data_5356 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain chemical shift assignments for GS-a3W protein ; _BMRB_accession_number 5356 _BMRB_flat_file_name bmr5356.str _Entry_type original _Submission_date 2002-04-28 _Accession_date 2002-04-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . 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_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 441 "13C chemical shifts" 312 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-06 original author . stop_ _Original_release_date 2003-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a De Novo Designed Protein Model of Radical Enzymes' _Citation_status published _Citation_type journal _CAS_abstract_code . _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 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10952 _Page_last 10953 _Year 2002 _Details . 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_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GS-a3W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GS-a3W _Abbreviation_common a3W _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # 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 . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 18703 2-mercaptophenol-alpha3C 100.00 67 98.51 98.51 1.91e-27 BMRB 19668 a3Y 100.00 67 98.51 100.00 4.05e-28 PDB 1LQ7 "De Novo Designed Protein Model Of Radical Enzymes" 98.51 67 100.00 100.00 8.46e-28 PDB 2LXY "Nmr Structure Of 2-mercaptophenol-alpha3c" 100.00 67 98.51 98.51 1.91e-27 PDB 2MI7 "Solution Nmr Structure Of Alpha3y" 100.00 67 98.51 100.00 4.05e-28 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 _Details . 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 _Details . 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 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . 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 _Details . 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . 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' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _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 58.506 0.01 1 2 . 2 SER HA H 4.604 0.01 1 3 . 2 SER CB C 63.957 0.01 1 4 . 2 SER HB3 H 4.115 0.01 2 5 . 2 SER HB2 H 3.946 0.01 2 6 . 2 SER C C 175.641 0.01 1 7 . 3 ARG N N 125.026 0.01 1 8 . 3 ARG H H 8.874 0.01 1 9 . 3 ARG CA C 58.224 0.01 1 10 . 3 ARG HA H 4.336 0.01 1 11 . 3 ARG CB C 30.776 0.01 1 12 . 3 ARG HB3 H 1.955 0.01 2 13 . 3 ARG HB2 H 2.004 0.01 2 14 . 3 ARG CG C 27.302 0.01 1 15 . 3 ARG HG3 H 1.740 0.01 2 16 . 3 ARG HG2 H 1.854 0.01 2 17 . 3 ARG CD C 43.662 0.01 1 18 . 3 ARG HD3 H 3.269 0.01 2 19 . 3 ARG HD2 H 3.316 0.01 2 20 . 3 ARG C C 178.246 0.01 1 21 . 4 VAL N N 119.750 0.01 1 22 . 4 VAL H H 8.166 0.01 1 23 . 4 VAL CA C 65.119 0.01 1 24 . 4 VAL HA H 3.904 0.01 1 25 . 4 VAL CB C 31.975 0.01 1 26 . 4 VAL HB H 2.131 0.01 1 27 . 4 VAL CG2 C 22.490 0.01 1 28 . 4 VAL HG2 H 1.064 0.01 1 29 . 4 VAL CG1 C 21.573 0.01 1 30 . 4 VAL HG1 H 1.019 0.01 1 31 . 4 VAL C C 177.104 0.01 1 32 . 5 LYS N N 122.851 0.01 1 33 . 5 LYS H H 7.982 0.01 1 34 . 5 LYS CA C 58.722 0.01 1 35 . 5 LYS HA H 4.226 0.01 1 36 . 5 LYS CB C 32.059 0.01 1 37 . 5 LYS HB3 H 1.940 0.01 2 38 . 5 LYS HB2 H 1.987 0.01 2 39 . 5 LYS CG C 25.196 0.01 1 40 . 5 LYS HG3 H 1.515 0.01 2 41 . 5 LYS HG2 H 1.598 0.01 2 42 . 5 LYS CD C 28.748 0.01 1 43 . 5 LYS HD3 H 1.769 0.01 1 44 . 5 LYS HD2 H 1.769 0.01 1 45 . 5 LYS CE C 42.243 0.01 1 46 . 5 LYS HE3 H 3.050 0.01 1 47 . 5 LYS HE2 H 3.050 0.01 1 48 . 