data_6592 #Corrected using PDB structure: 1X3QA # #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 F HA 5.54 4.79 # 8 A HA 4.23 4.94 # 11 D HA 4.64 5.82 # 13 I HA 4.00 2.81 # 26 L HA 3.63 4.96 # 32 G HA 4.03 4.75 # 35 C HA 5.31 4.54 # 56 E HA 4.24 5.01 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 5 F N 116.41 129.75 # 13 I N 122.41 106.69 # 29 W N 128.41 111.03 # 38 V N 123.61 113.55 # 44 A N 128.91 117.88 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.00 N/A N/A N/A -0.09 -0.33 # #bmr6592.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6592.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -0.09 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 N/A N/A N/A +/-0.80 +/-0.13 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.496 N/A N/A N/A 0.403 0.346 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.197 N/A N/A N/A 2.726 0.460 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chromo 2 domain of cpSRP43 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vaithiyalingam Sivaraja . . 2 Thallapuranam "Suresh Kumar" Krishnaswamy . 3 Henry Ralph . . 4 Yu Chin . . stop_ _BMRB_accession_number 6592 _BMRB_flat_file_name bmr6592.str _Entry_type new _Submission_date 2005-04-12 _Accession_date 2005-04-13 _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" 280 "15N chemical shifts" 52 stop_ loop_ _Related_BMRB_accession_number _Relationship 6593 "Chromo 3 domain of cpSRP43" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Three-dimensional structures of the chromo domains of cpSRP43. ; _Citation_status published _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sivaraja Vaithiyalingam . . 2 "Suresh Kumar" Thallapuranam Krishnaswamy . 3 Leena Philominathan Sagaya-Theresa . 4 Chang Anne . . 5 Vidya Chitturi . . 6 Goforth Robyn L. . 7 Rajalingam Dakshinamurthy . . 8 Arvind Kannan . . 9 Ye Jian-Liang . . 10 Chou Jonathan . . 11 Henry Ralph . . 12 Yu Chin . . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "Chromo2 domain of cpSRP43" _Abbreviation_common "Chromo2 domain of cpSRP43" loop_ _Mol_system_component_name _Mol_label "Chromo 2 domain" $Chromo_2_domain stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" _Details "Chromo 2 domain" save_ ######################## # Monomeric polymers # ######################## save_Chromo_2_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Chromo 2 domain" _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; GSQVFEYAEVDEIVEKRGKG KDVEYLVRWKDGGDCEWVKG VHVAEDVAKDYEDGLEY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 VAL 5 PHE 6 GLU 7 TYR 8 ALA 9 GLU 10 VAL 11 ASP 12 GLU 13 ILE 14 VAL 15 GLU 16 LYS 17 ARG 18 GLY 19 LYS 20 GLY 21 LYS 22 