data_5356 #Corrected using PDB structure: 1LQ7A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 67 L C 169.77 176.78 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 45 G N 108.03 120.27 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.13 -0.20 -0.21 -0.52 -0.49 0.02 # #bmr5356.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5356.str file): #HA CA CB CO N HN #N/A -0.20 -0.20 -0.52 -0.49 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.18 +/-0.15 +/-0.20 +/-0.48 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.639 0.981 0.993 0.739 0.715 0.227 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.128 0.725 0.588 0.790 1.937 0.334 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain chemical shift assignments for GS-a3W protein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dai Qing-Hong . . 2 Tommos Cecilia . . 3 Fuentes Ernesto J. . 4 Dutton P. Leslie . 5 Wand A. Joshua . stop_ _BMRB_accession_number 5356 _BMRB_flat_file_name bmr5356.str _Entry_type new _Submission_date 2002-04-28 _Accession_date 2002-04-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 441 '15N chemical shifts' 66 '13C chemical shifts' 312 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structure of a De Novo Designed Protein Model of Radical Enzymes ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22213508 _PubMed_ID 12224922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dai Qing-Hong . . 2 Tommos Cecilia . . 3 Fuentes Ernesto J. . 4 Dutton P. Leslie . 5 Wand A. Joshua . stop_ _Journal_abbreviation "J. Am. Chem. Soc." _Journal_volume 124 _Journal_issue 37 _Page_first 10952 _Page_last 10953 _Year 2002 save_ ################################## # Molecular system description # ################################## save_system_a3W _Saveframe_category molecular_system _Mol_system_name "GS-a3W protein" _Abbreviation_common a3W _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "GS-a3W protein" $GS-a3W stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_GS-a3W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GS-a3W _Name_variant . _Abbreviation_common a3W _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSRVKALEEKVKALEEKVKA LGGGGRIEELKKKWEELKKK IEELGGGGEVKKVEEEVKKL EEEIKKL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ARG 4 VAL 5 LYS 6 ALA 7 LEU 8 GLU 9 GLU 10 LYS 11 VAL 12 LYS 13 ALA 14 LEU 15 GLU 16 GLU 17 LYS 18 VAL 19 LYS 20 ALA 21 LEU 22 GLY 23 GLY 24 GLY 25 GLY 26 ARG 27 ILE 28 GLU 29 GLU 30 LEU 31 LYS 32 LYS 33 LYS 34 TRP 35 GLU 36 GLU 37 LEU 38 LYS 39 LYS 40 LYS 41 ILE 42 GLU 43 GLU 44 LEU 45 GLY 46 GLY 47 GLY 48 GLY 49 GLU 50 VAL 51 LYS 52 LYS 53 VAL 54 GLU 55 GLU 56 GLU 57 VAL 58 LYS 59 LYS 60 LEU 61 GLU 62 GLU 63 GLU 64 ILE 65 LYS 66 LYS 67 LEU stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2003-11-06 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 1LQ7 "A Chain A, De Novo Designed Protein Model OfRadical Enzymes" 100.00 67 100 100 2e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $GS-a3W . . . . . . ; Not applicable. ; 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 $GS-a3W 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GS-a3W 0.83 mM "[U-13C; U-15N]" stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GS-a3W 0.85 mM "[10% 13C]" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.5 0.1 n/a temperature 301.0 