data_7241 #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 # 6 E HA 4.80 3.88 # 10 V HA 3.72 4.54 # 11 D HA 4.56 5.82 # 13 I HA 4.03 2.81 # 26 L HA 3.54 4.96 # 27 V HA 3.54 4.58 # 32 G HA 4.02 4.75 # 42 H HA 5.27 4.40 # 48 A HA 3.50 4.33 # 56 E HA 4.20 5.01 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 6 E CA 53.43 59.55 # 46 D CA 59.81 54.25 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 22 D CB 40.36 45.67 # 26 L CB 38.05 43.56 # 35 C CB 43.68 29.52 # 44 A CB 20.29 15.08 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 8 A N 126.77 116.54 # 10 V N 126.52 114.30 # 13 I N 121.55 106.69 # 29 W N 129.35 111.03 # 31 D N 115.68 126.42 # 38 V N 127.55 113.55 # 44 A N 129.35 117.88 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.04 2.73 1.78 N/A -0.45 -0.30 # #bmr7241.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7241.str file): #HA CA CB CO N HN #N/A +2.26 +2.26 N/A -0.45 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 +/-0.37 +/-0.41 N/A +/-0.84 +/-0.13 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.447 0.912 0.918 N/A 0.332 0.306 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.189 1.284 1.357 N/A 2.939 0.482 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects save_entry_information _Saveframe_category entry_information _Entry_title ; Chromo 2 domain of cpSRP43 complexed with cpSRP54 peptide ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kathir Karuppanan Muthusamy . 2 Vaithiyalingam Sivaraja . . 3 Dakshinamurthy Rajalingam . . 4 Henry Ralph . . 5 Thallapuranam "Suresh Kumar" Krishnaswamy . stop_ _BMRB_accession_number 7241 _BMRB_flat_file_name bmr7241.str _Entry_type new _Submission_date 2006-07-24 _Accession_date 2006-07-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "Structure Determination" loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 "13C chemical shifts" 151 "15N chemical shifts" 57 stop_ _Special_processing_instructions ; Please include the atom nomenclature used in the deposition in the final processed entry as author atom nomenclature. These atom names have been used in the publication related to this entry. ; loop_ _Related_BMRB_accession_number _Relationship 6592 "Chromo 2 domain in free form" stop_ save_ save_Citation_1 _Saveframe_category entry_citation _Citation_title ; Structural Characterization of the Interface of the Subunits Chloroplast Signal Recognition Particle (cpSRP) ? Determination of the Three-Dimensional Solution Structure of the Chromo Domain 2 ? cpSRP54 Peptide Complex ; _Citation_status "in preparation" _Citation_type "BMRB only" _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kathir Karuppanan Muthusamy . 