data_6989 #Corrected using PDB structure: 2G1DA # #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 # 5 I HA 4.15 4.96 # 33 R HA 4.78 3.94 # 41 A HA 3.80 4.63 # 47 D HA 4.42 5.39 # 50 L HA 4.35 5.47 # 64 E HA 5.39 3.61 # 69 T HA 5.23 4.43 # 78 A HA 2.23 4.09 # 81 Y HA 4.79 4.07 # 82 E HA 4.95 3.92 # 96 E HA 4.25 5.20 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 63 H CB 27.94 34.00 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 28 S N 115.51 127.67 # 91 G N 113.73 102.03 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 -0.20 -0.16 -0.06 -0.21 -0.05 # #bmr6989.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6989.str file): #HA CA CB CO N HN #N/A -0.18 -0.18 -0.06 -0.21 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.15 +/-0.21 +/-0.23 +/-0.53 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.593 0.940 0.987 0.681 0.626 0.391 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.171 0.752 0.989 1.098 2.517 0.389 # save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Ribosomal Protein S24E ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jeon Byoung-Young . . 2 Hong Enn-mi . . 3 Jung Jin-won . . 4 Yee Adelinda . . 5 "Cheryl H" Arrowsmith . . 6 Lee Weontae . . stop_ _BMRB_accession_number 6989 _BMRB_flat_file_name bmr6989.str _Entry_type new _Submission_date 2006-02-15 _Accession_date 2006-02-15 _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" 603 "13C chemical shifts" 404 "15N chemical shifts" 92 stop_ save_ save_citation_1 _Saveframe_category entry_citation _Citation_title ; Placement of protein and RNA structures into a 5 A-resolution map of the 50S ribosomal subunit. ; _Citation_status published _Citation_type journal _PubMed_ID 10476961 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ban N. . . 2 Nissen P. . . 3 Hansen J. . . 4 Capel M. . . 5 Moore Peter . . 6 Steitz T. . . stop_ _Journal_abbreviation Nature _Journal_volume 400 _Journal_issue 6747 _Page_first 841 _Page_last 847 _Year 1999 save_ save_assembly _Saveframe_category molecular_system _Mol_system_name "Ribosomal Protein S24E" _Abbreviation_common "Ribosomal Protein S24E" loop_ _Mol_system_component_name _Mol_label "Ribosomal Protein S24E" $Ribosomal_Protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ save_Ribosomal_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Ribosomal Protein S24E" _Name_variant "Ribosomal Protein S24E" _Abbreviation_common "Ribosomal Protein S24E" _Mol_thiol_state "all free" loop_ _Biological_function "Ribosomal protein" stop_ _Residue_count 98 _Mol_residue_sequence ; MDLIIKEKRDNPILKRKEIK YVLKFDSSRTPSREEIKELI AKHEGVDKELVIVDNNKQLT GKHEIEGYTKIYADKPSAML YEPDYELIRNGLKQKEAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 LEU 4 ILE 5 ILE 6 LYS 7 GLU 8 LYS 9 ARG 10 ASP 11 ASN 12 PRO 13 ILE 14 LEU 15 LYS 16 ARG 17 LYS 18 GLU 19 ILE 20 LYS 21 TYR 22 VAL 23 LEU 24 LYS 25 PHE 26 ASP 27 SER 28 SER 29 ARG 30 THR 31 PRO 32 SER 33 ARG 34 GLU 35 GLU 36 ILE 37 LYS 38 GLU 39 LEU 40 ILE 41 ALA 42 LYS 43 HIS 44 GLU 45 GLY 46 VAL 47 ASP 48 LYS 49 GLU 50 LEU 51 VAL 52 ILE 53 VAL 54 ASP 55 ASN 56 ASN 57 LYS 58 GLN 59 LEU 60 THR 61 GLY 62 LYS 63 HIS 64 GLU 65 ILE 66 GLU 67 GLY 68 TYR 69 THR 70 LYS 71 ILE 72 TYR 73 ALA 74 ASP 75 LYS 76 PRO 77 SER 78 ALA 79 MET 80 LEU 81 TYR 82 GLU 83 PRO 84 ASP 85 TYR 86 GLU 87 LEU 88 ILE 89 ARG 90 ASN 91 GLY 92 LEU 93 LYS 94 GLN 95 LYS 96 GLU 97 ALA 98 LYS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Ribosomal_Protein "Thermoplasma acidophilum" 2303 Archaea "Not applicable" Thermoplasma acidophilum DSM1728 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ribosomal_Protein "recombinant technology" ? ? ? ? ? stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ribosomal_Protein 1.5 mM "[U-13C; U-15N]" "photasuim phosphate" 50 mM ? NaN3 0.1 mM ? H2O 90 % ? D2O 10 % ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ribosomal_Protein 1.5 mM [U-15N] "photasuim phosphate" 50 mM ? NaN3 0.1 mM ? H2O 90 % ? D2O 10 % ? stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ribosomal_Protein 1.5 mM [U-13C] "photasuim phosphate" 50 mM ? NaN3 0.1 mM ? D2O 100 % ? stop_ save_ save_DRX_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 save_ save_INOVA_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ save_DRX_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 save_ save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N