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "GS-a3W protein" 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 2 SER CA C 58.30 0.01 1 2 2 SER HA H 4.60 0.01 1 3 2 SER CB C 63.76 0.01 1 4 2 SER HB3 H 4.12 0.01 2 5 2 SER HB2 H 3.95 0.01 2 6 2 SER C C 175.12 0.01 1 7 3 ARG N N 124.53 0.01 1 8 3 ARG H H 8.87 0.01 1 9 3 ARG CA C 58.02 0.01 1 10 3 ARG HA H 4.34 0.01 1 11 3 ARG CB C 30.57 0.01 1 12 3 ARG HB3 H 1.96 0.01 2 13 3 ARG HB2 H 2.00 0.01 2 14 3 ARG CG C 27.10 0.01 1 15 3 ARG HG3 H 1.74 0.01 2 16 3 ARG HG2 H 1.85 0.01 2 17 3 ARG CD C 43.46 0.01 1 18 3 ARG HD3 H 3.27 0.01 2 19 3 ARG HD2 H 3.32 0.01 2 20 3 ARG C C 177.73 0.01 1 21 4 VAL N N 119.26 0.01 1 22 4 VAL H H 8.17 0.01 1 23 4 VAL CA C 64.92 0.01 1 24 4 VAL HA H 3.90 0.01 1 25 4 VAL CB C 31.77 0.01 1 26 4 VAL HB H 2.13 0.01 1 27 4 VAL CG2 C 22.29 0.01 1 28 4 VAL HG2 H 1.06 0.01 1 29 4 VAL CG1 C 21.37 0.01 1 30 4 VAL HG1 H 1.02 0.01 1 31 4 VAL C C 176.59 0.01 1 32 5 LYS N N 122.36 0.01 1 33 5 LYS H H 7.98 0.01 1 34 5 LYS CA C 58.52 0.01 1 35 5 LYS HA H 4.23 0.01 1 36 5 LYS CB C 31.86 0.01 1 37 5 LYS HB3 H 1.94 0.01 2 38 5 LYS HB2 H 1.99 0.01 2 39 5 LYS CG C 24.99 0.01 1 40 5 LYS HG3 H 1.51 0.01 2 41 5 LYS HG2 H 1.60 0.01 2 42 5 LYS CD C 28.55 0.01 1 43 5 LYS HD3 H 1.77 0.01 1 44 5 LYS HD2 H 1.77 0.01 1 45 5 LYS CE C 42.04 0.01 1 46 5 LYS HE3 H 3.05 0.01 1 47 5 LYS HE2 H 3.05 0.01 1 48 5 LYS C C 177.96 0.01 1 49 6 ALA N N 120.15 0.01 1 50 6 ALA H H 8.08 0.01 1 51 6 ALA CA C 54.61 0.01 1 52 6 ALA HA H 4.27 0.01 1 53 6 ALA CB C 18.06 0.01 1 54 6 ALA HB H 1.54 0.01 1 55 6 ALA C C 180.21 0.01 1 56 7 LEU N N 119.03 0.01 1 57 7 LEU H H 7.77 0.01 1 58 7 LEU CA C 57.42 0.01 1 59 7 LEU HA H 4.25 0.01 1 60 7 LEU CB C 41.77 0.01 1 61 7 LEU HB3 H 1.72 0.01 2 62 7 LEU HB2 H 1.98 0.01 2 63 7 LEU CG C 26.72 0.01 1 64 7 LEU HG H 1.85 0.01 1 65 7 LEU CD1 C 24.93 0.01 1 66 7 LEU HD1 H 0.98 0.01 1 67 7 LEU CD2 C 24.69 0.01 1 68 7 LEU HD2 H 0.95 0.01 1 69 7 LEU C C 177.90 0.01 1 70 8 GLU N N 119.12 0.01 1 71 8 GLU H H 8.40 0.01 1 72 8 GLU CA C 59.85 0.01 1 73 8 GLU HA H 3.93 0.01 1 74 8 GLU CB C 29.37 0.01 1 75 8 GLU HB3 H 2.19 0.01 2 76 8 GLU HB2 H 2.33 0.01 2 77 8 GLU CG C 36.19 0.01 1 78 8 GLU HG3 H 2.26 0.01 2 79 8 GLU HG2 H 2.50 0.01 2 80 8 GLU C C 179.20 0.01 1 81 9 GLU N N 117.68 0.01 1 82 9 GLU H H 8.22 0.01 1 83 9 GLU CA C 59.14 0.01 1 84 9 GLU HA H 4.14 0.01 1 85 9 GLU CB C 29.28 0.01 1 86 9 GLU HB3 H 2.19 0.01 2 87 9 GLU HB2 H 2.24 0.01 2 88 9 GLU CG C 36.31 0.01 1 89 9 GLU HG3 H 2.40 0.01 2 90 9 GLU HG2 H 2.55 0.01 2 91 9 GLU C C 178.98 0.01 1 92 10 LYS N N 120.67 0.01 1 93 10 LYS H H 7.95 0.01 1 94 10 LYS CA C 58.91 0.01 1 95 10 LYS HA H 4.26 0.01 1 96 10 LYS CB C 32.05 0.01 1 97 10 LYS HB3 H 1.99 0.01 2 98 10 LYS HB2 H 2.17 0.01 2 99 10 LYS CG C 25.15 0.01 1 100 10 LYS HG3 H 1.51 0.01 2 101 10 LYS HG2 H 1.59 0.01 2 102 10 LYS CD C 28.69 0.01 1 103 10 LYS HD3 H 1.69 0.01 2 104 10 LYS HD2 H 1.79 0.01 2 105 10 LYS CE C 41.99 0.01 1 106 10 LYS HE3 H 3.00 0.01 2 107 10 LYS HE2 H 3.04 0.01 2 108 10 LYS C C 178.56 0.01 1 109 11 VAL N N 118.81 0.01 1 110 11 VAL H H 8.46 0.01 1 111 11 VAL CA C 66.97 0.01 1 112 11 VAL HA H 3.93 0.01 1 113 11 VAL CB C 31.61 0.01 1 114 11 VAL HB H 2.33 0.01 1 115 11 VAL CG2 C 23.84 0.01 1 116 11 VAL HG2 H 1.14 0.01 1 117 11 VAL CG1 C 21.19 0.01 1 118 11 VAL HG1 H 1.06 0.01 1 119 11 VAL C C 177.62 0.01 