data_6448 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the hypothetical protein ytfP from Escherichia coli. Northeast Structural Genomics target ER111. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini J. M. . 2 Huang Y. J. . 3 Swapna G. V.T. . 4 Paranji R. K. . 5 Xiao R. . . 6 Shastry R. . . 7 Acton T. B. . 8 Cort J. R. . 9 Kennedy M. A. . 10 Montelione G. T. . stop_ _BMRB_accession_number 6448 _BMRB_flat_file_name bmr6448.str _Entry_type new _Submission_date 2004-12-28 _Accession_date 2004-12-28 _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' 671 '13C chemical shifts' 508 '15N chemical shifts' 127 'coupling constants' 61 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of the hypothetical protein ytfP from Escherichia coli. Northeast Structural Genomics target ER111. ; _Citation_status submitted _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini J. M. . 2 Huang Y. J. . 3 Swapna G. V.T. . 4 Paranji R. K. . 5 Xiao R. . . 6 Shastry R. . . 7 Acton T. B. . 8 Cort J. R. . 9 Kennedy M. A. . 10 Montelione G. T. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "ER111" "NMR structure" "AUTOSTRUCTURE" "Northeast Structural Genomics Consortium" "NESG" "Protein Structure Initiative" "PSI" "Structural Genomics" stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name "Hypothetical UPF0131 protein ytfP" _Abbreviation_common "Hypothetical UPF0131 protein ytfP" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Hypothetical UPF0131 protein ytfP" $ytfP stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1XHS ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_ytfP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Hypothetical UPF0131 protein ytfP" _Name_variant . _Abbreviation_common "Hypothetical UPF0131 protein ytfP" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MRIFVYGSLRHKQGNSHWMT NAQLLGDFSIDNYQLYSLGH YPGAVPGNGTVHGEVYRIDN ATLAELDALRTRGGEYARQL IQTPYGSAWMYVYQRPVDGL KLIESGDWLDRDKLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ILE 4 PHE 5 VAL 6 TYR 7 GLY 8 SER 9 LEU 10 ARG 11 HIS 12 LYS 13 GLN 14 GLY 15 ASN 16 SER 17 HIS 18 TRP 19 MET 20 THR 21 ASN 22 ALA 23 GLN 24 LEU 25 LEU 26 GLY 27 ASP 28 PHE 29 SER 30 ILE 31 ASP 32 ASN 33 TYR 34 GLN 35 LEU 36 TYR 37 SER 38 LEU 39 GLY 40 HIS 41 TYR 42 PRO 43 GLY 44 ALA 45 VAL 46 PRO 47 GLY 48 ASN 49 GLY 50 THR 51 VAL 52 HIS 53 GLY 54 GLU 55 VAL 56 TYR 57 ARG 58 ILE 59 ASP 60 ASN 61 ALA 62 THR 63 LEU 64 ALA 65 GLU 66 LEU 67 ASP 68 ALA 69 LEU 70 ARG 71 THR 72 ARG 73 GLY 74 GLY 75 GLU 76 TYR 77 ALA 78 ARG 79 GLN 80 LEU 81 ILE 82 GLN 83 THR 84 PRO 85 TYR 86 GLY 87 SER 88 ALA 89 TRP 90 MET 91 TYR 92 VAL 93 TYR 94 GLN 95 ARG 96 PRO 97 VAL 98 ASP 99 GLY 100 LEU 101 LYS 102 LEU 103 ILE 104 GLU 105 SER 106 GLY 107 ASP 108 TRP 109 LEU 110 ASP 111 ARG 112 ASP 113 LYS 114 LEU 115 GLU 116 HIS 117 HIS 118 HIS 119 HIS 120 HIS 121 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 $ytfP "E. coli" 562 Eubacteria . Escherichia coli 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 $ytfP '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 $ytfP 1.3 mM "[U-13C; U-15N]" NH4OAC 20 mM . CACL2 5 mM . NaCL 0.1 M . DTT 10 mM . NAN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ytfP 1.3 mM "[U-13C; U-15N]" NH4OAC 20 mM . CACL2 5 mM . NaCL 0.1 M . DTT 10 mM . NAN3 0.02 % . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ytfP 1.1 mM "[U-5% 13C; U-15N]" NH4OAC 20 mM . CACL2 5 mM . NaCL 0.1 M . DTT 10 mM . NAN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_AUTOSTRUCTURE_2.1.0,_XPLOR-NIH_2.0.6,_CNS _Saveframe_category software _Name "AUTOSTRUCTURE 2.1.0, XPLOR-NIH 2.0.6, CNS" _Version 1.1 loop_ _Task refinement stop_ _Details ; HUANG, MONTELIONE (AUTOSTRUCTURE), SCHWIETERS, CLORE (XPLOR-NIH), BRUNGER (CNS) ; save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task "structure solution" stop_ save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.0 loop_ _Task "structure solution" stop_ save_ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 2.3 loop_ _Task "structure solution" stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.91 loop_ _Task "structure solution" stop_ save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 1.14 loop_ _Task "structure solution" stop_ save_ save_HYPER _Saveframe_category software _Name HYPER _Version 3.2 loop_ _Task "structure solution" stop_ save_ save_PDBSTAT _Saveframe_category software _Name PDBSTAT _Version 3.27 loop_ _Task "structure solution" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-SEPARATED NOESY 3D 13C-SEPARATED NOESY 4D 13C-SEPARATED NOESY HNHA HIGH RESOLUTION CH-HSQC BACKBONE TR EXPTS TOCSYS HCCH COSY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH temperature 293 . K 'ionic strength' 100 . mM pressure 1 . atm 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 (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Hypothetical UPF0131 protein ytfP" 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 HA H 4.401 0.02 1 2 1 MET HB2 H 2.327 0.02 1 3 1 MET HB3 H 2.327 0.02 1 4 1 MET HG2 H 2.732 0.02 1 5 1 MET HG3 H 2.732 0.02 1 6 1 MET HE H 2.102 0.02 1 7 1 MET C C 171.884 0.15 1 8 1 MET CA C 55.182 0.15 1 9 1 MET CB C 32.898 0.15 1 10 1 MET CG C 31.365 0.15 1 11 1 MET CE C 17.025 0.15 1 12 2 ARG H H 9.020 0.02 1 13 2 ARG HA H 5.832 0.02 1 14 2 ARG HB2 H 2.118 0.02 2 15 2 ARG HB3 H 1.471 0.02 2 16 2 ARG HG2 H 1.410 0.02 2 17 2 ARG HG3 H 1.556 0.02 2 18 2 ARG HD2 H 3.256 0.02 2 19 2 ARG HD3 H 2.334 0.02 2 20 2 ARG HE H 7.591 0.02 1 21 2 ARG C C 175.031 0.15 1 22 2 ARG CA C 54.859 0.15 1 23 2 ARG CB C 34.091 0.15 1 24 2 ARG CG C 28.665 0.15 1 25 2 ARG CD C 43.074 0.15 1 26 2 ARG N N 120.528 0.15 1 27 2 ARG NE N 83.197 0.15 1 28 3 ILE H H 9.442 0.02 1 29 3 ILE HA H 5.407 0.02 1 30 3 ILE HB H 1.715 0.02 1 31 3 ILE HG12 H 1.142 0.02 2 32 3 ILE HG13 H 1.746 0.02 2 33 3 ILE HG2 H 1.116 