2 Vaithiyalingam Sivaraja . . 3 Dakshinamurthy Rajalingam . . 4 Henry Ralph . . 5 Thallapuranam "Suresh Kumar" Krishnaswamy . stop_ _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name "Chromo domain 2 complexed with cpSRP54 peptide" _Abbreviation_common "Chromo domain 2 complexed with cpSRP54 peptide" loop_ _Mol_system_component_name _Mol_label "CD2 domain of cpSRP43" $CD2_domain_of_cpSRP43 "cpSRP54 peptide" $cpSRP54_peptide stop_ _System_molecular_weight 6539.1 _System_physical_state native _System_oligomer_state dimeric _System_paramagnetic no _System_thiol_state "all free" _Details "NMR Structure" save_ save_CD2_domain_of_cpSRP43 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "CD2 of cpSRP43" _Molecular_mass 6539.1 _Mol_thiol_state "all free" _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_ save_cpSRP54_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "cpSRP54 peptide" _Molecular_mass ? _Mol_thiol_state "all free" _Residue_count 14 _Mol_residue_sequence ; APPGTARRKRKADS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 PRO 4 GLY 5 THR 6 ALA 7 ARG 8 ARG 9 LYS 10 ARG 11 LYS 12 ALA 13 ASP 14 SER stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CD2_domain_of_cpSRP43 Arabdopsis 3702 Eubacteria Viridiplantae Arabidopsis thaliana $cpSRP54_peptide Arabdopsis 3702 Eubacteria Viridiplantae Arabidopsis thaliana stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CD2_domain_of_cpSRP43 "recombinant technology" ? ? ? ? ? $cpSRP54_peptide "recombinant technology" ? ? ? ? ? stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CD2_domain_of_cpSRP43 1.0 mM "[U-13C; U-15N]" $cpSRP54_peptide 1.0 mM ? Phosphate 20 mM ? NaCl 50 mM ? "sodium azide" 1 mM ? stop_ save_ save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 save_ save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N HSQC ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_conditions_1 _Saveframe_category sample_conditions _Details "20 mM Phosphate containing 150 mM NaCl, 1mM sodium azide" loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 pH temperature 298 0.1 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 TSP H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 TSP C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 TSP N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details "Text describing the reported assigned chemical shifts." loop_ _Experiment_label $1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "CD2 domain of cpSRP43" 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 7.09 0.01 1 2 1 GLY HA2 H 