1 120 12 LYS N N 119.82 0.01 1 121 12 LYS H H 8.05 0.01 1 122 12 LYS CA C 59.53 0.01 1 123 12 LYS HA H 4.28 0.01 1 124 12 LYS CB C 32.19 0.01 1 125 12 LYS HB3 H 2.04 0.01 1 126 12 LYS HB2 H 2.04 0.01 1 127 12 LYS CG C 24.97 0.01 1 128 12 LYS HG3 H 1.58 0.01 2 129 12 LYS HG2 H 1.72 0.01 2 130 12 LYS CD C 29.15 0.01 1 131 12 LYS HD3 H 1.81 0.01 1 132 12 LYS HD2 H 1.81 0.01 1 133 12 LYS CE C 41.99 0.01 1 134 12 LYS HE3 H 3.05 0.01 1 135 12 LYS HE2 H 3.05 0.01 1 136 12 LYS C C 178.65 0.01 1 137 13 ALA N N 120.51 0.01 1 138 13 ALA H H 7.86 0.01 1 139 13 ALA CA C 54.59 0.01 1 140 13 ALA HA H 4.30 0.01 1 141 13 ALA CB C 18.21 0.01 1 142 13 ALA HB H 1.59 0.01 1 143 13 ALA C C 180.24 0.01 1 144 14 LEU N N 118.88 0.01 1 145 14 LEU H H 8.20 0.01 1 146 14 LEU CA C 56.94 0.01 1 147 14 LEU HA H 4.06 0.01 1 148 14 LEU CB C 41.93 0.01 1 149 14 LEU HB3 H 1.17 0.01 2 150 14 LEU HB2 H 1.84 0.01 2 151 14 LEU CG C 26.80 0.01 1 152 14 LEU HG H 1.68 0.01 1 153 14 LEU CD1 C 25.21 0.01 1 154 14 LEU HD1 H 0.86 0.01 1 155 14 LEU CD2 C 23.88 0.01 1 156 14 LEU HD2 H 0.77 0.01 1 157 14 LEU C C 177.37 0.01 1 158 15 GLU N N 120.12 0.01 1 159 15 GLU H H 8.32 0.01 1 160 15 GLU CA C 59.62 0.01 1 161 15 GLU HA H 3.53 0.01 1 162 15 GLU CB C 29.54 0.01 1 163 15 GLU HB3 H 2.25 0.01 2 164 15 GLU HB2 H 2.43 0.01 2 165 15 GLU CG C 35.36 0.01 1 166 15 GLU HG3 H 2.01 0.01 2 167 15 GLU HG2 H 2.30 0.01 2 168 15 GLU C C 177.76 0.01 1 169 16 GLU N N 114.97 0.01 1 170 16 GLU H H 7.62 0.01 1 171 16 GLU CA C 58.79 0.01 1 172 16 GLU HA H 3.98 0.01 1 173 16 GLU CB C 29.31 0.01 1 174 16 GLU HB3 H 2.14 0.01 2 175 16 GLU HB2 H 2.25 0.01 2 176 16 GLU CG C 35.98 0.01 1 177 16 GLU HG3 H 2.36 0.01 2 178 16 GLU HG2 H 2.47 0.01 2 179 16 GLU C C 178.58 0.01 1 180 17 LYS N N 118.23 0.01 1 181 17 LYS H H 7.06 0.01 1 182 17 LYS CA C 58.46 0.01 1 183 17 LYS HA H 4.12 0.01 1 184 17 LYS CB C 32.39 0.01 1 185 17 LYS HB3 H 1.83 0.01 2 186 17 LYS HB2 H 1.97 0.01 2 187 17 LYS CG C 25.24 0.01 1 188 17 LYS HG3 H 1.47 0.01 2 189 17 LYS HG2 H 1.57 0.01 2 190 17 LYS CD C 28.72 0.01 1 191 17 LYS HD3 H 1.67 0.01 1 192 17 LYS HD2 H 1.67 0.01 1 193 17 LYS CE C 41.89 0.01 1 194 17 LYS HE3 H 2.97 0.01 1 195 17 LYS HE2 H 2.97 0.01 1 196 17 LYS C C 178.46 0.01 1 197 18 VAL N N 117.85 0.01 1 198 18 VAL H H 8.25 0.01 1 199 18 VAL CA C 65.83 0.01 1 200 18 VAL HA H 3.52 0.01 1 201 18 VAL CB C 31.34 0.01 1 202 18 VAL HB H 1.79 0.01 1 203 18 VAL CG2 C 22.02 0.01 1 204 18 VAL HG2 H 0.52 0.01 1 205 18 VAL CG1 C 21.61 0.01 1 206 18 VAL HG1 H 0.84 0.01 1 207 18 VAL C C 177.95 0.01 1 208 19 LYS N N 117.79 0.01 1 209 19 LYS H H 8.01 0.01 1 210 19 LYS CA C 58.74 0.01 1 211 19 LYS HA H 4.06 0.01 1 212 19 LYS CB C 32.22 0.01 1 213 19 LYS HB3 H 1.90 0.01 1 214 19 LYS HB2 H 1.90 0.01 1 215 19 LYS CG C 25.53 0.01 1 216 19 LYS HG3 H 1.50 0.01 2 217 19 LYS HG2 H 1.62 0.01 2 218 19 LYS CD C 29.22 0.01 1 219 19 LYS HD3 H 1.72 0.01 1 220 19 LYS HD2 H 1.72 0.01 1 221 19 LYS CE C 41.51 0.01 1 222 19 LYS HE3 H 3.02 0.01 1 223 19 LYS HE2 H 3.02 0.01 1 224 19 LYS C C 177.20 0.01 1 225 20 ALA N N 118.78 0.01 1 226 20 ALA H H 7.26 0.01 1 227 20 ALA CA C 52.45 0.01 1 228 20 ALA HA H 4.37 0.01 1 229 20 ALA CB C 19.02 0.01 1 230 20 ALA HB H 1.52 0.01 1 231 20 ALA C C 177.77 0.01 1 232 21 LEU N N 118.22 0.01 1 233 21 LEU H H 7.42 0.01 1 234 21 LEU CA C 55.47 0.01 1 235 21 LEU HA H 4.31 0.01 1 237 21 LEU