data_5620 #Corrected using PDB structure: 1NE3A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 4 A HA 4.55 5.46 # 16 T HA 4.40 3.63 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 46 P CB 35.03 29.84 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 -0.68 0.03 -0.66 -0.19 -0.14 # #bmr5620.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5620.str file): #HA CA CB CO N HN #N/A -0.33 -0.33 -0.66 -0.19 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.22 +/-0.18 +/-0.17 +/-0.51 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.760 0.959 0.993 0.688 0.734 0.309 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.160 0.894 0.692 0.642 1.903 0.363 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment for ribosomal protein S28E ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bin . . 2 Yee Adelinda . . 3 Arrowsmith Cheryl . . stop_ _BMRB_accession_number 5620 _BMRB_flat_file_name bmr5620.str _Entry_type new _Submission_date 2002-12-10 _Accession_date 2002-12-10 _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' 387 '15N chemical shifts' 58 '13C chemical shifts' 281 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of ribosomal protein S28E from Methanobacterium Thermoautotrophicum ; _Citation_status published _Citation_type "BMRB only" _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 Adelinda . . 3 Arrowsmith Cheryl . . stop_ _Journal_abbreviation ? _Journal_volume ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "ribosomal protein S28E" stop_ save_ ################################## # Molecular system description # ################################## save_system_RS28_METTH _Saveframe_category molecular_system _Mol_system_name "ribosomal protein S28E" _Abbreviation_common RS28_METTH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mth0256 $mth0256 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function "ribosomal protein S28E" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1NE3 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_mth0256 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "ribosomal protein S28E" _Name_variant . _Abbreviation_common S28E _Molecular_mass 7666 _Mol_thiol_state 'all other bound' ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MDDATPAEVIEVLKRTGMTG EVMQVKCRILDGRDKGRILT RNVMGPIREGDILMLLDTIR EAKEIRTP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ASP 4 ALA 5 THR 6 PRO 7 ALA 8 GLU 9 VAL 10 ILE 11 GLU 12 VAL 13 LEU 14 LYS 15 ARG 16 THR 17 GLY 18 MET 19 THR 20 GLY 21 GLU 22 VAL 23 MET 24 GLN 25 VAL 26 LYS 27 CYS 28 ARG 29 ILE 30 LEU 31 ASP 32 GLY 33 ARG 34 ASP 35 LYS 36 GLY 37 ARG 38 ILE 39 LEU 40 THR 41 ARG 42 ASN 43 VAL 44 MET 45 GLY 46 PRO 47 ILE 48 ARG 49 GLU 50 GLY 51 ASP 52 ILE 53 LEU 54 MET 55 LEU 56 LEU 57 ASP 58 THR 59 ILE 60 ARG 61 GLU 62 ALA 63 LYS 64 GLU 65 ILE 66 ARG 67 THR 68 PRO stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-03 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 1NE3 "A Chain A, Solution Structure Of RibosomalProtein S28e From Methanobacterium Thermoautotrophicum" 100.00 68 100 100 1e-31 GenBank AAB84762.1 "ribosomal protein S28[Methanothermobacter