HSQC HNCA HNCACB CBCA(CO)NH H(CC)(CO)NH HCCONH 3D 15N-edited NOESY 3D 13C-edited NOESY ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N HSQC" _Sample_label $sample_2 save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_2 save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_H(CC)(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH _Sample_label $sample_1 save_ save_HCCONH _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label $sample_1 save_ save_3D_15N-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "3D 15N-edited NOESY" _Sample_label $sample_2 save_ save_3D_13C-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "3D 13C-edited NOESY" _Sample_label $sample_3 save_ save_conditions_1 _Saveframe_category sample_conditions _Details ; 1.5mM 13C; 15N protein, 50 mM photasuim phosphate, and 0.1 mM NaN3 in 90% H2O and 10% 2H2O. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 ? K stop_ save_ save_chemical_shift_referencing _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 stop_ save_ save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $1H15N_HSQC $HNCA $HNCACB $CBCA(CO)NH $H(CC)(CO)NH $HCCONH $3D_15N-edited_NOESY $3D_13C-edited_NOESY stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "Ribosomal Protein S24E" 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 H H 8.16 0.022 1 2 1 MET HA H 5.08 0.022 1 3 1 MET HB2 H 1.97 0.022 1 4 1 MET HB3 H 1.97 0.022 1 5 1 MET HG2 H 2.50 0.022 1 6 1 MET HG3 H 2.50 0.022 1 7 1 MET C C 174.02 0.055 1 8 1 MET CA C 54.92 0.29 1 9 1 MET CB C 35.58 0.29 1 10 1 MET CG C 32.36 0.29 1 11 1 MET N N 121.59 0.12 1 12 2 ASP H H 8.79 0.022 1 13 2 ASP HA H 4.95 0.022 1 14 2 ASP HB2 H 2.68 0.022 1 15 2 ASP HB3 H 2.51 0.022 1 16 2 ASP C C 173.37 0.055 1 17 2 ASP CA C 53.63 0.29 1 18 2 ASP CB C 43.82 0.29 1 19 2 ASP N N 122.38 0.12 1 20 3 LEU H H 8.48 0.022 1 21 3 LEU HA H 4.97 0.022 1 22 3 LEU HB2 H 1.68 0.022 1 23 3 LEU HB3 H 1.12 0.022 1 24 3 LEU HD1 H 0.43 0.022 1 25 3 LEU HD2 H 0.59 0.022 1 26 3 LEU C C 174.71 0.055 1 27 3 LEU CA C 53.74 0.29 1 28 3 LEU CB C 44.19 0.29 1 29 3 LEU CG C 27.20 0.29 1 30 3 LEU CD1 C 26.03 0.29 1 31 3 LEU CD2 C 24.17 0.29 1 32 3 LEU N N 125.80 0.12 1 33 4 ILE H H 9.45 0.022 1 34 4 ILE HA H 4.26 0.022 1 35 4 ILE HB H 1.91 0.022 1 36 4 ILE HG12 H 1.42 0.022 1 37 4 ILE HG13 H 1.15 0.022 1 38 4 ILE HD1 H 0.82 0.022 1 39 4 ILE C C 175.17 0.055 1 40 4 ILE CA C 60.11 0.29 1 41 4 ILE CB C 40.55 0.29 1 42 4 ILE CG1 C 27.51 0.29 1 43 4 ILE CG2 C 17.66 0.29 1 44 4 ILE CD1 C 13.42 0.29 1 45 4 ILE N N 128.44 0.12 1 46 5 ILE H H 8.84 0.022 1 47 5 ILE HA H 4.17 0.022 1 48 5 ILE HB H 2.11 0.022 1 49 5 ILE HG12 H 1.39 0.022 1 50 5 ILE HG13 H 1.15 0.022 1 51 5 ILE HG2 H 0.84 0.022 1 52 5 ILE HD1 H 0.54 0.022 1 53 5 ILE C C 175.76 0.055 1 54 5 ILE CA C 59.57 0.29 1 55 5 ILE CB C 35.17 0.29 1 56 5 ILE CG1 C 26.82 0.29 1 57 5 ILE CG2 C 17.59 0.29 1 58 5 ILE CD1 C 9.88 0.29 1 59 5 ILE N N 126.96 0.12 1 60 6 LYS H H 8.77 0.022 1 61 6 LYS HA H 4.31 0.022 1 62 6 LYS HB2 H 1.79 0.022 1 63 6 LYS HB3 H 1.76 0.022 1 64 6 LYS HG2 H 1.38 0.022 1 65 6 LYS HG3 H 1.36 0.022 1 66 6 LYS C C 176.53 0.055 1 67 6 LYS CA C 56.72 0.29 1 68 6 LYS CB C 33.04 0.29 1 69 6 LYS CG C 24.51 0.29 1 70 6 LYS CD C 28.22 0.29 1 71 6 LYS CE C 41.37 0.29 1 72 6 LYS N N 129.00 0.12 1 73 7 GLU H H 7.75 0.022 1 74 7 GLU HA H 4.54 0.022 1 75 7 GLU HB2 H 2.00 0.022 1 76 7 GLU HB3 H 2.00 0.022 1 77 7 GLU HG2 H 2.19 0.022 1 78 7 GLU HG3 H 2.19 0.022 1 79 7 GLU C C 173.78 0.055 1 80 7 GLU CA C 55.63 0.29 1 81 7 GLU CB C 33.91 0.29 1 82 7 GLU CG C 36.60 0.29 1 83 7 GLU N N 116.10 0.12 1 84 8 LYS H H 8.71 0.022 1 85 8 LYS HA H 4.94 0.022 1 86 8 LYS HB2 H 1.77 0.022 1 87 8 LYS HB3 H 1.77 0.022 1 88 8 LYS HG2 H 1.21 0.022 1 89 8 LYS HG3 H 1.21 0.022 1 90 8 LYS HD2 H 1.57 0.022 1 91 8 LYS HD3 H 1.57 0.022 1 92 8 LYS C C 173.99 0.055 1 93 8 LYS CA C 55.73 0.29 1 94 8 LYS CB C 34.65 0.29 1 95 8 LYS CG C 24.44 0.29 1 96 8 LYS CD C 29.69 0.29 1 97 8 LYS CE C 41.38 0.29 1 98 8 LYS N N 124.30 0.12 1 99 9 ARG H H 8.87 0.022 1 100 9 ARG HA H 4.77 0.022 1 101 9 ARG HB2 H 2.40 0.022 1 102 9 ARG HB3 H 1.88 0.022 1 103 9 ARG HG2 H 1.61 0.022 1 104 9 ARG HG3 H 1.61 0.022 1 105 9 ARG HD2 H 3.00 0.022 1 106 9 ARG HD3 H 3.00 0.022 1 107 9 ARG C C 174.58 0.055 1 108 9 ARG CA C 54.44 0.29 1 109 9 ARG CB C 33.46 0.29 1 110 9 ARG CG C 27.33 0.29 1 111 9 ARG CD C 43.24 0.29 