5 LYS C C 178.480 0.01 1 49 . 6 ALA N N 120.644 0.01 1 50 . 6 ALA H H 8.076 0.01 1 51 . 6 ALA CA C 54.814 0.01 1 52 . 6 ALA HA H 4.270 0.01 1 53 . 6 ALA CB C 18.260 0.01 1 54 . 6 ALA HB H 1.543 0.01 1 55 . 6 ALA C C 180.729 0.01 1 56 . 7 LEU N N 119.525 0.01 1 57 . 7 LEU H H 7.770 0.01 1 58 . 7 LEU CA C 57.624 0.01 1 59 . 7 LEU HA H 4.247 0.01 1 60 . 7 LEU CB C 41.969 0.01 1 61 . 7 LEU HB3 H 1.722 0.01 2 62 . 7 LEU HB2 H 1.983 0.01 2 63 . 7 LEU CG C 26.926 0.01 1 64 . 7 LEU HG H 1.848 0.01 1 65 . 7 LEU CD1 C 25.135 0.01 1 66 . 7 LEU HD1 H 0.982 0.01 1 67 . 7 LEU CD2 C 24.892 0.01 1 68 . 7 LEU HD2 H 0.951 0.01 1 69 . 7 LEU C C 178.414 0.01 1 70 . 8 GLU N N 119.607 0.01 1 71 . 8 GLU H H 8.401 0.01 1 72 . 8 GLU CA C 60.047 0.01 1 73 . 8 GLU HA H 3.934 0.01 1 74 . 8 GLU CB C 29.567 0.01 1 75 . 8 GLU HB3 H 2.187 0.01 2 76 . 8 GLU HB2 H 2.330 0.01 2 77 . 8 GLU CG C 36.395 0.01 1 78 . 8 GLU HG3 H 2.256 0.01 2 79 . 8 GLU HG2 H 2.497 0.01 2 80 . 8 GLU C C 179.719 0.01 1 81 . 9 GLU N N 118.172 0.01 1 82 . 9 GLU H H 8.225 0.01 1 83 . 9 GLU CA C 59.337 0.01 1 84 . 9 GLU HA H 4.144 0.01 1 85 . 9 GLU CB C 29.479 0.01 1 86 . 9 GLU HB3 H 2.187 0.01 2 87 . 9 GLU HB2 H 2.242 0.01 2 88 . 9 GLU CG C 36.509 0.01 1 89 . 9 GLU HG3 H 2.401 0.01 2 90 . 9 GLU HG2 H 2.546 0.01 2 91 . 9 GLU C C 179.502 0.01 1 92 . 10 LYS N N 121.159 0.01 1 93 . 10 LYS H H 7.948 0.01 1 94 . 10 LYS CA C 59.114 0.01 1 95 . 10 LYS HA H 4.265 0.01 1 96 . 10 LYS CB C 32.247 0.01 1 97 . 10 LYS HB3 H 1.989 0.01 2 98 . 10 LYS HB2 H 2.171 0.01 2 99 . 10 LYS CG C 25.348 0.01 1 100 . 10 LYS HG3 H 1.514 0.01 2 101 . 10 LYS HG2 H 1.592 0.01 2 102 . 10 LYS CD C 28.888 0.01 1 103 . 10 LYS HD3 H 1.691 0.01 2 104 . 10 LYS HD2 H 1.795 0.01 2 105 . 10 LYS CE C 42.196 0.01 1 106 . 10 LYS HE3 H 2.999 0.01 2 107 . 10 LYS HE2 H 3.045 0.01 2 108 . 10 LYS C C 179.075 0.01 1 109 . 11 VAL N N 119.304 0.01 1 110 . 11 VAL H H 8.455 0.01 1 111 . 11 VAL CA C 67.167 0.01 1 112 . 11 VAL HA H 3.933 0.01 1 113 . 11 VAL CB C 31.813 0.01 1 114 . 11 VAL HB H 2.327 0.01 1 115 . 11 VAL CG2 C 24.039 0.01 1 116 . 11 VAL HG2 H 1.141 0.01 1 117 . 11 VAL CG1 C 21.392 0.01 1 118 . 11 VAL HG1 H 1.063 0.01 1 119 . 11 VAL C C 178.141 0.01 1 120 . 12 LYS N N 120.312 0.01 1 121 . 12 LYS H H 8.052 0.01 1 122 . 12 LYS CA C 59.732 0.01 1 123 . 12 LYS HA H 4.279 0.01 1 124 . 12 LYS CB C 32.388 0.01 1 125 . 12 LYS HB3 H 2.035 0.01 1 126 . 12 LYS HB2 H 2.035 0.01 1 127 . 12 LYS CG C 25.167 0.01 1 128 . 12 LYS HG3 H 1.579 0.01 2 129 . 12 LYS HG2 H 1.718 0.01 2 130 . 12 LYS CD C 29.352 0.01 1 131 . 12 LYS HD3 H 1.810 0.01 1 132 . 12 LYS HD2 H 1.810 0.01 1 133 . 12 LYS CE C 42.196 0.01 1 134 . 12 LYS HE3 H 3.054 0.01 1 135 . 12 LYS HE2 H 3.054 0.01 1 136 . 12 LYS C C 179.164 0.01 1 137 . 13 ALA N N 120.997 0.01 1 138 . 13 ALA H H 7.857 0.01 1 139 . 13 ALA CA C 54.792 0.01 1 140 . 13 ALA HA H 4.298 0.01 1 141 . 13 ALA CB C 18.409 0.01 1 142 . 13 ALA HB H 1.595 0.01 1 143 . 13 ALA C C 180.757 0.01 1 144 . 14 LEU N N 119.368 0.01 1 145 . 14 LEU H H 8.196 0.01 1 146 . 14 LEU CA C 57.138 0.01 1 147 . 14 LEU HA H 4.057 0.01 1 148 . 14 LEU CB C 42.131 0.01 1 149 . 14 LEU HB3 H 1.166 0.01 2 150 . 14 LEU HB2 H 1.837 0.01 2 151 . 14 LEU CG C 27.004 0.01 1 152 . 14 LEU HG H 1.681 0.01 1 153 . 14 LEU CD1 C 25.412 0.01 1 154 . 14 LEU HD1 H 0.860 0.01 1 155 . 14 LEU CD2 C 24.085 0.01 1 156 . 14 LEU HD2 H 0.770 0.01 1 157 . 14 LEU C C 177.889 0.01 1 158 . 15 GLU N N 120.611 0.01 1 159 . 15 GLU H H 8.318 0.01 1 160 . 15 GLU CA C 59.824 0.01 1 161 . 