA C 59.60 0.15 1 191 . 43 LEU CB C 41.80 0.15 1 192 . 43 LEU HA H 4.15 0.01 1 193 . 43 LEU HB3 H 1.64 0.01 2 194 . 43 LEU HB2 H 1.84 0.01 2 195 . 43 LEU HG H 1.73 0.01 1 196 . 43 LEU HD2 H 0.81 0.01 2 197 . 44 ILE H H 8.44 0.01 1 198 . 44 ILE N N 120.10 0.12 1 199 . 44 ILE C C 179.20 0.15 1 200 . 44 ILE CA C 66.70 0.15 1 201 . 44 ILE CB C 38.50 0.15 1 202 . 44 ILE HA H 3.66 0.01 1 203 . 44 ILE HB H 1.92 0.01 1 204 . 44 ILE HG2 H 0.58 0.01 1 205 . 44 ILE HG12 H 0.95 0.01 2 206 . 45 LYS H H 7.49 0.01 1 207 . 45 LYS N N 118.70 0.12 1 208 . 45 LYS C C 180.50 0.15 1 209 . 45 LYS CA C 60.70 0.15 1 210 . 45 LYS CB C 33.20 0.15 1 211 . 45 LYS HA H 3.86 0.01 1 212 . 45 LYS HB2 H 1.88 0.01 1 213 . 45 LYS HG2 H 1.20 0.01 1 214 . 45 LYS HD2 H 1.66 0.01 1 215 . 46 ALA H H 7.72 0.01 1 216 . 46 ALA N N 121.20 0.12 1 217 . 46 ALA C C 181.00 0.15 1 218 . 46 ALA CA C 55.70 0.15 1 219 . 46 ALA CB C 19.90 0.15 1 220 . 46 ALA HA H 3.97 0.01 1 221 . 46 ALA HB H 1.56 0.01 1 222 . 47 TYR H H 9.16 0.01 1 223 . 47 TYR N N 120.90 0.12 1 224 . 47 TYR C C 178.50 0.15 1 225 . 47 TYR CA C 61.70 0.15 1 226 . 47 TYR CB C 38.00 0.15 1 227 . 47 TYR HA H 3.96 0.01 1 228 . 47 TYR HB3 H 2.92 0.01 2 229 . 47 TYR HB2 H 3.02 0.01 2 230 . 47 TYR HE2 H 6.70 0.01 1 231 . 48 LYS H H 8.19 0.01 1 232 . 48 LYS N N 120.60 0.12 1 233 . 48 LYS C C 178.80 0.15 1 234 . 48 LYS CA C 60.50 0.15 1 235 . 48 LYS CB C 33.30 0.15 1 236 . 48 LYS HA H 3.88 0.01 1 237 . 48 LYS HB3 H 1.80 0.01 2 238 . 48 LYS HB2 H 1.90 0.01 2 239 . 48 LYS HG2 H 1.39 0.01 1 240 . 48 LYS HD2 H 1.56 0.01 1 241 . 48 LYS HE2 H 2.89 0.01 1 242 . 49 GLN H H 7.09 0.01 1 243 . 49 GLN N N 114.60 0.12 1 244 . 49 GLN C C 176.70 0.15 1 245 . 49 GLN CA C 56.90 0.15 1 246 . 49 GLN CB C 30.50 0.15 1 247 . 49 GLN HA H 4.17 0.01 1 248 . 49 GLN HB3 H 2.04 0.01 2 249 . 49 GLN HB2 H 2.27 0.01 2 250 . 49 GLN HG2 H 2.37 0.01 1 251 . 50 ALA H H 7.31 0.01 1 252 . 50 ALA N N 121.70 0.12 1 253 . 50 ALA C C 178.10 0.15 1 254 . 50 ALA CA C 52.90 0.15 1 255 . 50 ALA CB C 20.70 0.15 1 256 . 50 ALA HA H 4.08 0.01 1 257 . 50 ALA HB H 1.28 0.01 1 258 . 