3.80 0.01 1 3 1 GLY HA3 H 3.80 0.01 1 4 1 GLY CA C 42.83 0.05 1 5 1 GLY N N 119.35 0.1 1 6 2 SER H H 8.56 0.01 1 7 2 SER HA H 4.40 0.01 1 8 2 SER HB2 H 3.74 0.01 2 9 2 SER CA C 57.85 0.05 1 10 2 SER CB C 63.46 0.05 1 11 2 SER N N 115.35 0.1 1 12 3 GLN H H 8.44 0.01 1 13 3 GLN HA H 4.19 0.01 1 14 3 GLN HB2 H 2.08 0.01 2 15 3 GLN HB3 H 1.82 0.01 2 16 3 GLN CA C 55.30 0.05 1 17 3 GLN CB C 28.74 0.05 1 18 3 GLN CG C 33.28 0.05 1 19 3 GLN N N 122.15 0.1 1 20 4 VAL HA H 3.87 0.01 1 21 4 VAL HB H 1.72 0.01 1 22 4 VAL HG1 H 0.68 0.01 2 23 4 VAL HG2 H 0.52 0.01 2 24 4 VAL CA C 62.27 0.05 1 25 4 VAL CB C 32.27 0.05 1 26 4 VAL N N 121.39 0.1 1 27 5 PHE H H 8.05 0.01 1 28 5 PHE HA H 5.40 0.01 1 29 5 PHE HB2 H 2.56 0.01 1 30 5 PHE HB3 H 2.56 0.01 1 31 5 PHE CA C 56.11 0.05 1 32 5 PHE CB C 41.40 0.05 1 33 5 PHE N N 120.05 0.1 1 34 6 GLU H H 9.06 0.01 1 35 6 GLU HA H 4.76 0.01 1 36 6 GLU HB2 H 2.83 0.01 2 37 6 GLU HB3 H 2.56 0.01 2 38 6 GLU CA C 52.96 0.05 1 39 6 GLU CB C 33.90 0.05 1 40 6 GLU N N 117.75 0.1 1 41 7 TYR H H 8.66 0.01 1 42 7 TYR HA H 4.89 0.01 1 43 7 TYR HB2 H 2.88 0.01 2 44 7 TYR HB3 H 2.67 0.01 2 45 7 TYR CA C 57.67 0.05 1 46 7 TYR CB C 36.98 0.05 1 47 7 TYR N N 119.67 0.1 1 48 8 ALA H H 8.42 0.01 1 49 8 ALA HA H 4.69 0.01 1 50 8 ALA HB H 0.97 0.01 1 51 8 ALA CA C 49.58 0.05 1 52 8 ALA CB C 21.41 0.05 1 53 8 ALA N N 126.77 0.1 1 54 9 GLU H H 8.68 0.01 1 55 9 GLU HA H 4.21 0.01 1 56 9 GLU HB2 H 1.90 0.01 2 57 9 GLU HG2 H 2.41 0.01 2 58 9 GLU HG3 H 2.17 0.01 2 59 9 GLU CA C 57.74 0.05 1 60 9 GLU CB C 29.98 0.05 1 61 9 GLU N N 118.55 0.1 1 62 10 VAL H H 8.38 0.01 1 63 10 VAL HA H 3.68 0.01 1 64 10 VAL HB H 1.68 0.01 1 65 10 VAL HG1 H 0.81 0.01 2 66 10 VAL HG2 H 0.43 0.01 2 67 10 VAL CA C 62.76 0.05 1 68 10 VAL CB C 33.10 0.05 1 69 10 VAL CG1 C 22.30 0.05 1 70 10 VAL CG2 C 22.30 0.05 1 71 10 VAL N N 126.52 0.1 1 72 11 ASP H H 9.23 0.01 1 73 11 ASP HA H 4.52 0.01 1 74 11 ASP HB2 H 2.23 0.01 2 75 11 ASP HB3 H 2.02 0.01 2 76 11 ASP CA C 55.20 0.05 1 77 11 ASP CB C 42.16 0.05 1 78 11 ASP N N 126.61 0.1 1 79 12 GLU H H 7.12 0.01 1 80 12 GLU HA H 4.29 0.01 1 81 12 GLU HB2 H 1.84 0.01 2 82 12 GLU HB3 H 1.64 0.01 2 83 12 GLU CA C 53.77 0.05 1 84 12 GLU CB C 31.46 0.05 1 85 12 GLU CG C 33.92 0.05 1 86 12 GLU N N 111.05 0.1 1 87 13 ILE H H 8.68 0.01 1 88 13 ILE HA H 3.99 0.01 1 89 13 ILE HB H 1.04 0.01 1 90 13 ILE HD1 H -0.99 0.01 1 91 13 ILE CA C 60.00 0.05 1 92 13 ILE CB C 37.28 0.05 1 93 13 ILE CG2 C 16.58 0.05 1 94 13 ILE CD1 C 12.02 0.05 1 95 13 ILE N N 121.55 0.1 1 96 14 VAL H H 8.68 0.01 1 97 14 VAL HA H 3.90 0.01 1 98 14 VAL HB H 1.65 0.01 1 99 14 VAL HG1 H 0.72 0.01 2 100 14 VAL