data_5845 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for S. aureus protein MW2441 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Montelione Gaetano T. . 3 Kennedy Michael A. . stop_ _BMRB_accession_number 5845 _BMRB_flat_file_name bmr5845.str _Entry_type new _Submission_date 2003-06-25 _Accession_date 2003-06-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 550 '15N chemical shifts' 110 '13C chemical shifts' 417 'coupling constants' 65 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of S. aureus protein MW2441 ; _Citation_status published _Citation_type BMRB_only _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Montelione Gaetano T. . 3 Kennedy Michael A. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "MW2441" "SA2309" "GCN5-related N-acetyltransferase" stop_ save_ ################################## # Molecular system description # ################################## save_system_MW2441 _Saveframe_category molecular_system _Mol_system_name "MW2441 protein" _Abbreviation_common MW2441 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MW2441 $MW2441 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function "putative GCN5-related N-acetyltransferase" stop_ save_ ######################## # Monomeric polymers # ######################## save_MW2441 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MW2441 _Name_variant . _Abbreviation_common MW2441 _Molecular_mass 11613 _Mol_thiol_state 'not reported' _Details ; the protein contains a C-term 6X His tag The system studied was found to contain three mutations relative to the published sequence: (the first letter is the residue in the published sequence; the second is that found in the experimentally determined structure) H21N L57V H68N ; ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MSNLEIKQGENKFYIGDDEN NALAEITYRFVDNNEINIDH TGVSDELGGQGVGKKLLKAV VEHARENNLKIIASCSFAKH MLEKEDSYQDVYLGLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASN 4 LEU 5 GLU 6 ILE 7 LYS 8 GLN 9 GLY 10 GLU 11 ASN 12 LYS 13 PHE 14 TYR 15 ILE 16 GLY 17 ASP 18 ASP 19 GLU 20 ASN 21 ASN 22 ALA 23 LEU 24 ALA 25 GLU 26 ILE 27 THR 28 TYR 29 ARG 30 PHE 31 VAL 32 ASP 33 ASN 34 ASN 35 GLU 36 ILE 37 ASN 38 ILE 39 ASP 40 HIS 41 THR 42 GLY 43 VAL 44 SER 45 ASP 46 GLU 47 LEU 48 GLY 49 GLY 50 GLN 51 GLY 52 VAL 53 GLY 54 LYS 55 LYS 56 LEU 57 LEU 58 LYS 59 ALA 60 VAL 61 VAL 62 GLU 63 HIS 64 ALA 65 ARG 66 GLU 67 ASN 68 ASN 69 LEU 70 LYS 71 ILE 72 ILE 73 ALA 74 SER 75 CYS 76 SER 77 PHE 78 ALA 79 LYS 80 HIS 81 MET 82 LEU 83 GLU 84 LYS 85 GLU 86 ASP 87 SER 88 TYR 89 GLN 90 ASP 91 VAL 92 TYR 93 LEU 94 GLY 95 LEU 96 GLU 97 HIS 98 HIS 99 HIS 100 HIS 101 HIS 102 HIS stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $MW2441 "S. aureus" 1280 Eubacteria Fungi Staphylococcus aureus MW2441 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MW2441 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pET21 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 $MW2441 1 mM "[U-13C; U-15N]" MES 20 mM . NaCl 100 mM . DTT 5 mM . CaCl2 5 mM . NaN3 0.02 "w/v %" . D2O 5 "v/v %" . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MW2441 0.4 mM "[U-5% C13; U-99% N15]" MES 20 mM . NaCl 100 mM . DTT 10 mM . CaCl2 5 mM . NaN3 0.02 "w/v %" . D2O 5 "v/v %" . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MW2441 1 mM "[U-13C; U-15N]" MES 20 mM . NaCl 100 mM . DTT 10 mM . CaCl2 5 mM . NaN3 0.02 "w/v %" . D2O 99 "v/v %" . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 97 loop_ _Task "data processing" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N-HSQC 13C-HSQC HNCACB CBCA(CO)NH HNCO HCCH-TOCSY HCCH-COSY HCC-TOCSY-NNH CCC-TOCSY-NNH HBCBCGCDHD-Aro HBCBCGCDCEHE-Aro ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 293 1 K 'ionic strength' 0.12 0.02 mM 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 internal direct . . . 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 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MW2441 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET C C 177.5 0.2 1 2 2 SER H H 8.34 0.02 1 3 2 SER HA H 4.07 0.02 1 4 2 SER HB2 H 3.88 0.02 2 5 2 SER HB3 H 3.90 0.02 2 6 2 SER CA C 58.0 0.2 1 7 2 SER CB C 63.9 0.2 1 8 2 SER N N 116.3 0.2 1 9 3 ASN H H 8.60 0.02 1 10 3 ASN HA H 4.76 0.02 1 11 3 ASN HB2 H 2.78 0.02 2 12 3 ASN HB3 H 2.85 0.02 2 13 3 ASN HD21 H 7.01 0.02 2 14 3 ASN HD22 H 7.65 0.02 2 15 3 ASN C C 174.9 0.2 1 16 3 ASN CA C 53.4 0.2 1 17 3 ASN CB C 38.5 0.2 1 18 3 ASN CG C 176.8 0.2 1 19 3 ASN N N 121.1 0.2 1 20 3 ASN ND2 N 112.9 0.2 1 21 4 LEU H H 8.46 0.02 1 22 4 LEU HA H 4.35 0.02 1 23 4 