data_4674 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Proteomics of M. thermoautotrophicum: A global survey of non-membrane protein expression, solubility and structure ; _BMRB_accession_number 4674 _BMRB_flat_file_name bmr4674.str _Entry_type original _Submission_date 2000-02-28 _Accession_date 2000-02-29 _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 Booth Valerie . . 2 Arrowsmith Cheryl . . 3 Edwards Aled . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 376 "13C chemical shifts" 242 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-23 original author . stop_ _Original_release_date 2002-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Proteomics of an archaeon' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20473232 _PubMed_ID 11017201 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christendat D. . . 2 Yee A. . . 3 Dharamsi A. . . 4 Kluger Y. . . 5 Savachenko A. . . 6 Cort J. R. . 7 Booth Valerie . . 8 Mackereth C. D. . 9 Saridakis V. . . 10 Ekiel I. . . 11 Kozlov G. . . 12 Maxwell K. L. . 13 Wu N. . . 14 McIntosh L. P. . 15 Gehring K. . . 16 Kennedy M. A. . 17 Davidson A. R. . 18 Pai E. F. . 19 Gerstein M. . . 20 Edwards Aled . . 21 Arrowsmith Cheryl . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 7 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 903 _Page_last 909 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_system_mt1615 _Saveframe_category molecular_system _Mol_system_name mt1615 _Abbreviation_common mt1615 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mt1615 $mt1615 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mt1615 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mt1615 _Abbreviation_common mt1615 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MRQQLEMQKKQIMMQILTPE ARSRLANLRLTRPDFVEQIE LQLIQLAQMGRVRSKITDEQ LKELLKRVAGKKREIKISRK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLN 4 GLN 5 LEU 6 GLU 7 MET 8 GLN 9 LYS 10 LYS 11 GLN 12 ILE 13 MET 14 MET 15 GLN 16 ILE 17 LEU 18 THR 19 PRO 20 GLU 21 ALA 22 ARG 23 SER 24 ARG 25 LEU 26 ALA 27 ASN 28 LEU 29 ARG 30 LEU 31 THR 32 ARG 33 PRO 34 ASP 35 PHE 36 VAL 37 GLU 38 GLN 39 ILE 40 GLU 41 LEU 42 GLN 43 LEU 44 ILE 45 GLN 46 LEU 47 ALA 48 GLN 49 MET 50 GLY 51 ARG 52 VAL 53 ARG 54 SER 55 LYS 56 ILE 57 THR 58 ASP 59 GLU 60 GLN 61 LEU 62 LYS 63 GLU 64 LEU 65 LEU 66 LYS 67 ARG 68 VAL 69 ALA 70 GLY 71 LYS 72 LYS 73 ARG 74 GLU 75 ILE 76 LYS 77 ILE 78 SER 79 ARG 80 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1EIJ "Nmr Ensemble Of Methanobacterium Thermoautotrophicum Protein 1615" 100.00 80 100.00 100.00 1.52e-45 DBJ BAM70722 "conserved hypothetical protein [Methanothermobacter sp. CaT2]" 100.00 111 100.00 100.00 1.44e-45 GB AAB86088 "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 111 100.00 100.00 1.44e-45 GB ADL57810 "predicted DNA-binding protein [Methanothermobacter marburgensis str. Marburg]" 100.00 111 97.50 100.00 3.33e-44 REF WP_010877223 "MULTISPECIES: hypothetical protein [Methanothermobacter]" 100.00 111 100.00 100.00 1.44e-45 REF WP_013295037 "hypothetical protein [Methanothermobacter marburgensis]" 100.00 111 97.50 100.00 3.33e-44 SP O27652 "RecName: Full=DNA-binding protein MTH_1615" 100.00 111 100.00 100.00 1.44e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mt1615 'Methanobacterium thermoautotrophicum' 2166 Archaea . Methanobacterium thermoautotrophicum 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 $mt1615 '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 $mt1615 1.7 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_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_citation_label _Correction_value_citation_label H2O H 1 protons ppm 4.772 internal direct cylindrical internal parallel_to_Bo $entry_citation $entry_citation urea N 15 nitrogen ppm 78.98 external direct cylindrical external_to_the_sample parallel_to_Bo $entry_citation $entry_citation 'sodium acetate' C 13 'methyl carbon' ppm 25.84 external direct spherical external_to_the_sample parallel_to_Bo $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name mt1615 _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 . 4 GLN CA C 57.78 0.1 . 2 . 4 GLN CB C 28.76 0.1 . 3 . 4 GLN CG C 33.96 0.1 . 4 . 5 LEU H H 8.23 0.02 . 5 . 5 LEU CA C 57.35 0.1 . 6 . 5 LEU HA H 4.32 0.02 . 7 . 5 LEU CB C 41.94 0.1 . 8 . 5 LEU HB3 H 1.78 0.02 . 9 . 5 LEU CG C 26.97 0.1 . 10 . 5 LEU CD2 C 24.61 0.1 . 11 . 5 LEU CD1 C 23.72 0.1 . 12 . 5 LEU HB2 H 1.89 0.02 . 13 . 6 GLU N N 120.49 0.1 . 14 . 6 GLU H H 8.37 0.02 . 15 . 6 GLU CA C 58.87 0.1 . 16 . 6 GLU HA H 4.21 0.02 . 17 . 6 GLU CB C 29.82 0.1 . 18 . 6 GLU HB2 H 2.22 0.02 1 19 . 6 GLU HB3 H 2.22 0.02 1 20 . 6 GLU HG2 H 2.49 0.02 1 21 . 6 GLU HG3 H 2.49 0.02 1 22 . 8 GLN CA C 57.70 0.1 . 23 . 8 GLN CB C 32.17 0.1 . 24 . 8 GLN CG C 34.05 0.1 . 25 . 9 LYS N N 120.56 0.1 . 26 . 9 LYS H H 8.24 0.02 . 27 . 9 LYS CA C 60.14 0.1 . 28 . 9 LYS HA H 4.34 0.02 . 29 . 9 LYS CB C 32.27 0.1 . 30 . 9 LYS HB3 H 2.30 0.02 . 31 . 9 LYS CG C 25.10 0.1 . 32 . 9 LYS CD C 29.49 0.1 . 33 . 9 LYS CE C 41.69 0.1 . 34 . 9 LYS HB2 H 2.57 0.02 . 35 . 10 LYS N N 118.55 0.1 . 36 . 10 LYS H H 8.13 0.02 . 37 . 10 LYS CA C 59.77 0.1 . 38 . 10 LYS HA H 4.11 0.02 . 39 . 10 LYS CB C 32.29 0.1 . 40 . 10 LYS CG C 25.10 0.1 . 41 . 10 LYS CD C 29.25 0.1 . 42 . 10 LYS CE C 42.25 0.1 . 43 . 10 LYS HB2 H 2.04 0.02 1 44 . 10 LYS HB3 H 2.04 0.02 1 45 . 10 LYS HG2 H 1.44 0.02 1 46 . 10 LYS HG3 H 1.44 0.02 1 47 . 11 GLN N N 118.07 0.1 . 48 . 11 GLN H H 7.92 0.02 . 49 . 11 GLN CA C 58.82 0.1 . 50 . 11 GLN HA H 4.19 0.02 . 51 . 11 GLN CB C 28.45 0.1 . 52 . 11 GLN CG C 27.10 0.1 . 53 . 11 GLN HG2 H 1.98 0.02 1 54 . 11 GLN HG3 H 1.98 0.02 1 55 . 11 GLN HB2 H 2.31 0.02 1 56 . 11 GLN HB3 H 2.31 0.02 1 57 . 12 ILE N N 120.42 0.1 . 58 . 12 ILE H H 8.08 0.02 . 59 . 12 ILE CA C 64.66 0.1 . 60 . 12 ILE HA H 4.33 0.02 . 61 . 12 ILE CB C 38.04 0.1 . 62 . 12 ILE HG2 H 1.05 0.02 3 63 . 12 ILE CG2 C 17.71 0.1 . 64 . 12 ILE CG1 C 28.69 0.1 . 65 . 12 ILE HG13 H 1.43 0.02 . 66 . 12 ILE HG12 H 1.85 0.02 . 67 . 12 ILE HD1 H 0.97 0.02 3 68 . 12 ILE CD1 C 13.26 0.1 . 69 . 12 ILE HB H 2.16 0.02 1 70 . 13 MET N N 118.28 0.1 . 71 . 