ASP 23 VAL 24 GLU 25 TYR 26 LEU 27 VAL 28 ARG 29 TRP 30 LYS 31 ASP 32 GLY 33 GLY 34 ASP 35 CYS 36 GLU 37 TRP 38 VAL 39 LYS 40 GLY 41 VAL 42 HIS 43 VAL 44 ALA 45 GLU 46 ASP 47 VAL 48 ALA 49 LYS 50 ASP 51 TYR 52 GLU 53 ASP 54 GLY 55 LEU 56 GLU 57 TYR stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Chromo_2_domain Arabdopsis 3702 Eubacteria Viridiplantae Arabidopsis thaliana 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 $Chromo_2_domain "recombinant technology" E.coli ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CD2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Chromo_2_domain 0.75 mM 0.5 0.8 "[U-15N; U-13C]" stop_ save_ ############################ # Computer software used # ############################ save_XWIN_NMR _Saveframe_category software _Name "XWIN NMR" _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker ? ? stop_ _Details "Data analysis" save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700_MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 700 _Details "700 MHz Avance" save_ ####################### # Sample conditions # ####################### save_CD2_experimental_conditions _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 0.1 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Chromo-2_domain_shifts _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 C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Chromo-2_domain _Saveframe_category assigned_chemical_shifts loop_ _Software_label $XWIN_NMR stop_ _Sample_conditions_label $CD2_experimental_conditions _Chem_shift_reference_set_label $Chromo-2_domain_shifts _Mol_system_component_name "Chromo 2 domain" 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 GLY H H 7.84 0.0 1 2 1 GLY HA2 H 4.00 0.0 1 3 1 GLY HA3 H 4.00 0.0 1 4 1 GLY N N 107.21 0.0 1 5 3 GLN HE21 H 6.79 0.0 1 6 3 GLN HE22 H 7.43 0.0 1 7 4 VAL H H 8.01 0.0 1 8 4 VAL HA H 4.07 0.0 1 9 4 VAL HB H 1.83 0.0 1 10 4 VAL HG1 H 0.73 0.0 1 11 4 VAL HG2 H 0.81 0.0 1 12 4 VAL N N 120.41 0.0 1 13 5 PHE H H 8.49 0.0 1 14 5 PHE HA H 5.54 0.0 1 15 5 PHE HB2 H 2.65 0.0 2 16 5 PHE HB3 H 2.77 0.0 2 17 5 PHE N N 116.41 0.0 1 18 7 TYR H H 8.60 0.0 1 19 7 TYR HA H 4.53 0.0 1 20 7 TYR HB2 H 2.89 0.0 2 21 7 TYR HB3 H 3.15 0.0 2 22 7 TYR HD1 H 7.17 0.0 1 23 7 TYR HD2 H 7.17 0.0 1 24 7 TYR HE1 H 6.72 0.0 1 25 7 TYR HE2 H 6.72 0.0 1 26 8 ALA H H 7.96 0.0 1 27 8 ALA HA H 4.22 0.0 1 28 8 ALA HB H 1.28 0.0 1 29 8 ALA N N 121.71 0.0 1 30 9 GLU H H 8.12 0.0 1 31 9 GLU HA H 4.54 0.0 1 32 9 GLU HB2 H 2.24 0.0 1 33 9 GLU HB3 H 2.24 0.0 1 34 9 GLU HG2 H 2.34 0.0 1 35 9 GLU HG3 H 2.34 0.0 1 36 9 GLU N N 115.41 0.0 1 37 10 VAL H H 8.59 0.0 1 38 10 VAL HA H 3.84 0.0 1 39 10 VAL HB H 1.91 