HB3 H 1.55 0.01 2 238 21 LEU HB2 H 1.94 0.01 2 239 21 LEU CG C 26.00 0.01 1 240 21 LEU HG H 2.15 0.01 1 241 21 LEU CD1 C 26.15 0.01 1 242 21 LEU HD1 H 0.94 0.01 1 243 21 LEU CD2 C 22.65 0.01 1 244 21 LEU HD2 H 0.92 0.01 1 245 21 LEU C C 177.26 0.01 1 246 22 GLY N N 107.47 0.01 1 247 22 GLY H H 8.21 0.01 1 248 22 GLY CA C 44.95 0.01 1 249 22 GLY HA3 H 4.00 0.01 2 250 22 GLY HA2 H 4.14 0.01 2 251 22 GLY C C 172.87 0.01 1 252 23 GLY N N 107.76 0.01 1 253 23 GLY H H 8.20 0.01 1 254 23 GLY CA C 44.63 0.01 1 255 23 GLY HA3 H 4.08 0.01 2 256 23 GLY HA2 H 4.18 0.01 2 257 23 GLY C C 173.64 0.01 1 258 24 GLY N N 107.45 0.01 1 259 24 GLY H H 8.52 0.01 1 260 24 GLY CA C 44.37 0.01 1 261 24 GLY HA3 H 4.06 0.01 2 262 24 GLY HA2 H 4.33 0.01 2 263 24 GLY C C 174.71 0.01 1 264 25 GLY N N 108.55 0.01 1 265 25 GLY H H 8.67 0.01 1 266 25 GLY CA C 47.05 0.01 1 267 25 GLY HA3 H 3.92 0.01 2 268 25 GLY HA2 H 4.08 0.01 2 269 25 GLY C C 175.88 0.01 1 270 26 ARG N N 123.16 0.01 1 271 26 ARG H H 8.84 0.01 1 272 26 ARG CA C 57.86 0.01 1 273 26 ARG HA H 4.34 0.01 1 274 26 ARG CB C 29.76 0.01 1 275 26 ARG HB3 H 1.98 0.01 1 276 26 ARG HB2 H 1.98 0.01 1 277 26 ARG CG C 26.98 0.01 1 278 26 ARG HG3 H 1.77 0.01 1 279 26 ARG HG2 H 1.77 0.01 1 280 26 ARG CD C 43.17 0.01 1 281 26 ARG HD3 H 3.26 0.01 2 282 26 ARG HD2 H 3.37 0.01 2 283 26 ARG C C 177.68 0.01 1 284 27 ILE N N 118.41 0.01 1 285 27 ILE H H 7.84 0.01 1 286 27 ILE CA C 63.48 0.01 1 287 27 ILE HA H 3.85 0.01 1 288 27 ILE CB C 36.81 0.01 1 289 27 ILE HB H 2.03 0.01 1 290 27 ILE CG1 C 29.19 0.01 1 291 27 ILE HG13 H 1.37 0.01 2 292 27 ILE HG12 H 1.60 0.01 2 293 27 ILE CD1 C 12.64 0.01 1 294 27 ILE HD1 H 0.94 0.01 1 295 27 ILE CG2 C 18.93 0.01 1 296 27 ILE HG2 H 0.94 0.01 1 297 27 ILE C C 177.09 0.01 1 298 28 GLU N N 119.48 0.01 1 299 28 GLU H H 7.92 0.01 1 300 28 GLU CA C 59.42 0.01 1 301 28 GLU HA H 4.07 0.01 1 302 28 GLU CB C 28.92 0.01 1 303 28 GLU HB3 H 2.18 0.01 1 304 28 GLU HB2 H 2.18 0.01 1 305 28 GLU CG C 36.09 0.01 1 306 28 GLU HG3 H 2.38 0.01 2 307 28 GLU HG2 H 2.48 0.01 2 308 28 GLU C C 178.97 0.01 1 309 29 GLU N N 117.97 0.01 1 310 29 GLU H H 7.82 0.01 1 311 29 GLU CA C 59.12 0.01 1 312 29 GLU HA H 4.15 0.01 1 313 29 GLU CB C 29.31 0.01 1 314 29 GLU HB3 H 2.19 0.01 2 315 29 GLU HB2 H 2.25 0.01 2 316 29 GLU CG C 36.09 0.01 1 317 29 GLU HG3 H 2.35 0.01 2 318 29 GLU HG2 H 2.46 0.01 2 319 29 GLU C C 178.77 0.01 1 320 30 LEU N N 120.91 0.01 1 321 30 LEU H H 7.84 0.01 1 322 30 LEU CA C 58.02 0.01 1 323 30 LEU HA H 4.18 0.01 1 324 30 LEU CB C 41.52 0.01 1 325 30 LEU HB3 H 1.59 0.01 2 326 30 LEU HB2 H 2.02 0.01 2 327 30 LEU CG C 27.05 0.01 1 328 30 LEU HG H 1.88 0.01 1 329 30 LEU CD1 C 25.85 0.01 1 330 30 LEU HD1 H 0.92 0.01 1 331 30 LEU CD2 C 23.62 0.01 1 332 30 LEU HD2 H 0.88 0.01 1 333 30 LEU C C 178.49 0.01 1 334 31 LYS N N 118.63 0.01 1 335 31 LYS H H 8.56 0.01 1 336 31 LYS CA C 60.70 0.01 1 337 31 LYS HA H 4.00 0.01 1 338 31 LYS CB C 32.12 0.01 1 339 31 LYS HB3 H 2.00 0.01 2 340 31 LYS HB2 H 2.09 0.01 2 341 31 LYS CG C 26.19 0.01 1 342 31 LYS HG3 H 1.40 0.01 2 343 31 LYS HG2 H 1.73 0.01 2 344 31 LYS CD C 29.63 0.01 1 345 31 LYS HD3 H 1.74 0.01 2 346 31 LYS HD2 H 1.77 0.01 2 347 31 LYS CE C 41.93 0.01 1 348 31 LYS HE3 H 2.96 0.01 2 349 31 LYS HE2 H 3.05 0.01 2 350 31 LYS C C 178.79 0.01 1 351 32 LYS N N 119.00 0.01 1 352 32 LYS H H 7.90 0.01 1 353 32 LYS CA C 