data_4674 #Corrected using PDB structure: 1EIJA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 9 K CB 32.20 40.35 # 51 R CB 30.75 37.74 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 31 T N 123.13 112.25 # 50 G N 125.70 108.31 # 70 G N 124.04 112.91 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.15 -0.42 -0.07 N/A -0.56 -0.10 # #bmr4674.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4674.str file): #HA CA CB CO N HN #N/A -0.25 -0.25 N/A -0.56 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.21 +/-0.19 N/A +/-0.37 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.727 0.944 0.989 N/A 0.304 0.274 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.151 0.837 0.760 N/A 1.414 0.353 # ####################### # 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 ; 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_ _BMRB_accession_number 4674 _BMRB_flat_file_name bmr4674.str _Entry_type new _Submission_date 2000-02-28 _Accession_date 2000-02-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structural Proteomics of an archaeon ; _Citation_status published _Citation_type journal _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 _Page_first 903 _Page_last 909 _Year 2000 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_mt1615 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mt1615 _Name_variant . _Abbreviation_common mt1615 _Mol_thiol_state 'not present' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 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 1EIJ "A Chain A, Nmr Ensemble Of MethanobacteriumThermoautotrophicum Protein 1615" 100.00 80 100 100 3e-36 GenBank AAB86088.1 "conserved protein [Methanothermobacterthermautotrophicus str. Delta H]" 72.07 111 100 100 3e-36 PIR G69082 "conserved hypothetical protein MTH1615 -Methanobacterium thermoautotrophicum (strain Delta H)" 72.07 111 100 100 3e-36 REF NP_276727.1 "conserved protein [Methanothermobacterthermautotrophicus]" 72.07 111 100 100 3e-36 SWISS-PROT O27652 "DNBP_METTH DNA-binding protein MTH1615" 72.07 111 100 100 3e-36 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 . 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 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mt1615 1.7 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H2O H 1 protons ppm 4.772 internal direct cylindrical internal parallel_to_Bo . urea N 15 nitrogen ppm 78.98 external_to_the_sample direct cylindrical external_to_the_sample parallel_to_Bo . "sodium acetate" C 13 'methyl carbon' ppm 25.84 external_to_the_sample direct spherical external_to_the_sample parallel_to_Bo . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $mt1615 stop_ _Sample_conditions_label $ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name mt1615 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 3 4 GLN CG C 33.71 0.1 . 4 5 LEU H H 8.23 0.02 . 5 5 LEU CA C 57.10 0.1 . 6 5 LEU HA H 4.32 0.02 . 7 5 LEU CB C 41.69 0.1 . 8 5 LEU HB3 H 1.78 0.02 . 9 5 LEU CG C 26.72 0.1 . 10 5 LEU CD2 C 24.36 0.1 . 11 5 LEU CD1 C 23.47 0.1 . 12 5 LEU HB2 H 1.89 0.02 . 13 6 GLU N N 119.93 0.1 . 14 6 GLU H H 8.37 0.02 . 15 6 GLU CA C 58.62 0.1 . 16 6 GLU HA H 4.21 0.02 . 17 6 GLU CB C 29.57 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 57.45 0.1 . 23 8 GLN CB C 31.92 0.1 . 24 8 GLN CG C 33.80 0.1 . 25 9 LYS N N 120.00 0.1 . 26 9 LYS H H 8.24 0.02 . 27 9 LYS CA C 59.89 0.1 . 28 9 LYS HA H 4.34 0.02 . 29 9 LYS CB C 32.02 0.1 . 30 9 LYS HB3 H 2.30 0.02 . 31 9 LYS CG C 24.85 0.1 . 32 9 LYS CD C 29.24 0.1 . 33 9 LYS CE C 41.44 0.1 . 