1 112 9 ARG N N 125.40 0.12 1 113 10 ASP H H 8.91 0.022 1 114 10 ASP HA H 4.76 0.022 1 115 10 ASP HB2 H 2.56 0.022 1 116 10 ASP HB3 H 2.56 0.022 1 117 10 ASP C C 175.12 0.055 1 118 10 ASP CA C 54.64 0.29 1 119 10 ASP CB C 42.65 0.29 1 120 10 ASP N N 124.38 0.12 1 121 11 ASN H H 8.69 0.022 1 122 11 ASN HA H 5.19 0.022 1 123 11 ASN HB2 H 3.21 0.022 1 124 11 ASN HB3 H 2.27 0.022 1 125 11 ASN CA C 49.36 0.29 1 126 11 ASN CB C 38.34 0.29 1 127 11 ASN N N 121.50 0.12 1 128 12 PRO C C 178.47 0.055 1 129 12 PRO CA C 63.95 0.29 1 130 12 PRO CB C 31.90 0.29 1 131 13 ILE H H 7.48 0.022 1 132 13 ILE HA H 3.90 0.022 1 133 13 ILE HB H 1.98 0.022 1 134 13 ILE HG12 H 1.56 0.022 1 135 13 ILE HG13 H 1.56 0.022 1 136 13 ILE HG2 H 1.30 0.022 1 137 13 ILE HD1 H 0.88 0.022 1 138 13 ILE C C 176.51 0.055 1 139 13 ILE CA C 63.33 0.29 1 140 13 ILE CB C 37.07 0.29 1 141 13 ILE CG1 C 28.27 0.29 1 142 13 ILE CG2 C 17.19 0.29 1 143 13 ILE CD1 C 11.47 0.29 1 144 13 ILE N N 118.79 0.12 1 145 14 LEU H H 6.45 0.022 1 146 14 LEU HA H 3.98 0.022 1 147 14 LEU HB2 H 1.39 0.022 4 148 14 LEU HB3 H 0.93 0.022 4 149 14 LEU HG H 1.18 0.022 1 150 14 LEU HD1 H 0.71 0.022 2 151 14 LEU HD2 H 0.71 0.022 2 152 14 LEU C C 172.54 0.055 1 153 14 LEU CA C 53.03 0.29 1 154 14 LEU CB C 40.38 0.29 1 155 14 LEU CG C 26.82 0.29 1 156 14 LEU CD1 C 25.01 0.29 1 157 14 LEU CD2 C 21.71 0.29 1 158 14 LEU N N 117.40 0.12 1 159 15 LYS H H 7.16 0.022 1 160 15 LYS HA H 3.76 0.022 1 161 15 LYS HB2 H 2.38 0.022 1 162 15 LYS HB3 H 2.02 0.022 1 163 15 LYS HG2 H 1.62 0.022 1 164 15 LYS HG3 H 1.42 0.022 1 165 15 LYS HD2 H 1.81 0.022 1 166 15 LYS HD3 H 1.81 0.022 1 167 15 LYS C C 174.50 0.055 1 168 15 LYS CA C 55.99 0.29 1 169 15 LYS CB C 29.09 0.29 1 170 15 LYS CG C 24.85 0.29 1 171 15 LYS CD C 26.96 0.29 1 172 15 LYS CE C 42.40 0.29 1 173 15 LYS N N 110.34 0.12 1 174 16 ARG H H 7.67 0.022 1 175 16 ARG HA H 5.20 0.022 1 176 16 ARG HB2 H 1.93 0.022 1 177 16 ARG HB3 H 1.93 0.022 1 178 16 ARG C C 173.74 0.055 1 179 16 ARG CA C 53.01 0.29 1 180 16 ARG CB C 32.32 0.29 1 181 16 ARG N N 108.89 0.12 1 182 17 LYS H H 8.59 0.022 1 183 17 LYS HA H 5.02 0.022 1 184 17 LYS HB2 H 1.59 0.022 1 185 17 LYS HB3 H 1.59 0.022 1 186 17 LYS HG2 H 1.53 0.022 1 187 17 LYS HG3 H 1.53 0.022 1 188 17 LYS HD2 H 1.84 0.022 1 189 17 LYS HD3 H 1.84 0.022 1 190 17 LYS HE2 H 2.81 0.022 1 191 17 LYS HE3 H 2.81 0.022 1 192 17 LYS C C 176.08 0.055 1 193 17 LYS CA C 53.80 0.29 1 194 17 LYS CB C 34.64 0.29 1 195 17 LYS CG C 24.80 0.29 1 196 17 LYS CD C 28.89 0.29 1 197 17 LYS CE C 41.86 0.29 1 198 17 LYS N N 119.09 0.12 1 199 18 GLU H H 9.09 0.022 1 200 18 GLU HA H 4.76 0.022 1 201 18 GLU HB2 H 2.08 0.022 1 202 18 GLU HB3 H 2.08 0.022 1 203 18 GLU HG2 H 2.15 0.022 1 204 18 GLU HG3 H 2.15 0.022 1 205 18 GLU C C 175.84 0.055 1 206 18 GLU CA C 55.05 0.29 1 207 18 GLU CB C 30.23 0.29 1 208 18 GLU CG C 36.15 0.29 1 209 18 GLU N N 122.65 0.12 1 210 19 ILE H H 9.14 0.022 1 211 19 ILE HA H 5.20 0.022 1 212 19 ILE HB H 1.80 0.022 1 213 19 ILE HG2 H 0.97 0.022 4 214 19 ILE HD1 H 0.96 0.022 4 215 19 ILE C C 174.40 0.055 1 216 19 ILE CA C 59.31 0.29 1 217 19 ILE CB C 42.57 0.29 1 218 19 ILE CG1 C 28.14 0.29 1 219 19 ILE CG2 C 17.91 0.29 1 220 19 ILE CD1 C 14.10 0.29 1 221 19 ILE N N 125.95 0.12 1 222 20 LYS H H 8.60 0.022 1 223 20 LYS HA H 5.18 0.022 1 224 20 LYS HB2 H 1.81 0.022 1 225 20 LYS HB3 H 1.81 0.022 1 226 20 LYS HG2 H 1.17 0.022 1 227 20 LYS HG3 H 1.17 0.022 1 228 20 LYS HD2 H 1.65 0.022 1 229 20 LYS HD3 H 1.65 0.022 1 230 20 LYS C C 175.28 0.055 1 231 20 LYS CA C 54.67 0.29 1 232 20 LYS CB C 34.71 0.29 1 233 20 LYS CG C 25.16 0.29 1 234 20 LYS CD C 29.24 0.29 1 235 20 LYS CE C 41.80 0.29 1 236 20 LYS N N 126.96 0.12 1 237 21 TYR H H 8.64 0.022 1 238 21 TYR HA H 5.66 0.022 1 239 21 TYR HB2 H 2.98 0.022 1 240 21 TYR HB3 H 2.40 0.022 1 241 21 TYR HE1 H 6.48 0.022 1 242 21 TYR HE2 H 6.48 0.022 1 243 21 TYR C C 172.57 0.055 1 244 21 TYR CA C 55.01 0.29 1 245 21 TYR CB C 42.70 0.29 1 246 21 TYR N N 123.57 0.12 1 247 22 VAL H H 9.13 0.022 1 248 22 VAL HA H 4.96 0.022 1 249 22 VAL HB H 1.90 0.022 1 250 22 VAL HG1 H 0.93 0.022 2 251 22 VAL HG2 H 0.93 0.022 2 252 22 VAL C C 173.71 0.055 1 253 22 VAL CA C 60.97 0.29 1 254 22 VAL CB C 35.33 0.29 1 255 22 VAL CG1 C 21.39 0.29 1 256 22 VAL N N 119.84 0.12 1 257 23 LEU H H 9.63 0.022 1 258 23 LEU HA H 5.51 0.022 1 259 23 LEU HB2 H 2.08 0.022 1 260 23 LEU HB3 H 