data_5842 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for Haemophilus influenza protein IR24 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Kennedy Michael A. . stop_ _BMRB_accession_number 5842 _BMRB_flat_file_name bmr5842.str _Entry_type new _Submission_date 2003-06-24 _Accession_date 2003-06-25 _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' 583 '15N chemical shifts' 116 '13C chemical shifts' 448 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of the Iron-Sulfur Cluster Assembly Protein U (IscU) with Zinc Bound at the Active Site ; _Citation_status 'in press' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort J. R. . 3 Goldsmith-Fischman S. . . 4 Kornhaber G. J. . 5 Xiao R. . . 6 Shastry R. . . 7 Acton T. B. . 8 Honig B. . . 9 Montelione G. T. . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2004 save_ ################################## # Molecular system description # ################################## save_system_IR24 _Saveframe_category molecular_system _Mol_system_name IR24 _Abbreviation_common IR24 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IR24 $IR24 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function ; MAY BE INVOLVED IN THE FORMATION OR REPAIR OF [FE-S] CLUSTERS PRESENT IN IRON-SULFUR PROTEINS (POTENTIAL). ; stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1Q48 . . PDB 1R9P . . SPTR NIFU_HAEIN ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_IR24 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IR24 _Name_variant . _Abbreviation_common IR24 _Molecular_mass 14500 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MAYSEKVIDHYENPRNVGSL DKKDSNVGTGMVGAPACGDV MQLQIKVDDNGIIEDAKFKT YGCGSAIASSSLITEWVKGK SLEEAGAIKNSQIAEELELP PVKVHCSILAEDAIKAAIAD YKAKQGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 TYR 4 SER 5 GLU 6 LYS 7 VAL 8 ILE 9 ASP 10 HIS 11 TYR 12 GLU 13 ASN 14 PRO 15 ARG 16 ASN 17 VAL 18 GLY 19 SER 20 LEU 21 ASP 22 LYS 23 LYS 24 ASP 25 SER 26 ASN 27 VAL 28 GLY 29 THR 30 GLY 31 MET 32 VAL 33 GLY 34 ALA 35 PRO 36 ALA 37 CYS 38 GLY 39 ASP 40 VAL 41 MET 42 GLN 43 LEU 44 GLN 45 ILE 46 LYS 47 VAL 48 ASP 49 ASP 50 ASN 51 GLY 52 ILE 53 ILE 54 GLU 55 ASP 56 ALA 57 LYS 58 PHE 59 LYS 60 THR 61 TYR 62 GLY 63 CYS 64 GLY 65 SER 66 ALA 67 ILE 68 ALA 69 SER 70 SER 71 SER 72 LEU 73 ILE 74 THR 75 GLU 76 TRP 77 VAL 78 LYS 79 GLY 80 LYS 81 SER 82 LEU 83 GLU 84 GLU 85 ALA 86 GLY 87 ALA 88 ILE 89 LYS 90 ASN 91 SER 92 GLN 93 ILE 94 ALA 95 GLU 96 GLU 97 LEU 98 GLU 99 LEU 100 PRO 101 PRO 102 VAL 103 LYS 104 VAL 105 HIS 106 CYS 107 SER 108 ILE 109 LEU 110 ALA 111 GLU 112 ASP 113 ALA 114 ILE 115 LYS 116 ALA 117 ALA 118 ILE 119 ALA 120 ASP 121 TYR 122 LYS 123 ALA 124 LYS 125 GLN 126 GLY 127 LEU 128 GLU 129 HIS 130 HIS 131 HIS 132 HIS 133 HIS 134 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 _Plasmid _Gene_mnemonic $IR24 "haemophilus influenza" 727 Eubacteria . Haemophilus influenza pET15b NIFU_HAEIN 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 $IR24 '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 $IR24 1 mM "[U-15N; U-13C]" MES 20 mM . NaCl 100 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IR24 1 mM "[U-15N]" MES 20 mM . NaCl 100 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IR24 1 mM "[U-5% 13C; U-100% 15N]" MES 20 mM . NaCl 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 98 loop_ _Task "processing data" stop_ _Details MSI save_ save_XPLOR_NIH _Saveframe_category software _Name "XPLOR NIH" _Version 2.0.4 loop_ _Task "structure calculations" stop_ _Citation_label $ref_1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 750 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC 1H-13C HSQC 15N-edited NOESY-HQSC HCC-TOCSY-NNH HCCH-TOCSY 13C-edited-NOESY-HSQC CBCACOCAHA HNCA HN(CO)CA HNCO HNCACB CBCA(CO)NH CC-TOCSY-NNH HNHA 4D CC-NOESY ; _Details ; 4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O ; save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 293 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 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 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name IR24 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 16 ASN C C 173.9 0.2 1 2 16 ASN CA C 54.5 0.2 1 3 16 ASN CB C 36.7 0.2 1 4 17 VAL H H 7.75 0.02 1 5 17 VAL HA H 3.46 0.02 1 6 17 VAL HB H 1.72 0.02 1 7 17 VAL HG1 H 0.53 0.02 2 8 17 VAL HG2 H 0.66 0.02 2 9 17 VAL C C 178.1 0.2 1 10 17 VAL CA C 62.4 0.2 1 11 17 VAL CB C 31.4 0.2 1 12 17 VAL CG1 C 22.5 0.2 2 13 17 VAL CG2 C 21.0 0.2 2 14 17 VAL N N 118.6 0.2 1 15 18 GLY H H 8.70 0.02 1 16 18 GLY HA2 H 3.71 0.02 