data_26579 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignment of the N-terminal domain of hLCN2-R ; _BMRB_accession_number 26579 _BMRB_flat_file_name bmr26579.str _Entry_type original _Submission_date 2015-06-01 _Accession_date 2015-06-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coudevylle Nicolas . . 2 Zerko Szymon . . 3 Kozminski Wiktor . . 4 Konrat Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 316 "13C chemical shifts" 255 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-04 original BMRB . stop_ _Original_release_date 2016-10-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biochemical and Structural Characterization of the Interaction between the Siderocalin NGAL/LCN2 (Neutrophil Gelatinase-associated Lipocalin/Lipocalin 2) and the N-terminal Domain of Its Endocytic Receptor SLC22A17 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26635366 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Cabedo Martinez' 'Ana Isabel' . . 2 Weinhaupl Katharina . . 3 Lee Wing-Kee . . 4 Wolff Natascha . . 5 Storch Barbara . . 6 Zerko Szymon . . 7 Konrat Robert . . 8 Kozminski Wiktor . . 9 Breuker Kathrin . . 10 Thevenod Frank . . 11 Coudevylle Nicolas . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2917 _Page_last 2930 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hLCN2-R-NTD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hLCN2-R-NTD $hLCN2-R-NTD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hLCN2-R-NTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hLCN2-R-NTD _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MASDPIFTLAPPLHCHYGAF PPNASGWEQPPNASGVSVAS AALAASAASRVATSTDPSCS GFAPPDFNHCLKDWDYNGLP VLTTNAIGQWDLVCDLGWQV ILEQI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 286 MET 2 287 ALA 3 288 SER 4 289 ASP 5 290 PRO 6 291 ILE 7 292 PHE 8 293 THR 9 294 LEU 10 295 ALA 11 296 PRO 12 297 PRO 13 298 LEU 14 299 HIS 15 300 CYS 16 301 HIS 17 302 TYR 18 303 GLY 19 304 ALA 20 305 PHE 21 306 PRO 22 307 PRO 23 308 ASN 24 309 ALA 25 310 SER 26 311 GLY 27 312 TRP 28 313 GLU 29 314 GLN 30 315 PRO 31 316 PRO 32 317 ASN 33 318 ALA 34 319 SER 35 320 GLY 36 321 VAL 37 322 SER 38 323 VAL 39 324 ALA 40 325 SER 41 326 ALA 42 327 ALA 43 328 LEU 44 329 ALA 45 330 ALA 46 331 SER 47 332 ALA 48 333 ALA 49 334 SER 50 335 ARG 51 336 VAL 52 337 ALA 53 338 THR 54 339 SER 55 340 THR 56 341 ASP 57 342 PRO 58 343 SER 59 344 CYS 60 345 SER 61 346 GLY 62 347 PHE 63 348 ALA 64 349 PRO 65 350 PRO 66 351 ASP 67 352 PHE 68 353 ASN 69 354 HIS 70 355 CYS 71 356 LEU 72 357 LYS 73 358 ASP 74 359 TRP 75 360 ASP 76 361 TYR 77 362 ASN 78 363 GLY 79 364 LEU 80 365 PRO 81 366 VAL 82 367 LEU 83 368 THR 84 369 THR 85 370 ASN 86 371 ALA 87 372 ILE 88 373 GLY 89 374 GLN 90 375 TRP 91 376 ASP 92 377 LEU 93 378 VAL 94 379 CYS 95 380 ASP 96 381 