LEU HB2 H 1.48 0.02 2 24 4 LEU HB3 H 1.59 0.02 2 25 4 LEU HG H 1.55 0.02 1 26 4 LEU HD1 H 0.87 0.02 1 27 4 LEU HD2 H 0.77 0.02 1 28 4 LEU C C 175.7 0.2 1 29 4 LEU CA C 54.2 0.2 1 30 4 LEU CB C 41.6 0.2 1 31 4 LEU CG C 26.7 0.2 1 32 4 LEU CD1 C 25.8 0.2 1 33 4 LEU CD2 C 23.4 0.2 1 34 4 LEU N N 122.9 0.2 1 35 5 GLU H H 7.97 0.02 1 36 5 GLU HA H 4.12 0.02 1 37 5 GLU HB2 H 1.88 0.02 2 38 5 GLU HB3 H 1.89 0.02 2 39 5 GLU HG2 H 2.06 0.02 2 40 5 GLU HG3 H 2.21 0.02 2 41 5 GLU C C 175.3 0.2 1 42 5 GLU CA C 56.2 0.2 1 43 5 GLU CB C 30.4 0.2 1 44 5 GLU CG C 36.0 0.2 1 45 5 GLU N N 121.4 0.2 1 46 6 ILE H H 8.37 0.02 1 47 6 ILE HA H 4.00 0.02 1 48 6 ILE HB H 1.68 0.02 1 49 6 ILE HG12 H 0.81 0.02 2 50 6 ILE HG13 H 1.61 0.02 2 51 6 ILE HG2 H 0.84 0.02 1 52 6 ILE HD1 H 0.70 0.02 1 53 6 ILE C C 175.9 0.2 1 54 6 ILE CA C 61.5 0.2 1 55 6 ILE CB C 37.6 0.2 1 56 6 ILE CG1 C 28.6 0.2 1 57 6 ILE CG2 C 18.7 0.2 1 58 6 ILE CD1 C 13.5 0.2 1 59 6 ILE N N 124.5 0.2 1 60 7 LYS H H 9.16 0.02 1 61 7 LYS HA H 4.43 0.02 1 62 7 LYS HB2 H 0.30 0.02 2 63 7 LYS HB3 H 1.31 0.02 2 64 7 LYS HG2 H 1.13 0.02 2 65 7 LYS HG3 H 1.16 0.02 2 66 7 LYS HD2 H 1.53 0.02 2 67 7 LYS HD3 H 1.58 0.02 2 68 7 LYS HE2 H 2.92 0.02 2 69 7 LYS HE3 H 2.94 0.02 2 70 7 LYS C C 174.2 0.2 1 71 7 LYS CA C 54.7 0.2 1 72 7 LYS CB C 35.0 0.2 1 73 7 LYS CG C 25.0 0.2 1 74 7 LYS CD C 29.3 0.2 1 75 7 LYS CE C 42.6 0.2 1 76 7 LYS N N 129.9 0.2 1 77 8 GLN H H 8.60 0.02 1 78 8 GLN HA H 4.25 0.02 1 79 8 GLN HB2 H 1.77 0.02 2 80 8 GLN HB3 H 1.94 0.02 2 81 8 GLN HG2 H 1.69 0.02 2 82 8 GLN HG3 H 2.21 0.02 2 83 8 GLN HE21 H 6.53 0.02 2 84 8 GLN HE22 H 7.13 0.02 2 85 8 GLN C C 176.5 0.2 1 86 8 GLN CA C 55.4 0.2 1 87 8 GLN CB C 30.0 0.2 1 88 8 GLN CG C 33.8 0.2 1 89 8 GLN CD C 180.0 0.2 1 90 8 GLN N N 120.5 0.2 1 91 8 GLN NE2 N 110.2 0.2 1 92 9 GLY H H 8.28 0.02 1 93 9 GLY HA2 H 3.26 0.02 2 94 9 GLY HA3 H 4.71 0.02 2 95 9 GLY C C 172.4 0.2 1 96 9 GLY CA C 43.6 0.2 1 97 9 GLY N N 115.4 0.2 1 98 10 GLU H H 9.14 0.02 1 99 10 GLU HA H 4.13 0.02 1 100 10 GLU HB2 H 1.87 0.02 2 101 10 GLU HB3 H 1.91 0.02 2 102 10 GLU HG2 H 2.11 0.02 2 103 10 GLU HG3 H 2.16 0.02 2 104 10 GLU C C 174.8 0.2 1 105 10 GLU CA C 57.1 0.2 1 106 10 GLU CB C 28.5 0.2 1 107 10 GLU CG C 35.8 0.2 1 108 10 GLU N N 123.4 0.2 1 109 11 ASN H H 8.86 0.02 1 110 11 ASN HA H 3.57 0.02 1 111 11 ASN HB2 H 2.65 0.02 2 112 11 ASN HB3 H 3.10 0.02 2 113 11 ASN HD21 H 6.87 0.02 2 114 11 ASN HD22 H 7.51 0.02 2 115 11 ASN C C 171.8 0.2 1 116 11 ASN CA C 53.8 0.2 1 117 11 ASN CB C 36.8 0.2 1 118 11 ASN CG C 178.6 0.2 1 119 11 ASN N N 125.1 0.2 1 120 11 ASN ND2 N 111.6 0.2 1 121 12 LYS H H 6.74 0.02 1 122 12 LYS HA H 5.28 0.02 1 123 12 LYS HB2 H 1.70 0.02 2 124 12 LYS HB3 H 1.78 0.02 2 125 12 LYS HG2 H 0.89 0.02 2 126 12 LYS HG3 H 1.05 0.02 2 127 12 LYS HD2 H 1.49 0.02 2 128 12 LYS HD3 H 1.51 0.02 2 129 12 LYS HE2 H 2.70 0.02 2 130 12 LYS HE3 H 2.72 0.02 2 131 12 LYS C C 175.0 0.2 1 132 12 LYS CA C 55.1 0.2 1 133 12 LYS CB C 35.4 0.2 1 134 12 LYS CG C 22.5 0.2 1 135 12 LYS CD C 29.3 0.2 1 136 12 LYS CE C 41.1 0.2 1 137 12 LYS N N 108.2 0.2 1 138 13 PHE H H 8.82 0.02 1 139 13 PHE HA H 5.44 0.02 1 140 13 PHE HB2 H 2.72 0.02 2 141 13 PHE HB3 H 2.80 0.02 2 142 13 PHE HD1 H 7.03 0.02 3 143 13 PHE HE1 H 7.02 0.02 . 144 13 PHE C C 174.4 0.2 1 145 13 PHE CA C 57.6 0.2 1 146 13 PHE CB C 41.6 0.2 1 147 13 PHE CD1 C 131.5 0.2 3 148 13 PHE CE1 C 130.5 0.2 . 149 13 PHE N N 119.5 0.2 1 150 14 TYR H H 9.57 0.02 1 151 14 TYR HA H 5.49 0.02 1 152 14 TYR HB2 H 2.73 0.02 2 153 14 TYR HB3 H 3.28 0.02 2 154 14 TYR HD1 H 6.49 0.02 3 155 14 TYR HE1 H 6.26 0.02 3 156 14 TYR C C 171.1 0.2 1 157 14 TYR CA C 56.7 0.2 1 158 14 TYR CB C 41.7 0.2 1 159 14 TYR CD1 C 132.6 0.2 3 160 14 TYR CE1 C 118.1 0.2 3 161 14 TYR N N 118.6 0.2 1 162 15 ILE H H 8.55 0.02 1 163 15 ILE HA H 4.41 0.02 1 164 15 ILE HB H 1.42 0.02 1 165 15 ILE HG12 H 0.96 0.02 2 166 15 ILE HG13 H 1.38 0.02 2 167 15 ILE HG2 H 0.91 0.02 1 168 15 ILE HD1 H 0.70 0.02 1 169 15 ILE C C 175.1 0.2 1 170 15 ILE CA C 59.8 0.2 1 171 15 ILE CB C 42.1 0.2 1 172 15 ILE CG1 C 28.0 0.2 1 173 15 ILE CG2 C 17.7 0.2 1 174 15 ILE CD1 C 14.5 0.2 1 175 15 ILE N N 118.4 0.2 1 176 16 GLY H H 9.29 0.02 1 177 16 GLY HA2 H 3.98 0.02 2 178 16 GLY HA3 H 4.80 0.02 2 179 16 GLY C C 172.4 0.2 1 180 16 GLY CA C 43.7 0.2 1 181 16 GLY N N 116.2 0.2 1 182 17 ASP H H 8.69 0.02 1 183 17 ASP HA H 4.53 0.02 1 184 17 ASP HB2 H 2.55 0.02 2 185 17 ASP HB3 H 2.75 0.02 2 186 17 ASP C C 176.2 0.2 1 187 17 ASP CA C 56.2 0.2 1 188 17 ASP CB C 41.5 0.2 1 189 17 ASP N N 118.5 0.2 1 190 18 ASP H H 8.06 0.02 1 191 18 ASP HA H 4.72 0.02 