0.02 1 34 3 ILE HD1 H 0.804 0.02 1 35 3 ILE C C 171.762 0.15 1 36 3 ILE CA C 58.481 0.15 1 37 3 ILE CB C 43.382 0.15 1 38 3 ILE CG1 C 27.991 0.15 1 39 3 ILE CG2 C 17.102 0.15 1 40 3 ILE CD1 C 14.968 0.15 1 41 3 ILE N N 118.219 0.15 1 42 4 PHE H H 9.506 0.02 1 43 4 PHE HA H 5.569 0.02 1 44 4 PHE HB2 H 3.018 0.02 2 45 4 PHE HB3 H 2.705 0.02 2 46 4 PHE HD1 H 7.227 0.02 1 47 4 PHE HD2 H 7.227 0.02 1 48 4 PHE HE1 H 7.176 0.02 1 49 4 PHE HE2 H 7.176 0.02 1 50 4 PHE HZ H 7.197 0.02 1 51 4 PHE C C 173.110 0.15 1 52 4 PHE CA C 55.429 0.15 1 53 4 PHE CB C 41.623 0.15 1 54 4 PHE CD1 C 130.591 0.15 1 55 4 PHE CE1 C 129.907 0.15 1 56 4 PHE CD2 C 130.591 0.15 1 57 4 PHE CE2 C 129.907 0.15 1 58 4 PHE CZ C 127.732 0.15 1 59 4 PHE N N 128.986 0.15 1 60 5 VAL H H 9.110 0.02 1 61 5 VAL HA H 4.497 0.02 1 62 5 VAL HB H 2.167 0.02 1 63 5 VAL HG1 H 0.764 0.02 1 64 5 VAL HG2 H 0.937 0.02 1 65 5 VAL C C 174.505 0.15 1 66 5 VAL CA C 59.153 0.15 1 67 5 VAL CB C 34.092 0.15 1 68 5 VAL CG1 C 22.744 0.15 1 69 5 VAL CG2 C 19.706 0.15 1 70 5 VAL N N 119.916 0.15 1 71 6 TYR H H 7.693 0.02 1 72 6 TYR HA H 5.033 0.02 1 73 6 TYR HB2 H 3.297 0.02 2 74 6 TYR HB3 H 2.125 0.02 2 75 6 TYR HD1 H 6.729 0.02 1 76 6 TYR HD2 H 6.729 0.02 1 77 6 TYR C C 175.272 0.15 1 78 6 TYR CA C 55.323 0.15 1 79 6 TYR CB C 40.120 0.15 1 80 6 TYR CD1 C 132.835 0.15 1 81 6 TYR CD2 C 132.835 0.15 1 82 6 TYR N N 116.954 0.15 1 83 7 GLY H H 7.527 0.02 1 84 7 GLY HA2 H 4.073 0.02 2 85 7 GLY HA3 H 4.096 0.02 2 86 7 GLY C C 174.019 0.15 1 87 7 GLY CA C 45.035 0.15 1 88 7 GLY N N 115.535 0.15 1 89 8 SER H H 8.319 0.02 1 90 8 SER HA H 4.222 0.02 1 91 8 SER HB2 H 3.926 0.02 1 92 8 SER HB3 H 3.926 0.02 1 93 8 SER C C 174.649 0.15 1 94 8 SER CA C 60.794 0.15 1 95 8 SER CB C 63.395 0.15 1 96 8 SER N N 120.967 0.15 1 97 9 LEU H H 7.789 0.02 1 98 9 LEU HA H 4.192 0.02 1 99 9 LEU HB2 H 1.303 0.02 2 100 9 LEU HB3 H 0.922 0.02 2 101 9 LEU HG H 1.196 0.02 1 102 9 LEU HD1 H 0.159 0.02 1 103 9 LEU HD2 H 0.179 0.02 1 104 9 LEU C C 177.308 0.15 1 105 9 LEU CA C 55.767 0.15 1 106 9 LEU CB C 40.479 0.15 1 107 9 LEU CG C 26.832 0.15 1 108 9 LEU CD1 C 25.147 0.15 1 109 9 LEU CD2 C 21.805 0.15 1 110 9 LEU N N 120.260 0.15 1 111 10 ARG H H 7.679 0.02 1 112 10 ARG HA H 4.113 0.02 1 113 10 ARG HB2 H 1.659 0.02 2 114 10 ARG HB3 H 2.112 0.02 2 115 10 ARG HG2 H 1.877 0.02 2 116 10 ARG HG3 H 1.473 0.02 2 117 10 ARG HD2 H 3.427 0.02 2 118 10 ARG HD3 H 3.009 0.02 2 119 10 ARG C C 177.210 0.15 1 120 10 ARG CA C 57.837 0.15 1 121 10 ARG CB C 31.578 0.15 1 122 10 ARG CG C 28.292 0.15 1 123 10 ARG CD C 44.477 0.15 1 124 10 ARG N N 115.407 0.15 1 125 12 LYS HA H 4.032 0.02 1 126 12 LYS HB2 H 1.918 0.02 2 127 12 LYS HB3 H 1.743 0.02 2 128 12 LYS HG2 H 1.308 0.02 1 129 12 LYS HG3 H 1.308 0.02 1 130 12 LYS HD2 H 1.653 0.02 1 131 12 LYS HD3 H 1.653 0.02 1 132 12 LYS HE2 H 2.994 0.02 1 133 12 LYS HE3 H 2.994 0.02 1 134 12 LYS C C 174.226 0.15 1 135 12 LYS CA C 57.442 0.15 1 136 12 LYS CB C 31.799 0.15 1 137 12 LYS CD C 29.262 0.15 1 138 12 LYS CE C 42.312 0.15 1 139 12 LYS CG C 25.514 0.15 1 140 13 GLN HA H 4.410 0.02 1 141 13 GLN HB2 H 2.145 0.02 1 142 13 GLN HB3 H 2.145 0.02 1 143 13 GLN HG2 H 2.362 0.02 1 144 13 GLN HG3 H 2.362 0.02 1 145 13 GLN HE21 H 7.499 0.02 1 146 13 GLN HE22 H 6.923 0.02 1 147 13 GLN C C 176.209 0.15 1 148 13 GLN CA C 55.691 0.15 1 149 13 GLN CB C 29.351 0.15 1 150 13 GLN CG C 34.062 0.15 1 151 13 GLN NE2 N 113.274 0.15 1 152 14 GLY H H 8.310 0.02 1 153 14 GLY HA2 H 4.012 0.02 2 154 14 GLY HA3 H 3.831 0.02 2 155 14 GLY C C 173.786 0.15 1 156 14 GLY CA C 45.881 0.15 1 157 14 GLY N N 108.687 0.15 1 158 15 ASN H H 8.236 0.02 1 159 15 ASN HA H 4.791 0.02 1 160 15 ASN HB2 H 2.780 0.02 1 161 15 ASN HB3 H 2.780 0.02 1 162 15 ASN HD21 H 6.950 0.02 2 163 15 ASN HD22 H 7.550 0.02 2 164 15 ASN C C 175.358 0.15 1 165 15 ASN CA C 52.877 0.15 1 166 15 ASN CB C 38.919 0.15 1 167 15 ASN N N 118.592 0.15 1 168 15 ASN ND2 N 112.900 0.15 1 169 16 SER H H 8.381 0.02 1 170 16 SER HA H 4.229 0.02 1 171 16 SER HB2 H 3.852 0.02 1 172 16 SER HB3 H 3.852 0.02 1 173 16 SER C C 175.974 0.15 1 174 16 SER CA C 60.221 0.15 1 175 16 SER CB C 63.434 0.15 1 176 16 SER N N 116.228 0.15 1 177 17 HIS H H 8.677 0.02 1 178 17 HIS HA H 4.418 0.02 1 179 17 HIS HB2 H 3.191 0.02 1 180 17 HIS HB3 H 3.191 0.02 1 181 17 HIS HD2 H 7.057 0.02 1 182 17 HIS C C 176.178 0.15 1 183 17 HIS CA C 57.959 0.15 1 184 17 HIS CB C 28.349 0.15 1 185 17 HIS CD2 C 118.233 0.15 1 186 17 HIS N N 121.389 0.15 1 187 18 TRP H H 7.997 0.02 1 188 18 TRP HA H 4.343 0.02 1 189 18 TRP HB2 H 3.109 0.02 1 190 18 TRP HB3 H 3.109 0.02 1 191 18 TRP HD1 H 6.925 0.02 1 192 18 TRP HE1 H 9.497 0.02 1 193 18 TRP HE3 H 7.254 0.02 1 194 18 TRP HZ2 H 6.664 0.02 1 195 18 TRP HZ3 H 6.718 0.02 1 196 18 TRP HH2 H 6.668 0.02 1 197 18 TRP C C 176.581 0.15 1 198 18 TRP CA C 58.973 0.15 1 199 18 TRP CB C 29.613 0.15 1 200 18 TRP CD1 C 125.465 0.15 1 201 18 TRP CE3 C 118.872 0.15 1 202 18 TRP CZ2 C 113.014 0.15 1 203 18 TRP CZ3 C 119.947 0.15 1 204 18 TRP CH2 C 122.461 0.15 1 205 18 TRP N N 120.339 0.15 1 206 18 TRP NE1 N 128.019 0.15 1 207 19 MET H H 7.859 0.02 1 208 19 MET HE H 1.665 0.02 1 209 19 MET CA C 56.758 0.15 1 210 19 MET CB C 32.153 0.15 1 211 19 MET CE C 16.511 0.15 1 212 19 MET N N 115.203 0.15 1 213 20 THR H H 7.769 0.02 1 214 20 THR HA H 4.048 0.02 1 215 20 THR HB H 4.113 0.02 1 216 20 THR HG2 H 1.189 0.02 1 217 20 THR C C 175.078 0.15 1 218 20 THR CA C 64.681 0.15 1 219 20 THR CB C 69.384 0.15 1 220 20 THR CG2 C 21.549 0.15 1 221 20 THR N N 113.245 0.15 1 222 21 ASN H H 8.082 0.02 1 223 21 ASN HA H 4.748 0.02 1 224 21 ASN HB2 H 2.833 0.02 2 225 21 ASN HB3 H 2.577 0.02 2 226 21 ASN HD21 H 6.865 0.02 2 227 21 ASN HD22 H 7.577 0.02 2 228 21 ASN C C 174.287 0.15 1 229 21 ASN CA C 53.851 0.15 1 230 21 ASN CB C 39.607 0.15 1 231 21 ASN N N 118.027 0.15 1 232 21 ASN ND2 N 113.713 0.15 1 233 22 