LEU 97 382 GLY 98 383 TRP 99 384 GLN 100 385 VAL 101 386 ILE 102 387 LEU 103 388 GLU 104 389 GLN 105 390 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hLCN2-R-NTD human 9606 Eukaryota Metazoa Homo sapiens 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 $hLCN2-R-NTD 'recombinant technology' . Escherichia coli . pETM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hLCN2-R-NTD 0.5 mM '[U-95% 13C; U-95% 15N]' H20 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_5D_HN(CA)CONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '5D HN(CA)CONH' _Sample_label $sample_1 save_ save_5D_(HACA)CON(CA)CONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D (HACA)CON(CA)CONH' _Sample_label $sample_1 save_ save_5D_(H)NCO(NCA)CONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D (H)NCO(NCA)CONH' _Sample_label $sample_1 save_ save_4D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HNCACO' _Sample_label $sample_1 save_ save_5D_HabCabCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '5D HabCabCONH' _Sample_label $sample_1 save_ save_5D_H(CC-tocsy)CONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '5D H(CC-tocsy)CONH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '5D HN(CA)CONH' '5D (HACA)CON(CA)CONH' '5D (H)NCO(NCA)CONH' '4D HNCACO' '5D HabCabCONH' '5D H(CC-tocsy)CONH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hLCN2-R-NTD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 286 1 MET HA H 4.47 0.02 1 2 286 1 MET HB2 H 2.06 0.02 2 3 286 1 MET HB3 H 2.0 0.02 2 4 286 1 MET C C 176.08 0.3 1 5 286 1 MET CA C 55.25 0.3 1 6 286 1 MET CB C 33.29 0.3 1 7 287 2 ALA H H 8.39 0.02 1 8 287 2 ALA HA H 4.3 0.02 1 9 287 2 ALA HB H 1.39 0.02 1 10 287 2 ALA C C 177.49 0.3 1 11 287 2 ALA CA C 52.71 0.3 1 12 287 2 ALA CB C 19.42 0.3 1 13 287 2 ALA N N 125.61 0.3 1 14 288 3 SER H H 8.17 0.02 1 15 288 3 SER HA H 4.42 0.02 1 16 288 3 SER HB2 H 3.83 0.02 2 17 288 3 SER HB3 H 3.83 0.02 2 18 288 3 SER C C 173.92 0.3 1 19 288 3 SER CA C 57.91 0.3 1 20 288 3 SER CB C 63.89 0.3 1 21 288 3 SER N N 114.34 0.3 1 22 289 4 ASP H H 8.21 0.02 1 23 289 4 ASP N N 123.89 0.3 1 24 290 5 PRO HA H 4.38 0.02 1 25 290 5 PRO HB2 H 2.2 0.02 2 26 290 5 PRO HB3 H 1.78 0.02 2 27 290 5 PRO C C 176.8 0.3 1 28 290 5 PRO CA C 63.26 0.3 1 29 290 5 PRO CB C 32.19 0.3 1 30 291 6 ILE H H 8.16 0.02 1 31 291 6 ILE HA H 4.04 0.02 1 32 291 6 ILE HB H 1.75 0.02 1 33 291 6 ILE C C 176.21 0.3 1 34 291 6 ILE CA C 61.36 0.3 1 35 291 6 ILE CB C 38.58 0.3 1 36 291 6 ILE N N 119.92 0.3 1 37 292 7 PHE H H 8.14 0.02 1 38 292 7 PHE HA H 4.69 0.02 1 39 292 7 PHE HB2 H 3.15 0.02 2 40 292 7 PHE HB3 H 2.99 0.02 2 41 292 7 PHE C C 175.71 0.3 1 42 292 7 PHE CA C 57.67 0.3 1 43 292 7 PHE CB C 39.77 0.3 1 44 292 7 PHE N N 123.19 0.3 1 45 293 8 THR H H 7.98 0.02 1 46 293 8 THR HA H 4.26 0.02 1 