HG2 H 0.57 0.01 2 101 14 VAL CA C 62.47 0.01 1 102 14 VAL CB C 32.82 0.01 1 103 14 VAL CG1 C 20.65 0.01 2 104 14 VAL N N 121.65 0.01 1 105 15 GLU H H 7.04 0.01 1 106 15 GLU HA H 4.54 0.01 1 107 15 GLU HB2 H 1.93 0.01 1 108 15 GLU HB3 H 1.93 0.01 1 109 15 GLU HG2 H 2.34 0.01 1 110 15 GLU HG3 H 2.34 0.01 1 111 15 GLU CA C 55.04 0.05 1 112 15 GLU CB C 33.52 0.05 1 113 15 GLU CG C 36.35 0.05 1 114 15 GLU N N 117.45 0.1 1 115 16 LYS H H 8.68 0.01 1 116 16 LYS HA H 5.58 0.01 1 117 16 LYS HB2 H 1.80 0.01 1 118 16 LYS HB3 H 1.80 0.01 1 119 16 LYS HG2 H 1.14 0.01 1 120 16 LYS HG3 H 1.14 0.01 1 121 16 LYS HD2 H 1.43 0.01 1 122 16 LYS HD3 H 1.43 0.01 1 123 16 LYS CA C 54.64 0.05 1 124 16 LYS CB C 37.20 0.05 1 125 16 LYS CG C 23.47 0.05 1 126 16 LYS CD C 30.17 0.05 1 127 16 LYS N N 120.55 0.01 1 128 17 ARG H H 9.07 0.01 1 129 17 ARG HA H 4.72 0.01 1 130 17 ARG HB2 H 1.65 0.01 2 131 17 ARG HB3 H 1.43 0.01 2 132 17 ARG HG2 H 1.09 0.01 2 133 17 ARG CA C 54.54 0.05 1 134 17 ARG CB C 32.25 0.05 1 135 17 ARG CG C 24.32 0.05 1 136 17 ARG CD C 42.29 0.05 1 137 17 ARG N N 121.15 0.05 1 138 18 GLY H H 8.22 0.01 1 139 18 GLY HA2 H 4.14 0.01 1 140 18 GLY HA3 H 3.56 0.01 1 141 18 GLY CA C 43.62 0.01 1 142 18 GLY N N 106.23 0.01 1 143 19 LYS H H 7.74 0.01 1 144 19 LYS HA H 4.47 0.01 1 145 19 LYS HB2 H 1.64 0.01 2 146 19 LYS HB3 H 1.56 0.01 2 147 19 LYS HG2 H 0.62 0.01 1 148 19 LYS HG3 H 0.62 0.01 1 149 19 LYS HD2 H 1.21 0.01 1 150 19 LYS HD3 H 1.21 0.01 1 151 19 LYS HE2 H 2.85 0.01 1 152 19 LYS HE3 H 2.85 0.01 1 153 19 LYS CA C 54.37 0.05 1 154 19 LYS CB C 35.29 0.05 1 155 19 LYS N N 114.91 0.1 1 156 20 GLY H H 8.73 0.01 1 157 20 GLY HA2 H 3.83 0.01 1 158 20 GLY HA3 H 3.62 0.01 1 159 20 GLY CA C 46.03 0.05 1 160 20 GLY N N 110.85 0.1 1 161 21 LYS H H 8.92 0.01 1 162 21 LYS HA H 4.10 0.01 1 163 21 LYS HB2 H 1.75 0.01 1 164 21 LYS HG3 H 0.49 0.01 1 165 21 LYS HD2 H 1.36 0.01 1 166 21 LYS HD3 H 1.36 0.01 1 167 21 LYS CA C 57.08 0.05 1 168 21 LYS CB C 31.10 0.05 1 169 21 LYS CG C 23.70 0.05 1 170 21 LYS CD C 28.28 0.05 1 171 21 LYS CE C 41.49 0.05 1 172 21 LYS N N 125.55 0.1 1 173 22 ASP H H 7.88 0.01 1 174 22 ASP HA H 4.76 0.01 1 175 22 ASP HB2 H 2.85 0.01 2 176 22 ASP HB3 H 2.59 0.01 2 177 22 ASP CA C 53.48 0.05 1 178 22 ASP CB C 40.84 0.05 1 179 22 ASP N N 118.45 0.1 1 180 23 VAL H H 6.83 0.01 1 181 23 VAL HA H 4.08 0.01 1 182 23 VAL HB H 1.65 0.01 1 183 23 VAL HG1 H 0.61 0.01 2 184 23 VAL HG2 H 0.51 0.01 2 185 23 VAL CA C 62.23 0.05 1 186 23 VAL CB C 31.92 0.05 1 187 23 VAL CG1 C 21.20 0.05 2 188 23 VAL CG2 C 20.00 0.05 2 189 23 VAL N N 120.05 0.1 1 190 24 GLU H H 8.92 0.01 1 191 24 GLU HA H 4.72 0.01 