15 GLU HA H 3.529 0.01 1 162 . 15 GLU CB C 29.744 0.01 1 163 . 15 GLU HB3 H 2.252 0.01 2 164 . 15 GLU HB2 H 2.433 0.01 2 165 . 15 GLU CG C 35.561 0.01 1 166 . 15 GLU HG3 H 2.008 0.01 2 167 . 15 GLU HG2 H 2.301 0.01 2 168 . 15 GLU C C 178.275 0.01 1 169 . 16 GLU N N 115.461 0.01 1 170 . 16 GLU H H 7.623 0.01 1 171 . 16 GLU CA C 58.990 0.01 1 172 . 16 GLU HA H 3.982 0.01 1 173 . 16 GLU CB C 29.507 0.01 1 174 . 16 GLU HB3 H 2.142 0.01 2 175 . 16 GLU HB2 H 2.247 0.01 2 176 . 16 GLU CG C 36.179 0.01 1 177 . 16 GLU HG3 H 2.364 0.01 2 178 . 16 GLU HG2 H 2.467 0.01 2 179 . 16 GLU C C 179.100 0.01 1 180 . 17 LYS N N 118.721 0.01 1 181 . 17 LYS H H 7.057 0.01 1 182 . 17 LYS CA C 58.666 0.01 1 183 . 17 LYS HA H 4.122 0.01 1 184 . 17 LYS CB C 32.591 0.01 1 185 . 17 LYS HB3 H 1.828 0.01 2 186 . 17 LYS HB2 H 1.968 0.01 2 187 . 17 LYS CG C 25.446 0.01 1 188 . 17 LYS HG3 H 1.468 0.01 2 189 . 17 LYS HG2 H 1.573 0.01 2 190 . 17 LYS CD C 28.923 0.01 1 191 . 17 LYS HD3 H 1.672 0.01 1 192 . 17 LYS HD2 H 1.672 0.01 1 193 . 17 LYS CE C 42.094 0.01 1 194 . 17 LYS HE3 H 2.971 0.01 1 195 . 17 LYS HE2 H 2.971 0.01 1 196 . 17 LYS C C 178.976 0.01 1 197 . 18 VAL N N 118.344 0.01 1 198 . 18 VAL H H 8.250 0.01 1 199 . 18 VAL CA C 66.030 0.01 1 200 . 18 VAL HA H 3.518 0.01 1 201 . 18 VAL CB C 31.545 0.01 1 202 . 18 VAL HB H 1.795 0.01 1 203 . 18 VAL CG2 C 22.218 0.01 1 204 . 18 VAL HG2 H 0.523 0.01 1 205 . 18 VAL CG1 C 21.807 0.01 1 206 . 18 VAL HG1 H 0.837 0.01 1 207 . 18 VAL C C 178.473 0.01 1 208 . 19 LYS N N 118.279 0.01 1 209 . 19 LYS H H 8.011 0.01 1 210 . 19 LYS CA C 58.937 0.01 1 211 . 19 LYS HA H 4.057 0.01 1 212 . 19 LYS CB C 32.426 0.01 1 213 . 19 LYS HB3 H 1.904 0.01 1 214 . 19 LYS HB2 H 1.904 0.01 1 215 . 19 LYS CG C 25.731 0.01 1 216 . 19 LYS HG3 H 1.505 0.01 2 217 . 19 LYS HG2 H 1.618 0.01 2 218 . 19 LYS CD C 29.423 0.01 1 219 . 19 LYS HD3 H 1.719 0.01 1 220 . 19 LYS HD2 H 1.719 0.01 1 221 . 19 LYS CE C 41.707 0.01 1 222 . 19 LYS HE3 H 3.019 0.01 1 223 . 19 LYS HE2 H 3.019 0.01 1 224 . 19 LYS C C 177.720 0.01 1 225 . 20 ALA N N 119.274 0.01 1 226 . 20 ALA H H 7.258 0.01 1 227 . 20 ALA CA C 52.648 0.01 1 228 . 20 ALA HA H 4.368 0.01 1 229 . 20 ALA CB C 19.220 0.01 1 230 . 20 ALA HB H 1.525 0.01 1 231 . 20 ALA C C 178.284 0.01 1 232 . 21 LEU N N 118.710 0.01 1 233 . 21 LEU H H 7.424 0.01 1 234 . 21 LEU CA C 55.668 0.01 1 235 . 21 LEU HA H 4.306 0.01 1 236 . 21 LEU CB C 43.251 0.01 1 237 . 21 LEU HB3 H 1.555 0.01 2 238 . 21 LEU HB2 H 1.935 0.01 2 239 . 21 LEU CG C 26.204 0.01 1 240 . 21 LEU HG H 2.153 0.01 1 241 . 21 LEU CD1 C 26.353 0.01 1 242 . 21 LEU HD1 H 0.940 0.01 1 243 . 21 LEU CD2 C 22.847 0.01 1 244 . 21 LEU HD2 H 0.923 0.01 1 245 . 21 LEU C C 177.782 0.01 1 246 . 22 GLY N N 107.957 0.01 1 247 . 22 GLY H H 8.215 0.01 1 248 . 22 GLY CA C 45.155 0.01 1 249 . 22 GLY HA3 H 4.002 0.01 2 250 . 22 GLY HA2 H 4.136 0.01 2 251 . 22 GLY C C 173.385 0.01 1 252 . 23 GLY N N 108.255 0.01 1 253 . 23 GLY H H 8.202 0.01 1 254 . 23 GLY CA C 44.831 0.01 1 255 . 23 GLY HA3 H 4.076 0.01 2 256 . 23 GLY HA2 H 4.181 0.01 2 257 . 23 GLY C C 174.159 0.01 1 258 . 24 GLY N N 107.940 0.01 1 259 . 24 GLY H H 8.521 0.01 1 260 . 24 GLY CA C 44.573 0.01 1 261 . 24 GLY HA3 H 4.057 0.01 2 262 . 24 GLY HA2 H 4.329 0.01 2 263 . 24 GLY C C 175.229 0.01 1 264 . 25 GLY N N 109.038 0.01 1 265 . 25 GLY H H 8.673 0.01 1 266 . 25 GLY CA C 47.253 0.01 1 267 . 25 GLY HA3 H 3.917 0.01 2 268 . 25 GLY HA2 H 4.085 0.01 2 269 . 25 GLY C C 176.395 0.01 1 270 . 26 ARG N N 123.649 0.01 1 271 . 26 ARG H H 8.839 0.01 1 272 . 