51 LYS H H 8.91 0.01 1 259 . 51 LYS N N 122.90 0.12 1 260 . 51 LYS C C 178.30 0.15 1 261 . 51 LYS CA C 55.90 0.15 1 262 . 51 LYS CB C 34.10 0.15 1 263 . 51 LYS HA H 4.23 0.01 1 264 . 51 LYS HB3 H 1.33 0.01 2 265 . 51 LYS HB2 H 1.25 0.01 2 266 . 51 LYS HG2 H 1.10 0.01 2 267 . 51 LYS HD2 H 1.04 0.01 2 268 . 51 LYS HE2 H 2.77 0.01 2 269 . 52 VAL H H 8.41 0.01 1 270 . 52 VAL N N 121.40 0.12 1 271 . 52 VAL C C 177.70 0.15 1 272 . 52 VAL CA C 66.80 0.15 1 273 . 52 VAL CB C 31.50 0.15 1 274 . 52 VAL HA H 3.56 0.01 1 275 . 52 VAL HB H 2.10 0.01 1 276 . 52 VAL HG1 H 0.99 0.01 2 277 . 52 VAL HG2 H 0.80 0.01 2 278 . 53 GLY H H 9.18 0.01 1 279 . 53 GLY N N 117.00 0.12 1 280 . 53 GLY C C 175.10 0.15 1 281 . 53 GLY CA C 45.80 0.15 1 282 . 53 GLY HA2 H 3.66 0.01 2 283 . 53 GLY HA3 H 3.95 0.01 2 284 . 54 GLU H H 8.14 0.01 1 285 . 54 GLU N N 120.40 0.12 1 286 . 54 GLU C C 177.40 0.15 1 287 . 54 GLU CA C 57.00 0.15 1 288 . 54 GLU CB C 31.10 0.15 1 289 . 54 GLU HA H 3.94 0.01 1 290 . 54 GLU HB3 H 2.00 0.01 2 291 . 54 GLU HB2 H 1.71 0.01 2 292 . 54 GLU HG2 H 2.27 0.01 1 293 . 55 VAL H H 8.56 0.01 1 294 . 55 VAL N N 121.20 0.12 1 295 . 55 VAL C C 177.20 0.15 1 296 . 55 VAL CA C 58.20 0.15 1 297 . 55 VAL CB C 30.60 0.15 1 298 . 55 VAL HA H 4.48 0.01 1 299 . 55 VAL HB H 2.13 0.01 1 300 . 55 VAL HG1 H 0.87 0.01 2 301 . 55 VAL HG2 H 0.90 0.01 2 302 . 56 ILE H H 8.32 0.01 1 303 . 56 ILE N N 119.00 0.12 1 304 . 56 ILE C C 174.30 0.15 1 305 . 56 ILE CA C 54.40 0.15 1 306 . 56 ILE CB C 39.40 0.15 1 307 . 56 ILE HA H 4.67 0.01 1 308 . 56 ILE HB H 1.98 0.01 1 309 . 56 ILE HG2 H 0.61 0.01 1 310 . 56 ILE HG13 H 1.06 0.01 2 311 . 56 ILE HG12 H 1.13 0.01 2 312 . 57 SER H H 8.80 0.01 1 313 . 57 SER N N 122.50 0.12 1 314 . 57 SER C C 176.60 0.15 1 315 . 57 SER CA C 57.80 0.15 1 316 . 57 SER CB C 63.00 0.15 1 317 . 57 SER HA H 5.15 0.01 1 318 . 57 SER HB3 H 4.10 0.01 2 319 . 57 SER HB2 H 3.91 0.01 2 320 . 58 VAL H H 8.45 0.01 1 321 . 58 VAL N N 121.60 0.12 1 322 . 58 VAL C C 174.40 0.15 1 323 . 58 VAL CA C 59.20 0.15 1 324 . 58 VAL CB C 36.10 0.15 1 325 . 58 VAL HA H 4.04 0.01 1 326 . 58 VAL HB H 2.20 0.01 1 327 . 