34 9 LYS HB2 H 2.57 0.02 . 35 10 LYS N N 117.99 0.1 . 36 10 LYS H H 8.13 0.02 . 37 10 LYS CA C 59.52 0.1 . 38 10 LYS HA H 4.11 0.02 . 39 10 LYS CB C 32.04 0.1 . 40 10 LYS CG C 24.85 0.1 . 41 10 LYS CD C 29.00 0.1 . 42 10 LYS CE C 42.00 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 117.51 0.1 . 48 11 GLN H H 7.92 0.02 . 49 11 GLN CA C 58.57 0.1 . 50 11 GLN HA H 4.19 0.02 . 51 11 GLN CB C 28.20 0.1 . 52 11 GLN CG C 26.85 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 119.86 0.1 . 58 12 ILE H H 8.08 0.02 . 59 12 ILE CA C 64.41 0.1 . 60 12 ILE HA H 4.33 0.02 . 61 12 ILE CB C 37.79 0.1 . 62 12 ILE HG2 H 1.05 0.02 3 63 12 ILE CG2 C 17.46 0.1 . 64 12 ILE CG1 C 28.44 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 13.01 0.1 . 69 12 ILE HB H 2.16 0.02 1 70 13 MET N N 117.72 0.1 . 71 13 MET H H 8.35 0.02 . 72 13 MET CA C 57.28 0.1 . 73 13 MET HA H 4.40 0.02 . 74 13 MET CB C 31.44 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 32.49 0.1 . 78 14 MET N N 115.09 0.1 . 79 14 MET H H 7.83 0.02 . 80 14 MET CA C 57.29 0.1 . 81 14 MET HA H 4.35 0.02 . 82 14 MET CB C 31.92 0.1 . 83 14 MET CG C 31.92 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 115.98 0.1 . 89 15 GLN H H 7.76 0.02 . 90 15 GLN CA C 57.24 0.1 . 91 15 GLN HA H 4.39 0.02 . 92 15 GLN CB C 30.70 0.1 . 93 15 GLN CG C 33.47 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 99 16 ILE H H 7.89 0.02 . 100 16 ILE CA C 62.30 0.1 . 101 16 ILE HA H 4.67 0.02 . 102 16 ILE CB C 39.60 0.1 . 103 16 ILE CG2 C 17.34 0.1 . 104 16 ILE CG1 C 26.07 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 14.97 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 119.72 0.1 . 112 17 LEU H H 7.56 0.02 . 113 17 LEU CA C 53.57 0.1 . 114 17 LEU HA H 5.25 0.02 . 115 17 LEU CB C 44.77 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 26.97 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 23.67 0.1 1 123 17 LEU CD2 C 23.67 0.1 1 124 18 THR N N 111.82 0.1 . 125 18 THR H H 8.16 0.02 . 126 18 THR CA C 60.60 0.1 . 127 18 THR HA H 4.61 0.02 . 128 18 THR CB C 68.43 0.1 . 129 18 THR HB H 5.06 0.02 1 130 18 THR CG2 C 23.75 0.1 . 131 18 THR HG2 H 1.51 0.02 3 132 19 PRO CD C 50.26 0.1 . 133 19 PRO CA C 65.78 0.1 . 134 19 PRO HA H 4.26 0.02 . 135 19 PRO CB C 31.52 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 27.78 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 117.51 0.1 . 144 20 GLU H H 9.38 0.02 . 145 20 GLU CA C 60.30 0.1 . 146 20 GLU HA H 4.19 0.02 . 147 20 GLU CB C 28.95 0.1 . 148 20 GLU CG C 36.77 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 123.49 0.1 . 154 21 ALA H H 7.64 0.02 . 155 21 ALA CA C 54.39 0.1 . 156 21 ALA HA H 4.48 0.02 . 157 21 ALA CB C 18.90 0.1 . 158 21 ALA HB H 1.57 0.02 3 159 22 ARG N N 117.08 0.1 . 160 22 ARG H H 8.54 0.02 . 161 22 ARG CA C 60.18 0.1 . 162 22 ARG HA H 3.95 0.02 . 163 22 ARG CB C 29.87 0.1 . 164 22 ARG CG C 28.98 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 43.55 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 116.16 0.1 . 173 23 SER H H 8.39 0.02 . 174 23 SER CA C 61.70 0.1 . 175 23 SER HA H 4.36 0.02 . 176 23 SER CB C 62.57 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 123.13 0.1 . 180 24 ARG H H 7.88 0.02 . 181 24 ARG CA C 59.59 0.1 . 182 24 ARG HA H 4.20 0.02 . 183 24 ARG CB C 29.00 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 27.05 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 41.44 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 118.22 0.1 . 193 25 LEU H H 7.94 0.02 . 194 25 LEU CA C 58.34 0.1 . 195 25 LEU HA H 4.13 0.02 . 