2 17 18 GLY HA3 H 4.33 0.02 2 18 18 GLY C C 170.2 0.2 1 19 18 GLY CA C 45.3 0.2 1 20 18 GLY N N 116.3 0.2 1 21 19 SER H H 8.21 0.02 1 22 19 SER HA H 4.60 0.02 1 23 19 SER HB2 H 3.68 0.02 1 24 19 SER HB3 H 3.68 0.02 1 25 19 SER C C 174.6 0.2 1 26 19 SER CA C 57.2 0.2 1 27 19 SER CB C 65.9 0.2 1 28 19 SER N N 112.0 0.2 1 29 20 LEU H H 8.77 0.02 1 30 20 LEU HA H 4.50 0.02 1 31 20 LEU HB2 H 1.02 0.02 2 32 20 LEU HB3 H 1.41 0.02 2 33 20 LEU HG H 1.10 0.02 1 34 20 LEU HD1 H 0.52 0.02 2 35 20 LEU HD2 H 0.76 0.02 2 36 20 LEU C C 176.2 0.2 1 37 20 LEU CA C 52.5 0.2 1 38 20 LEU CB C 44.7 0.2 1 39 20 LEU CG C 27.0 0.2 1 40 20 LEU CD1 C 26.1 0.2 2 41 20 LEU CD2 C 23.1 0.2 2 42 20 LEU N N 122.2 0.2 1 43 21 ASP H H 8.66 0.02 1 44 21 ASP HA H 4.38 0.02 1 45 21 ASP HB2 H 2.54 0.02 2 46 21 ASP HB3 H 2.93 0.02 2 47 21 ASP C C 176.7 0.2 1 48 21 ASP CA C 54.5 0.2 1 49 21 ASP CB C 41.1 0.2 1 50 21 ASP N N 121.3 0.2 1 51 22 LYS H H 8.31 0.02 1 52 22 LYS HA H 3.67 0.02 1 53 22 LYS HB2 H 1.83 0.02 1 54 22 LYS HB3 H 1.83 0.02 1 55 22 LYS HG2 H 1.37 0.02 2 56 22 LYS HG3 H 1.48 0.02 2 57 22 LYS HD2 H 1.74 0.02 1 58 22 LYS HD3 H 1.74 0.02 1 59 22 LYS HE2 H 3.00 0.02 1 60 22 LYS HE3 H 3.00 0.02 1 61 22 LYS C C 177.5 0.2 1 62 22 LYS CA C 58.8 0.2 1 63 22 LYS CB C 32.5 0.2 1 64 22 LYS CG C 26.1 0.2 1 65 22 LYS CD C 29.7 0.2 1 66 22 LYS CE C 41.6 0.2 1 67 22 LYS N N 125.0 0.2 1 68 23 LYS H H 8.43 0.02 1 69 23 LYS HA H 4.08 0.02 1 70 23 LYS HB2 H 1.84 0.02 1 71 23 LYS HB3 H 1.84 0.02 1 72 23 LYS HG2 H 1.41 0.02 1 73 23 LYS HG3 H 1.41 0.02 1 74 23 LYS HD2 H 1.67 0.02 1 75 23 LYS HD3 H 1.67 0.02 1 76 23 LYS HE2 H 2.99 0.02 1 77 23 LYS HE3 H 2.99 0.02 1 78 23 LYS C C 177.2 0.2 1 79 23 LYS CA C 56.9 0.2 1 80 23 LYS CB C 31.5 0.2 1 81 23 LYS CG C 24.9 0.2 1 82 23 LYS CD C 28.7 0.2 1 83 23 LYS CE C 41.1 0.2 1 84 23 LYS N N 117.0 0.2 1 85 24 ASP H H 7.40 0.02 1 86 24 ASP HA H 4.51 0.02 1 87 24 ASP HB2 H 2.59 0.02 2 88 24 ASP HB3 H 3.05 0.02 2 89 24 ASP C C 178.3 0.2 1 90 24 ASP CA C 54.3 0.2 1 91 24 ASP CB C 41.8 0.2 1 92 24 ASP N N 121.8 0.2 1 93 25 SER H H 8.93 0.02 1 94 25 SER HA H 4.18 0.02 1 95 25 SER HB2 H 3.88 0.02 1 96 25 SER HB3 H 3.88 0.02 1 97 25 SER C C 172.9 0.2 1 98 25 SER CA C 61.2 0.2 1 99 25 SER CB C 63.1 0.2 1 100 25 SER N N 124.0 0.2 1 101 26 ASN H H 8.77 0.02 1 102 26 ASN HA H 5.06 0.02 1 103 26 ASN HB2 H 3.00 0.02 2 104 26 ASN HB3 H 3.47 0.02 2 105 26 ASN HD21 H 7.96 0.02 2 106 26 ASN HD22 H 7.01 0.02 2 107 26 ASN C C 173.3 0.2 1 108 26 ASN CA C 53.0 0.2 1 109 26 ASN CB C 38.5 0.2 1 110 26 ASN N N 115.8 0.2 1 111 26 ASN ND2 N 115.9 0.2 1 112 27 VAL H H 7.48 0.02 1 113 27 VAL HA H 5.43 0.02 1 114 27 VAL HB H 2.07 0.02 1 115 27 VAL HG1 H 0.63 0.02 1 116 27 VAL HG2 H 0.92 0.02 1 117 27 VAL C C 176.7 0.2 1 118 27 VAL CA C 59.9 0.2 1 119 27 VAL CB C 34.6 0.2 1 120 27 VAL CG1 C 21.1 0.2 1 121 27 VAL CG2 C 23.0 0.2 1 122 27 VAL N N 119.8 0.2 1 123 28 GLY H H 8.91 0.02 1 124 28 GLY HA2 H 3.78 0.02 2 125 28 GLY HA3 H 5.12 0.02 2 126 28 GLY C C 172.9 0.2 1 127 28 GLY CA C 44.0 0.2 1 128 28 GLY N N 112.7 0.2 1 129 29 THR H H 10.55 0.02 1 130 29 THR HA H 5.00 0.02 1 131 29 THR HB H 3.95 0.02 1 132 29 THR HG1 H 6.23 0.02 1 133 29 THR HG2 H 1.04 0.02 1 134 29 THR C C 173.1 0.2 1 135 29 THR CA C 62.0 0.2 1 136 29 THR CB C 70.1 0.2 1 137 29 THR CG2 C 21.7 0.2 1 138 29 THR N N 122.7 0.2 1 139 30 GLY H H 9.74 0.02 1 140 30 GLY HA2 H 3.59 0.02 2 141 30 GLY HA3 H 4.51 0.02 2 142 30 GLY C C 170.9 0.2 1 143 30 GLY CA C 44.4 0.2 1 144 30 GLY N N 114.9 0.2 1 145 31 MET H H 8.66 0.02 1 146 31 MET HA H 5.60 0.02 1 147 31 MET HB2 H 1.83 0.02 2 148 31 MET HB3 H 2.07 0.02 2 149 31 MET HG2 H 2.33 0.02 1 150 31 MET HG3 H 2.33 0.02 1 151 31 MET HE H 2.03 0.02 1 152 31 MET C C 174.8 0.2 1 153 31 MET CA C 54.9 0.2 1 154 31 MET CB C 34.8 0.2 1 155 31 MET CG C 32.2 0.2 1 156 31 MET CE C 17.3 0.2 1 157 31 MET N N 125.5 0.2 1 158 32 VAL H H 8.91 0.02 1 159 32 VAL HA H 4.75 0.02 1 160 32 VAL HB H 2.30 0.02 1 161 32 VAL HG1 H 0.83 0.02 1 162 32 VAL HG2 H 0.88 0.02 1 163 32 VAL C C 174.0 0.2 1 164 32 VAL CA C 59.4 0.2 1 165 32 VAL CB C 36.4 0.2 1 166 32 VAL CG1 C 22.5 0.2 1 167 32 VAL CG2 C 20.0 0.2 1 168 32 VAL N N 119.7 0.2 1 169 33 GLY H H 8.47 0.02 1 170 33 GLY HA2 H 3.78 0.02 2 171 33 GLY HA3 H 4.92 0.02 2 172 33 GLY C C 172.4 0.2 1 173 33 GLY CA C 44.9 0.2 1 174 33 GLY N N 107.5 0.2 1 175 34 ALA H H 8.22 0.02 1 176 34 ALA HA H 5.19 0.02 1 177 34 ALA HB H 1.53 0.02 1 178 34 ALA CA C 48.7 0.2 1 179 34 ALA CB C 19.9 0.2 1 180 34 ALA N N 121.2 0.2 1 181 35 PRO HA H 4.28 0.02 1 182 35 PRO HB2 H 1.93 0.02 2 183 35 PRO HB3 H 2.28 0.02 2 184 35 PRO HG2 