thermautotrophicus str. Delta H]" 100.00 68 100 100 1e-31 PIR B69132 "ribosomal protein S28 - Methanobacteriumthermoautotrophicum (strain Delta H)" 100.00 68 100 100 1e-31 REF NP_275399.1 "ribosomal protein S28[Methanothermobacter thermautotrophicus]" 100.00 68 100 100 1e-31 SWISS-PROT O26356 "RS28_METTH 30S ribosomal protein S28E" 100.00 68 100 100 1e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mth0256 'Methanothermobacter thermoautotrophicus' 145262 Archaea Euryarchaeota 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_type _Vector_name $mth0256 '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 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mth0256 1 MM "[U-13C; U-15N]" NaCl 450 mM . Na2PO4 25 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version ? loop_ _Task "peak assignment" stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.95 loop_ _Task "peak assignment" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N HSQC HNCO CBCA(CO)NH HNCACB HNHA CC(CO)NH-TOCSY HCC(C))NH-TOCSY HCCH-COSY HCCH-TOCSY 15N-edited NOESY-HSQC 13C-edited NOESY-HSQC ; _Details ; 13C-edited NOESY and 15N-edited NOESY were calibrated to obtain accurate peakposition for structure calculation. ; save_ ####################### # Sample conditions # ####################### save_cond_set1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a 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 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 # # # # 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name mth0256 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 1 1 MET CA C 55.57 0.5 1 2 1 MET HA H 4.43 0.05 1 3 1 MET CB C 31.87 0.5 1 4 1 MET HB2 H 2.48 0.05 2 5 1 MET HB3 H 2.39 0.05 2 6 1 MET CG C 32.77 0.5 1 7 1 MET HG2 H 2.04 0.05 2 8 1 MET HG3 H 1.92 0.05 2 9 1 MET HE H 2.00 0.05 1 10 1 MET CE C 16.87 0.5 1 11 2 ASP H H 8.27 0.05 1 12 2 ASP CA C 55.17 0.5 1 13 2 ASP HA H 4.54 0.05 1 14 2 ASP CB C 41.17 0.5 1 15 2 ASP HB2 H 2.70 0.05 2 16 2 ASP HB3 H 2.59 0.05 2 17 2 ASP C C 175.44 0.5 1 18 3 ASP N N 118.61 0.5 1 19 3 ASP H H 8.26 0.05 1 20 3 ASP CA C 54.27 0.5 1 21 3 ASP HA H 4.63 0.05 1 22 3 ASP CB C 41.07 0.5 1 23 3 ASP HB2 H 2.75 0.05 2 24 3 ASP HB3 H 2.64 0.05 2 25 3 ASP C C 174.84 0.5 1 26 4 ALA N N 122.91 0.5 1 27 4 ALA H H 7.88 0.05 1 28 4 ALA CA C 51.67 0.5 1 29 4 ALA HA H 4.59 0.05 1 30 4 ALA HB H 1.22 0.05 1 31 4 ALA CB C 20.87 0.5 1 32 4 ALA C C 176.24 0.5 1 33 5 THR N N 118.81 0.5 1 34 5 THR H H 8.78 0.05 1 35 5 THR CA C 59.57 0.5 1 36 5 THR HA H 4.76 0.05 1 37 5 THR CB C 71.87 0.5 1 38 5 THR HB H 3.94 0.05 1 39 5 THR HG2 H 1.32 0.05 1 40 5 THR CG2 C 21.77 0.5 1 41 6 PRO CD C 50.17 0.5 1 42 6 PRO CA C 62.67 0.5 1 43 6 PRO HA H 4.83 0.05 1 44 6 PRO CB C 34.57 0.5 1 45 6 PRO HB2 H 2.42 0.05 2 46 6 PRO HB3 H 2.17 0.05 2 47 6 PRO CG C 24.97 0.5 1 48 6 PRO HG2 H 1.95 0.05 1 49 6 PRO HG3 H 1.95 0.05 1 50 6 PRO HD2 H 3.59 0.05 2 51 6 PRO HD3 H 3.52 0.05 2 52 6 PRO C C 175.94 0.5 1 53 7 ALA N N 124.31 0.5 1 54 7 ALA H H 9.18 0.05 1 55 7 ALA CA C 50.77 0.5 1 56 7 ALA HA H 5.10 0.05 1 57 7 ALA HB H 1.07 0.05 1 58 7 ALA CB C 23.07 0.5 1 59 7 ALA C C 173.94 0.5 1 60 8 