1 192 24 GLU HB2 H 1.96 0.01 2 193 24 GLU HB3 H 1.68 0.01 2 194 24 GLU HG2 H 2.15 0.01 1 195 24 GLU HG3 H 2.15 0.01 1 196 24 GLU CA C 54.11 0.05 1 197 24 GLU CB C 35.02 0.05 1 198 24 GLU CG C 36.57 0.05 1 199 24 GLU N N 125.55 0.1 1 200 25 TYR H H 9.11 0.01 1 201 25 TYR HA H 5.23 0.01 1 202 25 TYR HB2 H 2.68 0.01 2 203 25 TYR HB3 H 2.25 0.01 2 204 25 TYR CA C 55.66 0.05 1 205 25 TYR CB C 41.38 0.05 1 206 25 TYR N N 118.07 0.1 1 207 26 LEU H H 8.22 0.01 1 208 26 LEU HA H 3.50 0.01 1 209 26 LEU HD1 H 0.85 0.01 2 210 26 LEU HD2 H 0.22 0.01 2 211 26 LEU CA C 52.99 0.05 1 212 26 LEU CB C 38.53 0.05 1 213 26 LEU N N 127.15 0.1 1 214 27 VAL H H 8.29 0.01 1 215 27 VAL HA H 3.50 0.01 1 216 27 VAL HB H 1.22 0.01 1 217 27 VAL HG1 H 0.20 0.01 2 218 27 VAL CA C 61.72 0.05 1 219 27 VAL CB C 33.25 0.05 1 220 27 VAL CG1 C 20.41 0.05 1 221 27 VAL CG2 C 20.41 0.05 1 222 27 VAL N N 127.85 0.1 1 223 28 ARG H H 8.07 0.01 1 224 28 ARG HA H 4.50 0.01 1 225 28 ARG HB2 H 1.60 0.01 2 226 28 ARG HB3 H 1.29 0.01 2 227 28 ARG HD2 H 3.04 0.01 1 228 28 ARG HD3 H 3.04 0.01 1 229 28 ARG CA C 53.48 0.05 1 230 28 ARG CB C 31.89 0.05 1 231 28 ARG CG C 26.77 0.05 1 232 28 ARG CD C 43.21 0.05 1 233 28 ARG N N 122.65 0.1 1 234 29 TRP H H 8.65 0.01 1 235 29 TRP HA H 4.72 0.01 1 236 29 TRP HB2 H 3.55 0.01 2 237 29 TRP HB3 H 3.03 0.01 2 238 29 TRP CA C 55.32 0.05 1 239 29 TRP CB C 30.02 0.05 1 240 29 TRP N N 129.35 0.1 1 241 30 LYS H H 8.36 0.01 1 242 30 LYS HA H 3.91 0.01 1 243 30 LYS HB2 H 1.81 0.01 2 244 30 LYS HB3 H 1.50 0.01 2 245 30 LYS HD2 H 1.26 0.01 1 246 30 LYS HD3 H 1.26 0.01 1 247 30 LYS CA C 59.28 0.05 1 248 30 LYS CB C 32.30 0.05 1 249 30 LYS CG C 24.78 0.05 1 250 30 LYS CD C 28.60 0.05 1 251 30 LYS CE C 41.52 0.05 1 252 30 LYS N N 123.85 0.1 1 253 31 ASP H H 8.86 0.01 1 254 31 ASP HA H 4.46 0.01 1 255 31 ASP HB2 H 2.85 0.01 2 256 31 ASP HB3 H 2.55 0.01 2 257 31 ASP CA C 53.01 0.05 1 258 31 ASP CB C 38.72 0.05 1 259 31 ASP N N 115.68 0.05 1 260 32 GLY H H 7.67 0.01 1 261 32 GLY HA2 H 4.21 0.01 2 262 32 GLY HA3 H 3.76 0.01 2 263 32 GLY CA C 45.03 0.05 1 264 32 GLY N N 107.55 0.1 1 265 33 GLY H H 8.01 0.01 1 266 33 GLY HA2 H 3.86 0.01 2 267 33 GLY CA C 44.99 0.05 1 268 33 GLY N N 107.25 0.1 1 269 34 ASP H H 8.52 0.01 1 270 34 ASP HA H 4.60 0.01 1 271 34 ASP HB2 H 2.71 0.01 2 272 34 ASP HB3 H 2.55 0.01 2 273 34 ASP CA C 53.73 0.05 1 274 34 ASP CB C 40.24 0.05 1 275 34 ASP N N 119.31 0.1 1 276 35 CYS H H 8.49 0.01 1 277 35 CYS HA H 5.07 0.01 1 278 35 CYS HB2 H 2.73 0.01 2 279 35 CYS HB3 H 2.57 0.01 2 280 35 CYS CA C 55.22 0.05 1 281 35 CYS CB C 44.16 0.05 1 282 35 CYS N N 118.19 0.1 1 283 36 GLU H H 8.17 