13 MET H H 8.35 0.02 . 72 . 13 MET CA C 57.53 0.1 . 73 . 13 MET HA H 4.40 0.02 . 74 . 13 MET CB C 31.69 0.1 . 75 . 13 MET HB3 H 2.02 0.02 . 76 . 13 MET HB2 H 2.35 0.02 . 77 . 13 MET CG C 32.74 0.1 . 78 . 14 MET N N 115.65 0.1 . 79 . 14 MET H H 7.83 0.02 . 80 . 14 MET CA C 57.54 0.1 . 81 . 14 MET HA H 4.35 0.02 . 82 . 14 MET CB C 32.17 0.1 . 83 . 14 MET CG C 32.17 0.1 . 84 . 14 MET HB2 H 2.33 0.02 1 85 . 14 MET HB3 H 2.33 0.02 1 86 . 14 MET HG2 H 2.84 0.02 . 87 . 14 MET HG3 H 2.73 0.02 . 88 . 15 GLN N N 116.54 0.1 . 89 . 15 GLN H H 7.76 0.02 . 90 . 15 GLN CA C 57.49 0.1 . 91 . 15 GLN HA H 4.39 0.02 . 92 . 15 GLN CB C 30.95 0.1 . 93 . 15 GLN CG C 33.72 0.1 . 94 . 15 GLN HG2 H 2.66 0.02 . 95 . 15 GLN HG3 H 2.53 0.02 . 96 . 15 GLN HB2 H 2.36 0.02 1 97 . 15 GLN HB3 H 2.36 0.02 1 98 . 16 ILE N N 110.95 0.1 . 99 . 16 ILE H H 7.89 0.02 . 100 . 16 ILE CA C 62.55 0.1 . 101 . 16 ILE HA H 4.67 0.02 . 102 . 16 ILE CB C 39.85 0.1 . 103 . 16 ILE CG2 C 17.59 0.1 . 104 . 16 ILE CG1 C 26.32 0.1 . 105 . 16 ILE HG12 H 1.63 0.02 1 106 . 16 ILE HG13 H 1.63 0.02 1 107 . 16 ILE HD1 H 0.91 0.02 3 108 . 16 ILE CD1 C 15.22 0.1 . 109 . 16 ILE HG2 H 1.07 0.02 3 110 . 16 ILE HB H 2.31 0.02 1 111 . 17 LEU N N 120.28 0.1 . 112 . 17 LEU H H 7.56 0.02 . 113 . 17 LEU CA C 53.82 0.1 . 114 . 17 LEU HA H 5.25 0.02 . 115 . 17 LEU CB C 45.02 0.1 . 116 . 17 LEU HB3 H 1.75 0.02 . 117 . 17 LEU HB2 H 2.05 0.02 . 118 . 17 LEU CG C 27.22 0.1 . 119 . 17 LEU HD1 H 1.00 0.02 3 120 . 17 LEU HD2 H 1.00 0.02 3 121 . 17 LEU HG H 2.00 0.02 1 122 . 17 LEU CD1 C 23.92 0.1 1 123 . 17 LEU CD2 C 23.92 0.1 1 124 . 18 THR N N 112.38 0.1 . 125 . 18 THR H H 8.16 0.02 . 126 . 18 THR CA C 60.85 0.1 . 127 . 18 THR HA H 4.61 0.02 . 128 . 18 THR CB C 68.68 0.1 . 129 . 18 THR HB H 5.06 0.02 1 130 . 18 THR CG2 C 24.00 0.1 . 131 . 18 THR HG2 H 1.51 0.02 3 132 . 19 PRO CD C 50.51 0.1 . 133 . 19 PRO CA C 66.03 0.1 . 134 . 19 PRO HA H 4.26 0.02 . 135 . 19 PRO CB C 31.77 0.1 . 136 . 19 PRO HB3 H 2.10 0.02 . 137 . 19 PRO HB2 H 2.55 0.02 . 138 . 19 PRO CG C 28.03 0.1 . 139 . 19 PRO HG3 H 2.22 0.02 . 140 . 19 PRO HG2 H 2.55 0.02 . 141 . 19 PRO HD3 H 4.07 0.02 . 142 . 19 PRO HD2 H 4.10 0.02 . 143 . 20 GLU N N 118.07 0.1 . 144 . 20 GLU H H 9.38 0.02 . 145 . 20 GLU CA C 60.55 0.1 . 146 . 20 GLU HA H 4.19 0.02 . 147 . 20 GLU CB C 29.20 0.1 . 148 . 20 GLU CG C 37.02 0.1 . 149 . 20 GLU HG3 H 2.47 0.02 . 150 . 20 GLU HG2 H 2.76 0.02 . 151 . 20 GLU HB2 H 2.28 0.02 . 152 . 20 GLU HB3 H 2.09 0.02 . 153 . 21 ALA N N 124.05 0.1 . 154 . 21 ALA H H 7.64 0.02 . 155 . 21 ALA CA C 54.64 0.1 . 156 . 21 ALA HA H 4.48 0.02 . 157 . 21 ALA CB C 19.15 0.1 . 158 . 21 ALA HB H 1.57 0.02 3 159 . 22 ARG N N 117.64 0.1 . 160 . 22 ARG H H 8.54 0.02 . 161 . 22 ARG CA C 60.43 0.1 . 162 . 22 ARG HA H 3.95 0.02 . 163 . 22 ARG CB C 30.12 0.1 . 164 . 22 ARG CG C 29.23 0.1 . 165 . 22 ARG HG3 H 1.68 0.02 . 166 . 22 ARG HG2 H 1.86 0.02 . 167 . 22 ARG CD C 43.80 0.1 . 168 . 22 ARG HB2 H 2.02 0.02 1 169 . 22 ARG HB3 H 2.02 0.02 1 170 . 22 ARG HD2 H 3.33 0.02 1 171 . 22 ARG HD3 H 3.33 0.02 1 172 . 23 SER N N 116.72 0.1 . 173 . 23 SER H H 8.39 0.02 . 