47 293 8 THR HB H 4.12 0.02 1 48 293 8 THR C C 173.81 0.3 1 49 293 8 THR CA C 61.73 0.3 1 50 293 8 THR CB C 69.75 0.3 1 51 293 8 THR N N 116.18 0.3 1 52 294 9 LEU H H 8.09 0.02 1 53 294 9 LEU HA H 4.31 0.02 1 54 294 9 LEU HB2 H 1.58 0.02 2 55 294 9 LEU HB3 H 1.58 0.02 2 56 294 9 LEU C C 176.42 0.3 1 57 294 9 LEU CA C 54.85 0.3 1 58 294 9 LEU CB C 42.57 0.3 1 59 294 9 LEU N N 124.67 0.3 1 60 295 10 ALA H H 8.17 0.02 1 61 295 10 ALA N N 126.34 0.3 1 62 301 16 HIS HA H 4.58 0.02 1 63 301 16 HIS HB2 H 3.02 0.02 2 64 301 16 HIS HB3 H 3.02 0.02 2 65 301 16 HIS C C 174.68 0.3 1 66 301 16 HIS CA C 56.05 0.3 1 67 301 16 HIS CB C 30.28 0.3 1 68 302 17 TYR H H 8.12 0.02 1 69 302 17 TYR HA H 4.49 0.02 1 70 302 17 TYR HB2 H 3.02 0.02 2 71 302 17 TYR HB3 H 2.87 0.02 2 72 302 17 TYR C C 176.15 0.3 1 73 302 17 TYR CA C 58.09 0.3 1 74 302 17 TYR CB C 38.77 0.3 1 75 302 17 TYR N N 121.12 0.3 1 76 303 18 GLY H H 8.17 0.02 1 77 303 18 GLY HA2 H 3.85 0.02 2 78 303 18 GLY HA3 H 3.77 0.02 2 79 303 18 GLY C C 173.31 0.3 1 80 303 18 GLY CA C 45.18 0.3 1 81 303 18 GLY N N 110.53 0.3 1 82 304 19 ALA H H 7.96 0.02 1 83 304 19 ALA HA H 4.22 0.02 1 84 304 19 ALA HB H 1.2 0.02 1 85 304 19 ALA C C 176.9 0.3 1 86 304 19 ALA CA C 52.23 0.3 1 87 304 19 ALA CB C 19.49 0.3 1 88 304 19 ALA N N 123.36 0.3 1 89 305 20 PHE H H 8.07 0.02 1 90 305 20 PHE N N 119.59 0.3 1 91 307 22 PRO HA H 4.37 0.02 1 92 307 22 PRO HB2 H 2.23 0.02 2 93 307 22 PRO HB3 H 1.87 0.02 2 94 307 22 PRO C C 176.74 0.3 1 95 307 22 PRO CA C 63.05 0.3 1 96 307 22 PRO CB C 32.07 0.3 1 97 308 23 ASN H H 8.4 0.02 1 98 308 23 ASN HA H 4.63 0.02 1 99 308 23 ASN HB2 H 2.8 0.02 2 100 308 23 ASN HB3 H 2.8 0.02 2 101 308 23 ASN C C 175.21 0.3 1 102 308 23 ASN CA C 53.11 0.3 1 103 308 23 ASN CB C 38.86 0.3 1 104 308 23 ASN N N 117.97 0.3 1 105 309 24 ALA H H 8.28 0.02 1 106 309 24 ALA HA H 4.31 0.02 1 107 309 24 ALA HB H 1.38 0.02 1 108 309 24 ALA C C 177.8 0.3 1 109 309 24 ALA CA C 52.8 0.3 1 110 309 24 ALA CB C 19.42 0.3 1 111 309 24 ALA N N 124.59 0.3 1 112 310 25 SER H H 8.29 0.02 1 113 310 25 SER HA H 4.35 0.02 1 114 310 25 SER HB2 H 3.78 0.02 2 115 310 25 SER HB3 H 3.78 0.02 2 116 310 25 SER C C 175.0 0.3 1 117 310 25 SER CA C 58.72 0.3 1 118 310 25 SER CB C 63.67 0.3 1 119 310 25 SER N N 114.59 0.3 1 120 311 26 GLY H H 8.24 0.02 1 121 311 26 GLY HA2 H 3.92 0.02 2 122 311 26 GLY HA3 H 3.81 0.02 2 123 311 26 GLY C C 173.79 0.3 1 124 311 26 GLY CA C 45.41 0.3 1 125 311 26 GLY N N 110.38 0.3 1 126 312 27 TRP H H 7.89 0.02 1 127 312 27 TRP HA H 4.63 0.02 1 128 312 27 TRP HB2 H 3.22 0.02 2 129 312 27 TRP HB3 H 3.17 0.02 2 130 312 27 TRP C C 175.97 0.3 1 131 312 27 TRP CA C 57.14 0.3 1 132 312 27 TRP CB C 29.84 0.3 1 133 312 27 TRP N N 120.52 0.3 1 134 313 28 GLU H H 8.18 0.02 1 135 313 28 GLU HA H 4.15 0.02 1 136 313 28 GLU HB2 