59.39 0.01 1 354 32 LYS HA H 4.21 0.01 1 355 32 LYS CB C 32.15 0.01 1 356 32 LYS HB3 H 2.04 0.01 1 357 32 LYS HB2 H 2.04 0.01 1 358 32 LYS CG C 25.04 0.01 1 359 32 LYS HG3 H 1.55 0.01 2 360 32 LYS HG2 H 1.71 0.01 2 361 32 LYS CD C 29.08 0.01 1 362 32 LYS HD3 H 1.78 0.01 1 363 32 LYS HD2 H 1.78 0.01 1 364 32 LYS CE C 41.99 0.01 1 365 32 LYS HE3 H 3.05 0.01 1 366 32 LYS HE2 H 3.05 0.01 1 367 32 LYS C C 178.92 0.01 1 368 33 LYS N N 119.94 0.01 1 369 33 LYS H H 8.06 0.01 1 370 33 LYS CA C 58.76 0.01 1 371 33 LYS HA H 4.23 0.01 1 372 33 LYS CB C 31.79 0.01 1 373 33 LYS HB3 H 2.10 0.01 2 374 33 LYS HB2 H 2.16 0.01 2 375 33 LYS CG C 25.09 0.01 1 376 33 LYS HG3 H 1.66 0.01 2 377 33 LYS HG2 H 1.72 0.01 2 378 33 LYS CD C 28.67 0.01 1 379 33 LYS HD3 H 1.82 0.01 1 380 33 LYS HD2 H 1.82 0.01 1 381 33 LYS CE C 41.96 0.01 1 382 33 LYS HE3 H 3.00 0.01 2 383 33 LYS HE2 H 3.04 0.01 2 384 33 LYS C C 178.90 0.01 1 385 34 TRP N N 120.75 0.01 1 386 34 TRP H H 8.81 0.01 1 387 34 TRP CA C 60.20 0.01 1 388 34 TRP HA H 4.54 0.01 1 389 34 TRP CB C 29.55 0.01 1 390 34 TRP HB3 H 3.31 0.01 2 391 34 TRP HB2 H 3.70 0.01 2 392 34 TRP CD1 C 126.22 0.01 4 393 34 TRP HD1 H 7.21 0.01 1 394 34 TRP NE1 N 128.74 0.01 1 395 34 TRP HE1 H 10.49 0.01 1 396 34 TRP CZ2 C 114.01 0.01 4 397 34 TRP HZ2 H 7.53 0.01 4 398 34 TRP CH2 C 124.26 0.01 1 399 34 TRP HH2 H 7.16 0.01 1 400 34 TRP CZ3 C 121.35 0.01 4 401 34 TRP HZ3 H 7.60 0.01 4 402 34 TRP CE3 C 120.62 0.01 4 403 34 TRP HE3 H 6.96 0.01 4 404 34 TRP C C 176.12 0.01 1 405 35 GLU N N 117.25 0.01 1 406 35 GLU H H 8.26 0.01 1 407 35 GLU CA C 59.39 0.01 1 408 35 GLU HA H 3.58 0.01 1 409 35 GLU CB C 29.08 0.01 1 410 35 GLU HB3 H 2.16 0.01 2 411 35 GLU HB2 H 2.27 0.01 2 412 35 GLU CG C 36.04 0.01 1 413 35 GLU HG3 H 2.52 0.01 2 414 35 GLU HG2 H 2.57 0.01 2 415 35 GLU C C 179.25 0.01 1 416 36 GLU N N 118.39 0.01 1 417 36 GLU H H 7.89 0.01 1 418 36 GLU CA C 58.96 0.01 1 419 36 GLU HA H 4.04 0.01 1 420 36 GLU CB C 29.47 0.01 1 421 36 GLU HB3 H 2.17 0.01 2 422 36 GLU HB2 H 2.25 0.01 2 423 36 GLU CG C 36.16 0.01 1 424 36 GLU HG3 H 2.25 0.01 2 425 36 GLU HG2 H 2.51 0.01 2 426 36 GLU C C 179.14 0.01 1 427 37 LEU N N 121.76 0.01 1 428 37 LEU H H 8.23 0.01 1 429 37 LEU CA C 57.59 0.01 1 430 37 LEU HA H 4.07 0.01 1 431 37 LEU CB C 41.39 0.01 1 432 37 LEU HB3 H 1.62 0.01 2 433 37 LEU HB2 H 1.85 0.01 2 434 37 LEU CG C 26.90 0.01 1 435 37 LEU HG H 1.79 0.01 1 436 37 LEU CD1 C 24.73 0.01 1 437 37 LEU HD1 H 1.01 0.01 1 438 37 LEU CD2 C 24.89 0.01 1 439 37 LEU HD2 H 1.01 0.01 1 440 37 LEU C C 177.81 0.01 1 441 38 LYS N N 118.62 0.01 1 442 38 LYS H H 8.28 0.01 1 443 38 LYS CA C 60.17 0.01 1 444 38 LYS HA H 3.47 0.01 1 445 38 LYS CB C 31.26 0.01 1 446 38 LYS HB3 H 1.05 0.01 2 447 38 LYS HB2 H 1.37 0.01 2 448 38 LYS CG C 24.66 0.01 1 449 38 LYS HG3 H 0.69 0.01 2 450 38 LYS HG2 H 0.89 0.01 2 451 38 LYS CD C 29.19 0.01 1 452 38 LYS HD3 H 1.37 0.01 2 453 38 LYS HD2 H 1.40 0.01 2 454 38 LYS CE C 41.56 0.01 1 455 38 LYS HE3 H 2.41 0.01 2 456 38 LYS HE2 H 2.78 0.01 2 457 38 LYS C C 178.52 0.01 1 458 39 LYS N N 117.56 0.01 1 459 39 LYS H H 7.27 0.01 1 460 39 LYS CA C 58.87 0.01 1 461 39 LYS HA H 4.07 0.01 1 462 39 LYS CB C 31.90 0.01 1 463 39 LYS HB3 H 1.88 0.01 2 464 39 LYS HB2 H 1.94 0.01 2 465 39 LYS CG C 24.60 0.01 1 466 39 LYS HG3 H 1.44 0.01 2 467 39 LYS HG2 H 1.56 0.01 2 468 39 LYS CD C 28.90 0.01 1 469 39 LYS