174 . 23 SER CA C 61.95 0.1 . 175 . 23 SER HA H 4.36 0.02 . 176 . 23 SER CB C 62.82 0.1 . 177 . 23 SER HB2 H 4.12 0.02 1 178 . 23 SER HB3 H 4.12 0.02 1 179 . 24 ARG N N 123.69 0.1 . 180 . 24 ARG H H 7.88 0.02 . 181 . 24 ARG CA C 59.84 0.1 . 182 . 24 ARG HA H 4.20 0.02 . 183 . 24 ARG CB C 29.25 0.1 . 184 . 24 ARG HB3 H 2.11 0.02 . 185 . 24 ARG HB2 H 2.33 0.02 . 186 . 24 ARG CG C 27.30 0.1 . 187 . 24 ARG HG3 H 1.40 0.02 . 188 . 24 ARG HG2 H 1.93 0.02 . 189 . 24 ARG CD C 41.69 0.1 . 190 . 24 ARG HD3 H 2.95 0.02 . 191 . 24 ARG HD2 H 3.59 0.02 . 192 . 25 LEU N N 118.78 0.1 . 193 . 25 LEU H H 7.94 0.02 . 194 . 25 LEU CA C 58.59 0.1 . 195 . 25 LEU HA H 4.13 0.02 . 196 . 25 LEU CB C 41.13 0.1 . 197 . 25 LEU CG C 29.17 0.1 . 198 . 25 LEU CD2 C 25.62 0.1 . 199 . 25 LEU CD1 C 23.64 0.1 . 200 . 25 LEU HD1 H 1.01 0.02 3 201 . 25 LEU HD2 H 1.01 0.02 3 202 . 25 LEU HB2 H 1.92 0.02 . 203 . 25 LEU HB3 H 1.71 0.02 . 204 . 26 ALA N N 121.56 0.1 . 205 . 26 ALA H H 8.31 0.02 . 206 . 26 ALA CA C 55.19 0.1 . 207 . 26 ALA HA H 4.19 0.02 . 208 . 26 ALA CB C 17.92 0.1 . 209 . 26 ALA HB H 1.64 0.02 3 210 . 27 ASN N N 116.65 0.1 . 211 . 27 ASN H H 8.02 0.02 . 212 . 27 ASN CA C 56.01 0.1 . 213 . 27 ASN HA H 4.69 0.02 . 214 . 27 ASN CB C 38.86 0.1 . 215 . 27 ASN HB3 H 2.92 0.02 . 216 . 27 ASN HB2 H 3.04 0.02 . 217 . 28 LEU N N 122.91 0.1 . 218 . 28 LEU H H 8.24 0.02 . 219 . 28 LEU CA C 56.91 0.1 . 220 . 28 LEU HA H 4.37 0.02 . 221 . 28 LEU CB C 42.65 0.1 . 222 . 28 LEU CG C 26.97 0.1 . 223 . 28 LEU CD1 C 24.80 0.1 1 224 . 28 LEU CD2 C 24.80 0.1 1 225 . 28 LEU HD1 H 1.08 0.02 3 226 . 28 LEU HD2 H 1.08 0.02 3 227 . 28 LEU HB2 H 1.91 0.02 . 228 . 28 LEU HB3 H 1.75 0.02 . 229 . 29 ARG N N 120.28 0.1 . 230 . 29 ARG H H 8.30 0.02 . 231 . 29 ARG CA C 58.93 0.1 . 232 . 29 ARG HA H 3.68 0.02 . 233 . 29 ARG CB C 30.34 0.1 . 234 . 29 ARG HB3 H 1.95 0.02 . 235 . 29 ARG HB2 H 2.21 0.02 . 236 . 29 ARG CG C 28.44 0.1 . 237 . 29 ARG CD C 43.23 0.1 . 238 . 29 ARG HD3 H 3.33 0.02 . 239 . 29 ARG HD2 H 3.50 0.02 . 240 . 30 LEU N N 114.30 0.1 . 241 . 30 LEU H H 7.29 0.02 . 242 . 30 LEU CA C 57.18 0.1 . 243 . 30 LEU HA H 4.28 0.02 . 244 . 30 LEU CB C 42.24 0.1 . 245 . 30 LEU HB3 H 1.75 0.02 . 246 . 30 LEU HB2 H 2.08 0.02 . 247 . 30 LEU CG C 26.81 0.1 . 248 . 30 LEU HD2 H 1.16 0.02 3 249 . 30 LEU HD1 H 1.04 0.02 3 250 . 30 LEU CD2 C 25.02 0.1 . 251 . 30 LEU CD1 C 22.42 0.1 . 252 . 31 THR N N 123.69 0.1 . 253 . 31 THR H H 7.38 0.02 . 254 . 31 THR CA C 61.91 0.1 . 255 . 31 THR HA H 4.75 0.02 . 256 . 31 THR CB C 70.71 0.1 . 257 . 31 THR HB H 4.37 0.02 1 258 . 31 THR CG2 C 22.10 0.1 . 259 . 31 THR HG2 H 1.38 0.02 3 260 . 32 ARG N N 121.56 0.1 . 261 . 32 ARG H H 8.67 0.02 . 262 . 32 ARG CA C 53.45 0.1 . 263 . 32 ARG HA H 5.19 0.02 . 264 . 32 ARG CB C 31.45 0.1 . 265 . 32 ARG HB2 H 2.21 0.02 . 266 . 32 ARG HB3 H 1.87 0.02 . 267 . 32 ARG CG C 25.77 0.1 . 268 . 32 ARG HG3 H 1.72 0.02 . 269 . 32 ARG HG2 H 1.87 0.02 . 270 . 32 ARG CD C 43.58 0.1 . 271 . 32 ARG HD3 H 3.12 0.02 . 272 . 32 ARG HD2 H 3.35 0.02 . 273 . 33 PRO CD C 50.34 0.1 . 274 . 33 PRO CA C 66.11 0.1 . 275 . 