ALA H H 7.641 0.02 1 234 22 ALA HA H 4.652 0.02 1 235 22 ALA HB H 0.641 0.02 1 236 22 ALA C C 176.805 0.15 1 237 22 ALA CA C 51.964 0.15 1 238 22 ALA CB C 20.294 0.15 1 239 22 ALA N N 123.308 0.15 1 240 23 GLN H H 8.540 0.02 1 241 23 GLN HA H 4.713 0.02 1 242 23 GLN HB2 H 2.009 0.02 1 243 23 GLN HB3 H 2.009 0.02 1 244 23 GLN HG2 H 2.309 0.02 2 245 23 GLN HG3 H 2.223 0.02 2 246 23 GLN HE21 H 7.521 0.02 1 247 23 GLN HE22 H 6.810 0.02 1 248 23 GLN C C 175.041 0.15 1 249 23 GLN CA C 54.212 0.15 1 250 23 GLN CB C 30.946 0.15 1 251 23 GLN CG C 33.352 0.15 1 252 23 GLN N N 120.544 0.15 1 253 23 GLN NE2 N 112.381 0.15 1 254 24 LEU H H 8.995 0.02 1 255 24 LEU HA H 3.431 0.02 1 256 24 LEU HB2 H 1.682 0.02 2 257 24 LEU HB3 H 1.219 0.02 2 258 24 LEU HG H 0.948 0.02 1 259 24 LEU HD1 H 0.313 0.02 1 260 24 LEU HD2 H 0.782 0.02 1 261 24 LEU C C 176.279 0.15 1 262 24 LEU CA C 56.283 0.15 1 263 24 LEU CB C 41.605 0.15 1 264 24 LEU CG C 26.916 0.15 1 265 24 LEU CD1 C 21.528 0.15 1 266 24 LEU CD2 C 25.947 0.15 1 267 24 LEU N N 129.402 0.15 1 268 25 LEU H H 9.142 0.02 1 269 25 LEU HA H 4.335 0.02 1 270 25 LEU HB2 H 0.825 0.02 2 271 25 LEU HB3 H 0.686 0.02 2 272 25 LEU HG H 1.508 0.02 1 273 25 LEU HD1 H 0.717 0.02 1 274 25 LEU HD2 H 0.709 0.02 1 275 25 LEU C C 176.659 0.15 1 276 25 LEU CA C 55.143 0.15 1 277 25 LEU CB C 40.809 0.15 1 278 25 LEU CG C 26.369 0.15 1 279 25 LEU CD1 C 26.346 0.15 1 280 25 LEU CD2 C 21.669 0.15 1 281 25 LEU N N 128.114 0.15 1 282 26 GLY H H 6.697 0.02 1 283 26 GLY HA2 H 4.502 0.02 2 284 26 GLY HA3 H 3.727 0.02 2 285 26 GLY C C 171.385 0.15 1 286 26 GLY CA C 44.748 0.15 1 287 26 GLY N N 102.307 0.15 1 288 27 ASP H H 8.676 0.02 1 289 27 ASP HA H 5.314 0.02 1 290 27 ASP HB2 H 2.917 0.02 2 291 27 ASP HB3 H 2.826 0.02 2 292 27 ASP C C 176.901 0.15 1 293 27 ASP CA C 54.320 0.15 1 294 27 ASP CB C 42.776 0.15 1 295 27 ASP N N 118.791 0.15 1 296 28 PHE H H 8.757 0.02 1 297 28 PHE HA H 5.042 0.02 1 298 28 PHE HB2 H 3.640 0.02 2 299 28 PHE HB3 H 2.591 0.02 2 300 28 PHE HD1 H 6.867 0.02 1 301 28 PHE HD2 H 6.867 0.02 1 302 28 PHE HE1 H 7.188 0.02 1 303 28 PHE HE2 H 7.188 0.02 1 304 28 PHE HZ H 7.351 0.02 1 305 28 PHE C C 171.927 0.15 1 306 28 PHE CA C 57.925 0.15 1 307 28 PHE CB C 42.791 0.15 1 308 28 PHE CD1 C 129.067 0.15 1 309 28 PHE CD2 C 129.067 0.15 1 310 28 PHE CE2 C 131.227 0.15 1 311 28 PHE CE1 C 131.227 0.15 1 312 28 PHE CZ C 129.353 0.15 1 313 28 PHE N N 119.778 0.15 1 314 29 SER H H 7.026 0.02 1 315 29 SER HA H 5.241 0.02 1 316 29 SER HB2 H 3.277 0.02 1 317 29 SER HB3 H 3.277 0.02 1 318 29 SER C C 170.616 0.15 1 319 29 SER CA C 56.520 0.15 1 320 29 SER CB C 64.468 0.15 1 321 29 SER N N 122.559 0.15 1 322 30 ILE H H 8.588 0.02 1 323 30 ILE HA H 4.129 0.02 1 324 30 ILE HB H 1.070 0.02 1 325 30 ILE HG12 H 1.683 0.02 2 326 30 ILE HG13 H 1.448 0.02 2 327 30 ILE HG2 H 0.675 0.02 1 328 30 ILE HD1 H 0.838 0.02 1 329 30 ILE C C 172.957 0.15 1 330 30 ILE CA C 58.001 0.15 1 331 30 ILE CB C 41.216 0.15 1 332 30 ILE CG1 C 28.728 0.15 1 333 30 ILE CG2 C 16.560 0.15 1 334 30 ILE CD1 C 15.278 0.15 1 335 30 ILE N N 122.486 0.15 1 336 31 ASP H H 8.118 0.02 1 337 31 ASP HA H 5.182 0.02 1 338 31 ASP HB2 H 2.688 0.02 2 339 31 ASP HB3 H 2.556 0.02 2 340 31 ASP C C 175.946 0.15 1 341 31 ASP CA C 54.121 0.15 1 342 31 ASP CB C 42.400 0.15 1 343 31 ASP N N 125.729 0.15 1 344 32 ASN H H 8.672 0.02 1 345 32 ASN HA H 4.747 0.02 1 346 32 ASN HB2 H 3.048 0.02 2 347 32 ASN HB3 H 2.878 0.02 2 348 32 ASN HD21 H 7.430 0.02 1 349 32 ASN HD22 H 6.970 0.02 1 350 32 ASN C C 176.347 0.15 1 351 32 ASN CA C 55.253 0.15 1 352 32 ASN CB C 36.801 0.15 1 353 32 ASN N N 113.009 0.15 1 354 32 ASN ND2 N 114.749 0.15 1 355 33 TYR H H 7.527 0.02 1 356 33 TYR HA H 4.921 0.02 1 357 33 TYR HB2 H 2.517 0.02 2 358 33 TYR HB3 H 2.226 0.02 2 359 33 TYR HD1 H 6.744 0.02 1 360 33 TYR HD2 H 6.744 0.02 1 361 33 TYR HE1 H 6.634 0.02 1 362 33 TYR HE2 H 6.634 0.02 1 363 33 TYR C C 172.881 0.15 1 364 33 TYR CA C 58.199 0.15 1 365 33 TYR CB C 43.962 0.15 1 366 33 TYR CD1 C 131.393 0.15 1 367 33 TYR CD2 C 131.393 0.15 1 368 33 TYR CE1 C 116.132 0.15 1 369 33 TYR CE2 C 116.132 0.15 1 370 33 TYR N N 116.172 0.15 1 371 34 GLN H H 9.141 0.02 1 372 34 GLN HA H 4.278 0.02 1 373 34 GLN HB2 H 1.766 0.02 2 374 34 GLN HB3 H 1.602 0.02 2 375 34 GLN HG2 H 2.086 0.02 2 376 34 GLN HG3 H 1.700 0.02 2 377 34 GLN HE21 H 7.552 0.02 2 378 34 GLN HE22 H 7.081 0.02 2 379 34 GLN C C 174.152 0.15 1 380 34 GLN CA C 53.540 0.15 1 381 34 GLN CB C 34.123 0.15 1 382 34 GLN CG C 34.928 0.15 1 383 34 GLN N N 114.103 0.15 1 384 34 GLN NE2 N 113.990 0.15 1 385 35 LEU H H 8.995 0.02 1 386 35 LEU HA H 4.736 0.02 1 387 35 LEU HB2 H 2.124 0.02 2 388 35 LEU HB3 H 1.261 0.02 2 389 35 LEU HG H 1.445 0.02 1 390 35 LEU HD1 H 0.819 0.02 1 391 35 LEU HD2 H 0.965 0.02 1 392 35 LEU C C 173.398 0.15 1 393 35 LEU CA C 53.343 0.15 1 394 35 LEU CB C 46.038 0.15 1 395 35 LEU CG C 26.281 0.15 1 396 35 LEU CD1 C 26.313 0.15 1 397 35 LEU CD2 C 26.273 0.15 1 398 35 LEU N N 122.245 0.15 1 399 36 TYR H H 8.770 0.02 1 400 36 TYR HA H 5.050 0.02 1 401 36 TYR HB2 H 2.608 0.02 2 402 36 TYR HB3 H 2.456 0.02 2 403 36 TYR HD1 H 6.765 0.02 1 404 36 TYR HD2 H 6.765 0.02 1 405 36 TYR HE1 H 6.665 0.02 1 406 36 TYR HE2 H 6.665 0.02 1 407 36 TYR C C 176.240 0.15 1 408 36 TYR CA C 56.986 0.15 1 409 36 TYR CB C 41.855 0.15 1 410 36 TYR CD1 C 131.243 0.15 1 411 36 TYR CD2 C 131.243 0.15 1 412 36 TYR CE1 C 117.187 0.15 1 413 36 TYR CE2 C 117.187 0.15 1 414 36 TYR N N 122.858 0.15 1 415 37 SER H H 9.142 0.02 1 416 37 SER HA H 4.462 0.02 1 417 37 SER HB2 H 4.122 0.02 2 418 37 SER HB3 H 3.959 0.02 2 419 37 SER C C 175.060 0.15 1 420 37 SER CA C 57.775 0.15 1 421 37 SER CB C 64.584 0.15 1 422 37 SER N N 113.113 0.15 1 423 38 LEU H H 8.400 0.02 1 424 38 LEU HA H 4.571 0.02 1 425 38 LEU HB2 H 1.430 0.02 2 426 38 LEU HB3 H 0.857 0.02 2 427 38 LEU HG H 1.361 0.02 1 428 