H 1.87 0.02 2 137 313 28 GLU HB3 H 1.75 0.02 2 138 313 28 GLU C C 175.58 0.3 1 139 313 28 GLU CA C 56.27 0.3 1 140 313 28 GLU CB C 30.59 0.3 1 141 313 28 GLU N N 122.86 0.3 1 142 314 29 GLN H H 8.18 0.02 1 143 314 29 GLN N N 122.28 0.3 1 144 316 31 PRO HA H 4.33 0.02 1 145 316 31 PRO HB2 H 2.19 0.02 2 146 316 31 PRO HB3 H 1.85 0.02 2 147 316 31 PRO C C 176.75 0.3 1 148 316 31 PRO CA C 63.17 0.3 1 149 316 31 PRO CB C 31.96 0.3 1 150 317 32 ASN H H 8.31 0.02 1 151 317 32 ASN HA H 4.6 0.02 1 152 317 32 ASN HB2 H 2.79 0.02 2 153 317 32 ASN HB3 H 2.79 0.02 2 154 317 32 ASN C C 175.06 0.3 1 155 317 32 ASN CA C 53.12 0.3 1 156 317 32 ASN CB C 38.78 0.3 1 157 317 32 ASN N N 117.32 0.3 1 158 318 33 ALA H H 8.21 0.02 1 159 318 33 ALA HA H 4.27 0.02 1 160 318 33 ALA HB H 1.36 0.02 1 161 318 33 ALA C C 177.72 0.3 1 162 318 33 ALA CA C 52.76 0.3 1 163 318 33 ALA CB C 19.43 0.3 1 164 318 33 ALA N N 124.22 0.3 1 165 319 34 SER H H 8.28 0.02 1 166 319 34 SER HA H 4.42 0.02 1 167 319 34 SER HB2 H 3.88 0.02 2 168 319 34 SER HB3 H 3.88 0.02 2 169 319 34 SER C C 175.12 0.3 1 170 319 34 SER CA C 58.67 0.3 1 171 319 34 SER CB C 63.78 0.3 1 172 319 34 SER N N 114.56 0.3 1 173 320 35 GLY H H 8.32 0.02 1 174 320 35 GLY HA2 H 3.97 0.02 2 175 320 35 GLY HA3 H 3.97 0.02 2 176 320 35 GLY C C 174.11 0.3 1 177 320 35 GLY CA C 45.45 0.3 1 178 320 35 GLY N N 110.58 0.3 1 179 321 36 VAL H H 7.91 0.02 1 180 321 36 VAL HA H 4.15 0.02 1 181 321 36 VAL HB H 2.06 0.02 1 182 321 36 VAL C C 176.25 0.3 1 183 321 36 VAL CA C 62.21 0.3 1 184 321 36 VAL CB C 32.92 0.3 1 185 321 36 VAL N N 119.07 0.3 1 186 322 37 SER H H 8.42 0.02 1 187 322 37 SER HA H 4.5 0.02 1 188 322 37 SER HB2 H 3.86 0.02 2 189 322 37 SER HB3 H 3.86 0.02 2 190 322 37 SER C C 174.7 0.3 1 191 322 37 SER CA C 58.15 0.3 1 192 322 37 SER CB C 63.84 0.3 1 193 322 37 SER N N 119.83 0.3 1 194 323 38 VAL H H 8.19 0.02 1 195 323 38 VAL HA H 4.08 0.02 1 196 323 38 VAL HB H 2.08 0.02 1 197 323 38 VAL C C 176.35 0.3 1 198 323 38 VAL CA C 62.61 0.3 1 199 323 38 VAL CB C 32.78 0.3 1 200 323 38 VAL N N 122.09 0.3 1 201 324 39 ALA H H 8.33 0.02 1 202 324 39 ALA HA H 4.29 0.02 1 203 324 39 ALA HB H 1.39 0.02 1 204 324 39 ALA C C 178.29 0.3 1 205 324 39 ALA CA C 53.0 0.3 1 206 324 39 ALA CB C 19.2 0.3 1 207 324 39 ALA N N 126.68 0.3 1 208 325 40 SER H H 8.18 0.02 1 209 325 40 SER HA H 4.33 0.02 1 210 325 40 SER HB2 H 3.89 0.02 2 211 325 40 SER HB3 H 3.89 0.02 2 212 325 40 SER C C 175.16 0.3 1 213 325 40 SER CA C 58.97 0.3 1 214 325 40 SER CB C 63.51 0.3 1 215 325 40 SER N N 114.93 0.3 1 216 326 41 ALA H H 8.29 0.02 1 217 326 41 ALA HA H 4.25 0.02 1 218 326 41 ALA HB H 1.4 0.02 1 219 326 41 ALA C C 178.27 0.3 1 220 326 41 ALA CA C 53.29 0.3 1 221 326 41 ALA CB C 19.03 0.3 1 222 326 41 ALA N N 126.07 0.3 1 223 327 42 ALA H H 8.07 0.02 1 224 