HD3 H 1.72 0.01 1 470 39 LYS HD2 H 1.72 0.01 1 471 39 LYS CE C 41.51 0.01 1 472 39 LYS HE3 H 3.01 0.01 1 473 39 LYS HE2 H 3.01 0.01 1 474 39 LYS C C 178.12 0.01 1 475 40 LYS N N 118.47 0.01 1 476 40 LYS H H 7.76 0.01 1 477 40 LYS CA C 58.98 0.01 1 478 40 LYS HA H 4.08 0.01 1 479 40 LYS CB C 32.26 0.01 1 480 40 LYS HB3 H 1.88 0.01 2 481 40 LYS HB2 H 2.08 0.01 2 482 40 LYS CG C 25.32 0.01 1 483 40 LYS HG3 H 1.51 0.01 2 484 40 LYS HG2 H 1.67 0.01 2 485 40 LYS CD C 29.14 0.01 1 486 40 LYS HD3 H 1.67 0.01 2 487 40 LYS HD2 H 1.73 0.01 2 488 40 LYS CE C 41.86 0.01 1 489 40 LYS HE3 H 2.96 0.01 1 490 40 LYS HE2 H 2.96 0.01 1 491 40 LYS C C 179.28 0.01 1 492 41 ILE N N 118.50 0.01 1 493 41 ILE H H 8.29 0.01 1 494 41 ILE CA C 65.04 0.01 1 495 41 ILE HA H 3.64 0.01 1 496 41 ILE CB C 37.82 0.01 1 497 41 ILE HB H 1.93 0.01 1 498 41 ILE CG1 C 30.33 0.01 1 499 41 ILE HG13 H 0.94 0.01 1 500 41 ILE HG12 H 1.81 0.01 1 501 41 ILE CD1 C 14.12 0.01 1 502 41 ILE HD1 H 0.76 0.01 1 503 41 ILE CG2 C 17.45 0.01 1 504 41 ILE HG2 H 0.92 0.01 1 505 41 ILE C C 177.89 0.01 1 506 42 GLU N N 119.54 0.01 1 507 42 GLU H H 7.87 0.01 1 508 42 GLU CA C 58.80 0.01 1 509 42 GLU HA H 4.10 0.01 1 510 42 GLU CB C 29.25 0.01 1 511 42 GLU HB3 H 2.18 0.01 2 512 42 GLU HB2 H 2.25 0.01 2 513 42 GLU CG C 36.12 0.01 1 514 42 GLU HG3 H 2.35 0.01 2 515 42 GLU HG2 H 2.51 0.01 2 516 42 GLU C C 178.18 0.01 1 517 43 GLU N N 116.71 0.01 1 518 43 GLU H H 7.72 0.01 1 519 43 GLU CA C 56.79 0.01 1 520 43 GLU HA H 4.31 0.01 1 521 43 GLU CB C 29.78 0.01 1 522 43 GLU HB3 H 2.09 0.01 2 523 43 GLU HB2 H 2.24 0.01 2 524 43 GLU CG C 36.12 0.01 1 525 43 GLU HG3 H 2.33 0.01 2 526 43 GLU HG2 H 2.52 0.01 2 527 43 GLU C C 177.12 0.01 1 528 44 LEU N N 120.37 0.01 1 529 44 LEU H H 7.64 0.01 1 530 44 LEU CA C 56.50 0.01 1 531 44 LEU HA H 4.26 0.01 1 533 44 LEU HB3 H 1.62 0.01 2 534 44 LEU HB2 H 1.99 0.01 2 535 44 LEU CG C 26.27 0.01 1 536 44 LEU HG H 2.07 0.01 1 537 44 LEU CD1 C 25.90 0.01 1 538 44 LEU HD1 H 0.96 0.01 1 539 44 LEU CD2 C 23.65 0.01 1 540 44 LEU HD2 H 0.89 0.01 1 541 44 LEU C C 178.23 0.01 1 542 45 GLY N N 108.03 0.01 1 543 45 GLY H H 8.28 0.01 1 544 45 GLY CA C 46.04 0.01 1 545 45 GLY HA3 H 3.98 0.01 2 546 45 GLY HA2 H 4.07 0.01 2 547 45 GLY C C 174.46 0.01 1 548 46 GLY N N 107.69 0.01 1 549 46 GLY H H 8.23 0.01 1 550 46 GLY CA C 45.17 0.01 1 551 46 GLY HA3 H 3.98 0.01 2 552 46 GLY HA2 H 4.21 0.01 2 553 46 GLY C C 174.32 0.01 1 554 47 GLY N N 108.12 0.01 1 555 47 GLY H H 8.14 0.01 1 556 47 GLY CA C 45.09 0.01 1 557 47 GLY HA3 H 4.07 0.01 2 558 47 GLY HA2 H 4.20 0.01 2 559 47 GLY C C 174.21 0.01 1 560 48 GLY N N 107.88 0.01 1 561 48 GLY H H 8.37 0.01 1 562 48 GLY CA C 45.20 0.01 1 563 48 GLY HA3 H 4.08 0.01 2 564 48 GLY HA2 H 4.20 0.01 2 565 48 GLY C C 174.04 0.01 1 566 49 GLU N N 120.60 0.01 1 567 49 GLU H H 8.52 0.01 1 568 49 GLU CA C 56.37 0.01 1 569 49 GLU HA H 4.49 0.01 1 570 49 GLU CB C 29.51 0.01 1 571 49 GLU HB3 H 2.07 0.01 2 572 49 GLU HB2 H 2.21 0.01 2 573 49 GLU CG C 36.35 0.01 1 574 49 GLU HG3 H 2.35 0.01 2 575 49 GLU HG2 H 2.40 0.01 2 576 49 GLU C C 176.70 0.01 1 577 50 VAL N N 121.46 0.01 1 578 50 VAL H H 8.12 0.01 1 579 50 VAL CA C 64.90 0.01 1 580 50 VAL HA H 3.84 0.01 1 581 50 VAL CB C 32.06 0.01 1 582 50 VAL HB H 2.20 0.01 1 583 50 VAL CG2 C 21.96 0.01 1 584 50 VAL HG2 H 1.05 0.01 1 585 50 VAL CG1 C 20.92 0.01 1 586 50 VAL HG1 H 