H 1.89 0.02 2 185 35 PRO HG3 H 2.01 0.02 2 186 35 PRO HD2 H 3.57 0.02 2 187 35 PRO HD3 H 3.90 0.02 2 188 35 PRO C C 177.4 0.2 1 189 35 PRO CA C 64.8 0.2 1 190 35 PRO CB C 32.0 0.2 1 191 35 PRO CG C 29.3 0.2 1 192 35 PRO CD C 51.3 0.2 1 193 35 PRO N N 120.3 0.2 1 194 36 ALA H H 8.40 0.02 1 195 36 ALA HA H 4.07 0.02 1 196 36 ALA HB H 1.29 0.02 1 197 36 ALA C C 178.0 0.2 1 198 36 ALA CA C 54.8 0.2 1 199 36 ALA CB C 17.8 0.2 1 200 36 ALA N N 120.3 0.2 1 201 37 CYS H H 7.18 0.02 1 202 37 CYS HA H 4.09 0.02 1 203 37 CYS HB2 H 2.07 0.02 2 204 37 CYS HB3 H 2.27 0.02 2 205 37 CYS C C 175.7 0.2 1 206 37 CYS CA C 60.1 0.2 1 207 37 CYS CB C 30.0 0.2 1 208 37 CYS N N 116.9 0.2 1 209 38 GLY H H 8.35 0.02 1 210 38 GLY HA2 H 3.52 0.02 1 211 38 GLY HA3 H 4.41 0.02 1 212 38 GLY C C 174.2 0.2 1 213 38 GLY CA C 44.3 0.2 1 214 38 GLY N N 104.3 0.2 1 215 39 ASP H H 6.72 0.02 1 216 39 ASP HA H 5.33 0.02 1 217 39 ASP HB2 H 2.32 0.02 2 218 39 ASP HB3 H 2.62 0.02 2 219 39 ASP C C 179.2 0.2 1 220 39 ASP CA C 54.8 0.2 1 221 39 ASP CB C 42.6 0.2 1 222 39 ASP N N 117.9 0.2 1 223 40 VAL HA H 4.49 0.02 1 224 40 VAL HB H 2.99 0.02 1 225 40 VAL HG1 H 0.90 0.02 2 226 40 VAL HG2 H 0.83 0.02 2 227 40 VAL C C 173.6 0.2 1 228 40 VAL CA C 62.9 0.2 1 229 40 VAL CB C 35.0 0.2 1 230 40 VAL CG1 C 21.1 0.2 2 231 40 VAL CG2 C 23.3 0.2 2 232 41 MET H H 9.14 0.02 1 233 41 MET HA H 5.00 0.02 1 234 41 MET HB2 H 1.76 0.02 2 235 41 MET HB3 H 1.82 0.02 2 236 41 MET HG2 H 2.07 0.02 2 237 41 MET HG3 H 2.49 0.02 2 238 41 MET HE H 1.72 0.02 1 239 41 MET C C 172.3 0.2 1 240 41 MET CA C 54.8 0.2 1 241 41 MET CB C 37.1 0.2 1 242 41 MET CG C 31.0 0.2 1 243 41 MET CE C 17.6 0.2 1 244 41 MET N N 128.4 0.2 1 245 42 GLN H H 8.50 0.02 1 246 42 GLN HA H 5.57 0.02 1 247 42 GLN HB2 H 2.10 0.02 2 248 42 GLN HB3 H 2.34 0.02 2 249 42 GLN HG2 H 2.02 0.02 2 250 42 GLN HG3 H 2.08 0.02 2 251 42 GLN HE21 H 8.08 0.02 1 252 42 GLN HE22 H 7.09 0.02 1 253 42 GLN C C 173.8 0.2 1 254 42 GLN CA C 53.8 0.2 1 255 42 GLN CB C 32.2 0.2 1 256 42 GLN CG C 35.8 0.2 1 257 42 GLN N N 127.3 0.2 1 258 42 GLN NE2 N 112.9 0.2 1 259 43 LEU H H 9.07 0.02 1 260 43 LEU HA H 5.23 0.02 1 261 43 LEU HB2 H 1.27 0.02 2 262 43 LEU HB3 H 1.47 0.02 2 263 43 LEU HG H 1.43 0.02 1 264 43 LEU HD1 H 0.81 0.02 1 265 43 LEU HD2 H 0.74 0.02 1 266 43 LEU C C 175.3 0.2 1 267 43 LEU CA C 53.0 0.2 1 268 43 LEU CB C 46.4 0.2 1 269 43 LEU CG C 28.0 0.2 1 270 43 LEU CD1 C 26.9 0.2 1 271 43 LEU CD2 C 26.0 0.2 1 272 43 LEU N N 126.7 0.2 1 273 44 GLN H H 9.44 0.02 1 274 44 GLN HA H 5.96 0.02 1 275 44 GLN HB2 H 2.59 0.02 2 276 44 GLN HB3 H 2.64 0.02 2 277 44 GLN HG2 H 1.77 0.02 2 278 44 GLN HG3 H 2.03 0.02 2 279 44 GLN HE21 H 7.52 0.02 2 280 44 GLN HE22 H 6.62 0.02 2 281 44 GLN C C 174.3 0.2 1 282 44 GLN CA C 53.2 0.2 1 283 44 GLN CB C 35.8 0.2 1 284 44 GLN CG C 40.4 0.2 1 285 44 GLN N N 122.2 0.2 1 286 44 GLN NE2 N 112.9 0.2 1 287 45 ILE H H 8.99 0.02 1 288 45 ILE HA H 5.00 0.02 1 289 45 ILE HB H 1.69 0.02 1 290 45 ILE HG12 H 1.00 0.02 2 291 45 ILE HG13 H 1.40 0.02 2 292 45 ILE HG2 H 0.73 0.02 1 293 45 ILE HD1 H 0.46 0.02 1 294 45 ILE C C 172.7 0.2 1 295 45 ILE CA C 58.4 0.2 1 296 45 ILE CB C 41.4 0.2 1 297 45 ILE CG1 C 24.6 0.2 1 298 45 ILE CG2 C 17.2 0.2 1 299 45 ILE CD1 C 13.2 0.2 1 300 45 ILE N N 112.4 0.2 1 301 46 LYS H H 8.30 0.02 1 302 46 LYS HA H 5.09 0.02 1 303 46 LYS HB2 H 1.46 0.02 2 304 46 LYS HB3 H 2.05 0.02 2 305 46 LYS HG2 H 1.09 0.02 2 306 46 LYS HG3 H 1.27 0.02 2 307 46 LYS HD2 H 1.54 0.02 1 308 46 LYS HD3 H 1.54 0.02 1 309 46 LYS HE2 H 2.88 0.02 1 310 46 LYS HE3 H 2.88 0.02 1 311 46 LYS C C 174.4 0.2 1 312 46 LYS CA C 54.5 0.2 1 313 46 LYS CB C 36.0 0.2 1 314 46 LYS CG C 25.3 0.2 1 315 46 LYS CD C 29.5 0.2 1 316 46 LYS CE C 42.3 0.2 1 317 46 LYS N N 123.2 0.2 1 318 47 VAL H H 8.76 0.02 1 319 47 VAL HA H 4.39 0.02 1 320 47 VAL HB H 1.56 0.02 1 321 47 VAL HG1 H 0.73 0.02 1 322 47 VAL HG2 H -0.03 0.02 1 323 47 VAL C C 176.2 0.2 1 324 47 VAL CA C 61.3 0.2 1 325 47 VAL CB C 33.7 0.2 1 326 47 VAL CG1 C 20.8 0.2 1 327 47 VAL CG2 C 21.4 0.2 1 328 47 VAL N N 129.4 0.2 1 329 48 ASP H H 9.24 0.02 1 330 48 ASP HA H 4.66 0.02 1 331 48 ASP HB2 H 2.67 0.02 2 332 48 ASP HB3 H 3.28 0.02 2 333 48 ASP C C 177.9 0.2 1 334 48 ASP CA C 52.9 0.2 1 335 48 ASP CB C 41.3 0.2 1 336 48 ASP N N 128.9 0.2 1 337 49 ASP H H 8.34 0.02 1 338 49 ASP HA H 4.47 0.02 1 339 49 ASP HB2 H 2.58 0.02 2 340 49 ASP HB3 H 2.72 0.02 2 341 49 ASP C C 176.6 0.2 1 342 49 ASP CA C 56.2 0.2 1 343 49 ASP CB C 40.5 0.2 1 344 49 ASP N N 116.1 0.2 1 345 50 ASN H H 8.63 0.02 1 346 50 ASN HA H 4.89 0.02 1 347 50 ASN HB2 H 2.78 0.02 2 348 50 ASN HB3 H 2.92 