58 VAL HG1 H 0.90 0.01 2 328 . 58 VAL HG2 H 0.79 0.01 2 329 . 59 TYR H H 8.65 0.01 1 330 . 59 TYR N N 125.00 0.12 1 331 . 59 TYR C C 176.90 0.15 1 332 . 59 TYR CA C 52.90 0.15 1 333 . 59 TYR CB C 40.20 0.15 1 334 . 59 TYR HA H 4.91 0.01 1 335 . 59 TYR HB3 H 3.26 0.01 2 336 . 59 TYR HB2 H 3.23 0.01 2 337 . 60 SER H H 9.28 0.01 1 338 . 60 SER N N 111.70 0.12 1 339 . 60 SER C C 175.20 0.15 1 340 . 60 SER CA C 55.70 0.15 1 341 . 60 SER CB C 63.00 0.15 1 342 . 60 SER HA H 4.18 0.01 1 343 . 60 SER HB3 H 3.60 0.01 2 344 . 60 SER HB2 H 3.80 0.01 2 345 . 61 THR H H 10.07 0.01 1 346 . 61 THR N N 117.50 0.12 1 347 . 61 THR C C 177.20 0.15 1 348 . 61 THR CA C 62.80 0.15 1 349 . 61 THR CB C 69.90 0.15 1 350 . 61 THR HA H 4.13 0.01 1 351 . 61 THR HB H 4.36 0.01 1 352 . 61 THR HG2 H 1.16 0.01 1 353 . 62 ASP H H 9.23 0.01 1 354 . 62 ASP N N 129.10 0.12 1 355 . 62 ASP C C 181.90 0.15 1 356 . 62 ASP CA C 61.10 0.15 1 357 . 62 ASP CB C 43.20 0.15 1 358 . 62 ASP HA H 3.92 0.01 1 359 . 62 ASP HB3 H 2.64 0.01 2 360 . 62 ASP HB2 H 2.20 0.01 2 361 . 63 ALA H H 9.52 0.01 1 362 . 63 ALA N N 108.90 0.12 1 363 . 63 ALA C C 185.20 0.15 1 364 . 63 ALA CA C 56.30 0.15 1 365 . 63 ALA CB C 18.10 0.15 1 366 . 63 ALA HA H 3.88 0.01 1 367 . 63 ALA HB H 1.33 0.01 1 368 . 64 GLY H H 8.49 0.01 1 369 . 64 GLY N N 117.20 0.12 1 370 . 64 GLY C C 178.20 0.15 1 371 . 64 GLY CA C 43.90 0.15 1 372 . 64 GLY HA2 H 3.99 0.01 2 373 . 64 GLY HA3 H 3.75 0.01 2 374 . 65 THR H H 7.93 0.01 1 375 . 65 THR N N 121.30 0.12 1 376 . 65 THR C C 173.50 0.15 1 377 . 65 THR CA C 60.80 0.15 1 378 . 65 THR CB C 66.30 0.15 1 379 . 65 THR HA H 4.03 0.01 1 380 . 65 THR HB H 4.69 0.01 1 381 . 65 THR HG2 H 0.61 0.01 1 382 . 66 LYS H H 7.43 0.01 1 383 . 66 LYS N N 116.00 0.12 1 384 . 66 LYS C C 176.00 0.15 1 385 . 66 LYS CA C 60.90 0.15 1 386 . 66 LYS CB C 33.00 0.15 1 387 . 66 LYS HA H 4.15 0.01 1 388 . 66 LYS HB3 H 1.85 0.01 2 389 . 66 LYS HB2 H 1.99 0.01 2 390 . 66 LYS HG2 H 1.48 0.01 1 391 . 66 LYS HD2 H 1.62 0.01 1 392 . 66 LYS HE2 H 2.77 0.01 1 393 . 67 LYS H H 7.17 0.01 1 394 . 67 LYS N N 114.90 0.12 1 395 . 