0.0 1 40 10 VAL HG1 H 0.51 0.0 1 41 10 VAL HG2 H 0.51 0.0 1 42 10 VAL N N 123.71 0.0 1 43 11 ASP H H 9.05 0.0 1 44 11 ASP HA H 4.63 0.0 1 45 11 ASP HB2 H 2.15 0.0 2 46 11 ASP HB3 H 2.39 0.0 2 47 11 ASP N N 126.01 0.0 1 48 12 GLU H H 7.23 0.0 1 49 12 GLU HA H 4.36 0.0 1 50 12 GLU HB2 H 1.79 0.0 1 51 12 GLU HB3 H 1.79 0.0 1 52 12 GLU HG2 H 1.91 0.0 1 53 12 GLU HG3 H 1.91 0.0 1 54 12 GLU N N 112.31 0.0 1 55 13 ILE H H 8.50 0.0 1 56 13 ILE HA H 3.99 0.0 1 57 13 ILE HB H 1.14 0.0 1 58 13 ILE HG12 H 0.40 0.0 1 59 13 ILE HG13 H 0.40 0.0 1 60 13 ILE HG2 H 0.40 0.0 1 61 13 ILE HD1 H -0.04 0.0 1 62 13 ILE N N 122.41 0.0 1 63 14 VAL H H 8.91 0.0 1 64 14 VAL HA H 3.88 0.0 1 65 14 VAL HB H 1.63 0.0 1 66 14 VAL HG1 H 0.78 0.0 1 67 14 VAL HG2 H 0.62 0.0 1 68 14 VAL N N 124.11 0.0 1 69 15 GLU H H 7.22 0.0 1 70 15 GLU HA H 4.60 0.0 1 71 15 GLU HB2 H 1.91 0.0 1 72 15 GLU HB3 H 1.91 0.0 1 73 15 GLU HG2 H 2.39 0.0 1 74 15 GLU HG3 H 2.39 0.0 1 75 15 GLU N N 117.21 0.0 1 76 16 LYS H H 8.74 0.0 1 77 16 LYS HA H 5.65 0.0 1 78 16 LYS HB2 H 1.92 0.0 2 79 16 LYS HB3 H 1.81 0.0 2 80 16 LYS HG2 H 1.21 0.0 1 81 16 LYS HG3 H 1.21 0.0 1 82 16 LYS HD2 H 1.44 0.0 1 83 16 LYS HD3 H 1.44 0.0 1 84 16 LYS N N 120.51 0.0 1 85 17 ARG H H 9.19 0.0 1 86 17 ARG HA H 4.85 0.0 1 87 17 ARG HB2 H 1.72 0.0 2 88 17 ARG HB3 H 1.54 0.0 2 89 17 ARG N N 117.91 0.0 1 90 18 GLY H H 8.30 0.0 1 91 18 GLY HA2 H 4.22 0.0 2 92 18 GLY HA3 H 3.63 0.0 2 93 18 GLY N N 106.31 0.0 1 94 19 LYS H H 7.81 0.0 1 95 19 LYS HA H 4.54 0.0 1 96 19 LYS HB2 H 1.73 0.0 2 97 19 LYS HB3 H 1.62 0.0 2 98 19 LYS HG2 H 1.29 0.0 1 99 19 LYS HG3 H 1.29 0.0 1 100 19 LYS HE2 H 2.91 0.0 1 101 19 LYS HE3 H 2.91 0.0 1 102 19 LYS N N 115.11 0.0 1 103 20 GLY H H 8.79 0.0 1 104 20 GLY HA2 H 3.90 0.0 2 105 20 GLY HA3 H 3.91 0.0 2 106 20 GLY N N 110.81 0.0 1 107 21 LYS H H 7.93 0.0 1 108 21 LYS HA H 4.19 0.0 1 109 21 LYS HB2 H 1.60 0.0 2 110 21 LYS HB3 H 1.42 0.0 2 111 21 LYS HE2 H 3.02 0.0 1 112 21 LYS HE3 H 3.02 0.0 1 113 21 LYS N N 121.01 0.0 1 114 22 ASP H H 7.93 0.0 1 115 22 ASP HA H 4.78 0.0 1 116 22 ASP HB2 H 2.91 0.0 2 117 22 ASP HB3 H 2.64 0.0 2 118 22 ASP N N 118.51 0.0 1 119 23 VAL H H 6.89 0.0 1 120 23 VAL HA H 4.13 0.0 1 121 23 VAL HB H 1.72 0.0 1 122 23 VAL HG1 H 0.71 0.0 1 123 23 VAL HG2 H 0.56 0.0 1 124 23 VAL N N 120.21 0.0 1 125 24 GLU H H 8.96 0.0 1 126 24 GLU HA H 4.85 0.0 1 127 24 GLU HB2 H 1.73 0.0 1 128 24 GLU HB3 H 1.73 0.0 1 129 24 GLU HG2 H 2.20 0.0 1 130 24 GLU HG3 H 2.20 0.0 1 131 24 GLU N N 125.71 0.0 1 132 25 TYR H H 9.19 0.0 1 133 25 TYR HA H 5.30 0.0 1 134 25 TYR HB2 H 2.29 0.0 2 135 25 TYR HB3 H 2.70 0.0 2 136 25 TYR HD1 H 6.80 0.0 1 137 25 TYR HD2 H 6.80 0.0 1 138 25 TYR HE1 H 6.68 0.0 