0.02 2 349 50 ASN HD21 H 7.78 0.02 2 350 50 ASN HD22 H 6.89 0.02 2 351 50 ASN C C 175.4 0.2 1 352 50 ASN CA C 52.5 0.2 1 353 50 ASN CB C 39.9 0.2 1 354 50 ASN N N 117.1 0.2 1 355 50 ASN ND2 N 115.0 0.2 1 356 51 GLY H H 7.93 0.02 1 357 51 GLY HA2 H 3.42 0.02 2 358 51 GLY HA3 H 4.07 0.02 2 359 51 GLY C C 172.6 0.2 1 360 51 GLY CA C 46.0 0.2 1 361 51 GLY N N 108.5 0.2 1 362 52 ILE H H 8.19 0.02 1 363 52 ILE HA H 4.13 0.02 1 364 52 ILE HB H 2.21 0.02 1 365 52 ILE HG12 H 1.19 0.02 1 366 52 ILE HG13 H 1.19 0.02 1 367 52 ILE HG2 H 0.50 0.02 1 368 52 ILE HD1 H 0.53 0.02 1 369 52 ILE C C 175.8 0.2 1 370 52 ILE CA C 57.6 0.2 1 371 52 ILE CB C 36.3 0.2 1 372 52 ILE CG1 C 27.1 0.2 1 373 52 ILE CG2 C 17.3 0.2 1 374 52 ILE CD1 C 9.7 0.2 1 375 52 ILE N N 121.4 0.2 1 376 53 ILE H H 8.60 0.02 1 377 53 ILE HA H 3.98 0.02 1 378 53 ILE HB H 2.31 0.02 1 379 53 ILE HG12 H 1.69 0.02 2 380 53 ILE HG2 H 0.73 0.02 1 381 53 ILE HD1 H 0.71 0.02 1 382 53 ILE C C 174.7 0.2 1 383 53 ILE CA C 62.9 0.2 1 384 53 ILE CB C 36.3 0.2 1 385 53 ILE CG1 C 29.6 0.2 1 386 53 ILE CG2 C 18.3 0.2 1 387 53 ILE CD1 C 14.5 0.2 1 388 53 ILE N N 126.6 0.2 1 389 54 GLU H H 9.11 0.02 1 390 54 GLU HA H 4.45 0.02 1 391 54 GLU HB2 H 1.82 0.02 2 392 54 GLU HB3 H 2.09 0.02 2 393 54 GLU HG2 H 2.04 0.02 1 394 54 GLU HG3 H 2.04 0.02 1 395 54 GLU C C 176.0 0.2 1 396 54 GLU CA C 56.1 0.2 1 397 54 GLU CB C 31.9 0.2 1 398 54 GLU CG C 35.8 0.2 1 399 54 GLU N N 131.6 0.2 1 400 55 ASP H H 7.93 0.02 1 401 55 ASP HA H 4.78 0.02 1 402 55 ASP HB2 H 2.21 0.02 2 403 55 ASP HB3 H 2.64 0.02 2 404 55 ASP C C 172.6 0.2 1 405 55 ASP CA C 52.8 0.2 1 406 55 ASP CB C 44.4 0.2 1 407 55 ASP N N 116.3 0.2 1 408 56 ALA H H 8.51 0.02 1 409 56 ALA HA H 5.24 0.02 1 410 56 ALA HB H 1.26 0.02 1 411 56 ALA C C 174.5 0.2 1 412 56 ALA CA C 51.5 0.2 1 413 56 ALA CB C 22.6 0.2 1 414 56 ALA N N 123.5 0.2 1 415 57 LYS H H 8.67 0.02 1 416 57 LYS HA H 5.50 0.02 1 417 57 LYS HB2 H 1.10 0.02 2 418 57 LYS HB3 H 1.47 0.02 2 419 57 LYS HD2 H 1.71 0.02 1 420 57 LYS HD3 H 1.71 0.02 1 421 57 LYS C C 174.7 0.2 1 422 57 LYS CA C 52.9 0.2 1 423 57 LYS CB C 39.8 0.2 1 424 57 LYS CD C 29.0 0.2 1 425 57 LYS N N 116.8 0.2 1 426 58 PHE H H 8.61 0.02 1 427 58 PHE HA H 5.95 0.02 1 428 58 PHE HB2 H 2.64 0.02 2 429 58 PHE HB3 H 3.26 0.02 2 430 58 PHE C C 173.0 0.2 1 431 58 PHE CA C 56.2 0.2 1 432 58 PHE CB C 43.7 0.2 1 433 58 PHE N N 116.7 0.2 1 434 59 LYS H H 8.72 0.02 1 435 59 LYS HA H 4.33 0.02 1 436 59 LYS HB2 H 1.60 0.02 1 437 59 LYS HB3 H 1.60 0.02 1 438 59 LYS HG2 H 1.32 0.02 2 439 59 LYS HG3 H 1.54 0.02 2 440 59 LYS CA C 56.4 0.2 1 441 59 LYS CB C 35.4 0.2 1 442 59 LYS CG C 24.3 0.2 1 443 59 LYS N N 119.4 0.2 1 444 60 THR HA H 5.37 0.02 1 445 60 THR HB H 3.93 0.02 1 446 60 THR HG2 H 0.81 0.02 1 447 60 THR CA C 60.4 0.2 1 448 60 THR CB C 72.2 0.2 1 449 60 THR CG2 C 23.3 0.2 1 450 61 TYR H H 8.85 0.02 1 451 61 TYR HA H 4.85 0.02 1 452 61 TYR HB2 H 2.90 0.02 2 453 61 TYR HD1 H 7.08 0.02 1 454 61 TYR HD2 H 7.08 0.02 1 455 61 TYR HE1 H 6.73 0.02 1 456 61 TYR HE2 H 6.73 0.02 1 457 61 TYR CA C 56.0 0.2 1 458 61 TYR CB C 41.7 0.2 1 459 61 TYR CD1 C 133.6 0.2 1 460 61 TYR CD2 C 133.6 0.2 1 461 61 TYR CE1 C 117.6 0.2 1 462 61 TYR CE2 C 117.6 0.2 1 463 61 TYR N N 126.3 0.2 1 464 62 GLY H H 8.21 0.02 1 465 62 GLY HA2 H 3.65 0.02 2 466 62 GLY HA3 H 5.18 0.02 2 467 62 GLY CA C 45.1 0.2 1 468 62 GLY N N 111.1 0.2 1 469 63 CYS H H 9.30 0.02 1 470 63 CYS CA C 53.5 0.2 1 471 63 CYS N N 122.2 0.2 1 472 65 SER H H 8.17 0.02 1 473 65 SER HA H 4.40 0.02 1 474 65 SER HB2 H 3.94 0.02 2 475 65 SER HB3 H 4.08 0.02 2 476 65 SER CA C 62.6 0.2 1 477 65 SER CB C 64.0 0.2 1 478 65 SER N N 120.0 0.2 1 479 66 ALA H H 8.48 0.02 1 480 66 ALA HA H 3.73 0.02 1 481 66 ALA HB H 1.43 0.02 1 482 66 ALA CA C 55.7 0.2 1 483 66 ALA CB C 16.4 0.2 1 484 66 ALA N N 132.4 0.2 1 485 67 ILE H H 7.57 0.02 1 486 67 ILE HA H 3.26 0.02 1 487 67 ILE HB H 2.19 0.02 1 488 67 ILE HG12 H 1.24 0.02 2 489 67 ILE HG13 H 1.55 0.02 2 490 67 ILE HG2 H 1.17 0.02 1 491 67 ILE HD1 H 0.94 0.02 1 492 67 ILE CA C 65.7 0.2 1 493 67 ILE CB C 37.5 0.2 1 494 67 ILE CG1 C 30.0 0.2 1 495 67 ILE CG2 C 17.7 0.2 1 496 67 ILE CD1 C 13.2 0.2 1 497 67 ILE N N 123.4 0.2 1 498 68 ALA C C 173.9 0.2 1 499 68 ALA CA C 54.6 0.2 1 500 68 ALA CB C 18.0 0.2 1 501 69 SER H H 7.66 0.02 1 502 69 SER HA H 3.11 0.02 1 503 69 SER HB2 H 3.50 0.02 1 504 69 SER HB3 H 3.50 0.02 1 505 69 SER CA C 63.0 0.2 1 506 69 SER CB C 62.8 0.2 1 507 69 SER N N 111.7 0.2 1 508 70 SER HA H 3.61 0.02 1 509 70 SER CA C 61.1 0.2 1 510 70 SER CB C 61.3 0.2 1 511 70 SER C C 174.6 0.2 1 512 71 SER H H 7.40 0.02 1 513 71 SER