1.39 0.022 1 261 23 LEU HG H 1.64 0.022 1 262 23 LEU HD1 H 0.86 0.022 2 263 23 LEU HD2 H 0.86 0.022 2 264 23 LEU C C 175.15 0.055 1 265 23 LEU CA C 52.96 0.29 1 266 23 LEU CB C 46.03 0.29 1 267 23 LEU CD1 C 26.81 0.29 1 268 23 LEU N N 129.64 0.12 1 269 24 LYS H H 8.99 0.022 1 270 24 LYS HA H 5.18 0.022 1 271 24 LYS HB2 H 2.07 0.022 1 272 24 LYS HB3 H 2.07 0.022 1 273 24 LYS HG2 H 1.49 0.022 1 274 24 LYS HG3 H 1.49 0.022 1 275 24 LYS HD2 H 1.86 0.022 1 276 24 LYS HD3 H 1.86 0.022 1 277 24 LYS HE2 H 2.92 0.022 1 278 24 LYS HE3 H 2.92 0.022 1 279 24 LYS C C 175.46 0.055 1 280 24 LYS CA C 55.17 0.29 1 281 24 LYS CB C 34.37 0.29 1 282 24 LYS CG C 25.54 0.29 1 283 24 LYS CD C 29.33 0.29 1 284 24 LYS CE C 41.83 0.29 1 285 24 LYS N N 126.64 0.12 1 286 25 PHE H H 7.83 0.022 1 287 25 PHE HA H 5.47 0.022 1 288 25 PHE HB2 H 3.36 0.022 1 289 25 PHE HB3 H 2.92 0.022 1 290 25 PHE HD1 H 7.16 0.022 1 291 25 PHE HD2 H 7.16 0.022 1 292 25 PHE C C 173.69 0.055 1 293 25 PHE CA C 54.96 0.29 1 294 25 PHE CB C 40.66 0.29 . 295 25 PHE N N 119.18 0.12 1 296 26 ASP H H 8.31 0.022 1 297 26 ASP HA H 4.65 0.022 1 298 26 ASP HB2 H 2.87 0.022 1 299 26 ASP HB3 H 2.71 0.022 1 300 26 ASP C C 176.31 0.055 1 301 26 ASP CA C 53.49 0.29 1 302 26 ASP CB C 41.55 0.29 1 303 26 ASP N N 119.30 0.12 1 304 27 SER H H 7.91 0.022 1 305 27 SER HA H 4.46 0.022 1 306 27 SER HB2 H 4.18 0.022 1 307 27 SER HB3 H 3.93 0.022 1 308 27 SER C C 173.91 0.055 1 309 27 SER CA C 57.92 0.29 1 310 27 SER CB C 64.04 0.29 1 311 27 SER N N 114.13 0.12 1 312 28 SER H H 8.45 0.022 1 313 28 SER HA H 4.45 0.022 1 314 28 SER HB2 H 4.01 0.022 1 315 28 SER HB3 H 4.01 0.022 1 316 28 SER C C 174.55 0.055 1 317 28 SER CA C 59.52 0.29 1 318 28 SER CB C 63.31 0.29 1 319 28 SER N N 115.51 0.12 1 320 29 ARG H H 7.92 0.022 1 321 29 ARG HA H 4.52 0.022 1 322 29 ARG HB2 H 1.74 0.022 1 323 29 ARG HB3 H 1.74 0.022 1 324 29 ARG HG2 H 1.50 0.022 1 325 29 ARG HG3 H 1.50 0.022 1 326 29 ARG HD2 H 3.16 0.022 1 327 29 ARG HD3 H 3.16 0.022 1 328 29 ARG C C 176.59 0.055 1 329 29 ARG CA C 54.80 0.29 1 330 29 ARG CB C 31.10 0.29 1 331 29 ARG CG C 26.55 0.29 1 332 29 ARG CD C 42.06 0.29 1 333 29 ARG N N 121.71 0.12 1 334 30 THR H H 8.38 0.022 1 335 30 THR HA H 4.23 0.022 1 336 30 THR HB H 3.82 0.022 1 337 30 THR HG2 H 1.15 0.022 1 338 30 THR CA C 60.36 0.29 1 339 30 THR CB C 69.76 0.29 1 340 30 THR N N 121.69 0.12 1 341 31 PRO C C 174.99 0.055 1 342 31 PRO CA C 62.34 0.29 1 343 31 PRO CB C 31.78 0.29 1 344 31 PRO CG C 27.61 0.29 1 345 31 PRO CD C 49.54 0.29 1 346 32 SER H H 8.73 0.022 1 347 32 SER HA H 4.43 0.022 1 348 32 SER HB2 H 4.00 0.022 1 349 32 SER HB3 H 4.00 0.022 1 350 32 SER C C 174.71 0.055 1 351 32 SER CA C 56.65 0.29 1 352 32 SER CB C 65.86 0.29 1 353 32 SER N N 118.41 0.12 1 354 33 ARG H H 8.89 0.022 1 355 33 ARG HA H 4.79 0.022 1 356 33 ARG C C 178.24 0.055 1 357 33 ARG CA C 60.23 0.29 1 358 33 ARG CB C 30.01 0.29 1 359 33 ARG CG C 27.33 0.29 1 360 33 ARG CD C 43.36 0.29 1 361 33 ARG N N 119.92 0.12 1 362 34 GLU H H 8.35 0.022 1 363 34 GLU HA H 3.90 0.022 1 364 34 GLU HB2 H 2.11 0.022 1 365 34 GLU HB3 H 2.11 0.022 1 366 34 GLU HG2 H 2.45 0.022 1 367 34 GLU HG3 H 2.25 0.022 1 368 34 GLU C C 178.80 0.055 1 369 34 GLU CA C 59.67 0.29 1 370 34 GLU CB C 29.06 0.29 1 371 34 GLU CG C 36.47 0.29 1 372 34 GLU N N 117.38 0.12 1 373 35 GLU H H 7.65 0.022 1 374 35 GLU HA H 3.98 0.022 1 375 35 GLU HB2 H 2.33 0.022 1 376 35 GLU HB3 H 1.82 0.022 1 377 35 GLU HG2 H 2.30 0.022 1 378 35 GLU HG3 H 2.30 0.022 1 379 35 GLU C C 179.67 0.055 1 380 35 GLU CA C 59.29 0.29 1 381 35 GLU CB C 29.57 0.29 1 382 35 GLU CG C 37.59 0.29 1 383 35 GLU N N 120.23 0.12 1 384 36 ILE H H 8.13 0.022 1 385 36 ILE HA H 3.29 0.022 1 386 36 ILE HB H 1.76 0.022 1 387 36 ILE HG2 H 0.55 0.022 1 388 36 ILE HD1 H 0.71 0.022 1 389 36 ILE C C 176.82 0.055 1 390 36 ILE CA C 66.17 0.29 1 391 36 ILE CB C 38.11 0.29 1 392 36 ILE CG2 C 16.75 0.29 1 393 36 ILE CD1 C 13.46 0.29 1 394 36 ILE N N 120.90 0.12 1 395 37 LYS H H 8.20 0.022 1 396 37 LYS HA H 3.52 0.022 1 397 37 LYS HB2 H 1.97 0.022 1 398 37 LYS HB3 H 1.89 0.022 1 399 37 LYS HG2 H 1.27 0.022 1 400 37 LYS HG3 H 1.27 0.022 1 401 37 LYS C C 177.60 0.055 1 402 37 LYS CA C 59.96 0.29 1 403 37 LYS CB C 32.84 0.29 1 404 37 LYS CG C 24.43 0.29 1 405 37 LYS CD C 29.95 0.29 1 406 37 LYS CE C 41.51 0.29 1 407 37 LYS N N 119.76 0.12 1 408 38 GLU H H 7.71 0.022 1 409 38 GLU HA H 3.90 