26 ARG CA C 58.063 0.01 1 273 . 26 ARG HA H 4.336 0.01 1 274 . 26 ARG CB C 29.957 0.01 1 275 . 26 ARG HB3 H 1.984 0.01 1 276 . 26 ARG HB2 H 1.984 0.01 1 277 . 26 ARG CG C 27.177 0.01 1 278 . 26 ARG HG3 H 1.773 0.01 1 279 . 26 ARG HG2 H 1.773 0.01 1 280 . 26 ARG CD C 43.373 0.01 1 281 . 26 ARG HD3 H 3.257 0.01 2 282 . 26 ARG HD2 H 3.372 0.01 2 283 . 26 ARG C C 178.197 0.01 1 284 . 27 ILE N N 118.900 0.01 1 285 . 27 ILE H H 7.840 0.01 1 286 . 27 ILE CA C 63.682 0.01 1 287 . 27 ILE HA H 3.846 0.01 1 288 . 27 ILE CB C 37.009 0.01 1 289 . 27 ILE HB H 2.030 0.01 1 290 . 27 ILE CG1 C 29.395 0.01 1 291 . 27 ILE HG13 H 1.369 0.01 2 292 . 27 ILE HG12 H 1.603 0.01 2 293 . 27 ILE CD1 C 12.841 0.01 1 294 . 27 ILE HD1 H 0.941 0.01 1 295 . 27 ILE CG2 C 19.134 0.01 1 296 . 27 ILE HG2 H 0.941 0.01 1 297 . 27 ILE C C 177.611 0.01 1 298 . 28 GLU N N 119.969 0.01 1 299 . 28 GLU H H 7.917 0.01 1 300 . 28 GLU CA C 59.626 0.01 1 301 . 28 GLU HA H 4.072 0.01 1 302 . 28 GLU CB C 29.122 0.01 1 303 . 28 GLU HB3 H 2.181 0.01 1 304 . 28 GLU HB2 H 2.181 0.01 1 305 . 28 GLU CG C 36.290 0.01 1 306 . 28 GLU HG3 H 2.376 0.01 2 307 . 28 GLU HG2 H 2.480 0.01 2 308 . 28 GLU C C 179.487 0.01 1 309 . 29 GLU N N 118.463 0.01 1 310 . 29 GLU H H 7.822 0.01 1 311 . 29 GLU CA C 59.320 0.01 1 312 . 29 GLU HA H 4.153 0.01 1 313 . 29 GLU CB C 29.509 0.01 1 314 . 29 GLU HB3 H 2.191 0.01 2 315 . 29 GLU HB2 H 2.246 0.01 2 316 . 29 GLU CG C 36.289 0.01 1 317 . 29 GLU HG3 H 2.348 0.01 2 318 . 29 GLU HG2 H 2.460 0.01 2 319 . 29 GLU C C 179.286 0.01 1 320 . 30 LEU N N 121.404 0.01 1 321 . 30 LEU H H 7.840 0.01 1 322 . 30 LEU CA C 58.223 0.01 1 323 . 30 LEU HA H 4.178 0.01 1 324 . 30 LEU CB C 41.722 0.01 1 325 . 30 LEU HB3 H 1.586 0.01 2 326 . 30 LEU HB2 H 2.016 0.01 2 327 . 30 LEU CG C 27.247 0.01 1 328 . 30 LEU HG H 1.884 0.01 1 329 . 30 LEU CD1 C 26.054 0.01 1 330 . 30 LEU HD1 H 0.923 0.01 1 331 . 30 LEU CD2 C 23.821 0.01 1 332 . 30 LEU HD2 H 0.882 0.01 1 333 . 30 LEU C C 179.006 0.01 1 334 . 31 LYS N N 119.119 0.01 1 335 . 31 LYS H H 8.565 0.01 1 336 . 31 LYS CA C 60.906 0.01 1 337 . 31 LYS HA H 4.004 0.01 1 338 . 31 LYS CB C 32.324 0.01 1 339 . 31 LYS HB3 H 1.996 0.01 2 340 . 31 LYS HB2 H 2.086 0.01 2 341 . 31 LYS CG C 26.393 0.01 1 342 . 31 LYS HG3 H 1.403 0.01 2 343 . 31 LYS HG2 H 1.734 0.01 2 344 . 31 LYS CD C 29.827 0.01 1 345 . 31 LYS HD3 H 1.741 0.01 2 346 . 31 LYS HD2 H 1.769 0.01 2 347 . 31 LYS CE C 42.129 0.01 1 348 . 31 LYS HE3 H 2.962 0.01 2 349 . 31 LYS HE2 H 3.053 0.01 2 350 . 31 LYS C C 179.310 0.01 1 351 . 32 LYS N N 119.496 0.01 1 352 . 32 LYS H H 7.897 0.01 1 353 . 32 LYS CA C 59.589 0.01 1 354 . 32 LYS HA H 4.209 0.01 1 355 . 32 LYS CB C 32.354 0.01 1 356 . 32 LYS HB3 H 2.038 0.01 1 357 . 32 LYS HB2 H 2.038 0.01 1 358 . 32 LYS CG C 25.239 0.01 1 359 . 32 LYS HG3 H 1.553 0.01 2 360 . 32 LYS HG2 H 1.710 0.01 2 361 . 32 LYS CD C 29.285 0.01 1 362 . 32 LYS HD3 H 1.784 0.01 1 363 . 32 LYS HD2 H 1.784 0.01 1 364 . 32 LYS CE C 42.191 0.01 1 365 . 32 LYS HE3 H 3.053 0.01 1 366 . 32 LYS HE2 H 3.053 0.01 1 367 . 32 LYS C C 179.443 0.01 1 368 . 33 LYS N N 120.434 0.01 1 369 . 33 LYS H H 8.063 0.01 1 370 . 33 LYS CA C 58.960 0.01 1 371 . 33 LYS HA H 4.232 0.01 1 372 . 33 LYS CB C 31.994 0.01 1 373 . 33 LYS HB3 H 2.095 0.01 2 374 . 33 LYS HB2 H 2.157 0.01 2 375 . 33 LYS CG C 25.292 0.01 1 376 . 33 LYS HG3 H 1.664 0.01 2 377 . 33 LYS HG2 H 1.720 0.01 2 378 . 33 LYS CD C 28.873 0.01 1 379 . 33 LYS HD3 H 1.818 0.01 1 380 . 33 LYS HD2 H 1.818 0.01 1 381 . 33 LYS CE C 42.159 0.01 1 382 . 