GLU N N 121.81 0.5 1 61 8 GLU H H 8.73 0.05 1 62 8 GLU CA C 53.87 0.5 1 63 8 GLU HA H 4.98 0.05 1 64 8 GLU CB C 32.97 0.5 1 65 8 GLU HB2 H 1.94 0.05 1 66 8 GLU HB3 H 1.94 0.05 1 67 8 GLU CG C 35.77 0.5 1 68 8 GLU HG2 H 2.05 0.05 1 69 8 GLU HG3 H 2.05 0.05 1 70 8 GLU C C 176.44 0.5 1 71 9 VAL N N 126.71 0.5 1 72 9 VAL H H 9.34 0.05 1 73 9 VAL CA C 64.27 0.5 1 74 9 VAL HA H 3.94 0.05 1 75 9 VAL CB C 31.27 0.5 1 76 9 VAL HB H 2.31 0.05 1 77 9 VAL HG1 H 0.90 0.05 2 78 9 VAL HG2 H 0.71 0.05 2 79 9 VAL CG1 C 22.17 0.5 1 80 9 VAL CG2 C 21.87 0.5 1 81 9 VAL C C 176.24 0.5 1 82 10 ILE N N 125.41 0.5 1 83 10 ILE H H 9.17 0.05 1 84 10 ILE CA C 61.17 0.5 1 85 10 ILE HA H 4.63 0.05 1 86 10 ILE CB C 39.37 0.5 1 87 10 ILE HB H 2.00 0.05 1 88 10 ILE HG2 H 0.91 0.05 1 89 10 ILE CG2 C 17.87 0.5 1 90 10 ILE CG1 C 26.67 0.5 1 91 10 ILE HG12 H 1.29 0.05 2 92 10 ILE HG13 H 0.85 0.05 2 93 10 ILE HD1 H 0.83 0.05 1 94 10 ILE CD1 C 13.97 0.5 1 95 10 ILE C C 174.94 0.5 1 96 11 GLU N N 120.31 0.5 1 97 11 GLU H H 7.56 0.05 1 98 11 GLU CA C 56.47 0.5 1 99 11 GLU HA H 4.56 0.05 1 100 11 GLU CB C 34.07 0.5 1 101 11 GLU HB2 H 2.04 0.05 2 102 11 GLU HB3 H 1.78 0.05 2 103 11 GLU CG C 36.37 0.5 1 104 11 GLU HG2 H 2.28 0.05 2 105 11 GLU HG3 H 1.98 0.05 2 106 11 GLU C C 173.74 0.5 1 107 12 VAL N N 127.21 0.5 1 108 12 VAL H H 9.17 0.05 1 109 12 VAL CA C 62.27 0.5 1 110 12 VAL HA H 4.27 0.05 1 111 12 VAL CB C 32.47 0.5 1 112 12 VAL HB H 2.06 0.05 1 113 12 VAL HG1 H 0.85 0.05 2 114 12 VAL HG2 H 0.76 0.05 2 115 12 VAL CG1 C 21.67 0.5 1 116 12 VAL CG2 C 20.87 0.5 1 117 12 VAL C C 174.84 0.5 1 118 13 LEU N N 128.81 0.5 1 119 13 LEU H H 8.83 0.05 1 120 13 LEU CA C 55.47 0.5 1 121 13 LEU HA H 4.47 0.05 1 122 13 LEU CB C 42.47 0.5 1 123 13 LEU HB2 H 1.65 0.05 2 124 13 LEU HB3 H 1.56 0.05 2 125 13 LEU CG C 27.67 0.5 1 126 13 LEU HG H 1.50 0.05 1 127 13 LEU HD1 H 0.81 0.05 2 128 13 LEU HD2 H 0.79 0.05 2 129 13 LEU CD1 C 25.37 0.5 1 130 13 LEU CD2 C 23.57 0.5 1 131 13 LEU C C 176.14 0.5 1 132 14 LYS N N 119.41 0.5 1 133 14 LYS H H 8.07 0.05 1 134 14 LYS CA C 56.07 0.5 1 135 14 LYS HA H 4.52 0.05 1 136 14 LYS CB C 33.87 0.5 1 137 14 LYS HB2 H 1.89 0.05 2 138 14 LYS HB3 H 1.74 0.05 2 139 14 LYS CG C 24.67 0.5 1 140 14 LYS HG2 H 1.37 0.05 1 141 14 LYS HG3 H 1.37 0.05 1 142 14 LYS CD C 29.37 0.5 1 143 14 LYS HD2 H 1.67 0.05 1 144 14 LYS HD3 H 1.67 0.05 1 145 14 LYS CE C 41.97 0.5 1 146 14 LYS HE2 H 2.97 0.05 1 147 14 LYS HE3 H 2.97 0.05 1 148 14 LYS C C 175.04 0.5 1 149 15 ARG N N 123.21 0.5 1 150 15 ARG H H 8.55 0.05 1 151 15 ARG CA C 55.57 0.5 1 152 15 ARG HA H 4.46 0.05 1 153 15 ARG CB C 30.97 0.5 1 154 15 ARG HB2 H 1.84 0.05 2 155 15 ARG HB3 H 1.75 0.05 2 156 15 ARG CG C 27.27 0.5 1 157 15 ARG HG2 H 1.62 0.05 2 158 15 ARG HG3 H 1.58 0.05 2 159 15 ARG CD C 43.47 0.5 1 160 15 ARG HD2 H 3.19 0.05 1 161 15 ARG HD3 H 3.19 0.05 1 162 15 ARG C C 174.54 0.5 1 163 16 THR N N 115.81 0.5 1 164 16 THR H H 8.02 0.05 1 165 16 THR CA C 58.67 0.5 1 166 16 THR HA H 4.44 0.05 1 167 16 THR CB C 70.67 0.5 1 168 16 THR HB H 4.08 0.05 1 169 16 THR HG2 H 1.17 0.05 1 170 16 THR CG2 C 21.07 0.5 1 171 18 MET CA C 56.07 0.5 1 172 18 MET HA H 4.51 0.05 1 173 18 