1 192 18 ASP HB2 H 2.60 0.02 2 193 18 ASP HB3 H 2.75 0.02 2 194 18 ASP C C 175.9 0.2 1 195 18 ASP CA C 52.5 0.2 1 196 18 ASP CB C 42.7 0.2 1 197 18 ASP N N 116.6 0.2 1 198 19 GLU H H 8.72 0.02 1 199 19 GLU HA H 2.62 0.02 1 200 19 GLU HB2 H 1.43 0.02 2 201 19 GLU HB3 H 1.54 0.02 2 202 19 GLU HG2 H 1.55 0.02 2 203 19 GLU HG3 H 1.74 0.02 2 204 19 GLU C C 176.2 0.2 1 205 19 GLU CA C 58.7 0.2 1 206 19 GLU CB C 29.7 0.2 1 207 19 GLU CG C 35.9 0.2 1 208 19 GLU N N 122.6 0.2 1 209 20 ASN H H 8.21 0.02 1 210 20 ASN HA H 4.57 0.02 1 211 20 ASN HB2 H 2.59 0.02 2 212 20 ASN HB3 H 2.75 0.02 2 213 20 ASN HD21 H 6.98 0.02 2 214 20 ASN HD22 H 7.75 0.02 2 215 20 ASN C C 174.6 0.2 1 216 20 ASN CA C 53.7 0.2 1 217 20 ASN CB C 38.9 0.2 1 218 20 ASN CG C 177.1 0.2 1 219 20 ASN N N 115.0 0.2 1 220 20 ASN ND2 N 114.7 0.2 1 221 21 ASN H H 7.59 0.02 1 222 21 ASN HA H 4.81 0.02 1 223 21 ASN HB2 H 2.34 0.02 2 224 21 ASN HB3 H 2.67 0.02 2 225 21 ASN HD21 H 6.80 0.02 2 226 21 ASN HD22 H 8.10 0.02 2 227 21 ASN C C 173.9 0.2 1 228 21 ASN CA C 52.1 0.2 1 229 21 ASN CB C 39.2 0.2 1 230 21 ASN CG C 178.1 0.2 1 231 21 ASN N N 121.3 0.2 1 232 21 ASN ND2 N 115.1 0.2 1 233 22 ALA H H 8.14 0.02 1 234 22 ALA HA H 4.34 0.02 1 235 22 ALA HB H 1.42 0.02 1 236 22 ALA C C 178.3 0.2 1 237 22 ALA CA C 53.2 0.2 1 238 22 ALA CB C 19.5 0.2 1 239 22 ALA N N 124.5 0.2 1 240 23 LEU H H 9.03 0.02 1 241 23 LEU HA H 4.31 0.02 1 242 23 LEU HB2 H 1.48 0.02 2 243 23 LEU HB3 H 1.53 0.02 2 244 23 LEU HG H 1.88 0.02 1 245 23 LEU HD1 H 0.95 0.02 1 246 23 LEU HD2 H 0.89 0.02 1 247 23 LEU C C 177.2 0.2 1 248 23 LEU CA C 56.0 0.2 1 249 23 LEU CB C 43.6 0.2 1 250 23 LEU CG C 27.4 0.2 1 251 23 LEU CD1 C 25.5 0.2 1 252 23 LEU CD2 C 22.7 0.2 1 253 23 LEU N N 122.0 0.2 1 254 24 ALA H H 7.87 0.02 1 255 24 ALA HA H 4.89 0.02 1 256 24 ALA HB H 1.45 0.02 1 257 24 ALA C C 175.2 0.2 1 258 24 ALA CA C 51.3 0.2 1 259 24 ALA CB C 23.5 0.2 1 260 24 ALA N N 118.2 0.2 1 261 25 GLU H H 9.43 0.02 1 262 25 GLU HA H 5.44 0.02 1 263 25 GLU HB2 H 1.85 0.02 2 264 25 GLU HB3 H 2.26 0.02 2 265 25 GLU HG2 H 2.02 0.02 2 266 25 GLU HG3 H 2.24 0.02 2 267 25 GLU C C 172.4 0.2 1 268 25 GLU CA C 55.7 0.2 1 269 25 GLU CB C 33.3 0.2 1 270 25 GLU CG C 33.8 0.2 1 271 25 GLU N N 117.1 0.2 1 272 26 ILE H H 9.21 0.02 1 273 26 ILE HA H 5.52 0.02 1 274 26 ILE HB H 1.67 0.02 1 275 26 ILE HG12 H 1.04 0.02 2 276 26 ILE HG13 H 2.27 0.02 2 277 26 ILE HG2 H 1.23 0.02 1 278 26 ILE HD1 H 0.85 0.02 1 279 26 ILE C C 173.4 0.2 1 280 26 ILE CA C 59.5 0.2 1 281 26 ILE CB C 42.7 0.2 1 282 26 ILE CG1 C 28.9 0.2 1 283 26 ILE CG2 C 18.5 0.2 1 284 26 ILE CD1 C 14.5 0.2 1 285 26 ILE N N 121.8 0.2 1 286 27 THR H H 9.21 0.02 1 287 27 THR HA H 5.14 0.02 1 288 27 THR HB H 4.55 0.02 1 289 27 THR HG2 H 1.13 0.02 1 290 27 THR C C 173.0 0.2 1 291 27 THR CA C 59.6 0.2 1 292 27 THR CB C 71 0.2 1 293 27 THR CG2 C 21.6 0.2 1 294 27 THR N N 117.1 0.2 1 295 28 TYR H H 7.77 0.02 1 296 28 TYR HA H 5.76 0.02 1 297 28 TYR HB2 H 2.62 0.02 2 298 28 TYR HB3 H 2.69 0.02 2 299 28 TYR HD1 H 6.41 0.02 3 300 28 TYR HE1 H 6.50 0.02 3 301 28 TYR C C 173.4 0.2 1 302 28 TYR CA C 55.1 0.2 1 303 28 TYR CB C 41.9 0.2 1 304 28 TYR CD1 C 133.2 0.2 3 305 28 TYR CE1 C 117.1 0.2 3 306 28 TYR N N 114.4 0.2 1 307 29 ARG H H 8.54 0.02 1 308 29 ARG HA H 4.85 0.02 1 309 29 ARG HB2 H 1.73 0.02 2 310 29 ARG HB3 H 1.90 0.02 2 311 29 ARG HG2 H 1.58 0.02 2 312 29 ARG HG3 H 1.66 0.02 2 313 29 ARG HD2 H 3.19 0.02 2 314 29 ARG HD3 H 3.21 0.02 2 315 29 ARG HE H 7.78 0.02 1 316 29 ARG C C 176.2 0.2 1 317 29 ARG CA C 53.4 0.2 1 318 29 ARG CB C 34.0 0.2 1 319 29 ARG CG C 27.0 0.2 1 320 29 ARG CD C 43.2 0.2 1 321 29 ARG CZ C 159.5 0.2 1 322 29 ARG N N 115.2 0.2 1 323 29 ARG NE N 85.8 0.2 1 324 30 PHE H H 9.39 0.02 1 325 30 PHE HA H 4.85 0.02 1 326 30 PHE HB2 H 3.01 0.02 2 327 30 PHE HB3 H 3.15 0.02 2 328 30 PHE HD1 H 7.56 0.02 3 329 30 PHE HE1 H 7.47 0.02 3 330 30 PHE HZ H 7.46 0.02 . 331 30 PHE C C 177.1 0.2 1 332 30 PHE CA C 59.8 0.2 1 333 30 PHE CB C 38.8 0.2 1 334 30 PHE CD1 C 132.1 0.2 1 335 30 PHE CE1 C 131.6 0.2 1 336 30 PHE CZ C 129.8 0.2 . 