38 LEU HD1 H 0.386 0.02 1 429 38 LEU HD2 H 0.423 0.02 1 430 38 LEU C C 176.728 0.15 1 431 38 LEU CA C 54.751 0.15 1 432 38 LEU CB C 39.003 0.15 1 433 38 LEU CG C 28.356 0.15 1 434 38 LEU CD1 C 24.374 0.15 1 435 38 LEU CD2 C 24.411 0.15 1 436 38 LEU N N 129.147 0.15 1 437 39 GLY H H 8.472 0.02 1 438 39 GLY HA2 H 4.492 0.02 2 439 39 GLY HA3 H 3.318 0.02 2 440 39 GLY C C 174.349 0.15 1 441 39 GLY CA C 46.397 0.15 1 442 39 GLY N N 110.601 0.15 1 443 40 HIS HA H 4.931 0.02 1 444 40 HIS HB2 H 3.516 0.02 2 445 40 HIS HB3 H 3.261 0.02 2 446 40 HIS HD2 H 7.328 0.02 1 447 40 HIS C C 173.153 0.15 1 448 40 HIS CA C 55.888 0.15 1 449 40 HIS CB C 29.707 0.15 1 450 40 HIS CD2 C 118.368 0.15 1 451 41 TYR H H 7.152 0.02 1 452 41 TYR HA H 4.382 0.02 1 453 41 TYR HB2 H 2.774 0.02 2 454 41 TYR HB3 H 3.050 0.02 2 455 41 TYR HD1 H 6.769 0.02 1 456 41 TYR HD2 H 6.769 0.02 1 457 41 TYR HE1 H 6.942 0.02 1 458 41 TYR HE2 H 6.942 0.02 1 459 41 TYR C C 172.493 0.15 1 460 41 TYR CA C 54.889 0.15 1 461 41 TYR CB C 37.587 0.15 1 462 41 TYR CD1 C 132.863 0.15 1 463 41 TYR CD2 C 132.863 0.15 1 464 41 TYR CE1 C 117.212 0.15 1 465 41 TYR CE2 C 117.212 0.15 1 466 41 TYR N N 114.738 0.15 1 467 42 PRO HA H 5.467 0.02 1 468 42 PRO HB2 H 1.816 0.02 2 469 42 PRO HB3 H 1.679 0.02 2 470 42 PRO HG2 H 1.674 0.02 2 471 42 PRO HG3 H 1.324 0.02 2 472 42 PRO HD2 H 3.373 0.02 2 473 42 PRO HD3 H 1.399 0.02 2 474 42 PRO C C 177.180 0.15 1 475 42 PRO CA C 61.452 0.15 1 476 42 PRO CB C 33.656 0.15 1 477 42 PRO CG C 26.095 0.15 1 478 42 PRO CD C 47.482 0.15 1 479 43 GLY H H 9.298 0.02 1 480 43 GLY HA2 H 4.911 0.02 2 481 43 GLY HA3 H 3.131 0.02 2 482 43 GLY C C 169.648 0.15 1 483 43 GLY CA C 46.039 0.15 1 484 43 GLY N N 107.127 0.15 1 485 44 ALA H H 8.000 0.02 1 486 44 ALA HA H 5.899 0.02 1 487 44 ALA HB H 0.795 0.02 1 488 44 ALA C C 176.210 0.15 1 489 44 ALA CA C 50.265 0.15 1 490 44 ALA CB C 20.365 0.15 1 491 44 ALA N N 125.588 0.15 1 492 45 VAL H H 9.025 0.02 1 493 45 VAL HA H 5.242 0.02 1 494 45 VAL HB H 2.361 0.02 1 495 45 VAL HG1 H 1.223 0.02 2 496 45 VAL HG2 H 1.013 0.02 1 497 45 VAL C C 172.392 0.15 1 498 45 VAL CA C 58.365 0.15 1 499 45 VAL CB C 34.163 0.15 1 500 45 VAL CG1 C 23.254 0.15 1 501 45 VAL CG2 C 19.682 0.15 1 502 45 VAL N N 114.402 0.15 1 503 46 PRO HA H 4.219 0.02 1 504 46 PRO HB2 H 2.131 0.02 2 505 46 PRO HB3 H 1.748 0.02 2 506 46 PRO HG2 H 2.172 0.02 2 507 46 PRO HG3 H 1.930 0.02 2 508 46 PRO HD2 H 3.811 0.02 1 509 46 PRO HD3 H 3.811 0.02 1 510 46 PRO C C 176.370 0.15 1 511 46 PRO CA C 63.063 0.15 1 512 46 PRO CB C 31.876 0.15 1 513 46 PRO CG C 28.196 0.15 1 514 46 PRO CD C 50.750 0.15 1 515 47 GLY H H 7.596 0.02 1 516 47 GLY HA2 H 3.962 0.02 2 517 47 GLY HA3 H 3.719 0.02 2 518 47 GLY C C 171.136 0.15 1 519 47 GLY CA C 45.473 0.15 1 520 47 GLY N N 110.320 0.15 1 521 48 ASN H H 8.170 0.02 1 522 48 ASN HA H 4.784 0.02 1 523 48 ASN HB2 H 2.759 0.02 2 524 48 ASN HB3 H 2.611 0.02 2 525 48 ASN HD21 H 7.597 0.02 1 526 48 ASN HD22 H 6.893 0.02 1 527 48 ASN C C 173.916 0.15 1 528 48 ASN CA C 53.136 0.15 1 529 48 ASN CB C 37.975 0.15 1 530 48 ASN N N 117.384 0.15 1 531 48 ASN ND2 N 112.620 0.15 1 532 49 GLY H H 8.003 0.02 1 533 49 GLY HA2 H 4.091 0.02 2 534 49 GLY HA3 H 4.075 0.02 2 535 49 GLY C C 171.958 0.15 1 536 49 GLY CA C 45.374 0.15 1 537 49 GLY N N 113.947 0.15 1 538 50 THR H H 7.763 0.02 1 539 50 THR HA H 5.351 0.02 1 540 50 THR HB H 3.723 0.02 1 541 50 THR HG2 H 0.881 0.02 1 542 50 THR C C 173.740 0.15 1 543 50 THR CA C 61.172 0.15 1 544 50 THR CB C 72.535 0.15 1 545 50 THR CG2 C 21.434 0.15 1 546 50 THR N N 113.596 0.15 1 547 51 VAL H H 8.545 0.02 1 548 51 VAL HA H 4.735 0.02 1 549 51 VAL HB H 1.683 0.02 1 550 51 VAL HG1 H 0.784 0.02 1 551 51 VAL HG2 H 0.683 0.02 1 552 51 VAL C C 174.795 0.15 1 553 51 VAL CA C 61.417 0.15 1 554 51 VAL CB C 34.836 0.15 1 555 51 VAL CG1 C 21.931 0.15 1 556 51 VAL CG2 C 23.166 0.15 1 557 51 VAL N N 123.574 0.15 1 558 52 HIS H H 9.135 0.02 1 559 52 HIS HA H 5.025 0.02 1 560 52 HIS HB2 H 3.316 0.02 2 561 52 HIS HB3 H 3.104 0.02 2 562 52 HIS HD2 H 7.292 0.02 1 563 52 HIS C C 174.067 0.15 1 564 52 HIS CA C 55.150 0.15 1 565 52 HIS CB C 30.345 0.15 1 566 52 HIS CD2 C 118.376 0.15 1 567 52 HIS N N 126.661 0.15 1 568 53 GLY H H 9.054 0.02 1 569 53 GLY HA2 H 4.148 0.02 2 570 53 GLY HA3 H 3.787 0.02 2 571 53 GLY C C 172.056 0.15 1 572 53 GLY CA C 46.348 0.15 1 573 53 GLY N N 110.902 0.15 1 574 54 GLU H H 8.520 0.02 1 575 54 GLU HA H 5.134 0.02 1 576 54 GLU HB2 H 1.928 0.02 2 577 54 GLU HB3 H 1.819 0.02 2 578 54 GLU HG2 H 2.516 0.02 1 579 54 GLU HG3 H 2.516 0.02 1 580 54 GLU C C 174.191 0.15 1 581 54 GLU CA C 55.017 0.15 1 582 54 GLU CB C 35.900 0.15 1 583 54 GLU CG C 36.926 0.15 1 584 54 GLU N N 120.150 0.15 1 585 55 VAL H H 9.035 0.02 1 586 55 VAL HA H 5.486 0.02 1 587 55 VAL HB H 1.694 0.02 1 588 55 VAL HG1 H 0.806 0.02 1 589 55 VAL HG2 H 1.183 0.02 1 590 55 VAL C C 174.558 0.15 1 591 55 VAL CA C 60.535 0.15 1 592 55 VAL CB C 32.480 0.15 1 593 55 VAL CG1 C 21.854 0.15 1 594 55 VAL CG2 C 23.245 0.15 1 595 55 VAL N N 120.701 0.15 1 596 56 TYR H H 9.411 0.02 1 597 56 TYR HA H 5.272 0.02 1 598 56 TYR HB2 H 2.636 0.02 1 599 56 TYR HB3 H 2.636 0.02 1 600 56 TYR HD1 H 6.740 0.02 1 601 56 TYR HD2 H 6.740 0.02 1 602 56 TYR HE2 H 6.733 0.02 1 603 56 TYR HE1 H 6.733 0.02 1 604 56 TYR C C 175.500 0.15 1 605 56 TYR CA C 56.496 0.15 1 606 56 TYR CB C 42.860 0.15 1 607 56 TYR CD1 C 131.176 0.15 1 608 56 TYR CD2 C 131.176 0.15 1 609 56 TYR CE1 C 117.776 0.15 1 610 56 TYR CE2 C 117.776 0.15 1 611 56 TYR N N 124.871 0.15 1 612 57 ARG H H 9.450 0.02 1 613 57 ARG HA H 5.137 0.02 1 614 57 ARG HB2 H 1.920 0.02 2 615 57 ARG HB3 H 1.747 0.02 2 616 57 ARG HG2 H 1.640 0.02 2 617 57 ARG HG3 H 1.832 0.02 2 618 57 ARG HD2 H 3.278 0.02 1 619 57 ARG HD3 H 3.278 0.02 1 620 57 ARG HE H 7.239 0.02 1 621 57 ARG C C 175.630 0.15 1 622 57 ARG CA C 55.750 0.15 1 623 57 ARG