MET CB C 32.27 0.5 1 174 18 MET HB2 H 2.62 0.05 2 175 18 MET HB3 H 2.54 0.05 2 176 18 MET CG C 33.07 0.5 1 177 18 MET HG2 H 2.13 0.05 2 178 18 MET HG3 H 2.05 0.05 2 179 18 MET HE H 2.09 0.05 1 180 18 MET CE C 16.87 0.5 1 181 21 GLU CA C 56.67 0.5 1 182 21 GLU HA H 4.31 0.05 1 183 21 GLU CB C 30.17 0.5 1 184 21 GLU HB2 H 2.11 0.05 2 185 21 GLU HB3 H 1.93 0.05 2 186 21 GLU CG C 36.17 0.5 1 187 21 GLU HG2 H 2.25 0.05 2 188 21 GLU HG3 H 2.20 0.05 2 189 21 GLU C C 175.54 0.5 1 190 22 VAL N N 121.31 0.5 1 191 22 VAL H H 7.97 0.05 1 192 22 VAL CA C 62.57 0.5 1 193 22 VAL HA H 4.23 0.05 1 194 22 VAL CB C 32.27 0.5 1 195 22 VAL HB H 1.94 0.05 1 196 22 VAL HG1 H 0.90 0.05 2 197 22 VAL HG2 H 0.79 0.05 2 198 22 VAL CG1 C 21.47 0.5 1 199 22 VAL CG2 C 21.67 0.5 1 200 22 VAL C C 174.74 0.5 1 201 23 MET N N 125.21 0.5 1 202 23 MET H H 9.04 0.05 1 203 23 MET CA C 53.77 0.5 1 204 23 MET HA H 4.92 0.05 1 205 23 MET CB C 34.47 0.5 1 206 23 MET HB2 H 1.82 0.05 1 207 23 MET HB3 H 1.82 0.05 1 208 23 MET CG C 32.27 0.5 1 209 23 MET HG2 H 2.51 0.05 1 210 23 MET HG3 H 2.51 0.05 1 211 23 MET HE H 2.07 0.05 1 212 23 MET CE C 17.57 0.5 1 213 23 MET C C 173.84 0.5 1 214 24 GLN N N 122.51 0.5 1 215 24 GLN H H 8.78 0.05 1 216 24 GLN CA C 55.37 0.5 1 217 24 GLN HA H 5.21 0.05 1 218 24 GLN CB C 31.67 0.5 1 219 24 GLN HB2 H 2.00 0.05 2 220 24 GLN HB3 H 1.91 0.05 2 221 24 GLN CG C 35.07 0.5 1 222 24 GLN HG2 H 2.27 0.05 2 223 24 GLN HG3 H 2.02 0.05 2 224 24 GLN NE2 N 111.50 0.5 1 225 24 GLN HE21 H 7.59 0.05 2 226 24 GLN HE22 H 6.71 0.05 2 227 24 GLN C C 174.94 0.5 1 228 25 VAL N N 118.01 0.5 1 229 25 VAL H H 9.25 0.05 1 230 25 VAL CA C 58.17 0.5 1 231 25 VAL HA H 5.23 0.05 1 232 25 VAL CB C 35.07 0.5 1 233 25 VAL HB H 2.26 0.05 1 234 25 VAL HG1 H 0.85 0.05 2 235 25 VAL HG2 H 0.70 0.05 2 236 25 VAL CG1 C 23.17 0.5 1 237 25 VAL CG2 C 19.27 0.5 1 238 25 VAL C C 174.04 0.5 1 239 26 LYS N N 119.91 0.5 1 240 26 LYS H H 8.70 0.05 1 241 26 LYS CA C 54.77 0.5 1 242 26 LYS HA H 5.33 0.05 1 243 26 LYS CB C 34.87 0.5 1 244 26 LYS HB2 H 1.64 0.05 2 245 26 LYS HB3 H 1.58 0.05 2 246 26 LYS CG C 25.37 0.5 1 247 26 LYS HG2 H 1.44 0.05 2 248 26 LYS HG3 H 1.35 0.05 2 249 26 LYS CD C 29.27 0.5 1 250 26 LYS HD2 H 1.60 0.05 1 251 26 LYS HD3 H 1.60 0.05 1 252 26 LYS CE C 41.97 0.5 1 253 26 LYS HE2 H 2.82 0.05 1 254 26 LYS HE3 H 2.82 0.05 1 255 26 LYS C C 176.24 0.5 1 256 27 CYS N N 120.91 0.5 1 257 27 CYS H H 9.59 0.05 1 258 27 CYS CA C 54.87 0.5 1 259 27 CYS HA H 5.70 0.05 1 260 27 CYS CB C 31.87 0.5 1 261 27 CYS HB2 H 2.44 0.05 1 262 27 CYS HB3 H 2.44 0.05 1 263 27 CYS C C 170.64 0.5 1 264 28 ARG N N 122.81 0.5 1 265 28 ARG H H 9.22 0.05 1 266 28 ARG CA C 53.67 0.5 1 267 28 ARG HA H 5.22 0.05 1 268 28 ARG CB C 33.77 0.5 1 269 28 ARG HB2 H 1.85 0.05 2 270 28 ARG HB3 H 1.44 0.05 2 271 28 ARG CG C 27.07 0.5 1 272 28 ARG HG2 H 1.37 0.05 1 273 28 ARG HG3 H 1.37 0.05 1 274 28 ARG CD C 43.47 0.5 1 275 28 ARG HD2 H 3.24 0.05 2 276 28 ARG HD3 H 3.19 0.05 2 277 28 ARG C C 175.24 0.5 1 278 29 ILE N N 128.31 0.5 1 279 29 ILE H H 8.90 0.05 1 280 29 ILE CA C 62.97 0.5 1 281 29 ILE HA H 3.92 0.05 1 282 29 ILE CB C 36.37 0.5 1 283 29 ILE HB H 2.07 0.05 1 284 29 