0.98 0.01 1 587 50 VAL C C 176.33 0.01 1 588 51 LYS N N 120.10 0.01 1 589 51 LYS H H 8.31 0.01 1 590 51 LYS CA C 59.24 0.01 1 591 51 LYS HA H 4.25 0.01 1 592 51 LYS CB C 32.06 0.01 1 593 51 LYS HB3 H 1.93 0.01 1 594 51 LYS HB2 H 1.93 0.01 1 595 51 LYS CG C 24.72 0.01 1 596 51 LYS HG3 H 1.52 0.01 2 597 51 LYS HG2 H 1.59 0.01 2 598 51 LYS CD C 28.91 0.01 1 599 51 LYS HD3 H 1.76 0.01 1 600 51 LYS HD2 H 1.76 0.01 1 601 51 LYS CE C 41.99 0.01 1 602 51 LYS HE3 H 3.06 0.01 1 603 51 LYS HE2 H 3.06 0.01 1 604 51 LYS C C 177.94 0.01 1 605 52 LYS N N 117.07 0.01 1 606 52 LYS H H 7.67 0.01 1 607 52 LYS CA C 58.77 0.01 1 608 52 LYS HA H 4.23 0.01 1 609 52 LYS CB C 32.01 0.01 1 610 52 LYS HB3 H 1.93 0.01 2 611 52 LYS HB2 H 1.99 0.01 2 612 52 LYS CG C 24.83 0.01 1 613 52 LYS HG3 H 1.52 0.01 2 614 52 LYS HG2 H 1.60 0.01 2 615 52 LYS CD C 28.82 0.01 1 616 52 LYS HD3 H 1.77 0.01 1 617 52 LYS HD2 H 1.77 0.01 1 618 52 LYS CE C 41.99 0.01 1 619 52 LYS HE3 H 3.06 0.01 1 620 52 LYS HE2 H 3.06 0.01 1 621 52 LYS C C 178.82 0.01 1 622 53 VAL N N 118.13 0.01 1 623 53 VAL H H 7.68 0.01 1 624 53 VAL CA C 65.80 0.01 1 625 53 VAL HA H 3.88 0.01 1 626 53 VAL CB C 31.28 0.01 1 627 53 VAL HB H 2.18 0.01 1 628 53 VAL CG2 C 23.16 0.01 1 629 53 VAL HG2 H 1.06 0.01 1 630 53 VAL CG1 C 22.59 0.01 1 631 53 VAL HG1 H 0.97 0.01 1 632 53 VAL C C 177.45 0.01 1 633 54 GLU N N 119.93 0.01 1 634 54 GLU H H 8.64 0.01 1 635 54 GLU CA C 60.22 0.01 1 636 54 GLU HA H 3.88 0.01 1 637 54 GLU CB C 29.68 0.01 1 638 54 GLU HB3 H 2.14 0.01 2 639 54 GLU HB2 H 2.40 0.01 2 640 54 GLU CG C 37.09 0.01 1 641 54 GLU HG3 H 2.26 0.01 2 642 54 GLU HG2 H 2.50 0.01 2 643 54 GLU C C 179.09 0.01 1 644 55 GLU N N 118.11 0.01 1 645 55 GLU H H 8.00 0.01 1 646 55 GLU CA C 59.19 0.01 1 647 55 GLU HA H 4.14 0.01 1 648 55 GLU CB C 29.27 0.01 1 649 55 GLU HB3 H 2.20 0.01 2 650 55 GLU HB2 H 2.31 0.01 2 651 55 GLU CG C 36.14 0.01 1 652 55 GLU HG3 H 2.40 0.01 2 653 55 GLU HG2 H 2.54 0.01 2 654 55 GLU C C 178.73 0.01 1 655 56 GLU N N 119.84 0.01 1 656 56 GLU H H 7.94 0.01 1 657 56 GLU CA C 59.51 0.01 1 658 56 GLU HA H 4.17 0.01 1 659 56 GLU CB C 29.93 0.01 1 660 56 GLU HB3 H 2.25 0.01 2 661 56 GLU HB2 H 2.32 0.01 2 662 56 GLU CG C 36.56 0.01 1 663 56 GLU HG3 H 2.40 0.01 2 664 56 GLU HG2 H 2.56 0.01 2 665 56 GLU C C 179.34 0.01 1 666 57 VAL N N 120.82 0.01 1 667 57 VAL H H 8.66 0.01 1 668 57 VAL CA C 66.84 0.01 1 669 57 VAL HA H 3.66 0.01 1 670 57 VAL CB C 31.47 0.01 1 671 57 VAL HB H 2.32 0.01 1 672 57 VAL CG2 C 24.50 0.01 1 673 57 VAL HG2 H 1.16 0.01 1 674 57 VAL CG1 C 21.61 0.01 1 675 57 VAL HG1 H 0.99 0.01 1 676 57 VAL C C 176.58 0.01 1 677 58 LYS N N 119.57 0.01 1 678 58 LYS H H 7.91 0.01 1 679 58 LYS CA C 59.43 0.01 1 680 58 LYS HA H 4.26 0.01 1 681 58 LYS CB C 32.11 0.01 1 682 58 LYS HB3 H 2.03 0.01 1 683 58 LYS HB2 H 2.03 0.01 1 684 58 LYS CG C 24.93 0.01 1 685 58 LYS HG3 H 1.52 0.01 2 686 58 LYS HG2 H 1.68 0.01 2 687 58 LYS CD C 29.06 0.01 1 688 58 LYS HD3 H 1.77 0.01 1 689 58 LYS HD2 H 1.77 0.01 1 690 58 LYS CE C 41.51 0.01 1 691 58 LYS HE3 H 3.01 0.01 1 692 58 LYS HE2 H 3.01 0.01 1 693 58 LYS C C 178.70 0.01 1 694 59 LYS N N 117.85 0.01 1 695 59 LYS H H 7.94 0.01 1 696 59 LYS CA C 59.33 0.01 1 697 59 LYS HA H 4.14 0.01 1 698 59 LYS CB C 32.27 0.01 1 699 59 LYS HB3 H 2.01 0.01 1 700 59 LYS HB2 H 2.01 0.01 1 701 59 LYS CG C 25.26 0.01 1 702 59 LYS HG3 H 1.56 0.01 