67 LYS C C 180.00 0.15 1 396 . 67 LYS CA C 58.20 0.15 1 397 . 67 LYS CB C 33.80 0.15 1 398 . 67 LYS HA H 4.69 0.01 1 399 . 67 LYS HB3 H 1.90 0.01 2 400 . 67 LYS HB2 H 1.79 0.01 2 401 . 67 LYS HG2 H 1.40 0.01 2 402 . 67 LYS HD2 H 1.61 0.01 2 403 . 68 ASP H H 8.35 0.01 1 404 . 68 ASP N N 120.20 0.12 1 405 . 68 ASP C C 180.30 0.15 1 406 . 68 ASP CA C 58.50 0.15 1 407 . 68 ASP CB C 41.60 0.15 1 408 . 68 ASP HA H 4.86 0.01 1 409 . 68 ASP HB3 H 2.64 0.01 2 410 . 68 ASP HB2 H 2.53 0.01 2 411 . 69 ALA H H 8.82 0.01 1 412 . 69 ALA N N 120.70 0.12 1 413 . 69 ALA CA C 57.30 0.15 1 414 . 69 ALA CB C 16.60 0.15 1 415 . 69 ALA HA H 4.32 0.01 1 416 . 69 ALA HB H 1.47 0.01 1 417 . 70 PRO C C 178.60 0.15 1 418 . 70 PRO CA C 67.20 0.15 1 419 . 70 PRO CB C 31.30 0.15 1 420 . 70 PRO HA H 4.51 0.01 1 421 . 70 PRO HB3 H 2.04 0.01 2 422 . 70 PRO HB2 H 2.22 0.01 2 423 . 70 PRO HG2 H 2.17 0.01 2 424 . 71 ALA H H 6.93 0.01 1 425 . 71 ALA N N 117.50 0.12 1 426 . 71 ALA C C 180.80 0.15 1 427 . 71 ALA CA C 56.20 0.15 1 428 . 71 ALA CB C 18.40 0.15 1 429 . 71 ALA HA H 3.99 0.01 1 430 . 71 ALA HB H 1.03 0.01 1 431 . 72 TRP H H 7.82 0.01 1 432 . 72 TRP N N 121.00 0.12 1 433 . 72 TRP C C 179.40 0.15 1 434 . 72 TRP CA C 63.70 0.15 1 435 . 72 TRP CB C 29.30 0.15 1 436 . 72 TRP HA H 4.32 0.01 1 437 . 72 TRP HB3 H 3.12 0.01 2 438 . 72 TRP HB2 H 3.32 0.01 2 439 . 72 TRP HE1 H 10.10 0.01 1 440 . 73 ILE H H 8.73 0.01 1 441 . 73 ILE N N 122.20 0.12 1 442 . 73 ILE C C 177.80 0.15 1 443 . 73 ILE CA C 66.30 0.15 1 444 . 73 ILE CB C 38.90 0.15 1 445 . 73 ILE HA H 3.84 0.01 1 446 . 73 ILE HB H 1.95 0.01 1 447 . 73 ILE HG2 H 0.76 0.01 1 448 . 73 ILE HG12 H 1.67 0.01 2 449 . 73 ILE HG13 H 0.85 0.01 2 450 . 74 GLN H H 7.82 0.01 1 451 . 74 GLN N N 115.70 0.12 1 452 . 74 GLN C C 181.20 0.15 1 453 . 74 GLN CA C 59.60 0.15 1 454 . 74 GLN CB C 29.20 0.15 1 455 . 74 GLN HA H 3.94 0.01 1 456 . 74 GLN HB3 H 1.97 0.01 2 457 . 74 GLN HB2 H 2.36 0.01 2 458 . 74 GLN HG2 H 2.42 0.01 2 459 . 75 LYS H H 8.07 0.01 1 460 . 75 LYS N N 122.40 0.12 1 461 . 75 LYS C C 179.20 0.15 1 462 . 75 LYS CA C 60.00 0.15 1 463 . 