33 LYS HE3 H 2.999 0.01 2 383 . 33 LYS HE2 H 3.045 0.01 2 384 . 33 LYS C C 179.423 0.01 1 385 . 34 TRP N N 121.241 0.01 1 386 . 34 TRP H H 8.810 0.01 1 387 . 34 TRP CA C 60.403 0.01 1 388 . 34 TRP HA H 4.540 0.01 1 389 . 34 TRP CB C 29.747 0.01 1 390 . 34 TRP HB3 H 3.307 0.01 2 391 . 34 TRP HB2 H 3.704 0.01 2 392 . 34 TRP CD1 C 126.426 0.01 4 393 . 34 TRP HD1 H 7.212 0.01 1 394 . 34 TRP NE1 N 128.738 0.01 1 395 . 34 TRP HE1 H 10.494 0.01 1 396 . 34 TRP CZ2 C 114.215 0.01 4 397 . 34 TRP HZ2 H 7.529 0.01 4 398 . 34 TRP CH2 C 124.466 0.01 1 399 . 34 TRP HH2 H 7.155 0.01 1 400 . 34 TRP CZ3 C 121.552 0.01 4 401 . 34 TRP HZ3 H 7.598 0.01 4 402 . 34 TRP CE3 C 120.822 0.01 4 403 . 34 TRP HE3 H 6.965 0.01 4 404 . 34 TRP C C 176.638 0.01 1 405 . 35 GLU N N 117.745 0.01 1 406 . 35 GLU H H 8.261 0.01 1 407 . 35 GLU CA C 59.589 0.01 1 408 . 35 GLU HA H 3.575 0.01 1 409 . 35 GLU CB C 29.283 0.01 1 410 . 35 GLU HB3 H 2.163 0.01 2 411 . 35 GLU HB2 H 2.274 0.01 2 412 . 35 GLU CG C 36.243 0.01 1 413 . 35 GLU HG3 H 2.515 0.01 2 414 . 35 GLU HG2 H 2.571 0.01 2 415 . 35 GLU C C 179.772 0.01 1 416 . 36 GLU N N 118.881 0.01 1 417 . 36 GLU H H 7.891 0.01 1 418 . 36 GLU CA C 59.158 0.01 1 419 . 36 GLU HA H 4.036 0.01 1 420 . 36 GLU CB C 29.67 0.01 1 421 . 36 GLU HB3 H 2.173 0.01 2 422 . 36 GLU HB2 H 2.245 0.01 2 423 . 36 GLU CG C 36.357 0.01 1 424 . 36 GLU HG3 H 2.249 0.01 2 425 . 36 GLU HG2 H 2.506 0.01 2 426 . 36 GLU C C 179.663 0.01 1 427 . 37 LEU N N 122.254 0.01 1 428 . 37 LEU H H 8.235 0.01 1 429 . 37 LEU CA C 57.789 0.01 1 430 . 37 LEU HA H 4.066 0.01 1 431 . 37 LEU CB C 41.595 0.01 1 432 . 37 LEU HB3 H 1.617 0.01 2 433 . 37 LEU HB2 H 1.851 0.01 2 434 . 37 LEU CG C 27.105 0.01 1 435 . 37 LEU HG H 1.788 0.01 1 436 . 37 LEU CD1 C 24.928 0.01 1 437 . 37 LEU HD1 H 1.014 0.01 1 438 . 37 LEU CD2 C 25.088 0.01 1 439 . 37 LEU HD2 H 1.008 0.01 1 440 . 37 LEU C C 178.333 0.01 1 441 . 38 LYS N N 119.108 0.01 1 442 . 38 LYS H H 8.279 0.01 1 443 . 38 LYS CA C 60.374 0.01 1 444 . 38 LYS HA H 3.472 0.01 1 445 . 38 LYS CB C 31.462 0.01 1 446 . 38 LYS HB3 H 1.048 0.01 2 447 . 38 LYS HB2 H 1.368 0.01 2 448 . 38 LYS CG C 24.864 0.01 1 449 . 38 LYS HG3 H 0.695 0.01 2 450 . 38 LYS HG2 H 0.889 0.01 2 451 . 38 LYS CD C 29.389 0.01 1 452 . 38 LYS HD3 H 1.369 0.01 2 453 . 38 LYS HD2 H 1.400 0.01 2 454 . 38 LYS CE C 41.760 0.01 1 455 . 38 LYS HE3 H 2.414 0.01 2 456 . 38 LYS HE2 H 2.784 0.01 2 457 . 38 LYS C C 179.040 0.01 1 458 . 39 LYS N N 118.053 0.01 1 459 . 39 LYS H H 7.270 0.01 1 460 . 39 LYS CA C 59.071 0.01 1 461 . 39 LYS HA H 4.066 0.01 1 462 . 39 LYS CB C 32.105 0.01 1 463 . 39 LYS HB3 H 1.884 0.01 2 464 . 39 LYS HB2 H 1.938 0.01 2 465 . 39 LYS CG C 24.805 0.01 1 466 . 39 LYS HG3 H 1.441 0.01 2 467 . 39 LYS HG2 H 1.557 0.01 2 468 . 39 LYS CD C 29.097 0.01 1 469 . 39 LYS HD3 H 1.719 0.01 1 470 . 39 LYS HD2 H 1.719 0.01 1 471 . 39 LYS CE C 41.707 0.01 1 472 . 39 LYS HE3 H 3.007 0.01 1 473 . 39 LYS HE2 H 3.007 0.01 1 474 . 39 LYS C C 178.642 0.01 1 475 . 40 LYS N N 118.963 0.01 1 476 . 40 LYS H H 7.765 0.01 1 477 . 40 LYS CA C 59.181 0.01 1 478 . 40 LYS HA H 4.083 0.01 1 479 . 40 LYS CB C 32.466 0.01 1 480 . 40 LYS HB3 H 1.878 0.01 2 481 . 40 LYS HB2 H 2.080 0.01 2 482 . 40 LYS CG C 25.519 0.01 1 483 . 40 LYS HG3 H 1.514 0.01 2 484 . 40 LYS HG2 H 1.667 0.01 2 485 . 40 LYS CD C 29.344 0.01 1 486 . 40 LYS HD3 H 1.673 0.01 2 487 . 40 LYS HD2 H 1.733 0.01 2 488 . 40 LYS CE C 42.06 0.01 1 489 . 40 LYS HE3 H 2.961 0.01 1 490 . 40 LYS HE2 H 2.961 0.01 1 491 . 40 LYS C C 179.797 0.01 1 492 . 