HA H 4.26 0.02 1 514 71 SER HB2 H 3.90 0.02 2 515 71 SER CA C 60.5 0.2 1 516 71 SER CB C 61.8 0.2 1 517 71 SER N N 118.1 0.2 1 518 71 SER C C 176.0 0.2 1 519 72 LEU H H 7.58 0.02 1 520 72 LEU HA H 3.30 0.02 1 521 72 LEU HB2 H 0.46 0.02 2 522 72 LEU HB3 H 1.14 0.02 2 523 72 LEU HG H 0.21 0.02 1 524 72 LEU HD1 H 0.21 0.02 1 525 72 LEU HD2 H 0.08 0.02 1 526 72 LEU C C 178.8 0.2 1 527 72 LEU CA C 58.1 0.2 1 528 72 LEU CB C 42.3 0.2 1 529 72 LEU CG C 26.4 0.2 1 530 72 LEU CD1 C 23.3 0.2 1 531 72 LEU CD2 C 26.6 0.2 1 532 72 LEU N N 117.1 0.2 1 533 73 ILE H H 7.86 0.02 1 534 73 ILE HA H 3.95 0.02 1 535 73 ILE HB H 1.62 0.02 1 536 73 ILE HG12 H 1.34 0.02 1 537 73 ILE HG13 H 1.34 0.02 1 538 73 ILE HG2 H 0.95 0.02 1 539 73 ILE HD1 H 0.81 0.02 1 540 73 ILE C C 176.8 0.2 1 541 73 ILE CA C 63.0 0.2 1 542 73 ILE CB C 37.6 0.2 1 543 73 ILE CG1 C 29.1 0.2 1 544 73 ILE CG2 C 20.4 0.2 1 545 73 ILE CD1 C 15.1 0.2 1 546 73 ILE N N 114.3 0.2 1 547 74 THR H H 7.54 0.02 1 548 74 THR HA H 3.84 0.02 1 549 74 THR HB H 3.99 0.02 1 550 74 THR HG2 H 1.33 0.02 1 551 74 THR C C 175.7 0.2 1 552 74 THR CA C 65.4 0.2 1 553 74 THR CB C 68.0 0.2 1 554 74 THR CG2 C 23.7 0.2 1 555 74 THR N N 111.5 0.2 1 556 75 GLU H H 7.28 0.02 1 557 75 GLU HA H 4.29 0.02 1 558 75 GLU HB2 H 2.18 0.02 2 559 75 GLU HB3 H 2.36 0.02 2 560 75 GLU HG2 H 2.36 0.02 1 561 75 GLU HG3 H 2.36 0.02 1 562 75 GLU C C 179.7 0.2 1 563 75 GLU CA C 58.4 0.2 1 564 75 GLU CB C 30.1 0.2 1 565 75 GLU CG C 36.8 0.2 1 566 75 GLU N N 118.2 0.2 1 567 76 TRP H H 8.61 0.02 1 568 76 TRP HA H 4.52 0.02 1 569 76 TRP HB2 H 3.07 0.02 2 570 76 TRP HB3 H 3.33 0.02 2 571 76 TRP HD1 H 7.11 0.02 1 572 76 TRP HE1 H 10.3 0.02 1 573 76 TRP HE3 H 7.17 0.02 1 574 76 TRP HZ2 H 7.29 0.02 1 575 76 TRP HZ3 H 6.68 0.02 1 576 76 TRP HH2 H 6.99 0.02 1 577 76 TRP C C 178.6 0.2 1 578 76 TRP CA C 58.7 0.2 1 579 76 TRP CB C 30.3 0.2 1 580 76 TRP CD1 C 124.4 0.2 1 581 76 TRP CE3 C 119.2 0.2 1 582 76 TRP CZ2 C 114.6 0.2 1 583 76 TRP CZ3 C 120.7 0.2 1 584 76 TRP CH2 C 124.0 0.2 1 585 76 TRP N N 119.1 0.2 1 586 76 TRP NE1 N 129.1 0.2 1 587 77 VAL H H 8.02 0.02 1 588 77 VAL HA H 3.93 0.02 1 589 77 VAL HB H 2.33 0.02 1 590 77 VAL HG1 H 1.03 0.02 1 591 77 VAL HG2 H 0.93 0.02 1 592 77 VAL C C 175.5 0.2 1 593 77 VAL CA C 63.6 0.2 1 594 77 VAL CB C 31.4 0.2 1 595 77 VAL CG1 C 21.6 0.2 1 596 77 VAL CG2 C 18.7 0.2 1 597 77 VAL N N 107.4 0.2 1 598 78 LYS H H 6.70 0.02 1 599 78 LYS HA H 3.66 0.02 1 600 78 LYS HB2 H 1.81 0.02 1 601 78 LYS HB3 H 1.81 0.02 1 602 78 LYS HG2 H 1.04 0.02 2 603 78 LYS HG3 H 1.99 0.02 2 604 78 LYS HD2 H 1.84 0.02 1 605 78 LYS HD3 H 1.84 0.02 1 606 78 LYS HE2 H 3.12 0.02 1 607 78 LYS HE3 H 3.12 0.02 1 608 78 LYS C C 177.6 0.2 1 609 78 LYS CA C 59.1 0.2 1 610 78 LYS CB C 32.2 0.2 1 611 78 LYS CG C 26.2 0.2 1 612 78 LYS CD C 30.3 0.2 1 613 78 LYS CE C 41.6 0.2 1 614 78 LYS N N 118.8 0.2 1 615 79 GLY H H 9.35 0.02 1 616 79 GLY HA2 H 3.53 0.02 1 617 79 GLY HA3 H 4.17 0.02 1 618 79 GLY C C 174.1 0.2 1 619 79 GLY CA C 45.0 0.2 1 620 79 GLY N N 112.6 0.2 1 621 80 LYS H H 7.88 0.02 1 622 80 LYS HA H 4.60 0.02 1 623 80 LYS HB2 H 1.87 0.02 2 624 80 LYS HB3 H 2.04 0.02 2 625 80 LYS HG2 H 1.24 0.02 1 626 80 LYS HG3 H 1.24 0.02 1 627 80 LYS HD2 H 1.26 0.02 2 628 80 LYS HD3 H 1.38 0.02 2 629 80 LYS HE2 H 2.64 0.02 1 630 80 LYS HE3 H 2.79 0.02 1 631 80 LYS C C 176.0 0.2 1 632 80 LYS CA C 54.2 0.2 1 633 80 LYS CB C 34.1 0.2 1 634 80 LYS CG C 25.7 0.2 1 635 80 LYS CD C 28.2 0.2 1 636 80 LYS CE C 42.3 0.2 1 637 80 LYS N N 119.8 0.2 1 638 81 SER H H 8.97 0.02 1 639 81 SER HA H 4.95 0.02 1 640 81 SER HB2 H 3.98 0.02 2 641 81 SER HB3 H 4.41 0.02 2 642 81 SER C C 175.4 0.2 1 643 81 SER CA C 57.0 0.2 1 644 81 SER CB C 65.0 0.2 1 645 81 SER N N 115.7 0.2 1 646 82 LEU H H 8.06 0.02 1 647 82 LEU HA H 3.87 0.02 1 648 82 LEU HB2 H 1.39 0.02 2 649 82 LEU HB3 H 1.89 0.02 2 650 82 LEU HG H 1.83 0.02 1 651 82 LEU HD1 H 0.97 0.02 1 652 82 LEU HD2 H 0.65 0.02 1 653 82 LEU C C 180.3 0.2 1 654 82 LEU CA C 58.5 0.2 1 655 82 LEU CB C 41.2 0.2 1 656 82 LEU CG C 26.6 0.2 1 657 82 LEU CD1 C 26.6 0.2 1 658 82 LEU CD2 C 23.2 0.2 1 659 82 LEU N N 118.2 0.2 1 660 83 GLU H H 8.56 0.02 1 661 83 GLU HA H 3.92 0.02 1 662 83 GLU HB2 H 1.88 0.02 2 663 83 GLU HB3 H 2.01 0.02 2 664 83 GLU HG2 H 2.23 0.02 2 665 83 GLU HG3 H 2.30 0.02 2 666 83 GLU C C 179.2 0.2 1 667 83 GLU CA C 59.6 0.2 1 668 83 GLU CB C 29.5 0.2 1 669 83 GLU CG C 36.6 0.2 1 670 83 GLU N N 119.0 0.2 1 671 84 GLU H H 7.80 0.02 1 672 84 GLU HA H 3.95 0.02 1 673 84 GLU HB2 H 1.87 0.02 2 674 84 GLU HG2 H 2.30 0.02 2 675 84 GLU C C 180.3 0.2 1 676 84 GLU CA C 59.0 0.2 1 677 84 GLU CB