337 30 PHE N N 122.4 0.2 1 338 31 VAL H H 8.81 0.02 1 339 31 VAL HA H 4.33 0.02 1 340 31 VAL HB H 2.10 0.02 1 341 31 VAL HG1 H 0.88 0.02 1 342 31 VAL HG2 H 0.73 0.02 1 343 31 VAL C C 175.3 0.2 1 344 31 VAL CA C 62.2 0.2 1 345 31 VAL CB C 32.9 0.2 1 346 31 VAL CG1 C 21.9 0.2 1 347 31 VAL CG2 C 19.7 0.2 1 348 31 VAL N N 121.2 0.2 1 349 32 ASP H H 8.41 0.02 1 350 32 ASP HA H 4.62 0.02 1 351 32 ASP HB2 H 2.74 0.02 2 352 32 ASP HB3 H 2.87 0.02 2 353 32 ASP C C 175.8 0.2 1 354 32 ASP CA C 52.9 0.2 1 355 32 ASP CB C 42.2 0.2 1 356 32 ASP N N 119.1 0.2 1 357 33 ASN H H 9.23 0.02 1 358 33 ASN HA H 4.42 0.02 1 359 33 ASN HB2 H 2.73 0.02 2 360 33 ASN HB3 H 2.80 0.02 2 361 33 ASN HD21 H 6.96 0.02 2 362 33 ASN HD22 H 7.74 0.02 2 363 33 ASN C C 175.5 0.2 1 364 33 ASN CA C 56.1 0.2 1 365 33 ASN CB C 38.3 0.2 1 366 33 ASN CG C 176.6 0.2 1 367 33 ASN N N 116.8 0.2 1 368 33 ASN ND2 N 113.6 0.2 1 369 34 ASN H H 8.73 0.02 1 370 34 ASN HA H 4.95 0.02 1 371 34 ASN HB2 H 2.97 0.02 2 372 34 ASN HB3 H 3.17 0.02 2 373 34 ASN HD21 H 6.90 0.02 2 374 34 ASN HD22 H 7.67 0.02 2 375 34 ASN C C 173.8 0.2 1 376 34 ASN CA C 53.2 0.2 1 377 34 ASN CB C 39.1 0.2 1 378 34 ASN CG C 178.2 0.2 1 379 34 ASN N N 114.4 0.2 1 380 34 ASN ND2 N 112.4 0.2 1 381 35 GLU H H 7.64 0.02 1 382 35 GLU HA H 5.24 0.02 1 383 35 GLU HB2 H 1.69 0.02 2 384 35 GLU HB3 H 1.82 0.02 2 385 35 GLU HG2 H 1.87 0.02 2 386 35 GLU HG3 H 2.01 0.02 2 387 35 GLU C C 174.6 0.2 1 388 35 GLU CA C 55.2 0.2 1 389 35 GLU CB C 33.2 0.2 1 390 35 GLU CG C 35.1 0.2 1 391 35 GLU N N 119.8 0.2 1 392 36 ILE H H 8.84 0.02 1 393 36 ILE HA H 5.11 0.02 1 394 36 ILE HB H 1.33 0.02 1 395 36 ILE HG12 H 0.69 0.02 2 396 36 ILE HG13 H 1.36 0.02 2 397 36 ILE HG2 H -0.01 0.02 1 398 36 ILE HD1 H -0.02 0.02 1 399 36 ILE C C 172.8 0.2 1 400 36 ILE CA C 58.2 0.2 1 401 36 ILE CB C 41.7 0.2 1 402 36 ILE CG1 C 25.3 0.2 1 403 36 ILE CG2 C 17.9 0.2 1 404 36 ILE CD1 C 12.4 0.2 1 405 36 ILE N N 117.9 0.2 1 406 37 ASN H H 9.19 0.02 1 407 37 ASN HA H 5.47 0.02 1 408 37 ASN HB2 H 2.16 0.02 2 409 37 ASN HB3 H 2.58 0.02 2 410 37 ASN HD21 H 6.88 0.02 2 411 37 ASN HD22 H 7.06 0.02 2 412 37 ASN C C 176.2 0.2 1 413 37 ASN CA C 50.7 0.2 1 414 37 ASN CB C 42.0 0.2 1 415 37 ASN CG C 175.0 0.2 1 416 37 ASN N N 118.4 0.2 1 417 37 ASN ND2 N 111.3 0.2 1 418 38 ILE H H 8.86 0.02 1 419 38 ILE HA H 4.53 0.02 1 420 38 ILE HB H 1.74 0.02 1 421 38 ILE HG12 H 0.90 0.02 2 422 38 ILE HG13 H 1.71 0.02 2 423 38 ILE HG2 H 0.99 0.02 1 424 38 ILE HD1 H 0.74 0.02 1 425 38 ILE C C 174.5 0.2 1 426 38 ILE CA C 62.0 0.2 1 427 38 ILE CB C 38.5 0.2 1 428 38 ILE CG1 C 27.3 0.2 1 429 38 ILE CG2 C 17.2 0.2 1 430 38 ILE CD1 C 15.4 0.2 1 431 38 ILE N N 125.2 0.2 1 432 39 ASP H H 8.92 0.02 1 433 39 ASP HA H 4.79 0.02 1 434 39 ASP HB2 H 2.43 0.02 2 435 39 ASP HB3 H 2.65 0.02 2 436 39 ASP C C 177.5 0.2 1 437 39 ASP CA C 54.2 0.2 1 438 39 ASP CB C 41.7 0.2 1 439 39 ASP N N 128.9 0.2 1 440 40 HIS H H 7.60 0.02 1 441 40 HIS HA H 4.96 0.02 1 442 40 HIS HB2 H 3.23 0.02 2 443 40 HIS HB3 H 3.31 0.02 2 444 40 HIS HD2 H 7.02 0.02 1 445 40 HIS C C 171.2 0.2 1 446 40 HIS CA C 57.6 0.2 1 447 40 HIS CB C 30.7 0.2 1 448 40 HIS CD2 C 119.8 0.2 1 449 40 HIS N N 119.6 0.2 1 450 41 THR H H 7.69 0.02 1 451 41 THR HA H 4.74 0.02 1 452 41 THR HB H 3.78 0.02 1 453 41 THR HG2 H 0.90 0.02 1 454 41 THR C C 173.2 0.2 1 455 41 THR CA C 62.5 0.2 1 456 41 THR CB C 68.3 0.2 1 457 41 THR CG2 C 20.6 0.2 1 458 41 THR N N 126.6 0.2 1 459 42 GLY H H 9.23 0.02 1 460 42 GLY HA2 H 3.60 0.02 2 461 42 GLY HA3 H 4.45 0.02 2 462 42 GLY C C 171.4 0.2 1 463 42 GLY CA C 45.1 0.2 1 464 42 GLY N N 113.9 0.2 1 465 43 VAL H H 8.27 0.02 1 466 43 VAL HA H 4.16 0.02 1 467 43 VAL HB H 1.83 0.02 1 468 43 VAL HG1 H 0.89 0.02 1 469 43 VAL HG2 H 0.65 0.02 1 470 43 VAL C C 175.0 0.2 1 471 43 VAL CA C 61.6 0.2 1 472 43 VAL CB C 35.3 0.2 1 473 43 VAL CG1 C 21.4 0.2 1 474 43 VAL CG2 C 20.3 0.2 1 475 43 VAL N N 121.9 0.2 1 476 44 SER H H 8.19 0.02 1 477 44 SER HA H 4.37 0.02 1 478 44 SER HB2 H 4.02 0.02 2 479 44 SER HB3 H 4.26 0.02 2 480 44 SER C C 175.8 0.2 1 481 44 SER CA C 58.9 0.2 1 482 44 SER CB C 64.1 0.2 1 483 44 SER N N 121.9 0.2 1 484 45 ASP H H 8.99 0.02 1 485 45 ASP HA H 4.35 0.02 1 486 45 ASP HB2 H 2.64 0.02 2 487 45 ASP HB3 H 2.71 0.02 2 488 45 ASP C C 179.0 0.2 1 489 45 ASP CA C 57.5 0.2 1 490 45 ASP CB C 40.4 0.2 1 491 45 ASP N N 124.3 0.2 1 492 46 GLU H H 8.89 0.02 1 493 46 GLU HA H 4.12 0.02 1 494 46 GLU HB2 H 1.87 0.02 2 495 46 GLU HB3 H 2.00 0.02 2 496 46 GLU HG2 H 2.24 0.02 2 497 46 GLU HG3 H 2.28 0.02 2 498 46 GLU C C 177.4 0.2 1 499 46 GLU CA C 58.9 0.2 1 500 46 GLU CB C 29.5 0.2 1 501 46 GLU CG C 36.4 0.2 1 502 46 GLU N N 119.0 0.2 1 503 47 LEU H H 7.54 0.02 1 504 47 LEU HA H 4.51 0.02 1 505 47 LEU HB2 H 1.54 0.02 2 506 47 LEU HB3 H 1.67 0.02 2 507 47 LEU HG H 1.52 0.02 1 508 47 LEU HD1 H 0.86 0.02 1 509 47 LEU HD2 H 0.82 0.02 1 510 47 LEU C C 177.3 0.2 1 511 47 LEU CA C 54.1 0.2 1 512 47 LEU CB C 42.1 0.2 1 513 47 LEU CG C 27.4 0.2 1 514 47 LEU CD1 C 26.7 0.2 1 515 47 LEU CD2 C 23.3 0.2 1 516 47 LEU N N 117.9 0.2 1 517 48 GLY H H 7.94 0.02 1 518 48 GLY HA2 H 3.86 0.02 2 519 48 GLY HA3 