75 LYS CB C 32.50 0.15 1 464 . 75 LYS HA H 3.94 0.01 1 465 . 75 LYS HB3 H 2.11 0.01 2 466 . 75 LYS HB2 H 2.47 0.01 2 467 . 75 LYS HG2 H 1.45 0.01 2 468 . 75 LYS HD2 H 1.43 0.01 2 469 . 75 LYS HE2 H 2.75 0.01 2 470 . 76 SER H H 7.62 0.01 1 471 . 76 SER N N 112.20 0.12 1 472 . 76 SER C C 175.60 0.15 1 473 . 76 SER CA C 59.90 0.15 1 474 . 76 SER CB C 64.20 0.15 1 475 . 76 SER HA H 4.09 0.01 1 476 . 76 SER HB3 H 3.95 0.01 2 477 . 76 SER HB2 H 4.16 0.01 2 478 . 77 GLY H H 7.59 0.01 1 479 . 77 GLY N N 109.50 0.12 1 480 . 77 GLY C C 175.50 0.15 1 481 . 77 GLY CA C 47.30 0.15 1 482 . 77 GLY HA2 H 4.51 0.01 2 483 . 77 GLY HA3 H 3.91 0.01 2 484 . 78 GLN H H 7.53 0.01 1 485 . 78 GLN N N 115.70 0.12 1 486 . 78 GLN C C 173.90 0.15 1 487 . 78 GLN CA C 53.40 0.15 1 488 . 78 GLN CB C 28.40 0.15 1 489 . 78 GLN HA H 4.94 0.01 1 490 . 78 GLN HB3 H 2.15 0.01 2 491 . 78 GLN HB2 H 2.17 0.01 2 492 . 78 GLN HG2 H 2.40 0.01 1 493 . 79 GLU H H 7.42 0.01 1 494 . 79 GLU N N 118.10 0.12 1 495 . 79 GLU C C 176.20 0.15 1 496 . 79 GLU CA C 56.30 0.15 1 497 . 79 GLU CB C 33.00 0.15 1 498 . 79 GLU HA H 4.47 0.01 1 499 . 79 GLU HB3 H 1.89 0.01 2 500 . 79 GLU HB2 H 1.99 0.01 2 501 . 79 GLU HG3 H 2.24 0.01 2 502 . 79 GLU HG2 H 2.46 0.01 2 503 . 80 LEU H H 8.88 0.01 1 504 . 80 LEU N N 129.00 0.12 1 505 . 80 LEU C C 176.50 0.15 1 506 . 80 LEU CA C 55.70 0.15 1 507 . 80 LEU CB C 42.80 0.15 1 508 . 80 LEU HA H 4.80 0.01 1 509 . 80 LEU HB3 H 1.75 0.01 2 510 . 80 LEU HB2 H 1.58 0.01 2 511 . 80 LEU HG H 1.50 0.01 1 512 . 80 LEU HD2 H 0.83 0.01 1 513 . 81 VAL H H 8.97 0.01 1 514 . 81 VAL N N 131.80 0.12 1 515 . 81 VAL C C 177.70 0.15 1 516 . 81 VAL CA C 65.10 0.15 1 517 . 81 VAL CB C 32.60 0.15 1 518 . 81 VAL HA H 4.24 0.01 1 519 . 81 VAL HB H 2.13 0.01 1 520 . 81 VAL HG1 H 0.70 0.01 2 521 . 81 VAL HG2 H 0.86 0.01 2 522 . 82 GLY H H 7.48 0.01 1 523 . 82 GLY N N 102.50 0.12 1 524 . 82 GLY CA C 47.10 0.15 1 525 . 82 GLY HA2 H 3.96 0.01 2 526 . 82 GLY HA3 H 4.43 0.01 2 527 . 83 VAL H H 7.45 0.01 1 528 . 83 VAL N N 119.90 0.12 1 529 . 83 VAL C C 176.00 0.15 1 530 . 83 VAL CA C 62.70 0.15 1 531 . 