C 30.6 0.2 1 678 84 GLU CG C 37.1 0.2 1 679 84 GLU N N 120.2 0.2 1 680 85 ALA H H 8.84 0.02 1 681 85 ALA HA H 4.00 0.02 1 682 85 ALA HB H 1.31 0.02 1 683 85 ALA C C 178.7 0.2 1 684 85 ALA CA C 54.8 0.2 1 685 85 ALA CB C 18.4 0.2 1 686 85 ALA N N 122.5 0.2 1 687 86 GLY H H 7.90 0.02 1 688 86 GLY HA2 H 3.74 0.02 1 689 86 GLY HA3 H 3.74 0.02 1 690 86 GLY C C 172.9 0.2 1 691 86 GLY CA C 45.7 0.2 1 692 86 GLY N N 101.8 0.2 1 693 87 ALA H H 7.14 0.02 1 694 87 ALA HA H 4.43 0.02 1 695 87 ALA HB H 1.43 0.02 1 696 87 ALA C C 177.7 0.2 1 697 87 ALA CA C 51.2 0.2 1 698 87 ALA CB C 19.1 0.2 1 699 87 ALA N N 120.3 0.2 1 700 88 ILE H H 6.97 0.02 1 701 88 ILE HA H 3.84 0.02 1 702 88 ILE HB H 1.70 0.02 1 703 88 ILE HG12 H 1.61 0.02 2 704 88 ILE HG13 H 1.71 0.02 2 705 88 ILE HG2 H 0.80 0.02 1 706 88 ILE HD1 H 0.65 0.02 1 707 88 ILE C C 175.0 0.2 1 708 88 ILE CA C 62.7 0.2 1 709 88 ILE CB C 38.0 0.2 1 710 88 ILE CG1 C 28.2 0.2 1 711 88 ILE CG2 C 17.1 0.2 1 712 88 ILE CD1 C 14.3 0.2 1 713 88 ILE N N 120.5 0.2 1 714 89 LYS H H 8.20 0.02 1 715 89 LYS HA H 4.71 0.02 1 716 89 LYS HB2 H 2.04 0.02 2 717 89 LYS HB3 H 2.06 0.02 2 718 89 LYS HG2 H 1.42 0.02 1 719 89 LYS HG3 H 1.42 0.02 1 720 89 LYS HD2 H 1.65 0.02 1 721 89 LYS HD3 H 1.65 0.02 1 722 89 LYS HE2 H 2.97 0.02 1 723 89 LYS HE3 H 2.97 0.02 1 724 89 LYS C C 179.3 0.2 1 725 89 LYS CA C 54.0 0.2 1 726 89 LYS CB C 35.4 0.2 1 727 89 LYS CG C 25.0 0.2 1 728 89 LYS CD C 28.6 0.2 1 729 89 LYS CE C 41.5 0.2 1 730 89 LYS N N 125.3 0.2 1 731 90 ASN H H 9.29 0.02 1 732 90 ASN HA H 4.04 0.02 1 733 90 ASN HB2 H 2.44 0.02 2 734 90 ASN HB3 H 2.89 0.02 2 735 90 ASN HD21 H 8.12 0.02 2 736 90 ASN HD22 H 7.08 0.02 2 737 90 ASN C C 176.3 0.2 1 738 90 ASN CA C 57.0 0.2 1 739 90 ASN CB C 38.2 0.2 1 740 90 ASN N N 120.6 0.2 1 741 90 ASN ND2 N 118.0 0.2 1 742 91 SER H H 8.01 0.02 1 743 91 SER HA H 4.10 0.02 1 744 91 SER HB2 H 3.85 0.02 1 745 91 SER HB3 H 3.85 0.02 1 746 91 SER C C 176.5 0.2 1 747 91 SER CA C 61.1 0.2 1 748 91 SER CB C 61.3 0.2 1 749 91 SER N N 114.7 0.2 1 750 92 GLN H H 7.35 0.02 1 751 92 GLN HA H 4.28 0.02 1 752 92 GLN HB2 H 2.24 0.02 2 753 92 GLN HB3 H 2.53 0.02 2 754 92 GLN HG2 H 2.29 0.02 2 755 92 GLN HG3 H 2.52 0.02 2 756 92 GLN HE21 H 6.71 0.02 2 757 92 GLN HE22 H 7.54 0.02 2 758 92 GLN C C 179.1 0.2 1 759 92 GLN CA C 58.6 0.2 1 760 92 GLN CB C 29.4 0.2 1 761 92 GLN CG C 35.0 0.2 1 762 92 GLN N N 121.5 0.2 1 763 92 GLN NE2 N 111.2 0.2 1 764 93 ILE H H 7.20 0.02 1 765 93 ILE HA H 3.42 0.02 1 766 93 ILE HB H 1.86 0.02 1 767 93 ILE HG12 H 1.55 0.02 1 768 93 ILE HG13 H 1.55 0.02 1 769 93 ILE HG2 H 0.55 0.02 1 770 93 ILE HD1 H 0.67 0.02 1 771 93 ILE CA C 64.4 0.2 1 772 93 ILE CB C 38.8 0.2 1 773 93 ILE CG1 C 28.4 0.2 1 774 93 ILE CG2 C 16.7 0.2 1 775 93 ILE CD1 C 14.2 0.2 1 776 93 ILE N N 120.5 0.2 1 777 94 ALA H H 8.14 0.02 1 778 94 ALA HA H 3.73 0.02 1 779 94 ALA HB H 1.48 0.02 1 780 94 ALA C C 179.7 0.2 1 781 94 ALA CA C 55.4 0.2 1 782 94 ALA CB C 17.9 0.2 1 783 94 ALA N N 119.0 0.2 1 784 95 GLU H H 7.98 0.02 1 785 95 GLU HA H 4.05 0.02 1 786 95 GLU HB2 H 2.05 0.02 2 787 95 GLU HB3 H 2.16 0.02 2 788 95 GLU HG2 H 2.28 0.02 2 789 95 GLU HG3 H 2.42 0.02 2 790 95 GLU C C 179.7 0.2 1 791 95 GLU CA C 59.0 0.2 1 792 95 GLU CB C 29.7 0.2 1 793 95 GLU CG C 36.5 0.2 1 794 95 GLU N N 116.2 0.2 1 795 96 GLU H H 7.73 0.02 1 796 96 GLU HA H 4.15 0.02 1 797 96 GLU HB2 H 2.31 0.02 2 798 96 GLU HB3 H 1.80 0.02 2 799 96 GLU HG2 H 2.10 0.02 1 800 96 GLU HG3 H 2.10 0.02 1 801 96 GLU C C 177.7 0.2 1 802 96 GLU CA C 58.9 0.2 1 803 96 GLU CB C 29.4 0.2 1 804 96 GLU CG C 34.9 0.2 1 805 96 GLU N N 120.6 0.2 1 806 97 LEU H H 7.31 0.02 1 807 97 LEU HA H 4.29 0.02 1 808 97 LEU HB2 H 1.46 0.02 1 809 97 LEU HB3 H 1.46 0.02 1 810 97 LEU HG H 1.48 0.02 1 811 97 LEU HD1 H 0.45 0.02 2 812 97 LEU HD2 H 0.56 0.02 2 813 97 LEU C C 174.6 0.2 1 814 97 LEU CA C 54.0 0.2 1 815 97 LEU CB C 41.9 0.2 1 816 97 LEU CG C 26.5 0.2 1 817 97 LEU CD1 C 26.4 0.2 2 818 97 LEU CD2 C 22.6 0.2 2 819 97 LEU N N 112.9 0.2 1 820 98 GLU H H 7.67 0.02 1 821 98 GLU HA H 3.82 0.02 1 822 98 GLU HB2 H 2.04 0.02 2 823 98 GLU HB3 H 2.22 0.02 2 824 98 GLU C C 176.6 0.2 1 825 98 GLU CA C 56.4 0.2 1 826 98 GLU CB C 26.8 0.2 1 827 98 GLU CG C 36.5 0.2 1 828 98 GLU N N 118.2 0.2 1 829 99 LEU H H 8.07 0.02 1 830 99 LEU HA H 5.53 0.02 1 831 99 LEU HB2 H 1.49 0.02 1 832 99 LEU HB3 H 1.49 0.02 1 833 99 LEU HG H 1.65 0.02 1 834 99 LEU HD1 H 1.05 0.02 2 835 99 LEU HD2 H 0.67 0.02 2 836 99 LEU C C 176.6 0.2 1 837 99 LEU CA C 52.9 0.2 1 838 99 LEU CB C 41.2 0.2 1 839 99 LEU CD1 C 21.5 0.2 1 840 99 LEU CD2 C 25.7 0.2 1 841 99 LEU N N 117.1 0.2 