33 PRO HA H 4.40 0.02 . 276 . 33 PRO CB C 30.92 0.1 . 277 . 33 PRO HB3 H 2.27 0.02 . 278 . 33 PRO HB2 H 2.65 0.02 . 279 . 33 PRO HD3 H 3.50 0.02 . 280 . 33 PRO HD2 H 3.89 0.02 . 281 . 33 PRO CG C 27.46 0.1 . 282 . 33 PRO HG3 H 2.25 0.02 . 283 . 33 PRO HG2 H 2.31 0.02 . 284 . 34 ASP N N 117.93 0.1 . 285 . 34 ASP H H 8.69 0.02 . 286 . 34 ASP CA C 56.62 0.1 . 287 . 34 ASP HA H 4.61 0.02 . 288 . 34 ASP CB C 39.49 0.1 . 289 . 34 ASP HB2 H 2.85 0.02 1 290 . 34 ASP HB3 H 2.85 0.02 1 291 . 35 PHE N N 122.70 0.1 . 292 . 35 PHE H H 7.76 0.02 . 293 . 35 PHE CA C 59.11 0.1 . 294 . 35 PHE HA H 4.69 0.02 . 295 . 35 PHE CB C 39.71 0.1 . 296 . 35 PHE CD1 C 131.46 0.1 1 297 . 35 PHE HD1 H 7.28 0.02 1 298 . 35 PHE CD2 C 131.46 0.1 1 299 . 35 PHE HD2 H 7.28 0.02 1 300 . 35 PHE CE1 C 131.74 0.1 1 301 . 35 PHE HE1 H 7.40 0.02 1 302 . 35 PHE CE2 C 131.74 0.1 1 303 . 35 PHE HE2 H 7.40 0.02 1 304 . 35 PHE CZ C 120.23 0.1 . 305 . 35 PHE HZ H 7.31 0.02 . 306 . 35 PHE HB2 H 3.51 0.02 . 307 . 35 PHE HB3 H 3.29 0.02 . 308 . 36 VAL N N 118.21 0.1 . 309 . 36 VAL H H 7.99 0.02 . 310 . 36 VAL CA C 67.74 0.1 . 311 . 36 VAL HA H 3.42 0.02 . 312 . 36 VAL CB C 31.37 0.1 . 313 . 36 VAL HG1 H 1.04 0.02 3 314 . 36 VAL HG2 H 1.19 0.02 3 315 . 36 VAL CG1 C 21.93 0.1 . 316 . 36 VAL CG2 C 24.30 0.1 . 317 . 36 VAL HB H 2.16 0.02 1 318 . 37 GLU N N 119.99 0.1 . 319 . 37 GLU H H 8.16 0.02 . 320 . 37 GLU CA C 59.81 0.1 . 321 . 37 GLU CB C 29.49 0.1 . 322 . 37 GLU HA H 4.30 0.02 . 323 . 37 GLU CG C 36.00 0.1 . 324 . 37 GLU HB2 H 2.32 0.02 1 325 . 37 GLU HB3 H 2.32 0.02 1 326 . 37 GLU HG2 H 2.47 0.02 1 327 . 37 GLU HG3 H 2.47 0.02 1 328 . 38 GLN N N 117.00 0.1 . 329 . 38 GLN H H 7.57 0.02 . 330 . 38 GLN CA C 58.91 0.1 . 331 . 38 GLN HA H 4.16 0.02 . 332 . 38 GLN CB C 28.52 0.1 . 333 . 38 GLN CG C 33.88 0.1 . 334 . 38 GLN HG3 H 2.56 0.02 . 335 . 38 GLN HB3 H 2.28 0.02 . 336 . 38 GLN HB2 H 2.36 0.02 . 337 . 38 GLN HG2 H 2.63 0.02 . 338 . 39 ILE N N 121.27 0.1 . 339 . 39 ILE H H 8.04 0.02 . 340 . 39 ILE CA C 62.87 0.1 . 341 . 39 ILE HA H 3.80 0.02 . 342 . 39 ILE CB C 36.15 0.1 . 343 . 39 ILE CG2 C 17.46 0.1 . 344 . 39 ILE CG1 C 27.44 0.1 . 345 . 39 ILE HG12 H 1.12 0.02 1 346 . 39 ILE HG13 H 1.12 0.02 1 347 . 39 ILE HD1 H 0.54 0.02 3 348 . 39 ILE CD1 C 11.01 0.1 . 349 . 39 ILE HB H 2.08 0.02 . 350 . 39 ILE HG2 H 0.89 0.02 3 351 . 40 GLU N N 120.35 0.1 . 352 . 40 GLU H H 9.00 0.02 . 353 . 40 GLU CA C 60.79 0.1 . 354 . 40 GLU HA H 3.85 0.02 . 355 . 40 GLU CB C 29.97 0.1 . 356 . 40 GLU HB3 H 1.93 0.02 . 357 . 40 GLU HB2 H 2.49 0.02 . 358 . 40 GLU CG C 37.93 0.1 . 359 . 40 GLU HG3 H 2.21 0.02 . 360 . 40 GLU HG2 H 2.76 0.02 . 361 . 41 LEU N N 118.40 0.1 . 362 . 41 LEU H H 8.01 0.02 . 363 . 41 LEU CA C 57.66 0.1 . 364 . 41 LEU HA H 4.16 0.02 . 365 . 41 LEU CB C 41.42 0.1 . 366 . 41 LEU CG C 26.97 0.1 . 367 . 41 LEU HG H 1.99 0.02 . 368 . 41 LEU HD1 H 1.01 0.02 3 369 . 41 LEU HD2 H 1.01 0.02 3 370 . 41 LEU CD1 C 23.56 0.1 1 371 . 41 LEU CD2 C 23.56 0.1 1 372 . 41 LEU HB2 H 1.96 0.02 . 373 . 41 LEU HB3 H 1.74 0.02 . 374 . 42 GLN N N 119.28 0.1 . 375 . 42 GLN H H 7.80 0.02 . 376 . 