0.01 1 284 36 GLU HA H 4.55 0.01 1 285 36 GLU HB2 H 2.33 0.01 2 286 36 GLU HB3 H 2.14 0.01 2 287 36 GLU HG2 H 2.52 0.01 1 288 36 GLU HG3 H 2.52 0.01 1 289 36 GLU CA C 54.60 0.05 1 290 36 GLU CB C 34.72 0.05 1 291 36 GLU CG C 35.82 0.05 1 292 36 GLU N N 120.40 0.1 1 293 37 TRP H H 8.73 0.01 1 294 37 TRP HA H 4.87 0.01 1 295 37 TRP HB2 H 2.95 0.01 2 296 37 TRP HB3 H 2.77 0.01 2 297 37 TRP CA C 56.99 0.05 1 298 37 TRP CB C 28.52 0.05 1 299 37 TRP N N 124.91 0.1 1 300 38 VAL H H 9.85 0.01 1 301 38 VAL HA H 4.43 0.01 1 302 38 VAL HB H 1.80 0.01 1 303 38 VAL HG1 H 1.35 0.01 2 304 38 VAL HG2 H 1.05 0.01 2 305 38 VAL CA C 61.03 0.05 1 306 38 VAL CB C 34.78 0.05 1 307 38 VAL CG1 C 22.25 0.05 1 308 38 VAL CG2 C 21.08 0.05 1 309 38 VAL N N 127.55 0.1 1 310 39 LYS H H 9.01 0.01 1 311 39 LYS HA H 4.24 0.01 1 312 39 LYS HB2 H 1.91 0.01 2 313 39 LYS HB3 H 1.71 0.01 2 314 39 LYS CA C 57.62 0.05 1 315 39 LYS CB C 32.22 0.05 1 316 39 LYS CG C 25.05 0.05 1 317 39 LYS CD C 28.59 0.05 1 318 39 LYS CE C 41.47 0.05 1 319 39 LYS N N 126.45 0.1 1 320 40 GLY H H 8.83 0.01 1 321 40 GLY HA2 H 3.76 0.01 1 322 40 GLY HA3 H 3.76 0.01 1 323 40 GLY CA C 47.89 0.05 1 324 40 GLY N N 110.75 0.1 1 325 41 VAL H H 7.44 0.01 1 326 41 VAL HA H 4.08 0.01 1 327 41 VAL HB H 2.01 0.01 1 328 41 VAL HG1 H 0.68 0.01 2 329 41 VAL HG2 H 0.38 0.01 2 330 41 VAL CA C 63.15 0.05 1 331 41 VAL CB C 30.34 0.05 1 332 41 VAL CG1 C 20.06 0.05 1 333 41 VAL CG2 C 17.81 0.05 1 334 41 VAL N N 111.81 0.1 1 335 42 HIS H H 8.27 0.01 1 336 42 HIS HA H 5.23 0.01 1 337 42 HIS HB2 H 3.53 0.01 2 338 42 HIS HB3 H 3.15 0.01 2 339 42 HIS CA C 54.42 0.05 1 340 42 HIS CB C 30.83 0.05 1 341 42 HIS N N 118.35 0.1 1 342 43 VAL H H 7.66 0.01 1 343 43 VAL HA H 4.27 0.01 1 344 43 VAL HB H 2.08 0.01 1 345 43 VAL HG1 H 0.97 0.01 2 346 43 VAL HG2 H 0.83 0.01 2 347 43 VAL CA C 60.89 0.05 1 348 43 VAL CB C 32.68 0.05 1 349 43 VAL CG1 C 21.87 0.05 1 350 43 VAL CG2 C 20.84 0.05 1 351 43 VAL N N 119.65 0.1 1 352 44 ALA H H 8.68 0.01 1 353 44 ALA HA H 4.08 0.01 1 354 44 ALA HB H 1.65 0.01 1 355 44 ALA CA C 53.12 0.05 1 356 44 ALA CB C 20.77 0.05 1 357 44 ALA N N 129.35 0.1 1 358 45 GLU H H 8.72 0.01 1 359 45 GLU HA H 3.90 0.01 1 360 45 GLU HB2 H 2.02 0.01 1 361 45 GLU HB3 H 2.02 0.01 1 362 45 GLU HG2 H 2.34 0.01 1 363 45 GLU HG3 H 2.34 0.01 1 364 45 GLU CA C 59.34 0.05 1 365 45 GLU CB C 29.04 0.05 1 366 45 GLU CG C 35.94 0.05 1 367 45 GLU N N 120.49 0.1 1 368 46 ASP H H 8.65 0.01 1 369 46 ASP HA H 4.12 0.01 1 370 46 ASP HB2 H 2.63 0.01 1 371 46 ASP HB3 H 2.63 0.01 1 372 46 ASP CA C 59.34 0.05 1 373 46 ASP CB C 38.55 0.05 1 374 46 ASP N N 116.35 0.1 1 375 47 VAL H H 