83 VAL CB C 34.10 0.15 1 532 . 83 VAL HA H 4.56 0.01 1 533 . 83 VAL HB H 2.16 0.01 1 534 . 83 VAL HG1 H 1.14 0.01 2 535 . 83 VAL HG2 H 0.85 0.01 2 536 . 84 PHE H H 8.01 0.01 1 537 . 84 PHE N N 121.80 0.12 1 538 . 84 PHE C C 177.90 0.15 1 539 . 84 PHE CA C 56.60 0.15 1 540 . 84 PHE CB C 43.10 0.15 1 541 . 84 PHE HA H 4.48 0.01 1 542 . 84 PHE HB2 H 2.85 0.01 2 543 . 85 ASP N N 119.60 0.12 1 544 . 85 ASP C C 174.90 0.15 1 545 . 85 ASP CA C 58.80 0.15 1 546 . 85 ASP CB C 42.60 0.15 1 547 . 85 ASP HA H 4.63 0.01 1 548 . 85 ASP HB3 H 2.41 0.01 2 549 . 85 ASP HB2 H 2.22 0.01 2 550 . 86 ARG H H 9.20 0.01 1 551 . 86 ARG N N 130.10 0.12 1 552 . 86 ARG C C 174.60 0.15 1 553 . 86 ARG CA C 56.50 0.15 1 554 . 86 ARG CB C 34.60 0.15 1 555 . 86 ARG HA H 4.47 0.01 1 556 . 86 ARG HB3 H 1.74 0.01 2 557 . 86 ARG HB2 H 1.67 0.01 2 558 . 86 ARG HG2 H 1.74 0.01 2 559 . 86 ARG HD2 H 3.19 0.01 2 560 . 87 ASN H H 9.46 0.01 1 561 . 87 ASN N N 124.30 0.12 1 562 . 87 ASN C C 174.90 0.15 1 563 . 87 ASN CA C 55.30 0.15 1 564 . 87 ASN CB C 34.70 0.15 1 565 . 87 ASN HA H 4.92 0.01 1 566 . 87 ASN HB2 H 3.05 0.01 2 567 . 88 GLY H H 6.74 0.01 1 568 . 88 GLY N N 113.10 0.12 1 569 . 88 GLY C C 175.60 0.15 1 570 . 88 GLY CA C 46.10 0.15 1 571 . 88 GLY HA2 H 4.27 0.01 2 572 . 88 GLY HA3 H 3.72 0.01 2 573 . 89 TYR H H 9.60 0.01 1 574 . 89 TYR N N 124.70 0.12 1 575 . 89 TYR C C 175.90 0.15 1 576 . 89 TYR CA C 56.90 0.15 1 577 . 89 TYR CB C 42.80 0.15 1 578 . 89 TYR HA H 4.53 0.01 1 579 . 89 TYR HB3 H 2.80 0.01 2 580 . 89 TYR HB2 H 2.94 0.01 2 581 . 90 TYR H H 9.04 0.01 1 582 . 90 TYR N N 125.80 0.12 1 583 . 90 TYR C C 176.70 0.15 1 584 . 90 TYR CA C 56.00 0.15 1 585 . 90 TYR CB C 40.80 0.15 1 586 . 90 TYR HA H 4.36 0.01 1 587 . 90 TYR HB3 H 3.12 0.01 2 588 . 90 TYR HB2 H 2.83 0.01 2 589 . 91 GLU H H 8.03 0.01 1 590 . 91 GLU N N 123.50 0.12 1 591 . 91 GLU C C 175.20 0.15 1 592 . 91 GLU CA C 53.30 0.15 1 593 . 91 GLU CB C 28.80 0.15 1 594 . 91 GLU HA H 4.73 0.01 1 595 . 91 GLU HB3 H 1.87 0.01 2 596 . 91 GLU HB2 H 2.15 0.01 2 597 . 91 GLU HG2 H 2.41 0.01 2 598 . 92 ILE H H 7.87 0.01 1 599 . 