2 703 59 LYS HG2 H 1.71 0.01 2 704 59 LYS CD C 29.20 0.01 1 705 59 LYS HD3 H 1.78 0.01 1 706 59 LYS HD2 H 1.78 0.01 1 707 59 LYS CE C 41.96 0.01 1 708 59 LYS HE3 H 3.03 0.01 1 709 59 LYS HE2 H 3.03 0.01 1 710 59 LYS C C 178.89 0.01 1 711 60 LEU N N 120.98 0.01 1 712 60 LEU H H 7.94 0.01 1 713 60 LEU CA C 57.98 0.01 1 714 60 LEU HA H 4.29 0.01 1 715 60 LEU CB C 41.40 0.01 1 716 60 LEU HB3 H 1.81 0.01 2 717 60 LEU HB2 H 1.95 0.01 2 718 60 LEU CG C 27.48 0.01 1 719 60 LEU HG H 1.81 0.01 1 720 60 LEU CD1 C 24.93 0.01 1 721 60 LEU HD1 H 1.12 0.01 1 722 60 LEU CD2 C 26.18 0.01 1 723 60 LEU HD2 H 1.06 0.01 1 724 60 LEU C C 178.23 0.01 1 725 61 GLU N N 118.48 0.01 1 726 61 GLU H H 8.71 0.01 1 727 61 GLU CA C 60.16 0.01 1 728 61 GLU HA H 3.80 0.01 1 729 61 GLU CB C 29.76 0.01 1 730 61 GLU HB3 H 2.31 0.01 1 731 61 GLU HB2 H 2.31 0.01 1 732 61 GLU CG C 37.08 0.01 1 733 61 GLU HG3 H 2.18 0.01 2 734 61 GLU HG2 H 2.43 0.01 2 735 61 GLU C C 178.57 0.01 1 736 62 GLU N N 117.03 0.01 1 737 62 GLU H H 8.02 0.01 1 738 62 GLU CA C 58.98 0.01 1 739 62 GLU HA H 4.04 0.01 1 740 62 GLU CB C 29.31 0.01 1 741 62 GLU HB3 H 2.18 0.01 2 742 62 GLU HB2 H 2.27 0.01 2 743 62 GLU CG C 36.20 0.01 1 744 62 GLU HG3 H 2.40 0.01 2 745 62 GLU HG2 H 2.51 0.01 2 746 62 GLU C C 178.43 0.01 1 747 63 GLU N N 118.76 0.01 1 748 63 GLU H H 7.98 0.01 1 749 63 GLU CA C 59.24 0.01 1 750 63 GLU HA H 4.09 0.01 1 751 63 GLU CB C 29.56 0.01 1 752 63 GLU HB3 H 2.16 0.01 2 753 63 GLU HB2 H 2.30 0.01 2 754 63 GLU CG C 36.11 0.01 1 755 63 GLU HG3 H 2.37 0.01 2 756 63 GLU HG2 H 2.49 0.01 2 757 63 GLU C C 179.41 0.01 1 758 64 ILE N N 117.85 0.01 1 759 64 ILE H H 8.32 0.01 1 760 64 ILE CA C 64.45 0.01 1 761 64 ILE HA H 3.73 0.01 1 762 64 ILE CB C 37.89 0.01 1 763 64 ILE HB H 1.96 0.01 1 764 64 ILE CG1 C 29.75 0.01 1 765 64 ILE HG13 H 1.08 0.01 1 766 64 ILE HG12 H 1.79 0.01 1 767 64 ILE CD1 C 14.24 0.01 1 768 64 ILE HD1 H 0.70 0.01 1 769 64 ILE CG2 C 17.43 0.01 1 770 64 ILE HG2 H 0.89 0.01 1 771 64 ILE C C 177.41 0.01 1 772 65 LYS N N 118.17 0.01 1 773 65 LYS H H 7.67 0.01 1 774 65 LYS CA C 58.41 0.01 1 775 65 LYS HA H 4.14 0.01 1 776 65 LYS CB C 32.53 0.01 1 777 65 LYS HB3 H 1.98 0.01 2 778 65 LYS HB2 H 2.01 0.01 2 779 65 LYS CG C 25.20 0.01 1 780 65 LYS HG3 H 1.55 0.01 2 781 65 LYS HG2 H 1.70 0.01 2 782 65 LYS CD C 29.39 0.01 1 783 65 LYS HD3 H 1.75 0.01 1 784 65 LYS HD2 H 1.75 0.01 1 785 65 LYS CE C 42.00 0.01 1 786 65 LYS HE3 H 3.02 0.01 1 787 65 LYS HE2 H 3.02 0.01 1 788 65 LYS C C 176.78 0.01 1 789 66 LYS N N 116.47 0.01 1 790 66 LYS H H 7.32 0.01 1 791 66 LYS CA C 56.28 0.01 1 792 66 LYS HA H 4.39 0.01 1 793 66 LYS CB C 32.98 0.01 1 794 66 LYS HB3 H 1.86 0.01 2 795 66 LYS HB2 H 2.09 0.01 2 796 66 LYS CG C 25.07 0.01 1 797 66 LYS HG3 H 1.52 0.01 2 798 66 LYS HG2 H 1.67 0.01 2 799 66 LYS CD C 29.27 0.01 1 800 66 LYS HD3 H 1.75 0.01 1 801 66 LYS HD2 H 1.75 0.01 1 802 66 LYS CE C 42.20 0.01 1 803 66 LYS HE3 H 3.03 0.01 1 804 66 LYS HE2 H 3.03 0.01 1 805 66 LYS C C 175.57 0.01 1 807 67 LEU H H 7.25 0.01 1 809 67 LEU HA H 4.15 0.01 1 811 67 LEU HB3 H 1.62 0.01 2 812 67 LEU HB2 H 1.81 0.01 2 813 67 LEU CG C 26.65 0.01 1 814 67 LEU HG H 1.90 0.01 1 815 67 LEU CD1 C 26.67 0.01 1 816 67 LEU HD1 H 0.96 0.01 1 817 67 LEU CD2 C 22.78 0.01 1 818 67 LEU HD2 H 0.90 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 392,396,397,400,401,402,403 stop_ save_