7.31 0.01 1 376 47 VAL HA H 3.61 0.01 1 377 47 VAL HB H 1.96 0.01 1 378 47 VAL HG1 H 0.85 0.01 2 379 47 VAL HG2 H 0.60 0.01 2 380 47 VAL CA C 63.99 0.05 1 381 47 VAL CB C 31.16 0.05 1 382 47 VAL CG1 C 20.88 0.05 1 383 47 VAL CG2 C 19.13 0.05 1 384 47 VAL N N 121.35 0.1 1 385 48 ALA H H 7.52 0.01 1 386 48 ALA HA H 3.46 0.01 1 387 48 ALA HB H 1.23 0.01 1 388 48 ALA CA C 54.94 0.05 1 389 48 ALA CB C 17.29 0.05 1 390 48 ALA N N 121.95 0.1 1 391 49 LYS H H 8.28 0.01 1 392 49 LYS HA H 3.87 0.01 1 393 49 LYS HB2 H 1.76 0.01 1 394 49 LYS HB3 H 1.76 0.01 1 395 49 LYS HG2 H 1.36 0.01 1 396 49 LYS HG3 H 1.36 0.01 1 397 49 LYS HE2 H 2.91 0.01 1 398 49 LYS HE3 H 2.91 0.01 1 399 49 LYS CA C 59.05 0.05 1 400 49 LYS CB C 31.49 0.05 1 401 49 LYS CG C 24.26 0.05 1 402 49 LYS CD C 28.30 0.05 1 403 49 LYS CE C 41.62 0.05 1 404 49 LYS N N 117.45 0.1 1 405 50 ASP H H 7.66 0.01 1 406 50 ASP HA H 4.25 0.01 1 407 50 ASP HB2 H 2.74 0.01 2 408 50 ASP HB3 H 2.60 0.01 2 409 50 ASP CA C 56.70 0.05 1 410 50 ASP CB C 39.81 0.05 1 411 50 ASP N N 117.05 0.1 1 412 51 TYR H H 7.33 0.01 1 413 51 TYR HA H 4.10 0.01 1 414 51 TYR HB2 H 2.89 0.01 2 415 51 TYR HB3 H 2.84 0.01 2 416 51 TYR CA C 60.59 0.05 1 417 51 TYR CB C 38.17 0.05 1 418 51 TYR N N 118.75 0.1 1 419 52 GLU H H 8.49 0.01 1 420 52 GLU HA H 3.76 0.01 1 421 52 GLU HB2 H 2.08 0.01 2 422 52 GLU HB3 H 1.86 0.01 2 423 52 GLU HG2 H 2.59 0.01 2 424 52 GLU HG3 H 2.44 0.01 2 425 52 GLU CA C 58.15 0.05 1 426 52 GLU CB C 28.38 0.05 1 427 52 GLU CG C 34.38 0.05 1 428 52 GLU N N 118.85 0.1 1 429 53 ASP H H 8.68 0.01 1 430 53 ASP HA H 4.34 0.01 1 431 53 ASP HB2 H 2.69 0.01 1 432 53 ASP HB3 H 2.69 0.01 1 433 53 ASP CA C 55.77 0.05 1 434 53 ASP CB C 39.48 0.05 1 435 53 ASP N N 118.57 0.1 1 436 54 GLY H H 7.43 0.01 1 437 54 GLY HA2 H 3.91 0.01 2 438 54 GLY HA3 H 3.73 0.01 2 439 54 GLY CA C 44.94 0.05 1 440 54 GLY N N 106.25 0.1 1 441 55 LEU H H 7.19 0.01 1 442 55 LEU HA H 4.10 0.01 1 443 55 LEU HB2 H 1.58 0.01 2 444 55 LEU HB3 H 1.38 0.01 2 445 55 LEU HD1 H 0.71 0.01 2 446 55 LEU CA C 54.58 0.05 1 447 55 LEU CB C 41.49 0.05 1 448 55 LEU CD1 C 21.72 0.05 1 449 55 LEU CD2 C 21.72 0.05 1 450 55 LEU N N 119.55 0.1 1 451 56 GLU H H 7.81 0.01 1 452 56 GLU HA H 4.16 0.01 1 453 56 GLU HB2 H 1.91 0.01 2 454 56 GLU HB3 H 1.78 0.01 2 455 56 GLU HG2 H 2.19 0.01 2 456 56 GLU HG3 H 2.13 0.01 2 457 56 GLU CA C 55.74 0.05 1 458 56 GLU CB C 29.69 0.05 1 459 56 GLU N N 119.35 0.1 1 460 57 TYR H H 7.55 0.01 1 461 57 TYR HA H 4.29 0.01 1 462 57 TYR HB2 H 2.97 0.01 2 463 57 TYR HB3 H 2.78 0.01 2 464 57 TYR CA C 58.67 0.05 1 465 57 TYR CB C 38.77 0.05 1 466 57 TYR N N 124.85 0.1 1 stop_ save_