ILE HG2 H 0.99 0.05 1 285 29 ILE CG2 C 19.07 0.5 1 286 29 ILE CG1 C 28.37 0.5 1 287 29 ILE HG12 H 1.57 0.05 2 288 29 ILE HG13 H 1.12 0.05 2 289 29 ILE HD1 H 0.84 0.05 1 290 29 ILE CD1 C 12.47 0.5 1 291 29 ILE C C 178.04 0.5 1 292 30 LEU N N 127.81 0.5 1 293 30 LEU H H 8.72 0.05 1 294 30 LEU CA C 55.97 0.5 1 295 30 LEU HA H 4.37 0.05 1 296 30 LEU CB C 43.97 0.5 1 297 30 LEU HB2 H 1.61 0.05 2 298 30 LEU HB3 H 1.55 0.05 2 299 30 LEU CG C 26.67 0.5 1 300 30 LEU HG H 1.76 0.05 1 301 30 LEU HD1 H 0.85 0.05 2 302 30 LEU HD2 H 0.88 0.05 2 303 30 LEU CD1 C 25.97 0.5 1 304 30 LEU CD2 C 22.57 0.5 1 305 30 LEU C C 175.64 0.5 1 306 31 ASP N N 116.31 0.5 1 307 31 ASP H H 7.48 0.05 1 308 31 ASP CA C 52.97 0.5 1 309 31 ASP HA H 4.88 0.05 1 310 31 ASP CB C 45.17 0.5 1 311 31 ASP HB2 H 2.57 0.05 1 312 31 ASP HB3 H 2.57 0.05 1 313 31 ASP C C 174.14 0.5 1 314 32 GLY N N 106.11 0.5 1 315 32 GLY H H 8.51 0.05 1 316 32 GLY CA C 44.57 0.5 1 317 32 GLY HA2 H 4.37 0.05 2 318 32 GLY HA3 H 3.86 0.05 2 319 33 ARG CA C 58.57 0.5 1 320 33 ARG HA H 4.02 0.05 1 321 33 ARG CB C 30.07 0.5 1 322 33 ARG HB2 H 1.87 0.05 2 323 33 ARG HB3 H 1.76 0.05 2 324 33 ARG CG C 26.47 0.5 1 325 33 ARG HG2 H 1.64 0.05 1 326 33 ARG HG3 H 1.64 0.05 1 327 33 ARG CD C 43.27 0.5 1 328 33 ARG HD2 H 3.18 0.05 1 329 33 ARG HD3 H 3.18 0.05 1 330 33 ARG C C 176.94 0.5 1 331 34 ASP N N 118.31 0.5 1 332 34 ASP H H 9.14 0.05 1 333 34 ASP CA C 53.57 0.5 1 334 34 ASP HA H 4.92 0.05 1 335 34 ASP CB C 41.07 0.5 1 336 34 ASP HB2 H 2.90 0.05 2 337 34 ASP HB3 H 2.64 0.05 2 338 34 ASP C C 173.74 0.5 1 339 35 LYS N N 119.11 0.5 1 340 35 LYS H H 7.14 0.05 1 341 35 LYS CA C 58.97 0.5 1 342 35 LYS HA H 3.34 0.05 1 343 35 LYS CB C 32.27 0.5 1 344 35 LYS HB2 H 1.72 0.05 2 345 35 LYS HB3 H 1.66 0.05 2 346 35 LYS CG C 24.47 0.5 1 347 35 LYS HG2 H 1.24 0.05 2 348 35 LYS HG3 H 1.14 0.05 2 349 35 LYS CD C 30.07 0.5 1 350 35 LYS HD2 H 1.73 0.05 1 351 35 LYS HD3 H 1.73 0.05 1 352 35 LYS CE C 41.97 0.5 1 353 35 LYS HE2 H 3.02 0.05 1 354 35 LYS HE3 H 3.02 0.05 1 355 35 LYS C C 176.64 0.5 1 356 36 GLY N N 115.31 0.5 1 357 36 GLY H H 8.95 0.05 1 358 36 GLY CA C 44.77 0.5 1 359 36 GLY HA2 H 4.47 0.05 2 360 36 GLY HA3 H 3.45 0.05 2 361 36 GLY C C 173.54 0.5 1 362 37 ARG N N 122.41 0.5 1 363 37 ARG H H 8.30 0.05 1 364 37 ARG CA C 57.07 0.5 1 365 37 ARG HA H 4.21 0.05 1 366 37 ARG CB C 30.87 0.5 1 367 37 ARG HB2 H 1.95 0.05 2 368 37 ARG HB3 H 1.82 0.05 2 369 37 ARG CG C 27.67 0.5 1 370 37 ARG HG2 H 1.73 0.05 2 371 37 ARG HG3 H 1.51 0.05 2 372 37 ARG CD C 43.67 0.5 1 373 37 ARG HD2 H 3.18 0.05 2 374 37 ARG HD3 H 3.13 0.05 2 375 37 ARG C C 174.34 0.5 1 376 38 ILE N N 123.71 0.5 1 377 38 ILE H H 8.34 0.05 1 378 38 ILE CA C 58.87 0.5 1 379 38 ILE HA H 5.17 0.05 1 380 38 ILE CB C 38.17 0.5 1 381 38 ILE HB H 1.80 0.05 1 382 38 ILE HG2 H 0.83 0.05 1 383 38 ILE CG2 C 17.77 0.5 1 384 38 ILE CG1 C 27.47 0.5 1 385 38 ILE HG12 H 1.65 0.05 2 386 38 ILE HG13 H 1.10 0.05 2 387 38 ILE HD1 H 0.82 0.05 1 388 38 ILE CD1 C 12.27 0.5 1 389 38 ILE C C 175.64 0.5 1 390 39 LEU N N 127.51 0.5 1 391 39 LEU H H 9.03 0.05 1 392 39 LEU CA C 53.37 0.5 1 393 39 LEU HA H 4.88 0.05 1 394 39 LEU CB C 45.27 0.5 