1 842 101 PRO HA H 4.22 0.02 1 843 101 PRO HB2 H 1.96 0.02 2 844 101 PRO HB3 H 2.38 0.02 2 845 101 PRO HG2 H 2.05 0.02 2 846 101 PRO HG3 H 2.18 0.02 2 847 101 PRO HD2 H 3.86 0.02 1 848 101 PRO HD3 H 3.86 0.02 1 849 101 PRO C C 179.8 0.2 1 850 101 PRO CA C 66.6 0.2 1 851 101 PRO CB C 31.9 0.2 1 852 101 PRO CG C 27.4 0.2 1 853 101 PRO CD C 50.0 0.2 1 854 102 VAL H H 8.06 0.02 1 855 102 VAL HA H 4.31 0.02 1 856 102 VAL HB H 2.40 0.02 1 857 102 VAL HG1 H 1.04 0.02 1 858 102 VAL HG2 H 1.09 0.02 1 859 102 VAL C C 176.5 0.2 1 860 102 VAL CA C 64.0 0.2 1 861 102 VAL CB C 31.4 0.2 1 862 102 VAL CG1 C 20.9 0.2 1 863 102 VAL CG2 C 20.7 0.2 1 864 102 VAL N N 112.4 0.2 1 865 103 LYS H H 8.33 0.02 1 866 103 LYS HA H 4.20 0.02 1 867 103 LYS HB2 H 1.68 0.02 1 868 103 LYS HB3 H 1.68 0.02 1 869 103 LYS HG2 H 1.37 0.02 1 870 103 LYS HG3 H 1.37 0.02 1 871 103 LYS C C 177.1 0.2 1 872 103 LYS CA C 53.8 0.2 1 873 103 LYS CB C 33.9 0.2 1 874 103 LYS N N 117.0 0.2 1 875 104 VAL H H 7.65 0.02 1 876 104 VAL HA H 3.65 0.02 1 877 104 VAL HB H 2.25 0.02 1 878 104 VAL HG1 H 0.97 0.02 1 879 104 VAL HG2 H 1.01 0.02 1 880 104 VAL CA C 66.5 0.2 1 881 104 VAL CB C 31.6 0.2 1 882 104 VAL CG1 C 20.8 0.2 1 883 104 VAL CG2 C 23.4 0.2 1 884 104 VAL N N 123.2 0.2 1 885 105 HIS HD2 H 6.87 0.02 1 886 105 HIS HE1 H 8.20 0.02 1 887 105 HIS ND1 N 171.4 0.2 1 888 105 HIS NE2 N 225.5 0.2 1 889 105 HIS HA H 4.32 0.02 1 890 105 HIS HB2 H 3.25 0.02 1 891 105 HIS HB3 H 3.25 0.02 1 892 105 HIS C C 176.3 0.2 1 893 105 HIS CA C 59.3 0.2 1 894 105 HIS CB C 26.8 0.2 1 895 105 HIS CD2 C 129.7 0.2 1 896 106 CYS H H 7.51 0.02 1 897 106 CYS HA H 3.70 0.02 1 898 106 CYS HB2 H 2.47 0.02 1 899 106 CYS HB3 H 2.47 0.02 1 900 106 CYS C C 175.1 0.2 1 901 106 CYS CA C 62.8 0.2 1 902 106 CYS CB C 28.1 0.2 1 903 106 CYS N N 120.6 0.2 1 904 107 SER H H 7.38 0.02 1 905 107 SER HA H 3.85 0.02 1 906 107 SER HB2 H 3.46 0.02 1 907 107 SER HB3 H 3.46 0.02 1 908 107 SER HG H 5.18 0.02 1 909 107 SER C C 175.4 0.2 1 910 107 SER CA C 60.7 0.2 1 911 107 SER CB C 62.4 0.2 1 912 107 SER N N 114.2 0.2 1 913 108 ILE H H 7.13 0.02 1 914 108 ILE HA H 3.64 0.02 1 915 108 ILE HB H 1.70 0.02 1 916 108 ILE HG12 H 1.54 0.02 1 917 108 ILE HG13 H 1.54 0.02 1 918 108 ILE HG2 H 0.95 0.02 1 919 108 ILE HD1 H 0.81 0.02 1 920 108 ILE C C 176.6 0.2 1 921 108 ILE CA C 65.1 0.2 1 922 108 ILE CB C 38.7 0.2 1 923 108 ILE CG1 C 29.2 0.2 1 924 108 ILE CG2 C 16.9 0.2 1 925 108 ILE CD1 C 13.5 0.2 1 926 108 ILE N N 126.0 0.2 1 927 109 LEU H H 7.72 0.02 1 928 109 LEU HA H 4.11 0.02 1 929 109 LEU HB2 H 1.66 0.02 2 930 109 LEU HB3 H 1.89 0.02 2 931 109 LEU HG H 1.79 0.02 1 932 109 LEU HD1 H 0.80 0.02 1 933 109 LEU HD2 H 0.77 0.02 1 934 109 LEU C C 177.1 0.2 1 935 109 LEU CA C 57.4 0.2 1 936 109 LEU CB C 42.6 0.2 1 937 109 LEU CG C 25.8 0.2 1 938 109 LEU CD1 C 25.3 0.2 1 939 109 LEU CD2 C 26.4 0.2 1 940 109 LEU N N 119.3 0.2 1 941 110 ALA H H 7.00 0.02 1 942 110 ALA HA H 3.92 0.02 1 943 110 ALA HB H 1.14 0.02 1 944 110 ALA C C 178.0 0.2 1 945 110 ALA CA C 55.0 0.2 1 946 110 ALA CB C 18.3 0.2 1 947 110 ALA N N 116.8 0.2 1 948 111 GLU H H 7.44 0.02 1 949 111 GLU HA H 3.74 0.02 1 950 111 GLU HB2 H 2.31 0.02 2 951 111 GLU HB3 H 2.54 0.02 2 952 111 GLU HG2 H 2.27 0.02 2 953 111 GLU C C 178.0 0.2 1 954 111 GLU CA C 59.5 0.2 1 955 111 GLU CB C 29.7 0.2 1 956 111 GLU CG C 36.0 0.2 1 957 111 GLU N N 117.8 0.2 1 958 112 ASP H H 8.87 0.02 1 959 112 ASP HA H 4.33 0.02 1 960 112 ASP HB2 H 2.51 0.02 2 961 112 ASP HB3 H 2.97 0.02 2 962 112 ASP C C 179.9 0.2 1 963 112 ASP CA C 57.2 0.2 1 964 112 ASP CB C 39.6 0.2 1 965 112 ASP N N 119.6 0.2 1 966 113 ALA H H 8.98 0.02 1 967 113 ALA HA H 3.82 0.02 1 968 113 ALA HB H 1.45 0.02 1 969 113 ALA C C 179.4 0.2 1 970 113 ALA CA C 55.8 0.2 1 971 113 ALA CB C 18.5 0.2 1 972 113 ALA N N 124.3 0.2 1 973 114 ILE H H 7.95 0.02 1 974 114 ILE HA H 3.95 0.02 1 975 114 ILE HB H 1.89 0.02 1 976 114 ILE HG12 H 1.14 0.02 2 977 114 ILE HG13 H 1.42 0.02 2 978 114 ILE HG2 H 1.04 0.02 1 979 114 ILE HD1 H 0.81 0.02 1 980 114 ILE C C 177.4 0.2 1 981 114 ILE CA C 62.5 0.2 1 982 114 ILE CB C 37.3 0.2 1 983 114 ILE CG1 C 29.5 0.2 1 984 114 ILE CG2 C 19.3 0.2 1 985 114 ILE CD1 C 13.9 0.2 1 986 114 ILE N N 117.9 0.2 1 987 115 LYS H H 7.92 0.02 1 988 115 LYS HA H 3.91 0.02 1 989 115 LYS HB2 H 1.91 0.02 1 990 115 LYS HB3 H 1.91 0.02 1 991 115 LYS HG2 H 1.48 0.02 2 992 115 LYS HG3 H 1.90 0.02 2 993 115 LYS HD2 H 1.75 0.02 1 994 115 LYS HD3 H 1.75 0.02 1 995 115 LYS HE2 H 3.08 0.02 1 996 115 LYS HE3 H 3.08 0.02 1 997 115 LYS C C 180.0 0.2 1 998 115 LYS CA C 60.8 0.2 1 999 115 LYS CB C 32.4 0.2 1 1000 115 LYS