0.022 1 410 38 GLU HB2 H 1.75 0.022 1 411 38 GLU HB3 H 1.75 0.022 1 412 38 GLU HG2 H 2.10 0.022 1 413 38 GLU HG3 H 2.10 0.022 1 414 38 GLU C C 178.42 0.055 1 415 38 GLU CA C 59.40 0.29 1 416 38 GLU CB C 29.38 0.29 1 417 38 GLU CG C 36.43 0.29 1 418 38 GLU N N 116.22 0.12 1 419 39 LEU H H 7.79 0.022 1 420 39 LEU HA H 4.15 0.022 1 421 39 LEU HB2 H 1.75 0.022 1 422 39 LEU HB3 H 1.75 0.022 1 423 39 LEU HD1 H 0.95 0.022 1 424 39 LEU HD2 H 0.89 0.022 1 425 39 LEU C C 179.96 0.055 1 426 39 LEU CA C 57.77 0.29 1 427 39 LEU CB C 42.26 0.29 1 428 39 LEU CD2 C 25.85 0.29 1 429 39 LEU N N 120.66 0.12 1 430 40 ILE H H 8.45 0.022 1 431 40 ILE HA H 3.35 0.022 1 432 40 ILE HB H 1.70 0.022 1 433 40 ILE HG12 H 1.44 0.022 1 434 40 ILE HG13 H 1.44 0.022 1 435 40 ILE HG2 H 0.56 0.022 1 436 40 ILE HD1 H 0.18 0.022 1 437 40 ILE C C 175.57 0.055 1 438 40 ILE CA C 65.13 0.29 1 439 40 ILE CB C 37.17 0.29 1 440 40 ILE CG2 C 17.90 0.29 1 441 40 ILE CD1 C 12.96 0.29 1 442 40 ILE N N 120.24 0.12 1 443 41 ALA H H 8.35 0.022 1 444 41 ALA HA H 3.82 0.022 1 445 41 ALA HB H 1.56 0.022 1 446 41 ALA C C 179.86 0.055 1 447 41 ALA CA C 55.25 0.29 1 448 41 ALA CB C 17.41 0.29 1 449 41 ALA N N 121.37 0.12 1 450 42 LYS H H 8.06 0.022 1 451 42 LYS HA H 4.14 0.022 1 452 42 LYS HB2 H 2.00 0.022 1 453 42 LYS HB3 H 2.00 0.022 1 454 42 LYS HG2 H 1.66 0.022 1 455 42 LYS HG3 H 1.52 0.022 1 456 42 LYS HD2 H 1.75 0.022 1 457 42 LYS HD3 H 1.75 0.022 1 458 42 LYS HE2 H 3.02 0.022 1 459 42 LYS HE3 H 3.02 0.022 1 460 42 LYS C C 179.36 0.055 1 461 42 LYS CA C 58.66 0.29 1 462 42 LYS CB C 32.08 0.29 1 463 42 LYS CG C 24.74 0.29 1 464 42 LYS CD C 28.91 0.29 1 465 42 LYS CE C 41.93 0.29 1 466 42 LYS N N 116.41 0.12 1 467 43 HIS H H 8.29 0.022 1 468 43 HIS HA H 4.10 0.022 1 469 43 HIS HB2 H 3.37 0.022 1 470 43 HIS HB3 H 3.20 0.022 1 471 43 HIS C C 177.26 0.055 1 472 43 HIS CA C 60.22 0.29 1 473 43 HIS CB C 29.35 0.29 1 474 43 HIS N N 119.09 0.12 1 475 44 GLU H H 8.35 0.022 1 476 44 GLU HA H 4.24 0.022 1 477 44 GLU HB2 H 1.81 0.022 1 478 44 GLU HB3 H 1.81 0.022 1 479 44 GLU HG2 H 2.24 0.022 1 480 44 GLU HG3 H 2.24 0.022 1 481 44 GLU C C 176.20 0.055 1 482 44 GLU CA C 55.25 0.29 1 483 44 GLU CB C 30.64 0.29 1 484 44 GLU CG C 37.50 0.29 1 485 44 GLU N N 113.32 0.12 1 486 45 GLY H H 7.91 0.022 1 487 45 GLY HA2 H 3.91 0.022 1 488 45 GLY HA3 H 3.91 0.022 1 489 45 GLY C C 174.92 0.055 1 490 45 GLY CA C 46.90 0.29 1 491 45 GLY N N 110.99 0.12 1 492 46 VAL H H 7.86 0.022 1 493 46 VAL HA H 4.73 0.022 1 494 46 VAL HB H 2.15 0.022 1 495 46 VAL HG1 H 0.80 0.022 1 496 46 VAL HG2 H 0.67 0.022 1 497 46 VAL C C 174.28 0.055 1 498 46 VAL CA C 58.27 0.29 1 499 46 VAL CB C 35.38 0.29 1 500 46 VAL CG1 C 21.62 0.29 1 501 46 VAL CG2 C 18.61 0.29 1 502 46 VAL N N 111.04 0.12 1 503 47 ASP H H 8.08 0.022 1 504 47 ASP HA H 4.44 0.022 1 505 47 ASP HB2 H 2.75 0.022 1 506 47 ASP HB3 H 2.57 0.022 1 507 47 ASP C C 177.74 0.055 1 508 47 ASP CA C 54.20 0.29 1 509 47 ASP CB C 41.80 0.29 1 510 47 ASP N N 121.19 0.12 1 511 48 LYS H H 8.61 0.022 1 512 48 LYS HA H 3.88 0.022 1 513 48 LYS HB2 H 1.75 0.022 1 514 48 LYS HB3 H 1.75 0.022 1 515 48 LYS HG2 H 1.36 0.022 1 516 48 LYS HG3 H 1.36 0.022 1 517 48 LYS HD2 H 1.56 0.022 1 518 48 LYS HD3 H 1.56 0.022 1 519 48 LYS C C 177.02 0.055 1 520 48 LYS CA C 59.29 0.29 1 521 48 LYS CB C 31.72 0.29 1 522 48 LYS CG C 24.02 0.29 1 523 48 LYS CD C 29.87 0.29 1 524 48 LYS CE C 41.76 0.29 1 525 48 LYS N N 124.51 0.12 1 526 49 GLU H H 8.76 0.022 1 527 49 GLU HA H 4.25 0.022 1 528 49 GLU HB2 H 2.01 0.022 1 529 49 GLU HB3 H 2.01 0.022 1 530 49 GLU HG2 H 2.29 0.022 1 531 49 GLU HG3 H 2.29 0.022 1 532 49 GLU C C 177.57 0.055 1 533 49 GLU CA C 58.10 0.29 1 534 49 GLU CB C 28.63 0.29 1 535 49 GLU CG C 36.21 0.29 1 536 49 GLU N N 117.39 0.12 1 537 50 LEU H H 7.91 0.022 1 538 50 LEU HA H 4.37 0.022 1 539 50 LEU HB2 H 2.24 0.022 1 540 50 LEU HB3 H 1.85 0.022 1 541 50 LEU HG H 1.55 0.022 1 542 50 LEU HD1 H 0.98 0.022 1 543 50 LEU HD2 H 0.62 0.022 1 544 50 LEU C C 175.25 0.055 1 545 50 LEU CA C 54.23 0.29 1 546 50 LEU CB C 40.28 0.29 1 547 50 LEU CG C 27.35 0.29 1 548 50 LEU CD1 C 24.68 0.29 1 549 50 LEU CD2 C 21.17 0.29 1 550 50 LEU N N 118.31 0.12 1 551 51 VAL H H 7.39 0.022 1 552 51 VAL HA H 4.38 0.022 1 553 51 VAL HB H 2.30 0.022 1 554 51 VAL HG1 H 0.80 0.022 2 555 51 VAL HG2 H 0.80 0.022 2 556 51 VAL C C 174.52 0.055 1 557 51 VAL CA C 61.95 0.29 1 558 51 VAL CB