1 139 25 TYR HE2 H 6.68 0.0 1 140 25 TYR N N 121.31 0.0 1 141 26 LEU H H 8.32 0.0 1 142 26 LEU HA H 3.63 0.0 1 143 26 LEU HG H 0.89 0.0 1 144 26 LEU HD1 H -1.65 0.0 1 145 26 LEU HD2 H -1.65 0.0 1 146 26 LEU N N 127.71 0.0 1 147 27 VAL H H 8.30 0.0 1 148 27 VAL HA H 4.22 0.0 1 149 27 VAL HB H 1.21 0.0 1 150 27 VAL HG1 H 0.76 0.0 1 151 27 VAL HG2 H 0.76 0.0 1 152 28 ARG H H 8.12 0.0 1 153 28 ARG HA H 4.54 0.0 1 154 28 ARG HB2 H 1.28 0.0 2 155 28 ARG HB3 H 1.60 0.0 2 156 28 ARG N N 121.81 0.0 1 157 29 TRP H H 8.66 0.0 1 158 29 TRP HA H 4.91 0.0 1 159 29 TRP HB2 H 3.49 0.0 2 160 29 TRP HB3 H 3.08 0.0 2 161 29 TRP HD1 H 7.06 0.0 1 162 29 TRP HE1 H 10.12 0.0 1 163 29 TRP HZ2 H 6.97 0.0 1 164 29 TRP HZ3 H 6.61 0.0 1 165 29 TRP HH2 H 6.69 0.0 1 166 29 TRP N N 128.41 0.0 1 167 30 LYS H H 8.66 0.0 1 168 30 LYS HA H 3.98 0.0 1 169 30 LYS N N 122.71 0.0 1 170 31 ASP H H 8.72 0.0 1 171 31 ASP HA H 4.58 0.0 1 172 31 ASP HB2 H 2.73 0.0 2 173 31 ASP HB3 H 2.61 0.0 2 174 31 ASP N N 116.91 0.0 1 175 32 GLY H H 8.08 0.0 1 176 32 GLY HA2 H 4.29 0.0 2 177 32 GLY HA3 H 3.76 0.0 2 178 32 GLY N N 110.01 0.0 1 179 33 GLY H H 7.69 0.0 1 180 33 GLY HA2 H 3.77 0.0 2 181 33 GLY HA3 H 4.00 0.0 2 182 33 GLY N N 106.71 0.0 1 183 34 ASP H H 8.49 0.0 1 184 34 ASP HA H 4.72 0.0 1 185 34 ASP HB2 H 2.77 0.0 2 186 34 ASP HB3 H 2.65 0.0 2 187 34 ASP N N 119.91 0.0 1 188 35 CYS H H 8.38 0.0 1 189 35 CYS HA H 5.30 0.0 1 190 35 CYS HB2 H 2.75 0.0 2 191 35 CYS HB3 H 2.51 0.0 2 192 35 CYS N N 116.71 0.0 1 193 36 GLU H H 8.31 0.0 1 194 36 GLU HA H 4.46 0.0 1 195 36 GLU HB2 H 2.01 0.0 2 196 36 GLU HB3 H 1.93 0.0 2 197 36 GLU HG2 H 2.28 0.0 1 198 36 GLU HG3 H 2.28 0.0 1 199 36 GLU N N 122.21 0.0 1 200 37 TRP H H 8.69 0.0 1 201 37 TRP HA H 4.99 0.0 1 202 37 TRP HB2 H 2.82 0.0 2 203 37 TRP HB3 H 2.99 0.0 2 204 37 TRP HD1 H 6.92 0.0 1 205 37 TRP HE1 H 10.07 0.0 1 206 37 TRP HE3 H 7.30 0.0 1 207 37 TRP HZ2 H 7.48 0.0 1 208 37 TRP HZ3 H 6.74 0.0 1 209 37 TRP HH2 H 6.61 0.0 1 210 37 TRP N N 124.91 0.0 1 211 38 VAL H H 9.80 0.0 1 212 38 VAL HA H 4.70 0.0 1 213 38 VAL HB H 2.10 0.0 1 214 38 VAL HG1 H 0.88 0.0 1 215 38 VAL HG2 H 1.12 0.0 1 216 38 VAL N N 123.61 0.0 1 217 39 LYS H H 8.98 0.0 1 218 39 LYS HA H 4.36 0.0 1 219 39 LYS HB2 H 2.10 0.0 2 220 39 LYS HB3 H 2.21 0.0 2 221 39 LYS HG2 H 1.73 0.0 1 222 39 LYS HG3 H 1.73 0.0 1 223 39 LYS HD2 H 1.73 0.0 1 224 39 LYS HD3 H 1.73 0.0 1 225 39 LYS N N 123.61 0.0 1 226 40 GLY H H 8.68 0.0 1 227 40 GLY HA2 H 3.71 0.0 2 228 40 GLY HA3 H 3.82 0.0 2 229 40 GLY N N 109.71 0.0 1 230 41 VAL H H 7.52 0.0 1 231 41 VAL HA H 4.12 0.0 1 232 41 VAL HB H 2.08 0.0 1 233 41 VAL HG1 H 0.76 0.0 1 234 41 VAL HG2 H 0.59 0.0 1 235 41 VAL N N 113.31 0.0 1 