CG C 27.0 0.2 1 1001 115 LYS CD C 29.5 0.2 1 1002 115 LYS CE C 42.5 0.2 1 1003 115 LYS N N 121.3 0.2 1 1004 116 ALA H H 8.38 0.02 1 1005 116 ALA HA H 4.29 0.02 1 1006 116 ALA HB H 1.54 0.02 1 1007 116 ALA C C 180.0 0.2 1 1008 116 ALA CA C 54.8 0.2 1 1009 116 ALA CB C 18.2 0.2 1 1010 116 ALA N N 122.2 0.2 1 1011 117 ALA H H 8.58 0.02 1 1012 117 ALA HA H 3.88 0.02 1 1013 117 ALA HB H 1.42 0.02 1 1014 117 ALA C C 179.7 0.2 1 1015 117 ALA CA C 55.5 0.2 1 1016 117 ALA CB C 18.2 0.2 1 1017 117 ALA N N 124.8 0.2 1 1018 118 ILE H H 8.36 0.02 1 1019 118 ILE HA H 3.53 0.02 1 1020 118 ILE HB H 1.87 0.02 1 1021 118 ILE HG12 H 1.70 0.02 2 1022 118 ILE HG13 H 1.97 0.02 2 1023 118 ILE HG2 H 0.98 0.02 1 1024 118 ILE HD1 H 0.82 0.02 1 1025 118 ILE C C 177.4 0.2 1 1026 118 ILE CA C 66.5 0.2 1 1027 118 ILE CB C 38.6 0.2 1 1028 118 ILE CG1 C 29.5 0.2 1 1029 118 ILE CG2 C 17.4 0.2 1 1030 118 ILE CD1 C 14.6 0.2 1 1031 118 ILE N N 118.4 0.2 1 1032 119 ALA H H 8.06 0.02 1 1033 119 ALA HA H 4.11 0.02 1 1034 119 ALA HB H 1.54 0.02 1 1035 119 ALA C C 180.6 0.2 1 1036 119 ALA CA C 55.4 0.2 1 1037 119 ALA CB C 18.0 0.2 1 1038 119 ALA N N 121.3 0.2 1 1039 120 ASP H H 8.10 0.02 1 1040 120 ASP HA H 4.48 0.02 1 1041 120 ASP HB2 H 2.90 0.02 2 1042 120 ASP HB3 H 2.96 0.02 2 1043 120 ASP C C 177.3 0.2 1 1044 120 ASP CA C 57.8 0.2 1 1045 120 ASP CB C 43.9 0.2 1 1046 120 ASP N N 119.9 0.2 1 1047 121 TYR H H 8.08 0.02 1 1048 121 TYR HA H 3.98 0.02 1 1049 121 TYR HB2 H 2.87 0.02 2 1050 121 TYR HB3 H 3.19 0.02 2 1051 121 TYR HD1 H 6.75 0.02 1 1052 121 TYR HD2 H 6.75 0.02 1 1053 121 TYR HE1 H 6.76 0.02 1 1054 121 TYR HE2 H 6.76 0.02 1 1055 121 TYR C C 177.8 0.2 1 1056 121 TYR CA C 62.0 0.2 1 1057 121 TYR CB C 37.9 0.2 1 1058 121 TYR CD1 C 132.5 0.2 1 1059 121 TYR CD2 C 132.5 0.2 1 1060 121 TYR CE1 C 118.5 0.2 1 1061 121 TYR CE2 C 118.5 0.2 1 1062 121 TYR N N 118.5 0.2 1 1063 122 LYS H H 8.83 0.02 1 1064 122 LYS HA H 3.55 0.02 1 1065 122 LYS HB2 H 1.92 0.02 2 1066 122 LYS HD2 H 1.80 0.02 2 1067 122 LYS HE2 H 3.00 0.02 2 1068 122 LYS C C 179.9 0.2 1 1069 122 LYS CA C 60.4 0.2 1 1070 122 LYS CB C 32.3 0.2 1 1071 122 LYS CG C 26.6 0.2 1 1072 122 LYS CD C 33.1 0.2 1 1073 122 LYS CE C 41.9 0.2 1 1074 122 LYS N N 118.5 0.2 1 1075 123 ALA H H 8.15 0.02 1 1076 123 ALA HA H 4.12 0.02 1 1077 123 ALA HB H 1.56 0.02 1 1078 123 ALA C C 180.5 0.2 1 1079 123 ALA CA C 54.6 0.2 1 1080 123 ALA CB C 17.9 0.2 1 1081 123 ALA N N 122.4 0.2 1 1082 124 LYS H H 7.82 0.02 1 1083 124 LYS HA H 4.00 0.02 1 1084 124 LYS C C 178.9 0.2 1 1085 124 LYS CA C 59.0 0.2 1 1086 124 LYS CB C 33.2 0.2 1 1087 124 LYS N N 118.3 0.2 1 1088 125 GLN H H 7.59 0.02 1 1089 125 GLN HA H 3.94 0.02 1 1090 125 GLN HB2 H 2.10 0.02 1 1091 125 GLN HB3 H 2.10 0.02 1 1092 125 GLN HG2 H 1.91 0.02 1 1093 125 GLN HG3 H 1.91 0.02 1 1094 125 GLN HE21 H 6.95 0.02 2 1095 125 GLN HE22 H 6.64 0.02 2 1096 125 GLN C C 177.4 0.2 1 1097 125 GLN CA C 56.0 0.2 1 1098 125 GLN CB C 28.2 0.2 1 1099 125 GLN CG C 32.8 0.2 1 1100 125 GLN N N 116.3 0.2 1 1101 125 GLN NE2 N 117.4 0.2 1 1102 126 GLY H H 7.90 0.02 1 1103 126 GLY HA2 H 3.92 0.02 1 1104 126 GLY HA3 H 3.92 0.02 1 1105 126 GLY C C 174.8 0.2 1 1106 126 GLY CA C 45.8 0.2 1 1107 126 GLY N N 107.0 0.2 1 1108 127 LEU H H 7.78 0.02 1 1109 127 LEU HA H 4.23 0.02 1 1110 127 LEU HB2 H 1.55 0.02 1 1111 127 LEU HB3 H 1.55 0.02 1 1112 127 LEU HG H 1.60 0.02 1 1113 127 LEU HD1 H 0.89 0.02 1 1114 127 LEU HD2 H 0.82 0.02 1 1115 127 LEU C C 177.8 0.2 1 1116 127 LEU CA C 55.6 0.2 1 1117 127 LEU CB C 42.5 0.2 1 1118 127 LEU CG C 27.1 0.2 1 1119 127 LEU CD1 C 25.0 0.2 1 1120 127 LEU CD2 C 22.9 0.2 1 1121 127 LEU N N 120.6 0.2 1 1122 128 GLU H H 8.14 0.02 1 1123 128 GLU HA H 4.13 0.02 1 1124 128 GLU HB2 H 1.84 0.02 2 1125 128 GLU HB3 H 1.88 0.02 2 1126 128 GLU HG2 H 2.10 0.02 2 1127 128 GLU HG3 H 2.15 0.02 2 1128 128 GLU C C 176.4 0.2 1 1129 128 GLU CA C 56.8 0.2 1 1130 128 GLU CB C 30.0 0.2 1 1131 128 GLU CG C 35.9 0.2 1 1132 128 GLU N N 119.5 0.2 1 1133 129 HIS H H 8.18 0.02 1 1134 129 HIS HA H 4.54 0.02 1 1135 129 HIS HB2 H 3.03 0.02 1 1136 129 HIS HB3 H 3.03 0.02 1 1137 129 HIS C C 173.8 0.2 1 1138 129 HIS N N 118.8 0.2 1 1139 129 HIS CA C 55.9 0.2 1 1140 129 HIS CB C 29.9 0.2 1 1141 130 HIS H H 8.20 0.02 1 1142 130 HIS HA H 4.42 0.02 1 1143 130 HIS HB2 H 3.03 0.02 2 1144 130 HIS HB3 H 3.09 0.02 2 1145 130 HIS CA C 57.2 0.2 1 1146 130 HIS N N 125.3 0.2 1 1147 130 HIS CB C 30.1 0.2 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _PubMed_ID 12565051 _Citation_full ; 1: Schwieters CD, Kuszewski JJ, Tjandra N, Marius Clore G. J Magn Reson. 2003 Jan;160(1):65-73. ; save_