CB C 32.000 0.15 1 624 57 ARG CG C 27.532 0.15 1 625 57 ARG CD C 43.596 0.15 1 626 57 ARG N N 122.545 0.15 1 627 57 ARG NE N 84.472 0.15 1 628 58 ILE H H 8.728 0.02 1 629 58 ILE HA H 4.976 0.02 1 630 58 ILE HB H 1.871 0.02 1 631 58 ILE HG12 H 1.419 0.02 2 632 58 ILE HG13 H 0.951 0.02 2 633 58 ILE HG2 H 0.851 0.02 1 634 58 ILE HD1 H 0.791 0.02 1 635 58 ILE C C 173.651 0.15 1 636 58 ILE CA C 59.259 0.15 1 637 58 ILE CB C 43.513 0.15 1 638 58 ILE CG1 C 26.076 0.15 1 639 58 ILE CG2 C 19.122 0.15 1 640 58 ILE CD1 C 14.963 0.15 1 641 58 ILE N N 120.405 0.15 1 642 59 ASP H H 8.183 0.02 1 643 59 ASP HA H 4.890 0.02 1 644 59 ASP HB2 H 3.096 0.02 2 645 59 ASP HB3 H 2.770 0.02 2 646 59 ASP C C 176.286 0.15 1 647 59 ASP CA C 52.307 0.15 1 648 59 ASP CB C 42.350 0.15 1 649 59 ASP N N 120.186 0.15 1 650 60 ASN H H 8.602 0.02 1 651 60 ASN HA H 4.274 0.02 1 652 60 ASN HB2 H 2.779 0.02 1 653 60 ASN HB3 H 2.779 0.02 1 654 60 ASN HD21 H 7.706 0.02 1 655 60 ASN HD22 H 6.970 0.02 1 656 60 ASN C C 177.974 0.15 1 657 60 ASN CA C 56.606 0.15 1 658 60 ASN CB C 38.108 0.15 1 659 60 ASN N N 117.644 0.15 1 660 60 ASN ND2 N 112.817 0.15 1 661 61 ALA H H 8.456 0.02 1 662 61 ALA HA H 4.141 0.02 1 663 61 ALA HB H 1.431 0.02 1 664 61 ALA C C 180.567 0.15 1 665 61 ALA CA C 55.234 0.15 1 666 61 ALA CB C 17.872 0.15 1 667 61 ALA N N 123.521 0.15 1 668 62 THR H H 8.183 0.02 1 669 62 THR HA H 3.942 0.02 1 670 62 THR HB H 4.227 0.02 1 671 62 THR HG2 H 1.239 0.02 1 672 62 THR C C 176.085 0.15 1 673 62 THR CA C 66.667 0.15 1 674 62 THR CB C 67.889 0.15 1 675 62 THR CG2 C 21.887 0.15 1 676 62 THR N N 117.585 0.15 1 677 63 LEU H H 7.679 0.02 1 678 63 LEU HA H 3.858 0.02 1 679 63 LEU HB2 H 1.854 0.02 2 680 63 LEU HB3 H 1.335 0.02 2 681 63 LEU HG H 1.394 0.02 1 682 63 LEU HD1 H 0.619 0.02 1 683 63 LEU HD2 H 0.467 0.02 1 684 63 LEU C C 177.479 0.15 1 685 63 LEU CA C 58.012 0.15 1 686 63 LEU CB C 41.501 0.15 1 687 63 LEU CG C 26.466 0.15 1 688 63 LEU CD1 C 23.523 0.15 1 689 63 LEU CD2 C 25.587 0.15 1 690 63 LEU N N 122.585 0.15 1 691 64 ALA H H 7.878 0.02 1 692 64 ALA HA H 4.048 0.02 1 693 64 ALA HB H 1.455 0.02 1 694 64 ALA C C 181.190 0.15 1 695 64 ALA CA C 55.246 0.15 1 696 64 ALA CB C 17.647 0.15 1 697 64 ALA N N 119.229 0.15 1 698 65 GLU H H 7.663 0.02 1 699 65 GLU HA H 4.035 0.02 1 700 65 GLU HB2 H 2.127 0.02 2 701 65 GLU HB3 H 2.205 0.02 2 702 65 GLU HG2 H 2.199 0.02 2 703 65 GLU HG3 H 2.407 0.02 2 704 65 GLU C C 179.254 0.15 1 705 65 GLU CA C 59.212 0.15 1 706 65 GLU CB C 29.439 0.15 1 707 65 GLU CG C 35.887 0.15 1 708 65 GLU N N 120.221 0.15 1 709 66 LEU H H 8.100 0.02 1 710 66 LEU HA H 3.789 0.02 1 711 66 LEU HB2 H 1.963 0.02 2 712 66 LEU HB3 H 1.078 0.02 2 713 66 LEU HG H 1.579 0.02 1 714 66 LEU HD1 H 0.522 0.02 1 715 66 LEU HD2 H 0.363 0.02 1 716 66 LEU C C 179.487 0.15 1 717 66 LEU CA C 57.807 0.15 1 718 66 LEU CB C 41.286 0.15 1 719 66 LEU CG C 26.577 0.15 1 720 66 LEU CD1 C 25.535 0.15 1 721 66 LEU CD2 C 22.899 0.15 1 722 66 LEU N N 120.990 0.15 1 723 67 ASP H H 9.027 0.02 1 724 67 ASP HA H 4.278 0.02 1 725 67 ASP HB2 H 2.566 0.02 2 726 67 ASP HB3 H 2.826 0.02 2 727 67 ASP C C 179.959 0.15 1 728 67 ASP CA C 57.466 0.15 1 729 67 ASP CB C 40.073 0.15 1 730 67 ASP N N 120.397 0.15 1 731 68 ALA H H 7.783 0.02 1 732 68 ALA HA H 4.049 0.02 1 733 68 ALA HB H 1.463 0.02 1 734 68 ALA C C 179.141 0.15 1 735 68 ALA CA C 55.066 0.15 1 736 68 ALA CB C 17.637 0.15 1 737 68 ALA N N 123.696 0.15 1 738 69 LEU H H 7.259 0.02 1 739 69 LEU HA H 4.178 0.02 1 740 69 LEU HB2 H 1.641 0.02 2 741 69 LEU HB3 H 1.480 0.02 2 742 69 LEU HG H 1.564 0.02 1 743 69 LEU HD1 H 0.752 0.02 1 744 69 LEU HD2 H 0.749 0.02 1 745 69 LEU C C 179.355 0.15 1 746 69 LEU CA C 56.893 0.15 1 747 69 LEU CB C 43.354 0.15 1 748 69 LEU CG C 26.645 0.15 1 749 69 LEU CD1 C 24.482 0.15 1 750 69 LEU CD2 C 23.413 0.15 1 751 69 LEU N N 116.063 0.15 1 752 70 ARG H H 8.331 0.02 1 753 70 ARG HA H 4.279 0.02 1 754 70 ARG HB2 H 1.192 0.02 2 755 70 ARG HB3 H 0.932 0.02 2 756 70 ARG HG2 H 0.516 0.02 2 757 70 ARG HG3 H 0.909 0.02 2 758 70 ARG HD2 H 1.495 0.02 2 759 70 ARG HD3 H 1.918 0.02 2 760 70 ARG HE H 6.571 0.02 1 761 70 ARG C C 177.203 0.15 1 762 70 ARG CA C 57.275 0.15 1 763 70 ARG CB C 31.955 0.15 1 764 70 ARG CG C 26.556 0.15 1 765 70 ARG CD C 41.928 0.15 1 766 70 ARG N N 115.019 0.15 1 767 70 ARG NE N 85.331 0.15 1 768 71 THR H H 8.350 0.02 1 769 71 THR HA H 4.962 0.02 1 770 71 THR HB H 4.623 0.02 1 771 71 THR HG2 H 1.368 0.02 1 772 71 THR C C 176.591 0.15 1 773 71 THR CA C 62.040 0.15 1 774 71 THR CB C 70.140 0.15 1 775 71 THR CG2 C 21.224 0.15 1 776 71 THR N N 105.827 0.15 1 777 72 ARG H H 7.213 0.02 1 778 72 ARG HA H 4.162 0.02 1 779 72 ARG HB2 H 1.890 0.02 2 780 72 ARG HB3 H 2.000 0.02 2 781 72 ARG HG2 H 1.787 0.02 2 782 72 ARG HG3 H 1.637 0.02 2 783 72 ARG HD2 H 3.269 0.02 1 784 72 ARG HD3 H 3.269 0.02 1 785 72 ARG HE H 7.272 0.02 1 786 72 ARG C C 178.455 0.15 1 787 72 ARG CA C 58.315 0.15 1 788 72 ARG CB C 29.727 0.15 1 789 72 ARG CG C 26.961 0.15 1 790 72 ARG CD C 43.578 0.15 1 791 72 ARG N N 124.768 0.15 1 792 72 ARG NE N 84.626 0.15 1 793 73 GLY H H 9.162 0.02 1 794 73 GLY HA2 H 4.035 0.02 2 795 73 GLY HA3 H 3.893 0.02 2 796 73 GLY C C 175.230 0.15 1 797 73 GLY CA C 45.895 0.15 1 798 73 GLY N N 113.960 0.15 1 799 74 GLY H H 8.264 0.02 1 800 74 GLY HA2 H 3.854 0.02 2 801 74 GLY HA3 H 4.025 0.02 2 802 74 GLY C C 175.139 0.15 1 803 74 GLY CA C 45.620 0.15 1 804 74 GLY N N 107.626 0.15 1 805 75 GLU H H 7.625 0.02 1 806 75 GLU HA H 3.366 0.02 1 807 75 GLU HB2 H 2.363 0.02 2 808 75 GLU HB3 H 1.949 0.02 2 809 75 GLU HG2 H 2.281 0.02 2 810 75 GLU HG3 H 2.140 0.02 2 811 75 GLU C C 174.134 0.15 1 812 75 GLU CA C 61.089 0.15 1 813 75 GLU CB C 30.151 0.15 1 814 75 GLU CG C 37.538 0.15 1 815 75 GLU N N 120.513 0.15 1 816 76 TYR H H 7.487 0.02 1 817 76 TYR HA H 5.387 0.02 1 818 76 TYR HB2 H 2.850 0.02 2 819 76 TYR HB3 H 