196 25 LEU CB C 40.88 0.1 . 197 25 LEU CG C 28.92 0.1 . 198 25 LEU CD2 C 25.37 0.1 . 199 25 LEU CD1 C 23.39 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 121.00 0.1 . 205 26 ALA H H 8.31 0.02 . 206 26 ALA CA C 54.94 0.1 . 207 26 ALA HA H 4.19 0.02 . 208 26 ALA CB C 17.67 0.1 . 209 26 ALA HB H 1.64 0.02 3 210 27 ASN N N 116.09 0.1 . 211 27 ASN H H 8.02 0.02 . 212 27 ASN CA C 55.76 0.1 . 213 27 ASN HA H 4.69 0.02 . 214 27 ASN CB C 38.61 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 122.35 0.1 . 218 28 LEU H H 8.24 0.02 . 219 28 LEU CA C 56.66 0.1 . 220 28 LEU HA H 4.37 0.02 . 221 28 LEU CB C 42.40 0.1 . 222 28 LEU CG C 26.72 0.1 . 223 28 LEU CD1 C 24.55 0.1 1 224 28 LEU CD2 C 24.55 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 119.72 0.1 . 230 29 ARG H H 8.30 0.02 . 231 29 ARG CA C 58.68 0.1 . 232 29 ARG HA H 3.68 0.02 . 233 29 ARG CB C 30.09 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 28.19 0.1 . 237 29 ARG CD C 42.98 0.1 . 238 29 ARG HD3 H 3.33 0.02 . 239 29 ARG HD2 H 3.50 0.02 . 241 30 LEU H H 7.29 0.02 . 242 30 LEU CA C 56.93 0.1 . 243 30 LEU HA H 4.28 0.02 . 244 30 LEU CB C 41.99 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 26.56 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 24.77 0.1 . 251 30 LEU CD1 C 22.17 0.1 . 252 31 THR N N 123.13 0.1 . 253 31 THR H H 7.38 0.02 . 254 31 THR CA C 61.66 0.1 . 255 31 THR HA H 4.75 0.02 . 256 31 THR CB C 70.46 0.1 . 257 31 THR HB H 4.37 0.02 1 258 31 THR CG2 C 21.85 0.1 . 259 31 THR HG2 H 1.38 0.02 3 260 32 ARG N N 121.00 0.1 . 261 32 ARG H H 8.67 0.02 . 262 32 ARG CA C 53.20 0.1 . 263 32 ARG HA H 5.19 0.02 . 264 32 ARG CB C 31.20 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 25.52 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 43.33 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 50.09 0.1 . 274 33 PRO CA C 65.86 0.1 . 275 33 PRO HA H 4.40 0.02 . 276 33 PRO CB C 30.67 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 27.21 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 117.37 0.1 . 285 34 ASP H H 8.69 0.02 . 286 34 ASP CA C 56.37 0.1 . 287 34 ASP HA H 4.61 0.02 . 288 34 ASP CB C 39.24 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 122.14 0.1 . 292 35 PHE H H 7.76 0.02 . 293 35 PHE CA C 58.86 0.1 . 294 35 PHE HA H 4.69 0.02 . 295 35 PHE CB C 39.46 0.1 . 296 35 PHE CD1 C 131.21 0.1 1 297 35 PHE HD1 H 7.28 0.02 1 298 35 PHE CD2 C 131.21 0.1 1 299 35 PHE HD2 H 7.28 0.02 1 300 35 PHE CE1 C 131.49 0.1 1 301 35 PHE HE1 H 7.40 0.02 1 302 35 PHE CE2 C 131.49 0.1 1 303 35 PHE HE2 H 7.40 0.02 1 304 35 PHE CZ C 119.98 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 117.65 0.1 . 309 36 VAL H H 7.99 0.02 . 310 36 VAL CA C 67.49 0.1 . 311 36 VAL HA H 3.42 0.02 . 312 36 VAL CB C 31.12 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 21.68 0.1 . 316 36 VAL CG2 C 24.05 0.1 . 317 36 VAL HB H 2.16 0.02 1 318 37 GLU N N 119.43 0.1 . 319 37 GLU H H 8.16 0.02 . 320 37 GLU CA C 59.56 0.1 . 321 37 GLU CB C 29.24 0.1 . 322 37 GLU HA H 4.30 0.02 . 323 37 GLU CG C 35.75 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 116.44 0.1 . 329 38 GLN H H 7.57 0.02 . 330 38 GLN CA C 58.66 0.1 . 331 38 GLN HA H 4.16 0.02 . 332 38 GLN CB C 28.27 0.1 . 333 38 GLN CG C 33.63 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 120.71 0.1 . 339 39 ILE H H 8.04 0.02 . 340 39 ILE CA C 62.62 0.1 . 341 39 ILE HA H 3.80 0.02 . 342 39 ILE CB C 35.90 0.1 . 343 39 ILE CG2 C 17.21 0.1 . 344 39 ILE CG1 C 27.19 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 10.76 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 119.79 0.1 . 