1 395 39 LEU HB2 H 1.49 0.05 1 396 39 LEU HB3 H 1.49 0.05 1 397 39 LEU CG C 27.07 0.5 1 398 39 LEU HG H 1.47 0.05 1 399 39 LEU HD1 H 0.73 0.05 2 400 39 LEU HD2 H 0.80 0.05 2 401 39 LEU CD1 C 25.97 0.5 1 402 39 LEU CD2 C 24.27 0.5 1 403 39 LEU C C 175.24 0.5 1 404 40 THR N N 117.61 0.5 1 405 40 THR H H 8.60 0.05 1 406 40 THR CA C 61.47 0.5 1 407 40 THR HA H 5.42 0.05 1 408 40 THR CB C 69.57 0.5 1 409 40 THR HB H 3.94 0.05 1 410 40 THR HG2 H 1.05 0.05 1 411 40 THR CG2 C 21.47 0.5 1 412 40 THR C C 174.54 0.5 1 413 41 ARG N N 125.41 0.5 1 414 41 ARG H H 9.07 0.05 1 415 41 ARG HA H 4.77 0.05 1 416 41 ARG HB2 H 1.75 0.05 1 417 41 ARG HB3 H 1.75 0.05 1 418 41 ARG HG2 H 1.35 0.05 1 419 41 ARG HG3 H 1.35 0.05 1 420 41 ARG CD C 43.47 0.5 1 421 41 ARG HD2 H 3.19 0.05 1 422 41 ARG HD3 H 3.19 0.05 1 423 41 ARG C C 173.24 0.5 1 424 42 ASN N N 121.01 0.5 1 425 42 ASN H H 8.75 0.05 1 426 42 ASN CA C 52.07 0.5 1 427 42 ASN HA H 5.66 0.05 1 428 42 ASN CB C 39.17 0.5 1 429 42 ASN HB2 H 2.74 0.05 2 430 42 ASN HB3 H 2.35 0.05 2 431 42 ASN ND2 N 112.20 0.5 1 432 42 ASN HD21 H 7.38 0.05 2 433 42 ASN HD22 H 6.82 0.05 2 434 42 ASN C C 174.64 0.5 1 435 43 VAL N N 119.11 0.5 1 436 43 VAL H H 9.17 0.05 1 437 43 VAL CA C 59.07 0.5 1 438 43 VAL HA H 4.66 0.05 1 439 43 VAL CB C 35.77 0.5 1 440 43 VAL HB H 2.06 0.05 1 441 43 VAL HG1 H 0.76 0.05 2 442 43 VAL HG2 H 0.71 0.05 2 443 43 VAL CG1 C 21.67 0.5 1 444 43 VAL CG2 C 19.97 0.5 1 445 43 VAL C C 173.34 0.5 1 446 44 MET N N 122.31 0.5 1 447 44 MET H H 8.52 0.05 1 448 44 MET CA C 55.17 0.5 1 449 44 MET HA H 4.67 0.05 1 450 44 MET CB C 32.07 0.5 1 451 44 MET HB2 H 2.75 0.05 2 452 44 MET HB3 H 2.67 0.05 2 453 44 MET CG C 31.87 0.5 1 454 44 MET HG2 H 2.03 0.05 2 455 44 MET HG3 H 2.00 0.05 2 456 44 MET C C 176.04 0.5 1 457 45 GLY N N 110.71 0.5 1 458 45 GLY H H 8.45 0.05 1 459 45 GLY CA C 44.07 0.5 1 460 45 GLY HA2 H 3.95 0.05 2 461 45 GLY HA3 H 3.84 0.05 2 462 46 PRO CD C 50.37 0.5 1 463 46 PRO CA C 62.27 0.5 1 464 46 PRO HA H 4.55 0.05 1 465 46 PRO CB C 34.67 0.5 1 466 46 PRO HB2 H 2.37 0.05 2 467 46 PRO HB3 H 2.04 0.05 2 468 46 PRO CG C 24.97 0.5 1 469 46 PRO HG2 H 1.95 0.05 1 470 46 PRO HG3 H 1.95 0.05 1 471 46 PRO HD2 H 3.56 0.05 1 472 46 PRO HD3 H 3.56 0.05 1 473 46 PRO C C 174.84 0.5 1 474 47 ILE N N 122.01 0.5 1 475 47 ILE H H 8.14 0.05 1 476 47 ILE CA C 58.67 0.5 1 477 47 ILE HA H 4.60 0.05 1 478 47 ILE CB C 42.17 0.5 1 479 47 ILE HB H 1.74 0.05 1 480 47 ILE HG2 H 0.76 0.05 1 481 47 ILE CG2 C 18.47 0.5 1 482 47 ILE CG1 C 29.27 0.5 1 483 47 ILE HG12 H 1.58 0.05 2 484 47 ILE HG13 H 1.18 0.05 2 485 47 ILE HD1 H 0.95 0.05 1 486 47 ILE CD1 C 14.77 0.5 1 487 47 ILE C C 171.14 0.5 1 488 48 ARG N N 124.41 0.5 1 489 48 ARG H H 8.68 0.05 1 490 48 ARG CA C 54.07 0.5 1 491 48 ARG HA H 4.57 0.05 1 492 48 ARG CB C 33.77 0.5 1 493 48 ARG HB2 H 1.83 0.05 2 494 48 ARG HB3 H 1.70 0.05 2 495 48 ARG CG C 26.37 0.5 1 496 48 ARG HG2 H 1.70 0.05 2 497 48 ARG HG3 H 1.52 0.05 2 498 48 ARG CD C 43.47 0.5 1 499 48 ARG HD2 H 3.18 0.05 1 500 48 ARG HD3 H 3.18 0.05 1 501 48 ARG C C 174.54 0.5 1 502 49 GLU N N 120.71 0.5 1 503 49 GLU H H 9.09 0.05 1 504 49 GLU CA C 59.07 0.5 1 505 49 GLU HA H 