41 ILE N N 118.991 0.01 1 493 . 41 ILE H H 8.286 0.01 1 494 . 41 ILE CA C 65.237 0.01 1 495 . 41 ILE HA H 3.641 0.01 1 496 . 41 ILE CB C 38.025 0.01 1 497 . 41 ILE HB H 1.934 0.01 1 498 . 41 ILE CG1 C 30.535 0.01 1 499 . 41 ILE HG13 H 0.938 0.01 1 500 . 41 ILE HG12 H 1.807 0.01 1 501 . 41 ILE CD1 C 14.317 0.01 1 502 . 41 ILE HD1 H 0.763 0.01 1 503 . 41 ILE CG2 C 17.652 0.01 1 504 . 41 ILE HG2 H 0.921 0.01 1 505 . 41 ILE C C 178.413 0.01 1 506 . 42 GLU N N 120.027 0.01 1 507 . 42 GLU H H 7.868 0.01 1 508 . 42 GLU CA C 59.001 0.01 1 509 . 42 GLU HA H 4.097 0.01 1 510 . 42 GLU CB C 29.449 0.01 1 511 . 42 GLU HB3 H 2.180 0.01 2 512 . 42 GLU HB2 H 2.245 0.01 2 513 . 42 GLU CG C 36.325 0.01 1 514 . 42 GLU HG3 H 2.349 0.01 2 515 . 42 GLU HG2 H 2.507 0.01 2 516 . 42 GLU C C 178.703 0.01 1 517 . 43 GLU N N 117.198 0.01 1 518 . 43 GLU H H 7.722 0.01 1 519 . 43 GLU CA C 56.994 0.01 1 520 . 43 GLU HA H 4.313 0.01 1 521 . 43 GLU CB C 29.985 0.01 1 522 . 43 GLU HB3 H 2.089 0.01 2 523 . 43 GLU HB2 H 2.236 0.01 2 524 . 43 GLU CG C 36.321 0.01 1 525 . 43 GLU HG3 H 2.331 0.01 2 526 . 43 GLU HG2 H 2.525 0.01 2 527 . 43 GLU C C 177.641 0.01 1 528 . 44 LEU N N 120.865 0.01 1 529 . 44 LEU H H 7.640 0.01 1 530 . 44 LEU CA C 56.697 0.01 1 531 . 44 LEU HA H 4.260 0.01 1 532 . 44 LEU CB C 42.701 0.01 1 533 . 44 LEU HB3 H 1.624 0.01 2 534 . 44 LEU HB2 H 1.990 0.01 2 535 . 44 LEU CG C 26.472 0.01 1 536 . 44 LEU HG H 2.071 0.01 1 537 . 44 LEU CD1 C 26.105 0.01 1 538 . 44 LEU HD1 H 0.964 0.01 1 539 . 44 LEU CD2 C 23.852 0.01 1 540 . 44 LEU HD2 H 0.886 0.01 1 541 . 44 LEU C C 178.752 0.01 1 542 . 45 GLY N N 108.518 0.01 1 543 . 45 GLY H H 8.279 0.01 1 544 . 45 GLY CA C 46.246 0.01 1 545 . 45 GLY HA3 H 3.985 0.01 2 546 . 45 GLY HA2 H 4.065 0.01 2 547 . 45 GLY C C 174.983 0.01 1 548 . 46 GLY N N 108.182 0.01 1 549 . 46 GLY H H 8.229 0.01 1 550 . 46 GLY CA C 45.369 0.01 1 551 . 46 GLY HA3 H 3.980 0.01 2 552 . 46 GLY HA2 H 4.205 0.01 2 553 . 46 GLY C C 174.837 0.01 1 554 . 47 GLY N N 108.61 0.01 1 555 . 47 GLY H H 8.139 0.01 1 556 . 47 GLY CA C 45.291 0.01 1 557 . 47 GLY HA3 H 4.074 0.01 2 558 . 47 GLY HA2 H 4.195 0.01 2 559 . 47 GLY C C 174.731 0.01 1 560 . 48 GLY N N 108.368 0.01 1 561 . 48 GLY H H 8.368 0.01 1 562 . 48 GLY CA C 45.398 0.01 1 563 . 48 GLY HA3 H 4.075 0.01 2 564 . 48 GLY HA2 H 4.201 0.01 2 565 . 48 GLY C C 174.558 0.01 1 566 . 49 GLU N N 121.093 0.01 1 567 . 49 GLU H H 8.522 0.01 1 568 . 49 GLU CA C 56.572 0.01 1 569 . 49 GLU HA H 4.491 0.01 1 570 . 49 GLU CB C 29.707 0.01 1 571 . 49 GLU HB3 H 2.068 0.01 2 572 . 49 GLU HB2 H 2.206 0.01 2 573 . 49 GLU CG C 36.554 0.01 1 574 . 49 GLU HG3 H 2.350 0.01 2 575 . 49 GLU HG2 H 2.405 0.01 2 576 . 49 GLU C C 177.214 0.01 1 577 . 50 VAL N N 121.951 0.01 1 578 . 50 VAL H H 8.122 0.01 1 579 . 50 VAL CA C 65.099 0.01 1 580 . 50 VAL HA H 3.843 0.01 1 581 . 50 VAL CB C 32.257 0.01 1 582 . 50 VAL HB H 2.200 0.01 1 583 . 50 VAL CG2 C 22.165 0.01 1 584 . 50 VAL HG2 H 1.049 0.01 1 585 . 50 VAL CG1 C 21.123 0.01 1 586 . 50 VAL HG1 H 0.983 0.01 1 587 . 50 VAL C C 176.847 0.01 1 588 . 51 LYS N N 120.591 0.01 1 589 . 51 LYS H H 8.308 0.01 1 590 . 51 LYS CA C 59.444 0.01 1 591 . 51 LYS HA H 4.250 0.01 1 592 . 51 LYS CB C 32.263 0.01 1 593 . 51 LYS HB3 H 1.931 0.01 1 594 . 51 LYS HB2 H 1.931 0.01 1 595 . 51 LYS CG C 24.918 0.01 1 596 . 51 LYS HG3 H 1.520 0.01 2 597 . 51 LYS HG2 H 1.587 0.01 2 598 . 51 LYS CD C 29.107 0.01 1 599 . 51 LYS HD3 H 1.765 0.01 1 600 . 51 LYS HD2 H 1.765 0.01 1 601 . 51 LYS CE C 42.191 0.01 1 602 . 