42 GLN CA C 59.01 0.1 . 377 . 42 GLN HA H 4.19 0.02 . 378 . 42 GLN CB C 28.35 0.1 . 379 . 42 GLN CG C 33.96 0.1 . 380 . 42 GLN HG2 H 2.57 0.02 . 381 . 42 GLN HB2 H 2.31 0.02 1 382 . 42 GLN HB3 H 2.31 0.02 1 383 . 42 GLN HG3 H 2.46 0.02 . 384 . 43 LEU N N 120.78 0.1 . 385 . 43 LEU H H 8.60 0.02 . 386 . 43 LEU CA C 58.14 0.1 . 387 . 43 LEU HA H 4.10 0.02 . 388 . 43 LEU CB C 41.81 0.1 . 389 . 43 LEU HB2 H 2.16 0.02 1 390 . 43 LEU HB3 H 2.16 0.02 1 391 . 43 LEU CG C 26.48 0.1 . 392 . 43 LEU HD1 H 0.89 0.02 3 393 . 43 LEU HD2 H 0.89 0.02 3 394 . 43 LEU HG H 2.03 0.02 1 395 . 43 LEU CD1 C 22.81 0.1 1 396 . 43 LEU CD2 C 22.81 0.1 1 397 . 44 ILE N N 119.28 0.1 . 398 . 44 ILE H H 8.44 0.02 . 399 . 44 ILE CA C 65.49 0.1 . 400 . 44 ILE HA H 3.71 0.02 . 401 . 44 ILE CB C 37.80 0.1 . 402 . 44 ILE CG2 C 17.14 0.1 . 403 . 44 ILE CG1 C 29.41 0.1 . 404 . 44 ILE HD1 H 0.93 0.02 3 405 . 44 ILE HB H 2.09 0.02 1 406 . 44 ILE CD1 C 13.37 0.1 . 407 . 44 ILE HG2 H 1.02 0.02 3 408 . 45 GLN N N 119.78 0.1 . 409 . 45 GLN H H 7.88 0.02 . 410 . 45 GLN CA C 59.28 0.1 . 411 . 45 GLN HA H 4.19 0.02 . 412 . 45 GLN CB C 28.35 0.1 . 413 . 45 GLN CG C 34.21 0.1 . 414 . 45 GLN HG2 H 2.66 0.02 . 415 . 45 GLN HB2 H 2.32 0.02 . 416 . 45 GLN HG3 H 2.49 0.02 . 417 . 45 GLN HB3 H 2.27 0.02 . 418 . 46 LEU N N 120.13 0.1 . 419 . 46 LEU H H 8.20 0.02 . 420 . 46 LEU CA C 58.15 0.1 . 421 . 46 LEU HA H 4.13 0.02 . 422 . 46 LEU CB C 42.39 0.1 . 423 . 46 LEU CG C 26.73 0.1 . 424 . 46 LEU CD1 C 24.92 0.1 1 425 . 46 LEU CD2 C 24.92 0.1 1 426 . 46 LEU HD1 H 1.01 0.02 3 427 . 46 LEU HD2 H 1.01 0.02 3 428 . 46 LEU HB2 H 2.06 0.02 1 429 . 46 LEU HB3 H 2.06 0.02 1 430 . 47 ALA N N 122.20 0.1 . 431 . 47 ALA H H 8.38 0.02 . 432 . 47 ALA CA C 54.56 0.1 . 433 . 47 ALA HA H 4.33 0.02 . 434 . 47 ALA CB C 18.14 0.1 . 435 . 47 ALA HB H 1.64 0.02 3 436 . 48 GLN N N 119.64 0.1 . 437 . 48 GLN H H 8.66 0.02 . 438 . 48 GLN CA C 58.47 0.1 . 439 . 48 GLN HA H 4.24 0.02 . 440 . 48 GLN CB C 28.55 0.1 . 441 . 48 GLN HB2 H 2.38 0.02 1 442 . 48 GLN HB3 H 2.38 0.02 1 443 . 48 GLN CG C 34.21 0.1 . 444 . 48 GLN HG2 H 2.71 0.02 . 445 . 48 GLN HG3 H 2.55 0.02 . 446 . 49 MET N N 116.29 0.1 . 447 . 49 MET H H 7.93 0.02 . 448 . 49 MET CA C 55.95 0.1 . 449 . 49 MET HA H 4.61 0.02 . 450 . 49 MET CB C 33.35 0.1 . 451 . 49 MET CG C 32.26 0.1 . 452 . 49 MET HG2 H 2.93 0.02 . 453 . 49 MET HG3 H 2.79 0.02 . 454 . 49 MET HB2 H 2.39 0.02 . 455 . 49 MET HB3 H 2.23 0.02 . 456 . 50 GLY N N 126.26 0.1 . 457 . 50 GLY H H 7.97 0.02 . 458 . 50 GLY CA C 46.28 0.1 . 459 . 50 GLY HA3 H 4.17 0.02 . 460 . 50 GLY HA2 H 4.25 0.02 . 461 . 51 ARG N N 117.15 0.1 . 462 . 51 ARG H H 8.05 0.02 . 463 . 51 ARG CA C 55.98 0.1 . 464 . 51 ARG HA H 4.49 0.02 . 465 . 51 ARG CB C 30.82 0.1 . 466 . 51 ARG HB2 H 1.84 0.02 1 467 . 51 ARG HG2 H 2.24 0.02 1 468 . 51 ARG HB3 H 1.84 0.02 1 469 . 51 ARG HG3 H 2.24 0.02 1 470 . 53 ARG CA C 56.64 0.1 . 471 . 53 ARG CB C 30.63 0.1 . 472 . 53 ARG CG C 27.05 0.1 . 473 . 53 ARG CD C 43.07 0.1 . 474 . 54 SER N N 114.36 0.1 . 475 . 54 SER H H 7.87 0.02 . 476 . 54 SER CA C 57.17 0.1 . 477 . 54 SER HA H 4.70 0.02 . 