H 3.96 0.02 2 520 48 GLY C C 175.3 0.2 1 521 48 GLY CA C 46.5 0.2 1 522 48 GLY N N 108.4 0.2 1 523 49 GLY H H 8.65 0.02 1 524 49 GLY HA2 H 3.91 0.02 2 525 49 GLY HA3 H 4.06 0.02 2 526 49 GLY C C 175.1 0.2 1 527 49 GLY CA C 46.4 0.2 1 528 49 GLY N N 110.1 0.2 1 529 50 GLN H H 8.13 0.02 1 530 50 GLN HA H 4.54 0.02 1 531 50 GLN HB2 H 1.85 0.02 2 532 50 GLN HB3 H 2.36 0.02 2 533 50 GLN HG2 H 2.20 0.02 2 534 50 GLN HG3 H 2.21 0.02 2 535 50 GLN HE21 H 6.78 0.02 2 536 50 GLN HE22 H 7.48 0.02 2 537 50 GLN C C 176.3 0.2 1 538 50 GLN CA C 55.6 0.2 1 539 50 GLN CB C 30.1 0.2 1 540 50 GLN CG C 34.1 0.2 1 541 50 GLN CD C 179.9 0.2 1 542 50 GLN N N 117.4 0.2 1 543 50 GLN NE2 N 111.5 0.2 1 544 51 GLY H H 8.75 0.02 1 545 51 GLY HA2 H 3.98 0.02 2 546 51 GLY HA3 H 4.08 0.02 2 547 51 GLY C C 176.6 0.2 1 548 51 GLY CA C 46.8 0.2 1 549 51 GLY N N 110.6 0.2 1 550 52 VAL H H 8.61 0.02 1 551 52 VAL HA H 3.48 0.02 1 552 52 VAL HB H 2.04 0.02 1 553 52 VAL HG1 H 0.78 0.02 1 554 52 VAL HG2 H 0.95 0.02 1 555 52 VAL C C 177.5 0.2 1 556 52 VAL CA C 66.3 0.2 1 557 52 VAL CB C 31.1 0.2 1 558 52 VAL CG1 C 22.6 0.2 1 559 52 VAL CG2 C 23.9 0.2 1 560 52 VAL N N 119.5 0.2 1 561 53 GLY H H 8.74 0.02 1 562 53 GLY HA2 H 3.34 0.02 2 563 53 GLY HA3 H 3.58 0.02 2 564 53 GLY C C 175.1 0.2 1 565 53 GLY CA C 47.6 0.2 1 566 53 GLY N N 109.2 0.2 1 567 54 LYS H H 7.87 0.02 1 568 54 LYS HA H 4.02 0.02 1 569 54 LYS HB2 H 1.87 0.02 2 570 54 LYS HB3 H 1.89 0.02 2 571 54 LYS HG2 H 1.44 0.02 2 572 54 LYS HG3 H 1.63 0.02 2 573 54 LYS HD2 H 1.70 0.02 2 574 54 LYS HD3 H 1.72 0.02 2 575 54 LYS HE2 H 2.97 0.02 2 576 54 LYS HE3 H 2.99 0.02 2 577 54 LYS C C 179.1 0.2 1 578 54 LYS CA C 59.8 0.2 1 579 54 LYS CB C 32.5 0.2 1 580 54 LYS CG C 25.8 0.2 1 581 54 LYS CD C 29.3 0.2 1 582 54 LYS CE C 42.0 0.2 1 583 54 LYS N N 119.7 0.2 1 584 55 LYS H H 7.50 0.02 1 585 55 LYS HA H 3.97 0.02 1 586 55 LYS HB2 H 1.86 0.02 2 587 55 LYS HB3 H 1.88 0.02 2 588 55 LYS HG2 H 1.42 0.02 2 589 55 LYS HG3 H 1.62 0.02 2 590 55 LYS HD2 H 1.73 0.02 2 591 55 LYS HD3 H 1.75 0.02 2 592 55 LYS HE2 H 3.00 0.02 2 593 55 LYS HE3 H 3.02 0.02 2 594 55 LYS C C 179.4 0.2 1 595 55 LYS CA C 59.7 0.2 1 596 55 LYS CB C 32.8 0.2 1 597 55 LYS CG C 25.7 0.2 1 598 55 LYS CD C 29.9 0.2 1 599 55 LYS CE C 41.7 0.2 1 600 55 LYS N N 120.4 0.2 1 601 56 LEU H H 8.36 0.02 1 602 56 LEU HA H 3.86 0.02 1 603 56 LEU HB2 H 1.30 0.02 2 604 56 LEU HB3 H 1.94 0.02 2 605 56 LEU HG H 1.64 0.02 1 606 56 LEU HD1 H 0.65 0.02 1 607 56 LEU HD2 H 0.70 0.02 1 608 56 LEU C C 177.7 0.2 1 609 56 LEU CA C 57.8 0.2 1 610 56 LEU CB C 41.0 0.2 1 611 56 LEU CG C 26.4 0.2 1 612 56 LEU CD1 C 26.8 0.2 1 613 56 LEU CD2 C 22.6 0.2 1 614 56 LEU N N 120.9 0.2 1 615 57 LEU H H 7.94 0.02 1 616 57 LEU HA H 3.88 0.02 1 617 57 LEU HB2 H 1.39 0.02 2 618 57 LEU HB3 H 1.92 0.02 2 619 57 LEU HG H 1.38 0.02 1 620 57 LEU HD1 H 0.66 0.02 1 621 57 LEU HD2 H 0.80 0.02 1 622 57 LEU C C 178.0 0.2 1 623 57 LEU CA C 57.6 0.2 1 624 57 LEU CB C 41.6 0.2 1 625 57 LEU CG C 26.8 0.2 1 626 57 LEU CD1 C 23.6 0.2 1 627 57 LEU CD2 C 26.8 0.2 1 628 57 LEU N N 118.6 0.2 1 629 58 LYS H H 7.87 0.02 1 630 58 LYS HA H 3.63 0.02 1 631 58 LYS HB2 H 1.80 0.02 2 632 58 LYS HB3 H 1.89 0.02 2 633 58 LYS HG2 H 1.40 0.02 2 634 58 LYS HG3 H 1.42 0.02 2 635 58 LYS HD2 H 1.69 0.02 2 636 58 LYS HD3 H 1.71 0.02 2 637 58 LYS HE2 H 2.98 0.02 2 638 58 LYS HE3 H 2.97 0.02 2 639 58 LYS C C 177.2 0.2 1 640 58 LYS CA C 59.5 0.2 1 641 58 LYS CB C 32.4 0.2 1 642 58 LYS CG C 24.7 0.2 1 643 58 LYS CD C 29.4 0.2 1 644 58 LYS CE C 42.2 0.2 1 645 58 LYS N N 118.8 0.2 1 646 59 ALA H H 7.22 0.02 1 647 59 ALA HA H 3.83 0.02 1 648 59 ALA HB H 0.87 0.02 1 649 59 ALA C C 180.2 0.2 1 650 59 ALA CA C 54.8 0.2 1 651 59 ALA CB C 16.9 0.2 1 652 59 ALA N N 119.6 0.2 1 653 60 VAL H H 7.27 0.02 1 654 60 VAL HA H 3.19 0.02 1 655 60 VAL HB H 2.02 0.02 1 656 60 VAL HG1 H 0.58 0.02 1 657 60 VAL HG2 H 0.99 0.02 1 658 60 VAL C C 177.2 0.2 1 659 60 VAL CA C 66.3 0.2 1 660 60 VAL CB C 31.3 0.2 1 661 60 VAL CG1 C 22.0 0.2 1 662 60 VAL CG2 C 24.7 0.2 1 663 60 VAL N N 118.6 0.2 1 664 61 VAL H H 8.26 0.02 1 665 61 VAL HA H 3.18 0.02 1 666 61 VAL HB H 1.77 0.02 1 667 61 VAL HG1 H 0.59 0.02 1 668 61 VAL HG2 H 0.02 0.02 1 669 61 VAL C C 178.0 0.2 1 670 61 VAL CA C 67.3 0.2 1 671 61 VAL CB C 31.0 0.2 1 672 61 VAL CG1 C 19.8 0.2 1 673 61 VAL CG2 C 21.3 0.2 1 674 61 VAL N N 121.9 0.2 1 675 62 GLU H H 8.56 0.02 1 676 62 GLU HA H 3.96 0.02 1 677 62 GLU HB2 H 1.92 0.02 2 678 62 GLU HB3 H 1.99 0.02 2 679 62 GLU HG2 H 2.27 0.02 2 680 62 GLU HG3 H 2.44 0.02 2 681 62 GLU C C 179.0 0.2 1 682 62 GLU CA C 59.6 0.2 1 683 62 GLU CB