352 40 GLU H H 9.00 0.02 . 353 40 GLU CA C 60.54 0.1 . 354 40 GLU HA H 3.85 0.02 . 355 40 GLU CB C 29.72 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 37.68 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 117.84 0.1 . 362 41 LEU H H 8.01 0.02 . 363 41 LEU CA C 57.41 0.1 . 364 41 LEU HA H 4.16 0.02 . 365 41 LEU CB C 41.17 0.1 . 366 41 LEU CG C 26.72 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 23.31 0.1 1 371 41 LEU CD2 C 23.31 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 118.72 0.1 . 375 42 GLN H H 7.80 0.02 . 376 42 GLN CA C 58.76 0.1 . 377 42 GLN HA H 4.19 0.02 . 378 42 GLN CB C 28.10 0.1 . 379 42 GLN CG C 33.71 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 120.22 0.1 . 385 43 LEU H H 8.60 0.02 . 386 43 LEU CA C 57.89 0.1 . 387 43 LEU HA H 4.10 0.02 . 388 43 LEU CB C 41.56 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 26.23 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 22.56 0.1 1 396 43 LEU CD2 C 22.56 0.1 1 397 44 ILE N N 118.72 0.1 . 398 44 ILE H H 8.44 0.02 . 399 44 ILE CA C 65.24 0.1 . 400 44 ILE HA H 3.71 0.02 . 401 44 ILE CB C 37.55 0.1 . 402 44 ILE CG2 C 16.89 0.1 . 403 44 ILE CG1 C 29.16 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 13.12 0.1 . 407 44 ILE HG2 H 1.02 0.02 3 408 45 GLN N N 119.22 0.1 . 409 45 GLN H H 7.88 0.02 . 410 45 GLN CA C 59.03 0.1 . 411 45 GLN HA H 4.19 0.02 . 412 45 GLN CB C 28.10 0.1 . 413 45 GLN CG C 33.96 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 119.57 0.1 . 419 46 LEU H H 8.20 0.02 . 420 46 LEU CA C 57.90 0.1 . 421 46 LEU HA H 4.13 0.02 . 422 46 LEU CB C 42.14 0.1 . 423 46 LEU CG C 26.48 0.1 . 424 46 LEU CD1 C 24.67 0.1 1 425 46 LEU CD2 C 24.67 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 121.64 0.1 . 431 47 ALA H H 8.38 0.02 . 432 47 ALA CA C 54.31 0.1 . 433 47 ALA HA H 4.33 0.02 . 435 47 ALA HB H 1.64 0.02 3 436 48 GLN N N 119.08 0.1 . 437 48 GLN H H 8.66 0.02 . 438 48 GLN CA C 58.22 0.1 . 439 48 GLN HA H 4.24 0.02 . 440 48 GLN CB C 28.30 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 33.96 0.1 . 444 48 GLN HG2 H 2.71 0.02 . 445 48 GLN HG3 H 2.55 0.02 . 447 49 MET H H 7.93 0.02 . 449 49 MET HA H 4.61 0.02 . 451 49 MET CG C 32.01 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 . 457 50 GLY H H 7.97 0.02 . 458 50 GLY CA C 46.03 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 116.59 0.1 . 462 51 ARG H H 8.05 0.02 . 463 51 ARG CA C 55.73 0.1 . 464 51 ARG HA H 4.49 0.02 . 465 51 ARG CB C 30.57 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 56.39 0.1 . 471 53 ARG CB C 30.38 0.1 . 472 53 ARG CG C 26.80 0.1 . 473 53 ARG CD C 42.82 0.1 . 474 54 SER N N 113.80 0.1 . 475 54 SER H H 7.87 0.02 . 476 54 SER CA C 56.92 0.1 . 477 54 SER HA H 4.70 0.02 . 478 54 SER CB C 64.18 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 120.35 0.1 . 482 55 LYS H H 8.29 0.02 . 483 55 LYS CA C 57.13 0.1 . 484 55 LYS HA H 4.29 0.02 . 485 55 LYS CB C 33.92 0.1 . 486 55 LYS CG C 25.41 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 29.08 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 42.09 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 124.13 0.1 . 498 56 ILE H H 9.14 0.02 . 499 56 ILE CA C 61.10 0.1 . 500 56 ILE HA H 4.40 0.02 . 501 56 ILE CB C 37.67 0.1 . 502 56 ILE HG2 H 1.05 0.02 3 503 56 ILE CG2 C 16.99 0.1 . 504 56 ILE CG1 C 27.70 0.1 . 505 56 ILE HD1 H 0.99 0.02 3 506 56 ILE CD1 C 12.31 0.1 . 507 56 ILE HB H 2.15 0.02 1 508 57 THR N N 118.65 0.1 . 509 57 THR H H 8.23 0.02 . 510 57 THR CA C 60.17 0.1 . 