51 LYS HE3 H 3.062 0.01 1 603 . 51 LYS HE2 H 3.062 0.01 1 604 . 51 LYS C C 178.456 0.01 1 605 . 52 LYS N N 117.564 0.01 1 606 . 52 LYS H H 7.669 0.01 1 607 . 52 LYS CA C 58.968 0.01 1 608 . 52 LYS HA H 4.232 0.01 1 609 . 52 LYS CB C 32.216 0.01 1 610 . 52 LYS HB3 H 1.934 0.01 2 611 . 52 LYS HB2 H 1.987 0.01 2 612 . 52 LYS CG C 25.029 0.01 1 613 . 52 LYS HG3 H 1.519 0.01 2 614 . 52 LYS HG2 H 1.596 0.01 2 615 . 52 LYS CD C 29.025 0.01 1 616 . 52 LYS HD3 H 1.771 0.01 1 617 . 52 LYS HD2 H 1.771 0.01 1 618 . 52 LYS CE C 42.191 0.01 1 619 . 52 LYS HE3 H 3.059 0.01 1 620 . 52 LYS HE2 H 3.059 0.01 1 621 . 52 LYS C C 179.343 0.01 1 622 . 53 VAL N N 118.619 0.01 1 623 . 53 VAL H H 7.684 0.01 1 624 . 53 VAL CA C 66.005 0.01 1 625 . 53 VAL HA H 3.880 0.01 1 626 . 53 VAL CB C 31.486 0.01 1 627 . 53 VAL HB H 2.182 0.01 1 628 . 53 VAL CG2 C 23.357 0.01 1 629 . 53 VAL HG2 H 1.062 0.01 1 630 . 53 VAL CG1 C 22.791 0.01 1 631 . 53 VAL HG1 H 0.973 0.01 1 632 . 53 VAL C C 177.97 0.01 1 633 . 54 GLU N N 120.419 0.01 1 634 . 54 GLU H H 8.643 0.01 1 635 . 54 GLU CA C 60.418 0.01 1 636 . 54 GLU HA H 3.881 0.01 1 637 . 54 GLU CB C 29.877 0.01 1 638 . 54 GLU HB3 H 2.138 0.01 2 639 . 54 GLU HB2 H 2.400 0.01 2 640 . 54 GLU CG C 37.293 0.01 1 641 . 54 GLU HG3 H 2.257 0.01 2 642 . 54 GLU HG2 H 2.498 0.01 2 643 . 54 GLU C C 179.609 0.01 1 644 . 55 GLU N N 118.598 0.01 1 645 . 55 GLU H H 7.995 0.01 1 646 . 55 GLU CA C 59.392 0.01 1 647 . 55 GLU HA H 4.141 0.01 1 648 . 55 GLU CB C 29.475 0.01 1 649 . 55 GLU HB3 H 2.200 0.01 2 650 . 55 GLU HB2 H 2.308 0.01 2 651 . 55 GLU CG C 36.340 0.01 1 652 . 55 GLU HG3 H 2.404 0.01 2 653 . 55 GLU HG2 H 2.544 0.01 2 654 . 55 GLU C C 179.252 0.01 1 655 . 56 GLU N N 120.328 0.01 1 656 . 56 GLU H H 7.943 0.01 1 657 . 56 GLU CA C 59.709 0.01 1 658 . 56 GLU HA H 4.165 0.01 1 659 . 56 GLU CB C 30.130 0.01 1 660 . 56 GLU HB3 H 2.246 0.01 2 661 . 56 GLU HB2 H 2.324 0.01 2 662 . 56 GLU CG C 36.758 0.01 1 663 . 56 GLU HG3 H 2.404 0.01 2 664 . 56 GLU HG2 H 2.562 0.01 2 665 . 56 GLU C C 179.863 0.01 1 666 . 57 VAL N N 121.313 0.01 1 667 . 57 VAL H H 8.665 0.01 1 668 . 57 VAL CA C 67.045 0.01 1 669 . 57 VAL HA H 3.657 0.01 1 670 . 57 VAL CB C 31.667 0.01 1 671 . 57 VAL HB H 2.321 0.01 1 672 . 57 VAL CG2 C 24.699 0.01 1 673 . 57 VAL HG2 H 1.157 0.01 1 674 . 57 VAL CG1 C 21.809 0.01 1 675 . 57 VAL HG1 H 0.986 0.01 1 676 . 57 VAL C C 177.103 0.01 1 677 . 58 LYS N N 120.058 0.01 1 678 . 58 LYS H H 7.913 0.01 1 679 . 58 LYS CA C 59.627 0.01 1 680 . 58 LYS HA H 4.260 0.01 1 681 . 58 LYS CB C 32.315 0.01 1 682 . 58 LYS HB3 H 2.031 0.01 1 683 . 58 LYS HB2 H 2.031 0.01 1 684 . 58 LYS CG C 25.130 0.01 1 685 . 58 LYS HG3 H 1.519 0.01 2 686 . 58 LYS HG2 H 1.679 0.01 2 687 . 58 LYS CD C 29.259 0.01 1 688 . 58 LYS HD3 H 1.775 0.01 1 689 . 58 LYS HD2 H 1.775 0.01 1 690 . 58 LYS CE C 41.707 0.01 1 691 . 58 LYS HE3 H 3.013 0.01 1 692 . 58 LYS HE2 H 3.013 0.01 1 693 . 58 LYS C C 179.221 0.01 1 694 . 59 LYS N N 118.343 0.01 1 695 . 59 LYS H H 7.943 0.01 1 696 . 59 LYS CA C 59.533 0.01 1 697 . 59 LYS HA H 4.140 0.01 1 698 . 59 LYS CB C 32.467 0.01 1 699 . 59 LYS HB3 H 2.011 0.01 1 700 . 59 LYS HB2 H 2.011 0.01 1 701 . 59 LYS CG C 25.466 0.01 1 702 . 59 LYS HG3 H 1.556 0.01 2 703 . 59 LYS HG2 H 1.710 0.01 2 704 . 59 LYS CD C 29.405 0.01 1 705 . 59 LYS HD3 H 1.782 0.01 1 706 . 59 LYS HD2 H 1.782 0.01 1 707 . 59 LYS CE C 42.159 0.01 1 708 . 59 LYS HE3 H 3.034 0.01 1 709 . 59 LYS HE2 H 3.034 0.01 1 710 . 59 LYS C C 179.404 0.01 1 711 . 60 LEU N N 121.476 0.01 1 712 . 