3.59 0.05 1 506 49 GLU CB C 28.57 0.5 1 507 49 GLU HB2 H 1.93 0.05 2 508 49 GLU HB3 H 1.87 0.05 2 509 49 GLU CG C 36.87 0.5 1 510 49 GLU HG2 H 2.29 0.05 2 511 49 GLU HG3 H 2.10 0.05 2 512 49 GLU C C 176.74 0.5 1 513 50 GLY N N 114.01 0.5 1 514 50 GLY H H 9.20 0.05 1 515 50 GLY CA C 44.77 0.5 1 516 50 GLY HA2 H 4.46 0.05 2 517 50 GLY HA3 H 3.75 0.05 2 518 50 GLY C C 174.14 0.5 1 519 51 ASP N N 121.51 0.5 1 520 51 ASP H H 7.94 0.05 1 521 51 ASP CA C 55.17 0.5 1 522 51 ASP HA H 4.63 0.05 1 523 51 ASP CB C 41.27 0.5 1 524 51 ASP HB2 H 2.85 0.05 2 525 51 ASP HB3 H 2.55 0.05 2 526 51 ASP C C 174.14 0.5 1 527 52 ILE N N 119.71 0.5 1 528 52 ILE H H 8.41 0.05 1 529 52 ILE CA C 58.87 0.5 1 530 52 ILE HA H 4.85 0.05 1 531 52 ILE CB C 38.07 0.5 1 532 52 ILE HB H 1.81 0.05 1 533 52 ILE HG2 H 0.74 0.05 1 534 52 ILE CG2 C 17.57 0.5 1 535 52 ILE CG1 C 27.47 0.5 1 536 52 ILE HG12 H 1.51 0.05 2 537 52 ILE HG13 H 1.26 0.05 2 538 52 ILE HD1 H 0.75 0.05 1 539 52 ILE CD1 C 11.17 0.5 1 540 52 ILE C C 175.64 0.5 1 541 53 LEU N N 127.91 0.5 1 542 53 LEU H H 9.29 0.05 1 543 53 LEU CA C 52.77 0.5 1 544 53 LEU HA H 4.66 0.05 1 545 53 LEU CB C 44.97 0.5 1 546 53 LEU HB2 H 1.47 0.05 2 547 53 LEU HB3 H 1.40 0.05 2 548 53 LEU CG C 27.07 0.5 1 549 53 LEU HG H 1.47 0.05 1 550 53 LEU HD1 H 0.68 0.05 2 551 53 LEU HD2 H 0.76 0.05 2 552 53 LEU CD1 C 26.17 0.5 1 553 53 LEU CD2 C 23.87 0.5 1 554 53 LEU C C 174.74 0.5 1 555 54 MET N N 119.81 0.5 1 556 54 MET H H 8.44 0.05 1 557 54 MET CA C 52.57 0.5 1 558 54 MET HA H 4.86 0.05 1 559 54 MET CB C 31.27 0.5 1 560 54 MET HB2 H 1.97 0.05 2 561 54 MET HB3 H 1.86 0.05 2 562 54 MET CG C 32.07 0.5 1 563 54 MET HG2 H 2.54 0.05 2 564 54 MET HG3 H 2.37 0.05 2 565 54 MET HE H 1.87 0.05 1 566 54 MET CE C 16.87 0.5 1 567 54 MET C C 175.14 0.5 1 568 55 LEU N N 124.51 0.5 1 569 55 LEU H H 8.88 0.05 1 570 55 LEU CA C 54.27 0.5 1 571 55 LEU HA H 4.48 0.05 1 572 55 LEU CB C 42.37 0.5 1 573 55 LEU HB2 H 1.82 0.05 2 574 55 LEU HB3 H 1.40 0.05 2 575 55 LEU CG C 26.47 0.5 1 576 55 LEU HG H 1.65 0.05 1 577 55 LEU HD1 H 0.68 0.05 2 578 55 LEU HD2 H 0.69 0.05 2 579 55 LEU CD1 C 26.47 0.5 1 580 55 LEU CD2 C 22.97 0.5 1 581 56 LEU CA C 54.57 0.5 1 582 56 LEU HA H 4.54 0.05 1 583 56 LEU CB C 42.87 0.5 1 584 56 LEU HB2 H 1.62 0.05 1 585 56 LEU HB3 H 1.62 0.05 1 586 56 LEU CG C 27.47 0.5 1 587 56 LEU HG H 1.63 0.05 1 588 56 LEU HD1 H 0.87 0.05 2 589 56 LEU HD2 H 0.81 0.05 2 590 56 LEU CD1 C 24.87 0.5 1 591 56 LEU CD2 C 23.67 0.5 1 592 56 LEU C C 176.24 0.5 1 593 57 ASP N N 120.61 0.5 1 594 57 ASP H H 8.40 0.05 1 595 57 ASP CA C 54.77 0.5 1 596 57 ASP HA H 4.54 0.05 1 597 57 ASP HB2 H 2.71 0.05 2 598 57 ASP HB3 H 2.62 0.05 2 599 57 ASP C C 175.84 0.5 1 600 58 THR N N 112.91 0.5 1 601 58 THR H H 8.19 0.05 1 602 58 THR CA C 61.77 0.5 1 603 58 THR HA H 4.29 0.05 1 604 58 THR CB C 69.07 0.5 1 605 58 THR HB H 4.27 0.05 1 606 58 THR HG2 H 1.14 0.05 1 607 58 THR CG2 C 21.57 0.5 1 608 58 THR C C 173.94 0.5 1 609 59 ILE N N 122.31 0.5 1 610 59 ILE H H 8.17 0.05 1 611 59 ILE CA C 61.47 0.5 1 612 59 ILE HA H 4.15 0.05 1 613 59 ILE CB C 38.57 0.5 1 614 59 ILE HB H 1.88 0.05 1 615 59 ILE HG2 H 0.88 0.05 1 616 59 ILE CG2 C 