92 ILE N N 120.10 0.12 1 600 . 92 ILE C C 175.90 0.15 1 601 . 92 ILE CA C 59.10 0.15 1 602 . 92 ILE CB C 31.80 0.15 1 603 . 92 ILE HA H 4.57 0.01 1 604 . 92 ILE HB H 1.93 0.01 1 605 . 92 ILE HG2 H 0.81 0.01 1 606 . 92 ILE HG12 H 1.72 0.01 2 607 . 93 VAL H H 9.58 0.01 1 608 . 93 VAL N N 124.00 0.12 1 609 . 93 VAL C C 175.40 0.15 1 610 . 93 VAL CA C 62.60 0.15 1 611 . 93 VAL CB C 33.20 0.15 1 612 . 93 VAL HA H 4.78 0.01 1 613 . 93 VAL HB H 2.13 0.01 1 614 . 93 VAL HG1 H 0.90 0.01 2 615 . 93 VAL HG2 H 0.85 0.01 2 616 . 94 MET H H 8.38 0.01 1 617 . 94 MET N N 126.80 0.12 1 618 . 94 MET C C 173.80 0.15 1 619 . 94 MET CA C 54.00 0.15 1 620 . 94 MET CB C 33.40 0.15 1 621 . 94 MET HA H 4.67 0.01 1 622 . 94 MET HB3 H 2.22 0.01 2 623 . 94 MET HB2 H 2.10 0.01 2 624 . 94 MET HG3 H 2.11 0.01 2 625 . 94 MET HG2 H 2.49 0.01 2 626 . 95 LYS H H 8.87 0.01 1 627 . 95 LYS N N 125.50 0.12 1 628 . 95 LYS C C 175.90 0.15 1 629 . 95 LYS CA C 62.20 0.15 1 630 . 95 LYS CB C 34.40 0.15 1 631 . 95 LYS HA H 5.08 0.01 1 632 . 95 LYS HB3 H 1.75 0.01 2 633 . 95 LYS HB2 H 1.89 0.01 2 634 . 95 LYS HG2 H 1.41 0.01 2 635 . 95 LYS HD2 H 1.70 0.01 2 636 . 95 LYS HE2 H 2.91 0.01 2 637 . 96 LYS H H 9.71 0.01 2 638 . 96 LYS N N 126.80 0.12 1 639 . 96 LYS C C 173.70 0.15 1 640 . 96 LYS CA C 54.40 0.15 1 641 . 96 LYS CB C 38.20 0.15 1 642 . 96 LYS HA H 4.64 0.01 1 643 . 96 LYS HB3 H 1.72 0.01 2 644 . 96 LYS HB2 H 1.64 0.01 2 645 . 96 LYS HG2 H 1.37 0.01 2 646 . 96 LYS HD2 H 1.57 0.01 2 647 . 96 LYS HE2 H 3.00 0.01 2 648 . 97 VAL H H 9.33 0.01 1 649 . 97 VAL N N 123.00 0.12 1 650 . 97 VAL C C 171.40 0.15 1 651 . 97 VAL CA C 55.70 0.15 1 652 . 97 VAL CB C 36.50 0.15 1 653 . 97 VAL HA H 4.16 0.01 1 654 . 97 VAL HB H 2.11 0.01 1 655 . 97 VAL HG1 H 0.72 0.01 2 656 . 97 VAL HG2 H 0.77 0.01 2 657 . 98 LYS H H 9.26 0.01 1 658 . 98 LYS N N 118.20 0.12 1 659 . 98 LYS CA C 56.70 0.15 1 660 . 98 LYS CB C 41.50 0.15 1 661 . 98 LYS HA H 3.83 0.01 1 662 . 98 LYS HB3 H 1.85 0.01 2 663 . 98 LYS HB2 H 1.67 0.01 2 664 . 98 LYS HG2 H 1.49 0.01 2 665 . 98 LYS HD2 H 1.73 0.01 2 666 . 98 LYS HE2 H 3.00 0.01 2 stop_ save_