2.715 0.02 2 820 76 TYR HD1 H 7.349 0.02 1 821 76 TYR HD2 H 7.349 0.02 1 822 76 TYR HE1 H 7.101 0.02 1 823 76 TYR HE2 H 7.101 0.02 1 824 76 TYR C C 174.910 0.15 1 825 76 TYR CA C 55.727 0.15 1 826 76 TYR CB C 42.845 0.15 1 827 76 TYR CD1 C 132.552 0.15 1 828 76 TYR CD2 C 132.552 0.15 1 829 76 TYR CE1 C 116.390 0.15 2 830 76 TYR CE2 C 116.39 0.15 2 831 76 TYR N N 108.352 0.15 1 832 77 ALA H H 8.771 0.02 1 833 77 ALA HA H 4.776 0.02 1 834 77 ALA HB H 1.401 0.02 1 835 77 ALA C C 176.535 0.15 1 836 77 ALA CA C 51.136 0.15 1 837 77 ALA CB C 22.226 0.15 1 838 77 ALA N N 120.360 0.15 1 839 78 ARG H H 9.173 0.02 1 840 78 ARG HA H 5.191 0.02 1 841 78 ARG HB2 H 1.205 0.02 1 842 78 ARG HB3 H 1.205 0.02 1 843 78 ARG HG2 H 1.079 0.02 1 844 78 ARG HG3 H 1.079 0.02 1 845 78 ARG HD2 H 2.308 0.02 2 846 78 ARG HD3 H 1.944 0.02 2 847 78 ARG HE H 8.878 0.02 1 848 78 ARG C C 175.293 0.15 1 849 78 ARG CA C 55.167 0.15 1 850 78 ARG CB C 31.376 0.15 1 851 78 ARG CG C 27.937 0.15 1 852 78 ARG CD C 41.891 0.15 1 853 78 ARG N N 121.199 0.15 1 854 78 ARG NE N 83.799 0.15 1 855 79 GLN H H 9.234 0.02 1 856 79 GLN HA H 5.010 0.02 1 857 79 GLN HB2 H 2.176 0.02 2 858 79 GLN HB3 H 2.014 0.02 2 859 79 GLN HG2 H 2.244 0.02 2 860 79 GLN HG3 H 2.399 0.02 2 861 79 GLN HE21 H 7.211 0.02 1 862 79 GLN HE22 H 7.028 0.02 1 863 79 GLN C C 173.831 0.15 1 864 79 GLN CA C 54.010 0.15 1 865 79 GLN CB C 33.033 0.15 1 866 79 GLN CG C 33.204 0.15 1 867 79 GLN N N 122.704 0.15 1 868 79 GLN NE2 N 111.234 0.15 1 869 80 LEU H H 8.807 0.02 1 870 80 LEU HA H 4.282 0.02 1 871 80 LEU HB2 H 1.322 0.02 2 872 80 LEU HB3 H 0.924 0.02 2 873 80 LEU HG H 0.718 0.02 1 874 80 LEU HD1 H -0.166 0.02 1 875 80 LEU HD2 H 0.158 0.02 1 876 80 LEU C C 177.164 0.15 1 877 80 LEU CA C 54.812 0.15 1 878 80 LEU CB C 43.013 0.15 1 879 80 LEU CG C 26.225 0.15 1 880 80 LEU CD1 C 22.837 0.15 1 881 80 LEU CD2 C 24.123 0.15 1 882 80 LEU N N 126.586 0.15 1 883 81 ILE H H 9.288 0.02 1 884 81 ILE HA H 4.691 0.02 1 885 81 ILE HB H 1.865 0.02 1 886 81 ILE HG12 H 1.103 0.02 2 887 81 ILE HG13 H 0.943 0.02 2 888 81 ILE HG2 H 0.853 0.02 1 889 81 ILE HD1 H 0.502 0.02 1 890 81 ILE C C 174.621 0.15 1 891 81 ILE CA C 59.221 0.15 1 892 81 ILE CB C 42.214 0.15 1 893 81 ILE CG1 C 26.090 0.15 1 894 81 ILE CG2 C 18.932 0.15 1 895 81 ILE CD1 C 15.253 0.15 1 896 81 ILE N N 121.244 0.15 1 897 82 GLN H H 8.351 0.02 1 898 82 GLN HA H 4.306 0.02 1 899 82 GLN HB2 H 1.923 0.02 2 900 82 GLN HB3 H 1.808 0.02 2 901 82 GLN HG2 H 2.280 0.02 1 902 82 GLN HG3 H 2.280 0.02 1 903 82 GLN HE21 H 7.475 0.02 1 904 82 GLN HE22 H 6.726 0.02 1 905 82 GLN C C 175.088 0.15 1 906 82 GLN CA C 54.880 0.15 1 907 82 GLN CB C 29.200 0.15 1 908 82 GLN CG C 33.115 0.15 1 909 82 GLN N N 119.690 0.15 1 910 82 GLN NE2 N 112.195 0.15 1 911 83 THR H H 7.024 0.02 1 912 83 THR HA H 4.366 0.02 1 913 83 THR HB H 3.306 0.02 1 914 83 THR HG2 H 0.692 0.02 1 915 83 THR C C 174.199 0.15 1 916 83 THR CA C 59.358 0.15 1 917 83 THR CB C 69.988 0.15 1 918 83 THR CG2 C 21.501 0.15 1 919 83 THR N N 112.528 0.15 1 920 84 PRO HA H 4.144 0.02 1 921 84 PRO HB2 H 2.113 0.02 2 922 84 PRO HB3 H 0.879 0.02 2 923 84 PRO HG2 H 1.550 0.02 2 924 84 PRO HG3 H 1.767 0.02 2 925 84 PRO HD2 H 2.904 0.02 2 926 84 PRO HD3 H 2.523 0.02 2 927 84 PRO C C 175.805 0.15 1 928 84 PRO CA C 63.921 0.15 1 929 84 PRO CB C 31.443 0.15 1 930 84 PRO CG C 27.187 0.15 1 931 84 PRO CD C 51.098 0.15 1 932 85 TYR H H 7.492 0.02 1 933 85 TYR HA H 4.427 0.02 1 934 85 TYR HB2 H 3.338 0.02 2 935 85 TYR HB3 H 2.127 0.02 2 936 85 TYR HD1 H 6.852 0.02 1 937 85 TYR HD2 H 6.852 0.02 1 938 85 TYR HE1 H 6.609 0.02 1 939 85 TYR HE2 H 6.609 0.02 1 940 85 TYR C C 174.640 0.15 1 941 85 TYR CA C 55.812 0.15 1 942 85 TYR CB C 38.904 0.15 1 943 85 TYR CD1 C 131.016 0.15 1 944 85 TYR CD2 C 131.016 0.15 1 945 85 TYR CE1 C 116.100 0.15 1 946 85 TYR CE2 C 116.100 0.15 1 947 85 TYR N N 115.680 0.15 1 948 86 GLY H H 7.331 0.02 1 949 86 GLY HA2 H 4.435 0.02 2 950 86 GLY HA3 H 3.744 0.02 2 951 86 GLY C C 174.974 0.15 1 952 86 GLY CA C 42.506 0.15 1 953 86 GLY N N 106.229 0.15 1 954 87 SER H H 8.820 0.02 1 955 87 SER HA H 4.609 0.02 1 956 87 SER HB2 H 3.792 0.02 2 957 87 SER HB3 H 3.558 0.02 2 958 87 SER C C 174.483 0.15 1 959 87 SER CA C 58.852 0.15 1 960 87 SER CB C 63.072 0.15 1 961 87 SER N N 118.019 0.15 1 962 88 ALA H H 9.138 0.02 1 963 88 ALA HA H 4.538 0.02 1 964 88 ALA HB H 0.991 0.02 1 965 88 ALA C C 174.302 0.15 1 966 88 ALA CA C 50.581 0.15 1 967 88 ALA CB C 23.550 0.15 1 968 88 ALA N N 124.425 0.15 1 969 89 TRP H H 8.403 0.02 1 970 89 TRP HA H 5.115 0.02 1 971 89 TRP HB2 H 2.953 0.02 2 972 89 TRP HB3 H 2.751 0.02 2 973 89 TRP HD1 H 7.238 0.02 1 974 89 TRP HE1 H 10.165 0.02 1 975 89 TRP HE3 H 7.178 0.02 1 976 89 TRP HZ2 H 7.541 0.02 1 977 89 TRP HZ3 H 7.061 0.02 1 978 89 TRP HH2 H 7.274 0.02 1 979 89 TRP C C 174.880 0.15 1 980 89 TRP CA C 56.395 0.15 1 981 89 TRP CB C 31.726 0.15 1 982 89 TRP CD1 C 126.565 0.15 1 983 89 TRP CE3 C 117.719 0.15 1 984 89 TRP CZ2 C 114.541 0.15 1 985 89 TRP CZ3 C 121.342 0.15 1 986 89 TRP CH2 C 123.894 0.15 1 987 89 TRP N N 120.427 0.15 1 988 89 TRP NE1 N 129.824 0.15 1 989 90 MET H H 9.397 0.02 1 990 90 MET HA H 4.994 0.02 1 991 90 MET HB2 H 2.021 0.02 1 992 90 MET HB3 H 2.021 0.02 1 993 90 MET HG2 H 2.807 0.02 2 994 90 MET HG3 H 2.436 0.02 2 995 90 MET HE H 1.184 0.02 1 996 90 MET C C 174.956 0.15 1 997 90 MET CA C 55.020 0.15 1 998 90 MET CB C 37.869 0.15 1 999 90 MET CG C 33.150 0.15 1 1000 90 MET CE C 17.550 0.15 1 1001 90 MET N N 120.487 0.15 1 1002 91 TYR H H 9.987 0.02 1 1003 91 TYR HA H 4.811 0.02 1 1004 91 TYR HB2 H 2.548 0.02 2 1005 91 TYR HB3 H 2.732 0.02 2 1006 91 TYR HD1 H 6.852 0.02 1 1007 91 TYR HD2 H 6.852 0.02 1 1008 91 TYR HE1 H 6.509 0.02 1 1009 91 TYR HE2 H 6.509 0.02 1 1010 91 TYR C C 175.349 0.15 1 1011 91 TYR CA C 59.791 0.15 1 1012 91 TYR CB C 37.901 0.15 1 1013 91 TYR CD1 C 131.016 