17.57 0.5 1 617 59 ILE CG1 C 27.67 0.5 1 618 59 ILE HG12 H 1.47 0.05 2 619 59 ILE HG13 H 1.17 0.05 2 620 59 ILE HD1 H 0.83 0.05 1 621 59 ILE CD1 C 12.87 0.5 1 622 59 ILE C C 175.84 0.5 1 623 60 ARG N N 124.61 0.5 1 624 60 ARG H H 8.39 0.05 1 625 60 ARG CA C 56.37 0.5 1 626 60 ARG HA H 4.30 0.05 1 627 60 ARG CB C 30.57 0.5 1 628 60 ARG HB2 H 1.87 0.05 2 629 60 ARG HB3 H 1.74 0.05 2 630 60 ARG CG C 27.07 0.5 1 631 60 ARG HG2 H 1.59 0.05 1 632 60 ARG HG3 H 1.59 0.05 1 633 60 ARG CD C 43.27 0.5 1 634 60 ARG HD2 H 3.16 0.05 1 635 60 ARG HD3 H 3.16 0.05 1 636 60 ARG C C 175.84 0.5 1 637 61 GLU N N 121.91 0.5 1 638 61 GLU H H 8.39 0.05 1 639 61 GLU CA C 56.87 0.5 1 640 61 GLU HA H 4.34 0.05 1 641 61 GLU CB C 30.87 0.5 1 642 61 GLU HB2 H 1.78 0.05 1 643 61 GLU HB3 H 1.78 0.05 1 644 61 GLU CG C 36.27 0.5 1 645 61 GLU HG2 H 2.26 0.05 1 646 61 GLU HG3 H 2.26 0.05 1 647 61 GLU C C 175.54 0.5 1 648 62 ALA N N 125.41 0.5 1 649 62 ALA H H 8.34 0.05 1 650 62 ALA CA C 52.37 0.5 1 651 62 ALA HA H 4.32 0.05 1 652 62 ALA HB H 1.38 0.05 1 653 62 ALA CB C 19.07 0.5 1 654 62 ALA C C 177.14 0.5 1 655 63 LYS N N 120.41 0.5 1 656 63 LYS H H 8.26 0.05 1 657 63 LYS CA C 56.27 0.5 1 658 63 LYS HA H 4.29 0.05 1 659 63 LYS CB C 33.17 0.5 1 660 63 LYS HB2 H 1.82 0.05 2 661 63 LYS HB3 H 1.76 0.05 2 662 63 LYS CG C 24.87 0.5 1 663 63 LYS HG2 H 1.43 0.05 1 664 63 LYS HG3 H 1.43 0.05 1 665 63 LYS CD C 28.97 0.5 1 666 63 LYS HD2 H 1.68 0.05 1 667 63 LYS HD3 H 1.68 0.05 1 668 63 LYS CE C 42.17 0.5 1 669 63 LYS HE2 H 2.99 0.05 1 670 63 LYS HE3 H 2.99 0.05 1 671 63 LYS C C 175.94 0.5 1 672 64 GLU N N 121.71 0.5 1 673 64 GLU H H 8.38 0.05 1 674 64 GLU CA C 56.87 0.5 1 675 64 GLU HA H 4.36 0.05 1 676 64 GLU CB C 30.87 0.5 1 677 64 GLU HB2 H 1.92 0.05 1 678 64 GLU HB3 H 1.92 0.05 1 679 64 GLU CG C 36.07 0.5 1 680 64 GLU C C 175.74 0.5 1 681 65 ILE N N 122.71 0.5 1 682 65 ILE H H 8.24 0.05 1 683 65 ILE CA C 60.97 0.5 1 684 65 ILE HA H 4.18 0.05 1 685 65 ILE CB C 38.37 0.5 1 686 65 ILE HB H 1.86 0.05 1 687 65 ILE HG2 H 0.88 0.05 1 688 65 ILE CG2 C 17.37 0.5 1 689 65 ILE CG1 C 27.27 0.5 1 690 65 ILE HG12 H 1.47 0.05 2 691 65 ILE HG13 H 1.17 0.05 2 692 65 ILE HD1 H 0.85 0.05 1 693 65 ILE CD1 C 12.87 0.5 1 694 65 ILE C C 175.64 0.5 1 695 66 ARG N N 125.61 0.5 1 696 66 ARG H H 8.45 0.05 1 697 66 ARG CA C 56.17 0.5 1 698 66 ARG HA H 4.37 0.05 1 699 66 ARG CB C 30.77 0.5 1 700 66 ARG HB2 H 1.92 0.05 2 701 66 ARG HB3 H 1.78 0.05 2 702 66 ARG CG C 27.07 0.5 1 703 66 ARG HG2 H 1.69 0.05 1 704 66 ARG HG3 H 1.69 0.05 1 705 66 ARG CD C 43.27 0.5 1 706 66 ARG HD2 H 3.21 0.05 1 707 66 ARG HD3 H 3.21 0.05 1 708 67 THR N N 118.87 0.5 1 709 67 THR H H 8.23 0.05 1 710 67 THR CA C 59.77 0.5 1 711 67 THR HA H 4.59 0.05 1 712 67 THR CB C 69.57 0.5 1 713 67 THR HB H 4.15 0.05 1 714 67 THR HG2 H 1.25 0.05 1 715 67 THR CG2 C 21.47 0.5 1 716 68 PRO CD C 51.07 0.5 1 717 68 PRO CA C 63.17 0.5 1 718 68 PRO HA H 4.44 0.05 1 719 68 PRO CB C 32.07 0.5 1 720 68 PRO HB2 H 2.32 0.05 2 721 68 PRO HB3 H 1.94 0.05 2 722 68 PRO CG C 27.47 0.5 1 723 68 PRO HG2 H 2.06 0.05 2 724 68 PRO HG3 H 1.98 0.05 2 725 68 PRO HD2 H 3.85 0.05 2 726 68 PRO HD3 H 3.72 0.05 2 stop_ save_