236 42 HIS H H 8.07 0.0 1 237 42 HIS HA H 4.90 0.0 1 238 42 HIS HB2 H 3.44 0.0 2 239 42 HIS HB3 H 3.14 0.0 2 240 42 HIS HD2 H 6.98 0.0 1 241 42 HIS HE1 H 7.86 0.0 1 242 42 HIS N N 118.81 0.0 1 243 43 VAL H H 7.79 0.0 1 244 43 VAL HA H 4.27 0.0 1 245 43 VAL HB H 2.05 0.0 1 246 43 VAL HG1 H 0.80 0.0 1 247 43 VAL HG2 H 0.90 0.0 1 248 43 VAL N N 120.11 0.0 1 249 44 ALA H H 8.60 0.0 1 250 44 ALA HA H 3.99 0.0 1 251 44 ALA HB H 1.43 0.0 1 252 44 ALA N N 128.91 0.0 1 253 45 GLU H H 8.66 0.0 1 254 45 GLU HA H 3.98 0.0 1 255 45 GLU HB2 H 1.79 0.0 1 256 45 GLU HB3 H 1.79 0.0 1 257 45 GLU N N 120.81 0.0 1 258 46 ASP H H 8.74 0.0 1 259 46 ASP HA H 4.32 0.0 1 260 46 ASP HB2 H 2.71 0.0 2 261 46 ASP HB3 H 2.61 0.0 2 262 46 ASP N N 117.21 0.0 1 263 47 VAL H H 7.17 0.0 1 264 47 VAL HA H 3.57 0.0 1 265 47 VAL HB H 1.93 0.0 1 266 47 VAL HG1 H 0.58 0.0 1 267 47 VAL HG2 H 0.58 0.0 1 268 47 VAL N N 120.71 0.0 1 269 48 ALA H H 7.78 0.0 1 270 48 ALA HA H 3.69 0.0 1 271 48 ALA HB H 1.32 0.0 1 272 48 ALA N N 122.71 0.0 1 273 49 LYS H H 8.27 0.0 1 274 49 LYS HA H 3.97 0.0 1 275 49 LYS HB2 H 1.82 0.0 1 276 49 LYS HB3 H 1.82 0.0 1 277 49 LYS HG2 H 1.32 0.0 1 278 49 LYS HG3 H 1.32 0.0 1 279 49 LYS HD2 H 1.42 0.0 1 280 49 LYS HD3 H 1.42 0.0 1 281 49 LYS N N 118.31 0.0 1 282 50 ASP H H 7.89 0.0 1 283 50 ASP HA H 4.35 0.0 1 284 50 ASP HB2 H 2.62 0.0 2 285 50 ASP HB3 H 2.75 0.0 2 286 50 ASP N N 118.31 0.0 1 287 51 TYR H H 7.47 0.0 1 288 51 TYR HA H 4.22 0.0 1 289 51 TYR HB2 H 2.92 0.0 1 290 51 TYR HB3 H 2.92 0.0 1 291 51 TYR HD1 H 6.96 0.0 1 292 51 TYR HD2 H 6.96 0.0 1 293 51 TYR HE1 H 6.59 0.0 1 294 51 TYR HE2 H 6.59 0.0 1 295 51 TYR N N 119.21 0.0 1 296 52 GLU H H 8.48 0.0 1 297 52 GLU HA H 3.87 0.0 1 298 52 GLU HB2 H 1.94 0.0 2 299 52 GLU HB3 H 2.11 0.0 2 300 52 GLU HG2 H 2.42 0.0 2 301 52 GLU HG3 H 2.54 0.0 2 302 52 GLU N N 119.81 0.0 1 303 53 ASP H H 8.70 0.0 1 304 53 ASP HA H 4.46 0.0 1 305 53 ASP HB2 H 2.61 0.0 2 306 53 ASP HB3 H 2.73 0.0 2 307 53 ASP N N 119.41 0.0 1 308 54 GLY H H 7.64 0.0 1 309 54 GLY HA2 H 3.80 0.0 2 310 54 GLY HA3 H 3.98 0.0 2 311 54 GLY N N 106.91 0.0 1 312 55 LEU H H 7.31 0.0 1 313 55 LEU HA H 4.17 0.0 1 314 55 LEU HB2 H 1.65 0.0 2 315 55 LEU HB3 H 1.34 0.0 2 316 55 LEU N N 120.21 0.0 1 317 56 GLU H H 7.99 0.0 1 318 56 GLU HA H 4.23 0.0 1 319 56 GLU HB2 H 1.96 0.0 2 320 56 GLU HB3 H 1.83 0.0 2 321 56 GLU HG2 H 2.21 0.0 2 322 56 GLU HG3 H 2.10 0.0 2 323 56 GLU N N 120.41 0.0 1 324 57 TYR H H 7.60 0.0 1 325 57 TYR HA H 4.35 0.0 1 326 57 TYR HB2 H 2.85 0.0 2 327 57 TYR HB3 H 3.03 0.0 2 328 57 TYR HD1 H 7.06 0.0 1 329 57 TYR HD2 H 7.06 0.0 1 330 57 TYR HE1 H 6.79 0.0 1 331 57 TYR HE2 H 6.79 0.0 1 332 57 TYR N N 125.41 0.0 1 stop_ save_