60 LEU H H 7.944 0.01 1 713 . 60 LEU CA C 58.177 0.01 1 714 . 60 LEU HA H 4.287 0.01 1 715 . 60 LEU CB C 41.604 0.01 1 716 . 60 LEU HB3 H 1.809 0.01 2 717 . 60 LEU HB2 H 1.945 0.01 2 718 . 60 LEU CG C 27.677 0.01 1 719 . 60 LEU HG H 1.813 0.01 1 720 . 60 LEU CD1 C 25.130 0.01 1 721 . 60 LEU HD1 H 1.117 0.01 1 722 . 60 LEU CD2 C 26.381 0.01 1 723 . 60 LEU HD2 H 1.060 0.01 1 724 . 60 LEU C C 178.747 0.01 1 725 . 61 GLU N N 118.968 0.01 1 726 . 61 GLU H H 8.708 0.01 1 727 . 61 GLU CA C 60.365 0.01 1 728 . 61 GLU HA H 3.796 0.01 1 729 . 61 GLU CB C 29.958 0.01 1 730 . 61 GLU HB3 H 2.315 0.01 1 731 . 61 GLU HB2 H 2.315 0.01 1 732 . 61 GLU CG C 37.278 0.01 1 733 . 61 GLU HG3 H 2.182 0.01 2 734 . 61 GLU HG2 H 2.426 0.01 2 735 . 61 GLU C C 179.084 0.01 1 736 . 62 GLU N N 117.525 0.01 1 737 . 62 GLU H H 8.024 0.01 1 738 . 62 GLU CA C 59.180 0.01 1 739 . 62 GLU HA H 4.042 0.01 1 740 . 62 GLU CB C 29.513 0.01 1 741 . 62 GLU HB3 H 2.181 0.01 2 742 . 62 GLU HB2 H 2.267 0.01 2 743 . 62 GLU CG C 36.401 0.01 1 744 . 62 GLU HG3 H 2.402 0.01 2 745 . 62 GLU HG2 H 2.506 0.01 2 746 . 62 GLU C C 178.945 0.01 1 747 . 63 GLU N N 119.250 0.01 1 748 . 63 GLU H H 7.980 0.01 1 749 . 63 GLU CA C 59.438 0.01 1 750 . 63 GLU HA H 4.091 0.01 1 751 . 63 GLU CB C 29.757 0.01 1 752 . 63 GLU HB3 H 2.160 0.01 2 753 . 63 GLU HB2 H 2.298 0.01 2 754 . 63 GLU CG C 36.316 0.01 1 755 . 63 GLU HG3 H 2.374 0.01 2 756 . 63 GLU HG2 H 2.491 0.01 2 757 . 63 GLU C C 179.926 0.01 1 758 . 64 ILE N N 118.345 0.01 1 759 . 64 ILE H H 8.317 0.01 1 760 . 64 ILE CA C 64.649 0.01 1 761 . 64 ILE HA H 3.732 0.01 1 762 . 64 ILE CB C 38.095 0.01 1 763 . 64 ILE HB H 1.959 0.01 1 764 . 64 ILE CG1 C 29.948 0.01 1 765 . 64 ILE HG13 H 1.078 0.01 1 766 . 64 ILE HG12 H 1.786 0.01 1 767 . 64 ILE CD1 C 14.441 0.01 1 768 . 64 ILE HD1 H 0.700 0.01 1 769 . 64 ILE CG2 C 17.633 0.01 1 770 . 64 ILE HG2 H 0.890 0.01 1 771 . 64 ILE C C 177.926 0.01 1 772 . 65 LYS N N 118.665 0.01 1 773 . 65 LYS H H 7.674 0.01 1 774 . 65 LYS CA C 58.616 0.01 1 775 . 65 LYS HA H 4.136 0.01 1 776 . 65 LYS CB C 32.727 0.01 1 777 . 65 LYS HB3 H 1.977 0.01 2 778 . 65 LYS HB2 H 2.007 0.01 2 779 . 65 LYS CG C 25.399 0.01 1 780 . 65 LYS HG3 H 1.555 0.01 2 781 . 65 LYS HG2 H 1.698 0.01 2 782 . 65 LYS CD C 29.587 0.01 1 783 . 65 LYS HD3 H 1.745 0.01 1 784 . 65 LYS HD2 H 1.745 0.01 1 785 . 65 LYS CE C 42.205 0.01 1 786 . 65 LYS HE3 H 3.021 0.01 1 787 . 65 LYS HE2 H 3.021 0.01 1 788 . 65 LYS C C 177.296 0.01 1 789 . 66 LYS N N 116.964 0.01 1 790 . 66 LYS H H 7.316 0.01 1 791 . 66 LYS CA C 56.484 0.01 1 792 . 66 LYS HA H 4.389 0.01 1 793 . 66 LYS CB C 33.186 0.01 1 794 . 66 LYS HB3 H 1.858 0.01 2 795 . 66 LYS HB2 H 2.090 0.01 2 796 . 66 LYS CG C 25.275 0.01 1 797 . 66 LYS HG3 H 1.523 0.01 2 798 . 66 LYS HG2 H 1.671 0.01 2 799 . 66 LYS CD C 29.476 0.01 1 800 . 66 LYS HD3 H 1.750 0.01 1 801 . 66 LYS HD2 H 1.750 0.01 1 802 . 66 LYS CE C 42.404 0.01 1 803 . 66 LYS HE3 H 3.030 0.01 1 804 . 66 LYS HE2 H 3.030 0.01 1 805 . 66 LYS C C 176.084 0.01 1 806 . 67 LEU N N 126.369 0.01 1 807 . 67 LEU H H 7.250 0.01 1 808 . 67 LEU CA C 57.164 0.01 1 809 . 67 LEU HA H 4.149 0.01 1 810 . 67 LEU CB C 43.233 0.01 1 811 . 67 LEU HB3 H 1.620 0.01 2 812 . 67 LEU HB2 H 1.812 0.01 2 813 . 67 LEU CG C 26.849 0.01 1 814 . 67 LEU HG H 1.903 0.01 1 815 . 67 LEU CD1 C 26.868 0.01 1 816 . 67 LEU HD1 H 0.959 0.01 1 817 . 67 LEU CD2 C 22.984 0.01 1 818 . 67 LEU HD2 H 0.896 0.01 1 819 . 67 LEU C C 170.285 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 403 '402,401,400,397,396,392' stop_ save_