511 57 THR HA H 4.78 0.02 . 512 57 THR CB C 71.19 0.1 . 513 57 THR HB H 5.03 0.02 1 514 57 THR CG2 C 21.52 0.1 . 515 57 THR HG2 H 1.51 0.02 3 516 58 ASP N N 120.25 0.1 . 517 58 ASP H H 8.94 0.02 . 518 58 ASP CA C 57.90 0.1 . 519 58 ASP HA H 4.56 0.02 . 520 58 ASP CB C 41.68 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 116.59 0.1 . 524 59 GLU H H 8.61 0.02 . 525 59 GLU CA C 59.73 0.1 . 526 59 GLU HA H 4.04 0.02 . 527 59 GLU CB C 29.08 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 36.23 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 118.93 0.1 . 534 60 GLN H H 7.74 0.02 . 535 60 GLN CA C 58.29 0.1 . 536 60 GLN HA H 4.18 0.02 . 537 60 GLN CB C 28.88 0.1 . 538 60 GLN HB2 H 2.55 0.02 . 539 60 GLN CG C 34.47 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 122.71 0.1 . 546 61 LEU H H 8.96 0.02 . 547 61 LEU CA C 57.53 0.1 . 548 61 LEU CB C 41.11 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 27.54 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 22.98 0.1 . 557 62 LYS N N 118.51 0.1 . 558 62 LYS H H 8.75 0.02 . 559 62 LYS CA C 60.54 0.1 . 560 62 LYS HA H 3.94 0.02 . 561 62 LYS CB C 32.20 0.1 . 562 62 LYS CG C 25.41 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 29.49 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 41.44 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 118.08 0.1 . 574 63 GLU H H 7.52 0.02 . 575 63 GLU CA C 58.93 0.1 . 576 63 GLU HA H 4.23 0.02 . 577 63 GLU CB C 29.11 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 35.50 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 121.85 0.1 . 584 64 LEU H H 7.93 0.02 . 585 64 LEU CA C 58.13 0.1 . 586 64 LEU HA H 4.20 0.02 . 587 64 LEU CB C 41.60 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 26.89 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 24.45 0.1 1 595 64 LEU CD2 C 24.45 0.1 1 596 65 LEU N N 117.94 0.1 . 597 65 LEU H H 8.71 0.02 . 598 65 LEU CA C 57.89 0.1 . 599 65 LEU HA H 4.08 0.02 . 600 65 LEU CB C 41.15 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 26.72 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 23.24 0.1 . 608 65 LEU CD2 C 25.37 0.1 . 609 66 LYS N N 118.01 0.1 . 610 66 LYS H H 7.70 0.02 . 611 66 LYS CA C 58.74 0.1 . 612 66 LYS HA H 4.20 0.02 . 613 66 LYS CB C 32.40 0.1 . 614 66 LYS CG C 24.95 0.1 . 615 66 LYS CD C 29.08 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 41.68 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 118.91 0.1 . 626 67 ARG H H 7.91 0.02 . 627 67 ARG CA C 58.13 0.1 . 628 67 ARG HA H 4.35 0.02 . 630 67 ARG HB3 H 2.03 0.02 . 631 67 ARG HB2 H 2.15 0.02 . 632 67 ARG CG C 27.15 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 43.33 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 117.96 0.1 . 639 68 VAL H H 8.15 0.02 . 640 68 VAL CA C 64.14 0.1 . 641 68 VAL HA H 4.09 0.02 . 642 68 VAL CB C 31.84 0.1 . 643 68 VAL HB H 2.24 0.02 1 644 68 VAL CG1 C 21.14 0.1 1 645 68 VAL CG2 C 21.14 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 123.12 0.1 . 649 69 ALA H H 8.14 0.02 . 650 69 ALA CA C 53.26 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 18.78 0.1 . 655 70 GLY H H 8.00 0.02 . 657 70 GLY HA3 H 4.04 0.02 . 658 70 GLY HA2 H 4.17 0.02 . 660 71 LYS H H 8.00 0.02 . 662 71 LYS HA H 4.44 0.02 . 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 24.20 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 28.67 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 41.92 0.1 . 673 71 LYS HE2 H 3.14 0.02 1 674 71 LYS HE3 H 3.14 0.02 1 676 72 LYS H H 8.35 0.02 . 678 72 LYS HA H 4.44 0.02 . stop_ save_