C 28.7 0.2 1 684 62 GLU CG C 36.6 0.2 1 685 62 GLU N N 118.1 0.2 1 686 63 HIS H H 7.83 0.02 1 687 63 HIS HA H 4.28 0.02 1 688 63 HIS HB2 H 3.21 0.02 2 689 63 HIS HB3 H 3.31 0.02 2 690 63 HIS HD2 H 6.39 0.02 1 691 63 HIS C C 178.2 0.2 1 692 63 HIS CA C 60 0.2 1 693 63 HIS CB C 30.6 0.2 1 694 63 HIS CD2 C 118.8 0.2 1 695 63 HIS N N 120.3 0.2 1 696 64 ALA H H 8.86 0.02 1 697 64 ALA HA H 3.75 0.02 1 698 64 ALA HB H 1.39 0.02 1 699 64 ALA C C 179.7 0.2 1 700 64 ALA CA C 55.3 0.2 1 701 64 ALA CB C 17.6 0.2 1 702 64 ALA N N 122.9 0.2 1 703 65 ARG H H 8.61 0.02 1 704 65 ARG HA H 3.96 0.02 1 705 65 ARG HB2 H 1.89 0.02 2 706 65 ARG HB3 H 1.90 0.02 2 707 65 ARG HG2 H 1.52 0.02 2 708 65 ARG HG3 H 1.80 0.02 2 709 65 ARG HD2 H 3.04 0.02 2 710 65 ARG HD3 H 3.06 0.02 2 711 65 ARG HE H 9.04 0.02 1 712 65 ARG C C 180.0 0.2 1 713 65 ARG CA C 59.8 0.2 1 714 65 ARG CB C 30.2 0.2 1 715 65 ARG CD C 43.4 0.2 1 716 65 ARG CZ C 159.9 0.2 1 717 65 ARG CG C 29.5 0.2 1 718 65 ARG N N 118.4 0.2 1 719 65 ARG NE N 86.7 0.2 1 720 66 GLU H H 8.07 0.02 1 721 66 GLU HA H 4.04 0.02 1 722 66 GLU HB2 H 1.98 0.02 2 723 66 GLU HB3 H 2.08 0.02 2 724 66 GLU HG2 H 2.26 0.02 2 725 66 GLU HG3 H 2.36 0.02 2 726 66 GLU C C 177.0 0.2 1 727 66 GLU CA C 58.4 0.2 1 728 66 GLU CB C 30.0 0.2 1 729 66 GLU CG C 36.1 0.2 1 730 66 GLU N N 118.0 0.2 1 731 67 ASN H H 7.33 0.02 1 732 67 ASN HA H 4.80 0.02 1 733 67 ASN HB2 H 2.04 0.02 2 734 67 ASN HB3 H 2.79 0.02 2 735 67 ASN HD21 H 6.92 0.02 2 736 67 ASN HD22 H 7.24 0.02 2 737 67 ASN C C 172.6 0.2 1 738 67 ASN CA C 53.4 0.2 1 739 67 ASN CB C 39.8 0.2 1 740 67 ASN CG C 177.6 0.2 1 741 67 ASN N N 113.2 0.2 1 742 67 ASN ND2 N 116.6 0.2 1 743 68 ASN H H 7.66 0.02 1 744 68 ASN HA H 4.47 0.02 1 745 68 ASN HB2 H 2.78 0.02 2 746 68 ASN HB3 H 3.05 0.02 2 747 68 ASN HD21 H 6.84 0.02 2 748 68 ASN HD22 H 7.58 0.02 2 749 68 ASN C C 174.1 0.2 1 750 68 ASN CA C 54.7 0.2 1 751 68 ASN CB C 37.0 0.2 1 752 68 ASN CG C 178.5 0.2 1 753 68 ASN N N 116.5 0.2 1 754 68 ASN ND2 N 112.8 0.2 1 755 69 LEU H H 8.80 0.02 1 756 69 LEU HA H 5.00 0.02 1 757 69 LEU HB2 H 1.22 0.02 2 758 69 LEU HB3 H 1.40 0.02 2 759 69 LEU HG H 1.43 0.02 1 760 69 LEU HD1 H 0.74 0.02 1 761 69 LEU HD2 H 0.95 0.02 1 762 69 LEU C C 176.5 0.2 1 763 69 LEU CA C 52.8 0.2 1 764 69 LEU CB C 44.0 0.2 1 765 69 LEU CG C 26.7 0.2 1 766 69 LEU CD1 C 24.7 0.2 1 767 69 LEU CD2 C 23.3 0.2 1 768 69 LEU N N 116.7 0.2 1 769 70 LYS H H 8.19 0.02 1 770 70 LYS HA H 5.02 0.02 1 771 70 LYS HB2 H 1.69 0.02 2 772 70 LYS HB3 H 1.79 0.02 2 773 70 LYS HG2 H 1.47 0.02 2 774 70 LYS HG3 H 1.49 0.02 2 775 70 LYS HD2 H 1.76 0.02 2 776 70 LYS HD3 H 1.78 0.02 2 777 70 LYS HE2 H 3.02 0.02 2 778 70 LYS HE3 H 3.04 0.02 2 779 70 LYS C C 175.6 0.2 1 780 70 LYS CA C 52.9 0.2 1 781 70 LYS CB C 35 0.2 1 782 70 LYS CG C 25.1 0.2 1 783 70 LYS CD C 28.6 0.2 1 784 70 LYS CE C 43.3 0.2 1 785 70 LYS N N 117.9 0.2 1 786 71 ILE H H 8.68 0.02 1 787 71 ILE HA H 4.89 0.02 1 788 71 ILE HB H 1.41 0.02 1 789 71 ILE HG12 H 0.55 0.02 2 790 71 ILE HG13 H 1.31 0.02 2 791 71 ILE HG2 H 0.78 0.02 1 792 71 ILE HD1 H 0.59 0.02 1 793 71 ILE C C 175.0 0.2 1 794 71 ILE CA C 61.0 0.2 1 795 71 ILE CB C 42.7 0.2 1 796 71 ILE CG1 C 27.0 0.2 1 797 71 ILE CG2 C 18.7 0.2 1 798 71 ILE CD1 C 15.4 0.2 1 799 71 ILE N N 118.1 0.2 1 800 72 ILE H H 9.09 0.02 1 801 72 ILE HA H 4.60 0.02 1 802 72 ILE HB H 1.83 0.02 1 803 72 ILE HG12 H 0.96 0.02 2 804 72 ILE HG13 H 1.52 0.02 2 805 72 ILE HG2 H 0.82 0.02 1 806 72 ILE HD1 H 0.73 0.02 1 807 72 ILE C C 174.1 0.2 1 808 72 ILE CA C 60.6 0.2 1 809 72 ILE CB C 42.2 0.2 1 810 72 ILE CG1 C 25.7 0.2 1 811 72 ILE CG2 C 18.5 0.2 1 812 72 ILE CD1 C 14.4 0.2 1 813 72 ILE N N 122.0 0.2 1 814 73 ALA H H 8.73 0.02 1 815 73 ALA HA H 5.13 0.02 1 816 73 ALA HB H 1.25 0.02 1 817 73 ALA C C 175.2 0.2 1 818 73 ALA CA C 52.3 0.2 1 819 73 ALA CB C 22.2 0.2 1 820 73 ALA N N 121.4 0.2 1 821 74 SER H H 8.52 0.02 1 822 74 SER HA H 4.48 0.02 1 823 74 SER HB2 H 3.91 0.02 2 824 74 SER HB3 H 4.07 0.02 2 825 74 SER C C 175.6 0.2 1 826 74 SER CA C 58.6 0.2 1 827 74 SER CB C 63.2 0.2 1 828 74 SER N N 118.5 0.2 1 829 75 CYS H H 7.77 0.02 1 830 75 CYS HA H 4.25 0.02 1 831 75 CYS HB2 H 2.64 0.02 2 832 75 CYS HB3 H 2.66 0.02 2 833 75 CYS C C 176.7 0.2 1 834 75 CYS CA C 60.5 0.2 1 835 75 CYS CB C 29.7 0.2 1 836 75 CYS N N 127.6 0.2 1 837 76 SER H H 8.95 0.02 1 838 76 SER HA H 4.04 0.02 1 839 76 SER HB2 H 3.96 0.02 2 840 76 SER HB3 H 3.99 0.02 2 841 76 SER C C 176.5 0.2 1 842 76 SER CA C 61.9 0.2 1 843 76 SER CB C 63.0 0.2 1 844 76 SER N N 126.3 0.2 1 845 77 PHE H H 9.17 0.02 1 846 77 PHE HA H 4.46 0.02 1 847 77 PHE HB2 H 3.14 0.02 2 848 77 PHE HB3 H 3.30 0.02 2 849 77 PHE HD1 H 7.28 0.02 3 850 77 PHE HE1 H 7.23 0.02 3 851 77 PHE HZ H 7.15 0.02 . 