478 . 54 SER CB C 64.43 0.1 . 479 . 54 SER HB2 H 3.99 0.02 1 480 . 54 SER HB3 H 3.99 0.02 1 481 . 55 LYS N N 120.91 0.1 . 482 . 55 LYS H H 8.29 0.02 . 483 . 55 LYS CA C 57.38 0.1 . 484 . 55 LYS HA H 4.29 0.02 . 485 . 55 LYS CB C 34.17 0.1 . 486 . 55 LYS CG C 25.66 0.1 . 487 . 55 LYS HG3 H 1.47 0.02 . 488 . 55 LYS HG2 H 1.63 0.02 . 489 . 55 LYS CD C 29.33 0.1 . 490 . 55 LYS HD3 H 1.59 0.02 . 491 . 55 LYS HD2 H 1.68 0.02 . 492 . 55 LYS CE C 42.34 0.1 . 493 . 55 LYS HE2 H 3.14 0.02 1 494 . 55 LYS HE3 H 3.14 0.02 1 495 . 55 LYS HB3 H 1.63 0.02 . 496 . 55 LYS HB2 H 1.73 0.02 . 497 . 56 ILE N N 124.69 0.1 . 498 . 56 ILE H H 9.14 0.02 . 499 . 56 ILE CA C 61.35 0.1 . 500 . 56 ILE HA H 4.40 0.02 . 501 . 56 ILE CB C 37.92 0.1 . 502 . 56 ILE HG2 H 1.05 0.02 3 503 . 56 ILE CG2 C 17.24 0.1 . 504 . 56 ILE CG1 C 27.95 0.1 . 505 . 56 ILE HD1 H 0.99 0.02 3 506 . 56 ILE CD1 C 12.56 0.1 . 507 . 56 ILE HB H 2.15 0.02 1 508 . 57 THR N N 119.21 0.1 . 509 . 57 THR H H 8.23 0.02 . 510 . 57 THR CA C 60.42 0.1 . 511 . 57 THR HA H 4.78 0.02 . 512 . 57 THR CB C 71.44 0.1 . 513 . 57 THR HB H 5.03 0.02 1 514 . 57 THR CG2 C 21.77 0.1 . 515 . 57 THR HG2 H 1.51 0.02 3 516 . 58 ASP N N 120.81 0.1 . 517 . 58 ASP H H 8.94 0.02 . 518 . 58 ASP CA C 58.15 0.1 . 519 . 58 ASP HA H 4.56 0.02 . 520 . 58 ASP CB C 41.93 0.1 . 521 . 58 ASP HB3 H 2.62 0.02 . 522 . 58 ASP HB2 H 2.75 0.02 . 523 . 59 GLU N N 117.15 0.1 . 524 . 59 GLU H H 8.61 0.02 . 525 . 59 GLU CA C 59.98 0.1 . 526 . 59 GLU HA H 4.04 0.02 . 527 . 59 GLU CB C 29.33 0.1 . 528 . 59 GLU HB2 H 2.21 0.02 . 529 . 59 GLU HB3 H 2.13 0.02 . 530 . 59 GLU CG C 36.48 0.1 . 531 . 59 GLU HG2 H 2.48 0.02 1 532 . 59 GLU HG3 H 2.48 0.02 1 533 . 60 GLN N N 119.49 0.1 . 534 . 60 GLN H H 7.74 0.02 . 535 . 60 GLN CA C 58.54 0.1 . 536 . 60 GLN HA H 4.18 0.02 . 537 . 60 GLN CB C 29.13 0.1 . 538 . 60 GLN HB2 H 2.55 0.02 . 539 . 60 GLN CG C 34.72 0.1 . 540 . 60 GLN HB3 H 2.08 0.02 . 541 . 60 GLN HE21 H 6.83 0.02 1 542 . 60 GLN HE22 H 6.83 0.02 1 543 . 60 GLN HG2 H 2.60 0.02 1 544 . 60 GLN HG3 H 2.60 0.02 1 545 . 61 LEU N N 123.27 0.1 . 546 . 61 LEU H H 8.96 0.02 . 547 . 61 LEU CA C 57.78 0.1 . 548 . 61 LEU CB C 41.36 0.1 . 549 . 61 LEU HA H 4.15 0.02 . 550 . 61 LEU HG H 1.57 0.02 . 551 . 61 LEU CD2 C 27.79 0.1 . 552 . 61 LEU HB2 H 2.36 0.02 1 553 . 61 LEU HB3 H 2.36 0.02 1 554 . 61 LEU HD1 H 1.07 0.02 3 555 . 61 LEU HD2 H 1.19 0.02 3 556 . 61 LEU CD1 C 23.23 0.1 . 557 . 62 LYS N N 119.07 0.1 . 558 . 62 LYS H H 8.75 0.02 . 559 . 62 LYS CA C 60.79 0.1 . 560 . 62 LYS HA H 3.94 0.02 . 561 . 62 LYS CB C 32.45 0.1 . 562 . 62 LYS CG C 25.66 0.1 . 563 . 62 LYS HG3 H 1.46 0.02 . 564 . 62 LYS HG2 H 1.79 0.02 . 565 . 62 LYS CD C 29.74 0.1 . 566 . 62 LYS HD2 H 1.79 0.02 1 567 . 62 LYS HD3 H 1.79 0.02 1 568 . 62 LYS CE C 41.69 0.1 . 569 . 62 LYS HE2 H 2.99 0.02 1 570 . 62 LYS HE3 H 2.99 0.02 1 571 . 62 LYS HB2 H 1.99 0.02 1 572 . 62 LYS HB3 H 1.99 0.02 1 573 . 63 GLU N N 118.64 0.1 . 574 . 63 GLU H H 7.52 0.02 . 575 . 63 GLU CA C 59.18 0.1 . 576 . 63 GLU HA H 4.23 0.02 . 577 . 63 GLU CB C 29.36 0.1 . 578 . 63 GLU HB2 H 2.27 0.02 1 579 . 