C 32.03 0.29 1 559 51 VAL CG1 C 21.87 0.29 1 560 51 VAL N N 118.76 0.12 1 561 52 ILE H H 9.29 0.022 1 562 52 ILE HA H 4.58 0.022 1 563 52 ILE HB H 2.20 0.022 1 564 52 ILE HG12 H 1.84 0.022 1 565 52 ILE HG13 H 1.56 0.022 1 566 52 ILE HG2 H 0.94 0.022 1 567 52 ILE HD1 H 0.89 0.022 1 568 52 ILE C C 176.18 0.055 1 569 52 ILE CA C 57.99 0.29 1 570 52 ILE CB C 38.03 0.29 1 571 52 ILE CG2 C 17.18 0.29 1 572 52 ILE CD1 C 10.30 0.29 1 573 52 ILE N N 127.75 0.12 1 574 53 VAL H H 9.06 0.022 1 575 53 VAL HA H 4.28 0.022 1 576 53 VAL HB H 2.04 0.022 1 577 53 VAL HG1 H 1.03 0.022 1 578 53 VAL HG2 H 0.84 0.022 1 579 53 VAL C C 175.14 0.055 1 580 53 VAL CA C 62.05 0.29 1 581 53 VAL CB C 32.63 0.29 1 582 53 VAL CG1 C 21.34 0.29 1 583 53 VAL N N 130.67 0.12 1 584 54 ASP H H 8.14 0.022 1 585 54 ASP HA H 4.81 0.022 1 586 54 ASP HB2 H 2.99 0.022 1 587 54 ASP HB3 H 2.66 0.022 1 588 54 ASP C C 176.52 0.055 1 589 54 ASP CA C 54.48 0.29 1 590 54 ASP CB C 42.56 0.29 1 591 54 ASP N N 128.37 0.12 1 592 55 ASN H H 8.80 0.022 1 593 55 ASN HA H 4.67 0.022 1 594 55 ASN HB2 H 2.90 0.022 1 595 55 ASN HB3 H 2.81 0.022 1 596 55 ASN C C 175.29 0.055 1 597 55 ASN CA C 54.29 0.29 1 598 55 ASN CB C 38.98 0.29 1 599 55 ASN N N 120.56 0.12 1 600 56 ASN H H 8.55 0.022 1 601 56 ASN HA H 4.85 0.022 1 602 56 ASN HB2 H 2.84 0.022 1 603 56 ASN HB3 H 2.84 0.022 1 604 56 ASN C C 174.42 0.055 1 605 56 ASN CA C 53.42 0.29 1 606 56 ASN CB C 38.91 0.29 1 607 56 ASN N N 119.03 0.12 1 608 57 LYS H H 8.25 0.022 1 609 57 LYS HA H 4.68 0.022 1 610 57 LYS HB2 H 1.81 0.022 1 611 57 LYS HB3 H 1.81 0.022 1 612 57 LYS HG2 H 1.44 0.022 1 613 57 LYS HG3 H 1.44 0.022 1 614 57 LYS HD2 H 1.71 0.022 1 615 57 LYS HD3 H 1.71 0.022 1 616 57 LYS HE2 H 2.91 0.022 1 617 57 LYS HE3 H 2.82 0.022 1 618 57 LYS C C 174.74 0.055 1 619 57 LYS CA C 55.33 0.29 1 620 57 LYS CB C 33.33 0.29 1 621 57 LYS CG C 23.97 0.29 1 622 57 LYS CD C 29.11 0.29 1 623 57 LYS CE C 41.91 0.29 1 624 57 LYS N N 121.16 0.12 1 625 58 GLN H H 8.45 0.022 1 626 58 GLN HA H 4.77 0.022 1 627 58 GLN HB2 H 2.12 0.022 1 628 58 GLN HB3 H 2.12 0.022 1 629 58 GLN HG2 H 2.40 0.022 1 630 58 GLN HG3 H 2.40 0.022 1 631 58 GLN C C 175.30 0.055 1 632 58 GLN CA C 54.79 0.29 1 633 58 GLN CB C 30.48 0.29 1 634 58 GLN CG C 33.63 0.29 1 635 58 GLN N N 121.78 0.12 1 636 59 LEU H H 8.80 0.022 1 637 59 LEU HA H 4.79 0.022 1 638 59 LEU HB2 H 1.71 0.022 1 639 59 LEU HB3 H 1.71 0.022 1 640 59 LEU HG H 1.71 0.022 1 641 59 LEU HD1 H 0.95 0.022 2 642 59 LEU HD2 H 0.95 0.022 2 643 59 LEU C C 177.07 0.055 1 644 59 LEU CA C 54.69 0.29 1 645 59 LEU CB C 41.92 0.29 1 646 59 LEU CG C 27.57 0.29 1 647 59 LEU CD1 C 24.18 0.29 1 648 59 LEU N N 127.79 0.12 1 649 60 THR H H 8.47 0.022 1 650 60 THR HA H 4.13 0.022 1 651 60 THR HB H 4.18 0.022 1 652 60 THR HG2 H 1.23 0.022 1 653 60 THR C C 175.04 0.055 1 654 60 THR CA C 62.86 0.29 1 655 60 THR CB C 68.83 0.29 1 656 60 THR CG2 C 22.01 0.29 1 657 60 THR N N 119.20 0.12 1 658 61 GLY H H 8.56 0.022 1 659 61 GLY HA2 H 4.11 0.022 1 660 61 GLY HA3 H 4.11 0.022 1 661 61 GLY C C 173.13 0.055 1 662 61 GLY CA C 44.69 0.29 1 663 61 GLY N N 113.12 0.12 1 664 62 LYS H H 8.19 0.022 1 665 62 LYS HA H 4.19 0.022 1 666 62 LYS HB2 H 1.63 0.022 1 667 62 LYS HB3 H 1.63 0.022 1 668 62 LYS HG2 H 1.33 0.022 1 669 62 LYS HG3 H 1.20 0.022 1 670 62 LYS HE2 H 3.11 0.022 1 671 62 LYS HE3 H 3.11 0.022 1 672 62 LYS C C 176.44 0.055 1 673 62 LYS CA C 56.73 0.29 1 674 62 LYS CB C 33.31 0.29 1 675 62 LYS CG C 24.90 0.29 1 676 62 LYS CD C 28.61 0.29 1 677 62 LYS CE C 41.98 0.29 1 678 62 LYS N N 118.92 0.12 1 679 63 HIS H H 8.50 0.022 1 680 63 HIS HA H 3.96 0.022 1 681 63 HIS HB2 H 3.12 0.022 1 682 63 HIS HB3 H 2.76 0.022 1 683 63 HIS C C 172.94 0.055 1 684 63 HIS CA C 54.22 0.29 1 685 63 HIS CB C 27.92 0.29 1 686 63 HIS N N 116.48 0.12 1 687 64 GLU H H 7.00 0.022 1 688 64 GLU HA H 5.41 0.022 1 689 64 GLU HB2 H 1.85 0.022 1 690 64 GLU HB3 H 1.77 0.022 1 691 64 GLU HG2 H 2.02 0.022 1 692 64 GLU HG3 H 2.02 0.022 1 693 64 GLU C C 174.45 0.055 1 694 64 GLU CA C 55.24 0.29 1 695 64 GLU CB C 34.21 0.29 1 696 64 GLU CG C 36.61 0.29 1 697 64 GLU N N 117.19 0.12 1 698 65 ILE H H 9.08 0.022 1 699 65 ILE HA H 5.15 0.022 1 700 65 ILE HB H 1.81 0.022 1 701 65 ILE HG12 H 1.28 0.022 1 702 65 ILE HG13 H 1.28 0.022 1 703 65 ILE HG2 H 0.99 0.022 1 704 65 ILE HD1 H 0.85 0.022 1 705 65 ILE C C 173.76 0.055 1 706 65 ILE CA C 59.19 0.29 1 707 