0.15 1 1014 91 TYR CD2 C 131.016 0.15 1 1015 91 TYR CE1 C 116.148 0.15 1 1016 91 TYR CE2 C 116.148 0.15 1 1017 91 TYR N N 125.195 0.15 1 1018 92 VAL H H 9.754 0.02 1 1019 92 VAL HA H 4.617 0.02 1 1020 92 VAL HB H 2.159 0.02 1 1021 92 VAL HG1 H 1.409 0.02 1 1022 92 VAL HG2 H 1.122 0.02 1 1023 92 VAL C C 176.887 0.15 1 1024 92 VAL CA C 62.469 0.15 1 1025 92 VAL CB C 34.383 0.15 1 1026 92 VAL CG1 C 21.656 0.15 1 1027 92 VAL CG2 C 22.184 0.15 1 1028 92 VAL N N 129.859 0.15 1 1029 93 TYR H H 9.691 0.02 1 1030 93 TYR HA H 4.226 0.02 1 1031 93 TYR HB2 H 2.884 0.02 2 1032 93 TYR HB3 H 2.643 0.02 2 1033 93 TYR C C 176.075 0.15 1 1034 93 TYR CA C 59.813 0.15 1 1035 93 TYR CB C 39.142 0.15 1 1036 93 TYR N N 133.963 0.15 1 1037 94 GLN H H 8.103 0.02 1 1038 94 GLN HA H 4.265 0.02 1 1039 94 GLN HB2 H 2.280 0.02 2 1040 94 GLN HB3 H 1.812 0.02 2 1041 94 GLN HG2 H 2.047 0.02 2 1042 94 GLN HG3 H 2.327 0.02 2 1043 94 GLN HE21 H 6.725 0.02 1 1044 94 GLN HE22 H 7.468 0.02 1 1045 94 GLN C C 175.549 0.15 1 1046 94 GLN CA C 55.158 0.15 1 1047 94 GLN CB C 30.824 0.15 1 1048 94 GLN CG C 34.373 0.15 1 1049 94 GLN N N 121.970 0.15 1 1050 94 GLN NE2 N 115.609 0.15 1 1051 95 ARG H H 5.404 0.02 1 1052 95 ARG HA H 4.545 0.02 1 1053 95 ARG HB2 H 1.301 0.02 2 1054 95 ARG HB3 H 1.942 0.02 2 1055 95 ARG HG2 H 1.286 0.02 2 1056 95 ARG HG3 H 1.395 0.02 2 1057 95 ARG HD2 H 3.118 0.02 2 1058 95 ARG HD3 H 2.979 0.02 2 1059 95 ARG HE H 7.361 0.02 1 1060 95 ARG CA C 53.891 0.15 1 1061 95 ARG CB C 28.943 0.15 1 1062 95 ARG CG C 27.178 0.15 1 1063 95 ARG CD C 43.425 0.15 1 1064 95 ARG N N 117.784 0.15 1 1065 95 ARG NE N 84.831 0.15 1 1066 96 PRO HA H 4.375 0.02 1 1067 96 PRO HB2 H 2.419 0.02 2 1068 96 PRO HB3 H 1.863 0.02 2 1069 96 PRO HG2 H 1.937 0.02 2 1070 96 PRO HG3 H 2.069 0.02 2 1071 96 PRO HD2 H 3.519 0.02 2 1072 96 PRO HD3 H 3.719 0.02 2 1073 96 PRO C C 178.129 0.15 1 1074 96 PRO CA C 63.309 0.15 1 1075 96 PRO CB C 32.500 0.15 1 1076 96 PRO CG C 28.214 0.15 1 1077 96 PRO CD C 50.649 0.15 1 1078 97 VAL H H 8.216 0.02 1 1079 97 VAL HA H 4.278 0.02 1 1080 97 VAL HB H 1.307 0.02 1 1081 97 VAL HG1 H 0.543 0.02 1 1082 97 VAL HG2 H 0.375 0.02 1 1083 97 VAL C C 176.166 0.15 1 1084 97 VAL CA C 60.116 0.15 1 1085 97 VAL CB C 31.361 0.15 1 1086 97 VAL CG1 C 21.706 0.15 1 1087 97 VAL CG2 C 17.700 0.15 1 1088 97 VAL N N 112.213 0.15 1 1089 98 ASP H H 7.630 0.02 1 1090 98 ASP HA H 4.270 0.02 1 1091 98 ASP HB2 H 2.589 0.02 2 1092 98 ASP HB3 H 2.469 0.02 2 1093 98 ASP C C 177.022 0.15 1 1094 98 ASP CA C 55.923 0.15 1 1095 98 ASP CB C 40.574 0.15 1 1096 98 ASP N N 121.109 0.15 1 1097 99 GLY H H 8.836 0.02 1 1098 99 GLY HA2 H 4.044 0.02 2 1099 99 GLY HA3 H 3.884 0.02 2 1100 99 GLY C C 174.380 0.15 1 1101 99 GLY CA C 45.542 0.15 1 1102 99 GLY N N 111.621 0.15 1 1103 100 LEU H H 7.826 0.02 1 1104 100 LEU HA H 4.615 0.02 1 1105 100 LEU HB2 H 1.583 0.02 2 1106 100 LEU HB3 H 1.897 0.02 2 1107 100 LEU HG H 1.385 0.02 1 1108 100 LEU HD1 H 0.668 0.02 1 1109 100 LEU HD2 H 0.848 0.02 1 1110 100 LEU C C 176.884 0.15 1 1111 100 LEU CA C 53.932 0.15 1 1112 100 LEU CB C 42.481 0.15 1 1113 100 LEU CG C 26.869 0.15 1 1114 100 LEU CD1 C 25.813 0.15 1 1115 100 LEU CD2 C 21.527 0.15 1 1116 100 LEU N N 120.048 0.15 1 1117 101 LYS H H 8.390 0.02 1 1118 101 LYS HA H 4.464 0.02 1 1119 101 LYS HB2 H 1.882 0.02 1 1120 101 LYS HB3 H 1.882 0.02 1 1121 101 LYS HG2 H 1.423 0.02 2 1122 101 LYS HG3 H 1.504 0.02 2 1123 101 LYS HD2 H 1.729 0.02 1 1124 101 LYS HD3 H 1.729 0.02 1 1125 101 LYS HE2 H 3.037 0.02 1 1126 101 LYS HE3 H 3.037 0.02 1 1127 101 LYS C C 175.371 0.15 1 1128 101 LYS CA C 55.933 0.15 1 1129 101 LYS CB C 33.615 0.15 1 1130 101 LYS CG C 24.793 0.15 1 1131 101 LYS CD C 29.121 0.15 1 1132 101 LYS CE C 42.394 0.15 1 1133 101 LYS N N 120.865 0.15 1 1134 102 LEU HA H 3.703 0.02 1 1135 102 LEU HB2 H 1.616 0.02 2 1136 102 LEU HB3 H 1.307 0.02 2 1137 102 LEU HG H 0.964 0.02 1 1138 102 LEU HD1 H 0.349 0.02 1 1139 102 LEU HD2 H 0.797 0.02 1 1140 102 LEU C C 176.741 0.15 1 1141 102 LEU CA C 55.154 0.15 1 1142 102 LEU CB C 43.074 0.15 1 1143 102 LEU CG C 27.100 0.15 1 1144 102 LEU CD1 C 22.673 0.15 1 1145 102 LEU CD2 C 26.159 0.15 1 1146 103 ILE H H 8.987 0.02 1 1147 103 ILE HA H 4.313 0.02 1 1148 103 ILE HB H 1.896 0.02 1 1149 103 ILE HG12 H 1.549 0.02 2 1150 103 ILE HG13 H 1.219 0.02 2 1151 103 ILE HG2 H 0.945 0.02 1 1152 103 ILE HD1 H 0.989 0.02 1 1153 103 ILE C C 176.939 0.15 1 1154 103 ILE CA C 59.674 0.15 1 1155 103 ILE CB C 35.902 0.15 1 1156 103 ILE CG1 C 26.712 0.15 1 1157 103 ILE CG2 C 17.931 0.15 1 1158 103 ILE CD1 C 13.186 0.15 1 1159 103 ILE N N 128.230 0.15 1 1160 104 GLU H H 9.139 0.02 1 1161 104 GLU HA H 3.788 0.02 1 1162 104 GLU HB2 H 2.073 0.02 1 1163 104 GLU HB3 H 2.073 0.02 1 1164 104 GLU HG2 H 2.330 0.02 1 1165 104 GLU HG3 H 2.330 0.02 1 1166 104 GLU C C 177.569 0.15 1 1167 104 GLU CA C 60.580 0.15 1 1168 104 GLU CB C 29.398 0.15 1 1169 104 GLU CG C 36.724 0.15 1 1170 104 GLU N N 131.007 0.15 1 1171 105 SER H H 8.606 0.02 1 1172 105 SER HA H 4.280 0.02 1 1173 105 SER HB2 H 4.118 0.02 2 1174 105 SER HB3 H 3.971 0.02 2 1175 105 SER C C 176.511 0.15 1 1176 105 SER CA C 59.022 0.15 1 1177 105 SER CB C 64.075 0.15 1 1178 105 SER N N 112.402 0.15 1 1179 106 GLY H H 8.100 0.02 1 1180 106 GLY HA2 H 4.933 0.02 2 1181 106 GLY HA3 H 3.748 0.02 2 1182 106 GLY C C 172.190 0.15 1 1183 106 GLY CA C 47.025 0.15 1 1184 106 GLY N N 108.107 0.15 1 1185 107 ASP H H 7.931 0.02 1 1186 107 ASP HA H 5.108 0.02 1 1187 107 ASP HB2 H 2.010 0.02 2 1188 107 ASP HB3 H 2.965 0.02 2 1189 107 ASP C C 175.799 0.15 1 1190 107 ASP CA C 51.987 0.15 1 1191 107 ASP CB C 43.022 0.15 1 1192 107 ASP N N 118.742 0.15 1 1193 108 TRP H H 9.845 0.02 1 1194 108 TRP HA H 4.460 0.02 1 1195 108 TRP HB2 H 3.655 0.02 2 1196 108 TRP HB3 H 3.125 0.02 2 1197 108 TRP HD1 H 6.816 0.02 1 1198 108 TRP HE1 H 10.462 0.02 1 1199 108 TRP HE3 H 7.327 0.02 