63 GLU HB3 H 2.27 0.02 1 580 . 63 GLU CG C 35.75 0.1 . 581 . 63 GLU HG2 H 2.54 0.02 1 582 . 63 GLU HG3 H 2.54 0.02 1 583 . 64 LEU N N 122.41 0.1 . 584 . 64 LEU H H 7.93 0.02 . 585 . 64 LEU CA C 58.38 0.1 . 586 . 64 LEU HA H 4.20 0.02 . 587 . 64 LEU CB C 41.85 0.1 . 588 . 64 LEU HB2 H 1.96 0.02 1 589 . 64 LEU HB3 H 1.96 0.02 1 590 . 64 LEU CG C 27.14 0.1 . 591 . 64 LEU HG H 1.86 0.02 . 592 . 64 LEU HD1 H 1.06 0.02 3 593 . 64 LEU HD2 H 1.06 0.02 3 594 . 64 LEU CD1 C 24.70 0.1 1 595 . 64 LEU CD2 C 24.70 0.1 1 596 . 65 LEU N N 118.50 0.1 . 597 . 65 LEU H H 8.71 0.02 . 598 . 65 LEU CA C 58.14 0.1 . 599 . 65 LEU HA H 4.08 0.02 . 600 . 65 LEU CB C 41.40 0.1 . 601 . 65 LEU HB3 H 1.76 0.02 . 602 . 65 LEU HB2 H 2.07 0.02 . 603 . 65 LEU CG C 26.97 0.1 . 604 . 65 LEU HG H 2.02 0.02 . 605 . 65 LEU HD1 H 0.94 0.02 3 606 . 65 LEU HD2 H 0.99 0.02 3 607 . 65 LEU CD1 C 23.49 0.1 . 608 . 65 LEU CD2 C 25.62 0.1 . 609 . 66 LYS N N 118.57 0.1 . 610 . 66 LYS H H 7.70 0.02 . 611 . 66 LYS CA C 58.99 0.1 . 612 . 66 LYS HA H 4.20 0.02 . 613 . 66 LYS CB C 32.65 0.1 . 614 . 66 LYS CG C 25.20 0.1 . 615 . 66 LYS CD C 29.33 0.1 . 616 . 66 LYS HD2 H 1.85 0.02 1 617 . 66 LYS HD3 H 1.85 0.02 1 618 . 66 LYS CE C 41.93 0.1 . 619 . 66 LYS HE2 H 3.11 0.02 1 620 . 66 LYS HE3 H 3.11 0.02 1 621 . 66 LYS HB2 H 2.05 0.02 1 622 . 66 LYS HB3 H 2.05 0.02 1 623 . 66 LYS HG2 H 1.75 0.02 . 624 . 66 LYS HG3 H 1.58 0.02 . 625 . 67 ARG N N 119.47 0.1 . 626 . 67 ARG H H 7.91 0.02 . 627 . 67 ARG CA C 58.38 0.1 . 628 . 67 ARG HA H 4.35 0.02 . 629 . 67 ARG CB C 30.54 0.1 . 630 . 67 ARG HB3 H 2.03 0.02 . 631 . 67 ARG HB2 H 2.15 0.02 . 632 . 67 ARG CG C 27.40 0.1 . 633 . 67 ARG HG2 H 1.98 0.02 . 634 . 67 ARG HG3 H 1.85 0.02 . 635 . 67 ARG CD C 43.58 0.1 . 636 . 67 ARG HD2 H 3.36 0.02 1 637 . 67 ARG HD3 H 3.36 0.02 1 638 . 68 VAL N N 118.52 0.1 . 639 . 68 VAL H H 8.15 0.02 . 640 . 68 VAL CA C 64.39 0.1 . 641 . 68 VAL HA H 4.09 0.02 . 642 . 68 VAL CB C 32.09 0.1 . 643 . 68 VAL HB H 2.24 0.02 1 644 . 68 VAL CG1 C 21.39 0.1 1 645 . 68 VAL CG2 C 21.39 0.1 1 646 . 68 VAL HG1 H 1.04 0.02 3 647 . 68 VAL HG2 H 1.04 0.02 3 648 . 69 ALA N N 123.68 0.1 . 649 . 69 ALA H H 8.14 0.02 . 650 . 69 ALA CA C 53.51 0.1 . 651 . 69 ALA HA H 4.34 0.02 . 652 . 69 ALA HB H 1.54 0.02 3 653 . 69 ALA CB C 19.03 0.1 . 654 . 70 GLY N N 124.60 0.1 . 655 . 70 GLY H H 8.00 0.02 . 656 . 70 GLY CA C 45.47 0.1 . 657 . 70 GLY HA3 H 4.04 0.02 . 658 . 70 GLY HA2 H 4.17 0.02 . 659 . 71 LYS N N 121.09 0.1 . 660 . 71 LYS H H 8.00 0.02 . 661 . 71 LYS CA C 56.48 0.1 . 662 . 71 LYS HA H 4.44 0.02 . 663 . 71 LYS CB C 32.82 0.1 . 664 . 71 LYS HB2 H 1.98 0.02 1 665 . 71 LYS HB3 H 1.98 0.02 1 666 . 71 LYS CG C 24.45 0.1 . 667 . 71 LYS HG2 H 1.57 0.02 1 668 . 71 LYS HG3 H 1.57 0.02 1 669 . 71 LYS CD C 28.92 0.1 . 670 . 71 LYS HD2 H 1.83 0.02 1 671 . 71 LYS HD3 H 1.83 0.02 1 672 . 71 LYS CE C 42.17 0.1 . 673 . 71 LYS HE2 H 3.14 0.02 1 674 . 71 LYS HE3 H 3.14 0.02 1 675 . 72 LYS N N 122.83 0.1 . 676 . 72 LYS H H 8.35 0.02 . 677 . 72 LYS CA C 56.45 0.1 . 678 . 72 LYS HA H 4.44 0.02 . 679 . 72 LYS CB C 32.87 0.1 . stop_ save_