852 77 PHE C C 177.1 0.2 1 853 77 PHE CA C 60.4 0.2 1 854 77 PHE CB C 39.3 0.2 1 855 77 PHE CD1 C 132.1 0.2 3 856 77 PHE CE1 C 131.1 0.2 3 857 77 PHE CZ C 129.4 0.2 . 858 77 PHE N N 127.3 0.2 1 859 78 ALA H H 9.81 0.02 1 860 78 ALA HA H 3.59 0.02 1 861 78 ALA HB H 1.37 0.02 1 862 78 ALA C C 178.5 0.2 1 863 78 ALA CA C 55.1 0.2 1 864 78 ALA CB C 18.0 0.2 1 865 78 ALA N N 126.8 0.2 1 866 79 LYS H H 8.71 0.02 1 867 79 LYS HA H 3.58 0.02 1 868 79 LYS HB2 H 1.61 0.02 2 869 79 LYS HB3 H 1.90 0.02 2 870 79 LYS HG2 H 1.25 0.02 2 871 79 LYS HG3 H 1.27 0.02 2 872 79 LYS HD2 H 1.70 0.02 2 873 79 LYS HD3 H 1.72 0.02 2 874 79 LYS HE2 H 2.99 0.02 2 875 79 LYS HE3 H 3.01 0.02 2 876 79 LYS C C 177.1 0.2 1 877 79 LYS CA C 60.6 0.2 1 878 79 LYS CB C 32.9 0.2 1 879 79 LYS CG C 24.5 0.2 1 880 79 LYS CD C 29.6 0.2 1 881 79 LYS CE C 42.0 0.2 1 882 79 LYS N N 116.7 0.2 1 883 80 HIS H H 7.34 0.02 1 884 80 HIS HA H 4.29 0.02 1 885 80 HIS HB2 H 3.19 0.02 2 886 80 HIS HB3 H 3.25 0.02 2 887 80 HIS C C 177.3 0.2 1 888 80 HIS CA C 58.8 0.2 1 889 80 HIS CB C 29.0 0.2 1 890 80 HIS N N 114.5 0.2 1 891 81 MET H H 7.47 0.02 1 892 81 MET HA H 3.93 0.02 1 893 81 MET HB2 H 1.61 0.02 2 894 81 MET HB3 H 1.84 0.02 2 895 81 MET HG2 H 2.04 0.02 2 896 81 MET HG3 H 2.10 0.02 2 897 81 MET HE H 1.75 0.02 1 898 81 MET C C 178.8 0.2 1 899 81 MET CA C 58.1 0.2 1 900 81 MET CB C 33.5 0.2 1 901 81 MET CG C 32.1 0.2 1 902 81 MET CE C 17.1 0.2 1 903 81 MET N N 115.4 0.2 1 904 82 LEU H H 8.43 0.02 1 905 82 LEU HA H 3.69 0.02 1 906 82 LEU HB2 H -0.08 0.02 2 907 82 LEU HB3 H 1.17 0.02 2 908 82 LEU HG H 1.42 0.02 1 909 82 LEU HD1 H 0.44 0.02 1 910 82 LEU HD2 H 0.40 0.02 1 911 82 LEU C C 177.7 0.2 1 912 82 LEU CA C 58.1 0.2 1 913 82 LEU CB C 40.3 0.2 1 914 82 LEU CG C 27.0 0.2 1 915 82 LEU CD1 C 26.5 0.2 1 916 82 LEU CD2 C 23.2 0.2 1 917 82 LEU N N 119.6 0.2 1 918 83 GLU H H 7.70 0.02 1 919 83 GLU HA H 3.90 0.02 1 920 83 GLU HB2 H 1.96 0.02 2 921 83 GLU HB3 H 2.09 0.02 2 922 83 GLU HG2 H 2.43 0.02 2 923 83 GLU HG3 H 2.48 0.02 2 924 83 GLU C C 177.9 0.2 1 925 83 GLU CA C 58.1 0.2 1 926 83 GLU CB C 29.6 0.2 1 927 83 GLU CG C 36.9 0.2 1 928 83 GLU N N 113.9 0.2 1 929 84 LYS H H 7.10 0.02 1 930 84 LYS HA H 4.24 0.02 1 931 84 LYS HB2 H 1.72 0.02 2 932 84 LYS HB3 H 1.76 0.02 2 933 84 LYS HG2 H 1.30 0.02 2 934 84 LYS HG3 H 1.39 0.02 2 935 84 LYS HD2 H 1.50 0.02 2 936 84 LYS HD3 H 1.52 0.02 2 937 84 LYS HE2 H 2.89 0.02 2 938 84 LYS HE3 H 2.91 0.02 2 939 84 LYS C C 176.0 0.2 1 940 84 LYS CA C 56.1 0.2 1 941 84 LYS CB C 33.2 0.2 1 942 84 LYS CG C 24.3 0.2 1 943 84 LYS CD C 28.6 0.2 1 944 84 LYS CE C 41.8 0.2 1 945 84 LYS N N 115.4 0.2 1 946 85 GLU H H 7.06 0.02 1 947 85 GLU HA H 4.41 0.02 1 948 85 GLU HB2 H 1.56 0.02 2 949 85 GLU HB3 H 1.59 0.02 2 950 85 GLU HG2 H 1.34 0.02 2 951 85 GLU HG3 H 1.39 0.02 2 952 85 GLU C C 176.0 0.2 1 953 85 GLU CA C 54.2 0.2 1 954 85 GLU CB C 29.5 0.2 1 955 85 GLU CG C 34.7 0.2 1 956 85 GLU N N 120.0 0.2 1 957 86 ASP H H 8.85 0.02 1 958 86 ASP HA H 4.33 0.02 1 959 86 ASP HB2 H 2.59 0.02 2 960 86 ASP HB3 H 2.63 0.02 2 961 86 ASP C C 178.6 0.2 1 962 86 ASP CA C 57.1 0.2 1 963 86 ASP CB C 40.3 0.2 1 964 86 ASP N N 130.0 0.2 1 965 87 SER H H 8.55 0.02 1 966 87 SER HA H 4.26 0.02 1 967 87 SER HB2 H 3.79 0.02 2 968 87 SER HB3 H 3.88 0.02 2 969 87 SER C C 174.9 0.2 1 970 87 SER CA C 60.5 0.2 1 971 87 SER CB C 62.8 0.2 1 972 87 SER N N 113.3 0.2 1 973 88 TYR H H 7.40 0.02 1 974 88 TYR HA H 5.14 0.02 1 975 88 TYR HB2 H 3.07 0.02 2 976 88 TYR HB3 H 3.35 0.02 2 977 88 TYR HD1 H 6.91 0.02 3 978 88 TYR HE1 H 6.61 0.02 3 979 88 TYR C C 176.7 0.2 1 980 88 TYR CA C 54.1 0.2 1 981 88 TYR CB C 36.3 0.2 1 982 88 TYR CD1 C 131.7 0.2 3 983 88 TYR CE1 C 117.3 0.2 3 984 88 TYR N N 117.7 0.2 1 985 89 GLN H H 7.72 0.02 1 986 89 GLN HA H 4.29 0.02 1 987 89 GLN HB2 H 2.19 0.02 2 988 89 GLN HB3 H 2.37 0.02 2 989 89 GLN HG2 H 2.55 0.02 2 990 89 GLN HG3 H 2.71 0.02 2 991 89 GLN HE21 H 6.82 0.02 2 992 89 GLN HE22 H 7.54 0.02 2 993 89 GLN C C 175.3 0.2 1 994 89 GLN CA C 57.8 0.2 1 995 89 GLN CB C 28.1 0.2 1 996 89 GLN CG C 34.2 0.2 1 997 89 GLN CD C 179.9 0.2 1 998 89 GLN N N 117.1 0.2 1 999 89 GLN NE2 N 113.5 0.2 1 1000 90 ASP H H 9.21 0.02 1 1001 90 ASP HA H 4.35 0.02 1 1002 90 ASP HB2 H 2.60 0.02 2 1003 90 ASP HB3 H 2.78 0.02 2 1004 90 ASP C C 177.3 0.2 1 1005 90 ASP CA C 55.8 0.2 1 1006 90 ASP CB C 38.8 0.2 1 1007 90 ASP N N 117.0 0.2 1 1008 91 VAL H H 7.35 0.02 1 1009 91 VAL HA H 4.61 0.02 1 1010 91 VAL HB H 2.28 0.02 1 