1 1200 108 TRP HZ2 H 7.317 0.02 1 1201 108 TRP HZ3 H 6.869 0.02 1 1202 108 TRP HH2 H 6.977 0.02 1 1203 108 TRP C C 175.955 0.15 1 1204 108 TRP CA C 58.435 0.15 1 1205 108 TRP CB C 32.689 0.15 1 1206 108 TRP CD1 C 125.472 0.15 1 1207 108 TRP CE3 C 119.715 0.15 1 1208 108 TRP CZ2 C 113.628 0.15 1 1209 108 TRP CZ3 C 119.939 0.15 1 1210 108 TRP CH2 C 123.517 0.15 1 1211 108 TRP N N 126.513 0.15 1 1212 108 TRP NE1 N 129.261 0.15 1 1213 109 LEU H H 8.110 0.02 1 1214 109 LEU HA H 4.004 0.02 1 1215 109 LEU HB2 H 1.530 0.02 2 1216 109 LEU HB3 H 1.650 0.02 2 1217 109 LEU HG H 1.553 0.02 1 1218 109 LEU HD1 H 0.756 0.02 1 1219 109 LEU HD2 H 0.702 0.02 1 1220 109 LEU C C 177.107 0.15 1 1221 109 LEU CA C 55.359 0.15 1 1222 109 LEU CB C 40.499 0.15 1 1223 109 LEU CG C 28.062 0.15 1 1224 109 LEU CD1 C 25.290 0.15 1 1225 109 LEU CD2 C 22.720 0.15 1 1226 109 LEU N N 115.205 0.15 1 1227 110 ASP H H 7.641 0.02 1 1228 110 ASP HA H 4.658 0.02 1 1229 110 ASP HB2 H 2.718 0.02 2 1230 110 ASP HB3 H 2.407 0.02 2 1231 110 ASP C C 176.599 0.15 1 1232 110 ASP CA C 53.696 0.15 1 1233 110 ASP CB C 40.489 0.15 1 1234 110 ASP N N 120.440 0.15 1 1235 111 ARG H H 7.834 0.02 1 1236 111 ARG HA H 4.090 0.02 1 1237 111 ARG HB2 H 1.589 0.02 1 1238 111 ARG HB3 H 1.589 0.02 1 1239 111 ARG HG2 H 1.253 0.02 2 1240 111 ARG HG3 H 1.310 0.02 2 1241 111 ARG HD2 H 2.222 0.02 2 1242 111 ARG HD3 H 2.566 0.02 2 1243 111 ARG HE H 6.722 0.02 1 1244 111 ARG C C 176.202 0.15 1 1245 111 ARG CA C 57.265 0.15 1 1246 111 ARG CB C 30.240 0.15 1 1247 111 ARG CG C 26.182 0.15 1 1248 111 ARG CD C 43.032 0.15 1 1249 111 ARG N N 120.294 0.15 1 1250 111 ARG NE N 84.534 0.15 1 1251 112 ASP H H 8.356 0.02 1 1252 112 ASP HA H 4.634 0.02 1 1253 112 ASP HB2 H 2.690 0.02 2 1254 112 ASP HB3 H 2.506 0.02 2 1255 112 ASP C C 176.290 0.15 1 1256 112 ASP CA C 54.592 0.15 1 1257 112 ASP CB C 41.110 0.15 1 1258 112 ASP N N 119.818 0.15 1 1259 113 LYS H H 7.822 0.02 1 1260 113 LYS HA H 4.122 0.02 1 1261 113 LYS HB2 H 1.769 0.02 1 1262 113 LYS HB3 H 1.769 0.02 1 1263 113 LYS HG2 H 1.317 0.02 2 1264 113 LYS HG3 H 1.394 0.02 2 1265 113 LYS HD2 H 1.620 0.02 1 1266 113 LYS HD3 H 1.620 0.02 1 1267 113 LYS HE2 H 2.930 0.02 1 1268 113 LYS HE3 H 2.930 0.02 1 1269 113 LYS C C 176.800 0.15 1 1270 113 LYS CA C 57.147 0.15 1 1271 113 LYS CB C 32.709 0.15 1 1272 113 LYS CG C 24.900 0.15 1 1273 113 LYS CD C 29.175 0.15 1 1274 113 LYS CE C 42.096 0.15 1 1275 113 LYS N N 120.849 0.15 1 1276 114 LEU H H 8.196 0.02 1 1277 114 LEU HA H 4.243 0.02 1 1278 114 LEU HB2 H 1.481 0.02 2 1279 114 LEU HB3 H 1.592 0.02 2 1280 114 LEU HG H 1.546 0.02 1 1281 114 LEU HD1 H 0.863 0.02 1 1282 114 LEU HD2 H 0.807 0.02 1 1283 114 LEU C C 177.367 0.15 1 1284 114 LEU CA C 55.358 0.15 1 1285 114 LEU CB C 42.170 0.15 1 1286 114 LEU CG C 26.987 0.15 1 1287 114 LEU CD1 C 24.986 0.15 2 1288 114 LEU CD2 C 23.335 0.15 2 1289 114 LEU N N 122.057 0.15 1 1290 115 GLU H H 8.200 0.02 1 1291 115 GLU HA H 4.158 0.02 1 1292 115 GLU HB2 H 1.857 0.02 1 1293 115 GLU HB3 H 1.857 0.02 1 1294 115 GLU HG2 H 2.126 0.02 2 1295 115 GLU HG3 H 2.171 0.02 2 1296 115 GLU C C 176.279 0.15 1 1297 115 GLU CA C 56.446 0.15 1 1298 115 GLU CB C 30.223 0.15 1 1299 115 GLU CG C 35.954 0.15 1 1300 115 GLU N N 120.684 0.15 1 1301 116 HIS H H 8.431 0.02 1 1302 116 HIS HA H 4.592 0.02 1 1303 116 HIS C C 174.506 0.15 1 1304 116 HIS CA C 55.503 0.15 1 1305 116 HIS CB C 29.139 0.15 1 1306 116 HIS N N 119.116 0.15 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name "Hypothetical UPF0131 protein ytfP" loop_ _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 3JHNHA 3 ILE H 3 ILE HA 7.1750 1.5 3JHNHA 4 PHE H 4 PHE HA 7.7206 1.5 3JHNHA 5 VAL H 5 VAL HA 7.8110 1.5 3JHNHA 8 SER H 8 SER HA 4.5817 1.5 3JHNHA 10 ARG H 10 ARG HA 4.6432 1.5 3JHNHA 15 ASN H 15 ASN HA 6.1602 1.5 3JHNHA 16 SER H 16 SER HA 4.3327 1.5 3JHNHA 17 HIS H 17 HIS HA 3.3590 1.5 3JHNHA 22 ALA H 22 ALA HA 5.5436 1.5 3JHNHA 25 LEU H 25 LEU HA 7.9249 1.5 3JHNHA 27 ASP H 27 ASP HA 5.3234 1.5 3JHNHA 28 PHE H 28 PHE HA 5.1577 1.5 3JHNHA 29 SER H 29 SER HA 7.5324 1.5 3JHNHA 30 ILE H 30 ILE HA 7.7495 1.5 3JHNHA 31 ASP H 31 ASP HA 5.7130 1.5 3JHNHA 33 ASN H 33 ASN HA 5.9518 1.5 3JHNHA 33 TYR H 33 TYR HA 5.8055 1.5 3JHNHA 35 LEU H 35 LEU HA 6.9079 1.5 3JHNHA 36 TYR H 36 TYR HA 7.8199 1.5 3JHNHA 37 SER H 37 SER HA 6.3304 1.5 3JHNHA 38 LEU H 38 LEU HA 8.2498 1.5 3JHNHA 41 TYR H 41 TYR HA 4.6443 1.5 3JHNHA 44 ALA H 44 ALA HA 6.6503 1.5 3JHNHA 45 VAL H 45 VAL HA 7.1369 1.5 3JHNHA 51 VAL H 51 VAL HA 7.7020 1.5 3JHNHA 52 HIS H 52 HIS HA 6.6598 1.5 3JHNHA 56 TYR H 56 TYR HA 8.3805 1.5 3JHNHA 57 ARG H 57 ARG HA 7.6014 1.5 3JHNHA 59 ASP H 59 ASP HA 0.95135 1.5 3JHNHA 60 ASN H 60 ASN HA 2.6365 1.5 3JHNHA 61 ALA H 61 ALA HA 3.6815 1.5 3JHNHA 62 THR H 62 THR HA 1.6025 1.5 3JHNHA 63 LEU H 63 LEU HA 3.0938 1.5 3JHNHA 64 ALA H 64 ALA HA 3.1794 1.5 3JHNHA 65 GLU H 65 GLU HA 4.2086 1.5 3JHNHA 66 LEU H 66 LEU HA 4.4245 1.5 3JHNHA 68 ALA H 68 ALA HA 3.5144 1.5 3JHNHA 69 LEU H 69 LEU HA 5.6352 1.5 3JHNHA 70 ARG H 70 ARG HA 5.8440 1.5 3JHNHA 71 THR H 71 THR HA 6.7139 1.5 3JHNHA 76 TYR H 76 TYR HA 7.6544 1.5 3JHNHA 78 ARG H 78 ARG HA 6.1756 1.5 3JHNHA 79 GLN H 79 GLN HA 8.1244 1.5 3JHNHA 80 LEU H 80 LEU HA 5.1914 1.5 3JHNHA 81 ILE H 81 ILE HA 8.3925 1.5 3JHNHA 83 THR H 83 THR HA 5.3887 1.5 3JHNHA 85 TYR H 85 TYR HA 6.6597 1.5 3JHNHA 87 SER H 87 SER HA 2.5943 1.5 3JHNHA 88 ALA H 88 ALA HA 6.8793 1.5 3JHNHA 90 MET H 90 MET HA 7.3705 1.5 3JHNHA 91 TYR H 91 TYR HA 5.6575 1.5 3JHNHA 92 VAL H 92 VAL HA 7.4830 1.5 3JHNHA 93 YYR H 93 YYR HA 4.1769 1.5 3JHNHA 94 GLN H 94 GLN HA 8.3800 1.5 3JHNHA 95 ARG H 95 ARG HA 7.2405 1.5 3JHNHA 97 VAL H 97 VAL HA 7.4971 1.5 3JHNHA 98 ASP H 98 ASP HA 2.2798 1.5 3JHNHA 103 ILE H 103 ILE HA 7.5634 1.5 3JHNHA 104 GLU H 104 GLU HA 2.8060 1.5 3JHNHA 105 SER H 105 SER HA 3.8728 1.5 3JHNHA 107 ASP H 107 ASP HA 7.5761 1.5 stop_ save_