65 ILE CB C 43.18 0.29 1 708 65 ILE CG1 C 28.33 0.29 1 709 65 ILE CG2 C 18.13 0.29 1 710 65 ILE CD1 C 14.52 0.29 1 711 65 ILE N N 122.14 0.12 1 712 66 GLU H H 8.70 0.022 1 713 66 GLU HA H 5.17 0.022 1 714 66 GLU HB2 H 1.94 0.022 1 715 66 GLU HB3 H 1.94 0.022 1 716 66 GLU HG2 H 2.21 0.022 1 717 66 GLU HG3 H 2.03 0.022 1 718 66 GLU C C 175.43 0.055 1 719 66 GLU CA C 53.92 0.29 1 720 66 GLU CB C 33.12 0.29 1 721 66 GLU CG C 36.53 0.29 1 722 66 GLU N N 124.40 0.12 1 723 67 GLY H H 7.45 0.022 1 724 67 GLY HA2 H 4.33 0.022 1 725 67 GLY HA3 H 3.61 0.022 1 726 67 GLY C C 170.26 0.055 1 727 67 GLY CA C 45.19 0.29 1 728 67 GLY N N 109.73 0.12 1 729 68 TYR H H 8.09 0.022 1 730 68 TYR HA H 5.84 0.022 1 731 68 TYR HB2 H 3.00 0.022 1 732 68 TYR HB3 H 3.00 0.022 1 733 68 TYR HD1 H 7.08 0.022 1 734 68 TYR HD2 H 7.08 0.022 1 735 68 TYR C C 175.78 0.055 1 736 68 TYR CA C 55.56 0.29 1 737 68 TYR CB C 42.18 0.29 1 738 68 TYR N N 118.58 0.12 1 739 69 THR H H 9.16 0.022 1 740 69 THR HA H 5.25 0.022 1 741 69 THR HB H 3.90 0.022 1 742 69 THR C C 170.86 0.055 1 743 69 THR CA C 59.59 0.29 1 744 69 THR CB C 72.17 0.29 1 745 69 THR CG2 C 21.87 0.29 1 746 69 THR N N 121.43 0.12 1 747 70 LYS H H 8.53 0.022 1 748 70 LYS HA H 5.25 0.022 1 749 70 LYS HB2 H 1.51 0.022 1 750 70 LYS HB3 H 1.32 0.022 1 751 70 LYS HG2 H 1.12 0.022 1 752 70 LYS HG3 H 1.12 0.022 1 753 70 LYS C C 174.65 0.055 1 754 70 LYS CA C 54.04 0.29 1 755 70 LYS CB C 36.20 0.29 1 756 70 LYS CG C 24.91 0.29 1 757 70 LYS CD C 28.81 0.29 1 758 70 LYS CE C 44.41 0.29 1 759 70 LYS N N 125.19 0.12 1 760 71 ILE H H 8.58 0.022 1 761 71 ILE HA H 5.05 0.022 1 762 71 ILE HB H 1.61 0.022 1 763 71 ILE HG12 H 1.44 0.022 1 764 71 ILE HG13 H 1.44 0.022 1 765 71 ILE HG2 H 0.82 0.022 1 766 71 ILE HD1 H 0.82 0.022 1 767 71 ILE C C 177.30 0.055 1 768 71 ILE CA C 59.68 0.29 1 769 71 ILE CB C 39.99 0.29 1 770 71 ILE CG2 C 18.30 0.29 1 771 71 ILE CD1 C 14.05 0.29 1 772 71 ILE N N 119.20 0.12 1 773 72 TYR H H 9.06 0.022 1 774 72 TYR HA H 4.71 0.022 1 775 72 TYR HB2 H 3.39 0.022 1 776 72 TYR HB3 H 2.78 0.022 1 777 72 TYR HD1 H 7.33 0.022 1 778 72 TYR HD2 H 7.33 0.022 1 779 72 TYR HE1 H 7.12 0.022 1 780 72 TYR HE2 H 7.12 0.022 1 781 72 TYR C C 175.84 0.055 1 782 72 TYR CA C 60.37 0.29 1 783 72 TYR CB C 41.88 0.29 1 784 72 TYR N N 129.11 0.12 1 785 73 ALA H H 8.85 0.022 1 786 73 ALA HA H 4.14 0.022 1 787 73 ALA HB H 1.47 0.022 1 788 73 ALA C C 177.68 0.055 1 789 73 ALA CA C 54.00 0.29 1 790 73 ALA CB C 19.94 0.29 1 791 73 ALA N N 119.54 0.12 1 792 74 ASP H H 7.65 0.022 1 793 74 ASP HA H 4.52 0.022 1 794 74 ASP HB2 H 3.15 0.022 1 795 74 ASP HB3 H 2.93 0.022 1 796 74 ASP C C 174.08 0.055 1 797 74 ASP CA C 52.34 0.29 1 798 74 ASP CB C 42.05 0.29 1 799 74 ASP N N 108.54 0.12 1 800 75 LYS H H 8.98 0.022 1 801 75 LYS HA H 3.99 0.022 1 802 75 LYS HB2 H 1.86 0.022 1 803 75 LYS HB3 H 1.86 0.022 1 804 75 LYS CA C 60.58 0.29 1 805 75 LYS CB C 29.98 0.29 1 806 75 LYS N N 120.07 0.12 1 807 76 PRO C C 179.47 0.055 1 808 76 PRO CA C 66.08 0.29 1 809 76 PRO CB C 30.64 0.29 1 810 77 SER H H 8.08 0.022 1 811 77 SER HA H 4.04 0.022 1 812 77 SER HB2 H 3.88 0.022 1 813 77 SER HB3 H 3.88 0.022 1 814 77 SER C C 174.21 0.055 1 815 77 SER CA C 62.69 0.29 1 816 77 SER CB C 66.94 0.29 1 817 77 SER N N 113.15 0.12 1 818 78 ALA H H 7.10 0.022 1 819 78 ALA HA H 2.25 0.022 1 820 78 ALA HB H 0.77 0.022 1 821 78 ALA C C 178.05 0.055 1 822 78 ALA CA C 54.63 0.29 1 823 78 ALA CB C 16.97 0.29 1 824 78 ALA N N 124.44 0.12 1 825 79 MET H H 7.59 0.022 1 826 79 MET HA H 3.75 0.022 1 827 79 MET HB2 H 1.98 0.022 1 828 79 MET HB3 H 1.92 0.022 1 829 79 MET HG2 H 2.43 0.022 1 830 79 MET HG3 H 2.26 0.022 1 831 79 MET C C 177.64 0.055 1 832 79 MET CA C 57.13 0.29 1 833 79 MET CB C 32.10 0.29 1 834 79 MET N N 110.63 0.12 1 835 80 LEU H H 7.32 0.022 1 836 80 LEU HA H 3.94 0.022 1 837 80 LEU HB2 H 1.17 0.022 1 838 80 LEU HB3 H 0.83 0.022 1 839 80 LEU HD1 H 0.71 0.022 1 840 80 LEU HD2 H 0.61 0.022 1 841 80 LEU C C 179.27 0.055 1 842 80 LEU CA C 56.54 0.29 1 843 80 LEU CB C 42.38 0.29 1 844 80 LEU CD1 C 23.62 0.29 1 845 80 LEU N N 118.47 0.12 1 846 81 TYR H H 7.29 0.022 1 847 81 TYR HA H 4.80 0.022 1 848 81 TYR HB2 H 3.46 0.022 1 849 81 TYR HB3 H 3.00 0.022 1 850 81 TYR C C 176.00 0.055 1 851 81 TYR CA C 58.26 0.29 1 852 81 TYR CB C 39.03 0.29 1 853 81 TYR N N 114.10 0.12 1 854 82 GLU H H 7.61 0.022 1 855 82 GLU HA H 4.96 0.022 1 856 82 