1011 91 VAL HG1 H 0.95 0.02 1 1012 91 VAL HG2 H 0.91 0.02 1 1013 91 VAL C C 174.2 0.2 1 1014 91 VAL CA C 61.0 0.2 1 1015 91 VAL CB C 34.0 0.2 1 1016 91 VAL CG1 C 22.3 0.2 1 1017 91 VAL CG2 C 19.9 0.2 1 1018 91 VAL N N 110.1 0.2 1 1019 92 TYR H H 7.97 0.02 1 1020 92 TYR HA H 5.10 0.02 1 1021 92 TYR HB2 H 2.73 0.02 2 1022 92 TYR HB3 H 2.89 0.02 2 1023 92 TYR HD1 H 7.09 0.02 3 1024 92 TYR HE1 H 6.72 0.02 3 1025 92 TYR C C 175.4 0.2 1 1026 92 TYR CA C 56.7 0.2 1 1027 92 TYR CB C 39.4 0.2 1 1028 92 TYR CD1 C 133.8 0.2 3 1029 92 TYR CE1 C 117.9 0.2 3 1030 92 TYR N N 122.1 0.2 1 1031 93 LEU H H 8.55 0.02 1 1032 93 LEU HA H 4.19 0.02 1 1033 93 LEU HB2 H 1.27 0.02 2 1034 93 LEU HB3 H 1.39 0.02 2 1035 93 LEU HG H 1.40 0.02 1 1036 93 LEU HD1 H 0.63 0.02 1 1037 93 LEU HD2 H 0.61 0.02 1 1038 93 LEU C C 176.8 0.2 1 1039 93 LEU CA C 54.3 0.2 1 1040 93 LEU CB C 42.2 0.2 1 1041 93 LEU CG C 26.6 0.2 1 1042 93 LEU CD1 C 25.0 0.2 1 1043 93 LEU CD2 C 22.9 0.2 1 1044 93 LEU N N 129.0 0.2 1 1045 94 GLY H H 6.30 0.02 1 1046 94 GLY HA2 H 3.59 0.02 2 1047 94 GLY HA3 H 3.67 0.02 2 1048 94 GLY C C 173.8 0.2 1 1049 94 GLY CA C 45.9 0.2 1 1050 94 GLY N N 105.1 0.2 1 1051 95 LEU H H 8.08 0.02 1 1052 95 LEU HA H 4.25 0.02 1 1053 95 LEU HB2 H 1.53 0.02 2 1054 95 LEU HB3 H 1.60 0.02 2 1055 95 LEU HG H 1.60 0.02 1 1056 95 LEU HD1 H 0.91 0.02 1 1057 95 LEU HD2 H 0.85 0.02 1 1058 95 LEU C C 177.6 0.2 1 1059 95 LEU CA C 55.5 0.2 1 1060 95 LEU CB C 42.5 0.2 1 1061 95 LEU CG C 27.0 0.2 1 1062 95 LEU CD1 C 25.0 0.2 1 1063 95 LEU CD2 C 23.5 0.2 1 1064 95 LEU N N 120.9 0.2 1 1065 96 GLU H H 8.42 0.02 1 1066 96 GLU HA H 4.13 0.02 1 1067 96 GLU HB2 H 1.86 0.02 2 1068 96 GLU HB3 H 1.90 0.02 2 1069 96 GLU C C 176.3 0.2 1 1070 96 GLU CA C 56.9 0.2 1 1071 96 GLU CB C 29.8 0.2 1 1072 96 GLU CG C 36.1 0.2 1 1073 96 GLU N N 120.2 0.2 1 1074 97 HIS H H 8.23 0.02 1 1075 97 HIS CA C 56.1 0.2 1 1076 97 HIS CB C 29.9 0.2 1 1077 97 HIS N N 118.9 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details ; coupling constants were determined with the HNHA experiment ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name MW2441 loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 4 3JHNHA 4 LEU H 4 LEU HA 7.4 1.5 5 3JHNHA 5 GLU H 5 GLU HA 5.2 1.5 6 3JHNHA 6 ILE H 6 ILE HA 5.8 1.5 7 3JHNHA 7 LYS H 7 LYS HA 8.1 1.5 8 3JHNHA 8 GLN H 8 GLN HA 6.8 1.5 10 3JHNHA 10 GLU H 10 GLU HA 4.8 1.5 12 3JHNHA 12 LYS H 12 LYS HA 5.8 1.5 14 3JHNHA 14 TYR H 14 TYR HA 5.9 1.5 17 3JHNHA 17 ASP H 17 ASP HA 4.9 1.5 18 3JHNHA 18 ASP H 18 ASP HA 6.5 1.5 19 3JHNHA 19 GLU H 19 GLU HA 3.2 1.5 20 3JHNHA 20 ASN H 20 ASN HA 7.2 1.5 21 3JHNHA 21 ASN H 21 ASN HA 6.4 1.5 22 3JHNHA 22 ALA H 22 ALA HA 4.3 1.5 23 3JHNHA 23 LEU H 23 LEU HA 6.9 1.5 24 3JHNHA 24 ALA H 24 ALA HA 4.4 1.5 25 3JHNHA 25 GLU H 25 GLU HA 5.6 1.5 26 3JHNHA 26 ILE H 26 ILE HA 7.1 1.5 29 3JHNHA 29 ARG H 29 ARG HA 7.6 1.5 30 3JHNHA 30 PHE H 30 PHE HA 5.6 1.5 31 3JHNHA 31 VAL H 31 VAL HA 9.4 1.5 34 3JHNHA 34 ASN H 34 ASN HA 7.6 1.5 35 3JHNHA 35 GLU H 35 GLU HA 7.0 1.5 36 3JHNHA 36 ILE H 36 ILE HA 8.1 1.5 37 3JHNHA 37 ASN H 37 ASN HA 7.2 1.5 39 3JHNHA 39 ASP H 39 ASP HA 7.3 1.5 41 3JHNHA 41 THR H 41 THR HA 7.0 1.5 44 3JHNHA 44 SER H 44 SER HA 3.9 1.5 45 3JHNHA 45 ASP H 45 ASP HA 3.2 1.5 46 3JHNHA 46 GLU H 46 GLU HA 4.1 1.5 47 3JHNHA 47 LEU H 47 LEU HA 7.7 1.5 50 3JHNHA 50 GLN H 50 GLN HA 7.8 1.5 55 3JHNHA 55 LYS H 55 LYS HA 4.9 1.5 56 3JHNHA 56 LEU H 56 LEU HA 3.9 1.5 58 3JHNHA 58 LYS H 58 LYS HA 3.4 1.5 60 3JHNHA 60 VAL H 60 VAL HA 4.4 1.5 62 3JHNHA 62 GLU H 62 GLU HA 4.3 1.5 63 3JHNHA 63 HIS H 63 HIS HA 4.1 1.5 64 3JHNHA 64 ALA H 64 ALA HA 4.1 1.5 65 3JHNHA 65 ARG H 65 ARG HA 3.9 1.5 66 3JHNHA 66 GLU H 66 GLU HA 4.4 1.5 67 3JHNHA 67 ASN H 67 ASN HA 7.8 1.5 68 3JHNHA 68 ASN H 68 ASN HA 6.4 1.5 69 3JHNHA 69 LEU H 69 LEU HA 7.4 1.5 70 3JHNHA 70 LYS H 70 LYS HA 9.0 1.5 71 3JHNHA 71 ILE H 71 ILE HA 7.8 1.5 72 3JHNHA 72 ILE H 72 ILE HA 7.5 1.5 73 3JHNHA 73 ALA H 73 ALA HA 6.3 1.5 75 3JHNHA 75 CYS H 75 CYS HA 4.1 1.5 76 3JHNHA 76 SER H 76 SER HA 3.9 1.5 78 3JHNHA 78 ALA H 78 ALA HA 5.9 1.5 79 3JHNHA 79 LYS H 79 LYS HA 3.4 1.5 80 3JHNHA 80 HIS H 80 HIS HA 4.1 1.5 81 3JHNHA 81 MET H 81 MET HA 5.1 1.5 84 3JHNHA 84 LYS H 84 LYS HA 7.2 1.5 85 3JHNHA 85 GLU H 85 GLU HA 8.0 1.5 86 3JHNHA 86 ASP H 86 ASP HA 3.4 1.5 87 3JHNHA 87 SER H 87 SER HA 4.8 1.5 88 3JHNHA 88 TYR H 88 TYR HA 7.1 1.5 89 3JHNHA 89 GLN H 89 GLN HA 3.9 1.5 91 3JHNHA 91 VAL H 91 VAL HA 9.0 1.5 92 3JHNHA 92 TYR H 92 TYR HA 6.5 1.5 93 3JHNHA 93 LEU H 93 LEU HA 7.4 1.5 95 3JHNHA 95 LEU H 95 LEU HA 6.5 1.5 96 3JHNHA 96 GLU H 96 GLU HA 5.3 1.5 stop_ save_