GLU HB2 H 2.07 0.022 1 857 82 GLU HB3 H 2.07 0.022 1 858 82 GLU HG2 H 2.33 0.022 1 859 82 GLU HG3 H 2.33 0.022 1 860 82 GLU CA C 52.64 0.29 1 861 82 GLU CB C 28.62 0.29 1 862 82 GLU N N 119.87 0.12 1 863 83 PRO C C 177.07 0.055 1 864 83 PRO CA C 63.93 0.29 1 865 83 PRO CB C 31.95 0.29 1 866 83 PRO CG C 27.01 0.29 1 867 83 PRO CD C 50.77 0.29 1 868 84 ASP H H 8.48 0.022 1 869 84 ASP HA H 4.65 0.022 1 870 84 ASP HB2 H 2.71 0.022 1 871 84 ASP HB3 H 2.71 0.022 1 872 84 ASP CA C 53.80 0.29 1 873 84 ASP CB C 40.51 0.29 1 874 84 ASP N N 117.07 0.12 1 875 86 GLU C C 178.12 0.055 1 876 86 GLU CA C 57.18 0.29 1 877 86 GLU CB C 30.04 0.29 1 878 86 GLU CG C 35.36 0.29 1 879 87 LEU H H 7.70 0.022 1 880 87 LEU HA H 4.04 0.022 1 881 87 LEU C C 177.21 0.055 1 882 87 LEU CA C 55.42 0.29 1 883 87 LEU CB C 42.04 0.29 1 884 87 LEU CG C 26.91 0.29 1 885 87 LEU CD1 C 24.69 0.29 1 886 87 LEU CD2 C 23.68 0.29 1 887 87 LEU N N 120.75 0.12 1 888 88 ILE H H 7.90 0.022 1 889 88 ILE HA H 4.16 0.022 1 890 88 ILE HB H 1.88 0.022 1 891 88 ILE HG12 H 1.46 0.022 1 892 88 ILE HG13 H 1.46 0.022 1 893 88 ILE HG2 H 0.89 0.022 1 894 88 ILE HD1 H 0.86 0.022 1 895 88 ILE C C 175.99 0.055 1 896 88 ILE CA C 61.04 0.29 1 897 88 ILE CB C 38.42 0.29 1 898 88 ILE CG1 C 27.27 0.29 1 899 88 ILE CG2 C 17.51 0.29 1 900 88 ILE CD1 C 12.94 0.29 1 901 88 ILE N N 120.37 0.12 1 902 89 ARG H H 8.17 0.022 1 903 89 ARG HA H 4.33 0.022 1 904 89 ARG HB2 H 1.76 0.022 1 905 89 ARG HB3 H 1.76 0.022 1 906 89 ARG HG2 H 1.59 0.022 1 907 89 ARG HG3 H 1.59 0.022 1 908 89 ARG C C 174.90 0.055 1 909 89 ARG CA C 55.82 0.29 1 910 89 ARG CB C 30.32 0.29 1 911 89 ARG CG C 26.76 0.29 1 912 89 ARG CD C 43.20 0.29 1 913 89 ARG N N 124.90 0.12 1 914 90 ASN H H 7.94 0.022 1 915 90 ASN HA H 4.51 0.022 1 916 90 ASN C C 176.18 0.055 1 917 90 ASN CA C 54.59 0.29 1 918 90 ASN CB C 40.80 0.29 1 919 90 ASN N N 125.40 0.12 1 920 91 GLY H H 8.28 0.022 1 921 91 GLY HA2 H 3.90 0.022 1 922 91 GLY HA3 H 3.90 0.022 1 923 91 GLY C C 174.31 0.055 1 924 91 GLY CA C 45.87 0.29 1 925 91 GLY N N 113.73 0.12 1 926 92 LEU H H 8.03 0.022 1 927 92 LEU HA H 4.33 0.022 1 928 92 LEU HB2 H 1.63 0.022 1 929 92 LEU HB3 H 1.63 0.022 1 930 92 LEU HG H 1.59 0.022 1 931 92 LEU HD1 H 0.94 0.022 1 932 92 LEU HD2 H 0.88 0.022 1 933 92 LEU C C 177.71 0.055 1 934 92 LEU CA C 55.28 0.29 1 935 92 LEU CB C 42.09 0.29 1 936 92 LEU CG C 26.99 0.29 1 937 92 LEU CD1 C 24.79 0.29 1 938 92 LEU CD2 C 23.80 0.29 1 939 92 LEU N N 120.35 0.12 1 940 93 LYS H H 8.25 0.022 1 941 93 LYS HA H 4.79 0.022 1 942 93 LYS C C 174.62 0.055 1 943 93 LYS CA C 56.42 0.29 1 944 93 LYS CB C 32.69 0.29 1 945 93 LYS CG C 24.53 0.29 1 946 93 LYS CD C 29.12 0.29 1 947 93 LYS CE C 43.09 0.29 1 948 93 LYS N N 121.78 0.12 1 949 94 GLN H H 8.37 0.022 1 950 94 GLN HA H 4.24 0.022 1 951 94 GLN C C 176.03 0.055 1 952 94 GLN CA C 55.84 0.29 1 953 94 GLN CB C 29.42 0.29 1 954 94 GLN CG C 33.71 0.29 1 955 94 GLN N N 121.90 0.12 1 956 95 LYS H H 8.30 0.022 1 957 95 LYS HA H 4.27 0.022 1 958 95 LYS HB2 H 1.81 0.022 1 959 95 LYS HB3 H 1.81 0.022 1 960 95 LYS HG2 H 1.38 0.022 1 961 95 LYS HG3 H 1.38 0.022 1 962 95 LYS HE2 H 3.02 0.022 1 963 95 LYS HE3 H 3.02 0.022 1 964 95 LYS C C 176.43 0.055 1 965 95 LYS CA C 56.80 0.29 1 966 95 LYS CB C 32.75 0.29 1 967 95 LYS CG C 24.57 0.29 1 968 95 LYS CD C 29.23 0.29 1 969 95 LYS CE C 41.92 0.29 1 970 95 LYS N N 122.36 0.12 1 971 96 GLU H H 8.42 0.022 1 972 96 GLU HA H 4.26 0.022 1 973 96 GLU HB2 H 2.05 0.022 1 974 96 GLU HB3 H 1.95 0.022 1 975 96 GLU HG2 H 2.28 0.022 1 976 96 GLU HG3 H 2.28 0.022 1 977 96 GLU C C 176.01 0.055 1 978 96 GLU CA C 56.32 0.29 1 979 96 GLU CB C 30.12 0.29 1 980 96 GLU CG C 36.11 0.29 1 981 96 GLU N N 122.31 0.12 1 982 97 ALA H H 8.32 0.022 1 983 97 ALA HA H 4.35 0.022 1 984 97 ALA HB H 1.40 0.022 1 985 97 ALA C C 177.50 0.055 1 986 97 ALA CA C 52.40 0.29 1 987 97 ALA CB C 18.94 0.29 1 988 97 ALA N N 125.63 0.12 1 989 98 LYS H H 8.30 0.022 1 990 98 LYS HA H 4.35 0.022 1 991 98 LYS HB2 H 1.84 0.022 1 992 98 LYS HB3 H 1.84 0.022 1 993 98 LYS HG2 H 1.48 0.022 1 994 98 LYS HG3 H 1.48 0.022 1 995 98 LYS HD2 H 1.75 0.022 1 996 98 LYS HD3 H 1.75 0.022 1 997 98 LYS CA C 56.37 0.29 1 998 98 LYS CB C 32.93 0.29 1 999 98 LYS CG C 24.50 0.29 1 1000 98 LYS CD C 28.97 0.29 1 1001 98 LYS N N 120.98 0.12 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 147,148 213,213,213,214,214,214 stop_ save_