327 42 ALA HA H 4.23 0.02 1 225 327 42 ALA HB H 1.38 0.02 1 226 327 42 ALA C C 178.57 0.3 1 227 327 42 ALA CA C 53.15 0.3 1 228 327 42 ALA CB C 18.97 0.3 1 229 327 42 ALA N N 122.15 0.3 1 230 328 43 LEU H H 7.94 0.02 1 231 328 43 LEU HA H 4.25 0.02 1 232 328 43 LEU HB2 H 1.62 0.02 2 233 328 43 LEU HB3 H 1.62 0.02 2 234 328 43 LEU C C 177.95 0.3 1 235 328 43 LEU CA C 55.67 0.3 1 236 328 43 LEU CB C 42.29 0.3 1 237 328 43 LEU N N 120.61 0.3 1 238 329 44 ALA H H 8.08 0.02 1 239 329 44 ALA HA H 4.23 0.02 1 240 329 44 ALA HB H 1.4 0.02 1 241 329 44 ALA C C 178.26 0.3 1 242 329 44 ALA CA C 53.07 0.3 1 243 329 44 ALA CB C 19.04 0.3 1 244 329 44 ALA N N 123.87 0.3 1 245 330 45 ALA H H 8.11 0.02 1 246 330 45 ALA HA H 4.27 0.02 1 247 330 45 ALA HB H 1.41 0.02 1 248 330 45 ALA C C 178.47 0.3 1 249 330 45 ALA CA C 53.13 0.3 1 250 330 45 ALA CB C 19.06 0.3 1 251 330 45 ALA N N 122.31 0.3 1 252 331 46 SER H H 8.1 0.02 1 253 331 46 SER HA H 4.38 0.02 1 254 331 46 SER HB2 H 3.91 0.02 2 255 331 46 SER HB3 H 3.91 0.02 2 256 331 46 SER C C 175.01 0.3 1 257 331 46 SER CA C 58.69 0.3 1 258 331 46 SER CB C 63.72 0.3 1 259 331 46 SER N N 114.27 0.3 1 260 332 47 ALA H H 8.18 0.02 1 261 332 47 ALA HA H 4.26 0.02 1 262 332 47 ALA HB H 1.42 0.02 1 263 332 47 ALA C C 178.06 0.3 1 264 332 47 ALA CA C 53.17 0.3 1 265 332 47 ALA CB C 19.17 0.3 1 266 332 47 ALA N N 125.58 0.3 1 267 333 48 ALA H H 8.08 0.02 1 268 333 48 ALA HA H 4.27 0.02 1 269 333 48 ALA HB H 1.4 0.02 1 270 333 48 ALA C C 178.16 0.3 1 271 333 48 ALA CA C 52.97 0.3 1 272 333 48 ALA CB C 19.16 0.3 1 273 333 48 ALA N N 121.84 0.3 1 274 334 49 SER H H 8.05 0.02 1 275 334 49 SER HA H 4.39 0.02 1 276 334 49 SER HB2 H 3.88 0.02 2 277 334 49 SER HB3 H 3.88 0.02 2 278 334 49 SER C C 174.62 0.3 1 279 334 49 SER CA C 58.67 0.3 1 280 334 49 SER CB C 63.65 0.3 1 281 334 49 SER N N 114.11 0.3 1 282 335 50 ARG H H 8.12 0.02 1 283 335 50 ARG HA H 4.36 0.02 1 284 335 50 ARG HB2 H 1.85 0.02 2 285 335 50 ARG HB3 H 1.76 0.02 2 286 335 50 ARG C C 176.25 0.3 1 287 335 50 ARG CA C 56.23 0.3 1 288 335 50 ARG CB C 30.88 0.3 1 289 335 50 ARG N N 122.63 0.3 1 290 336 51 VAL H H 8.02 0.02 1 291 336 51 VAL HA H 4.1 0.02 1 292 336 51 VAL HB H 2.07 0.02 1 293 336 51 VAL C C 175.95 0.3 1 294 336 51 VAL CA C 62.24 0.3 1 295 336 51 VAL CB C 32.85 0.3 1 296 336 51 VAL N N 120.73 0.3 1 297 337 52 ALA H H 8.36 0.02 1 298 337 52 ALA HA H 4.38 0.02 1 299 337 52 ALA HB H 1.4 0.02 1 300 337 52 ALA C C 177.81 0.3 1 301 337 52 ALA CA C 52.6 0.3 1 302 337 52 ALA CB C 19.52 0.3 1 303 337 52 ALA N N 127.68 0.3 1 304 338 53 THR H H 8.1 0.02 1 305 338 53 THR HA H 4.37 0.02 1 306 338 53 THR HB H 4.25 0.02 1 307 338 53 THR C C 174.68 0.3 1 308 338 53 THR CA C 61.58 0.3 1 309 338 53 THR CB C 69.86 0.3 1 310 338 53 THR N N 113.03 0.3 1 311 339 54 SER H H 8.29 0.02 1 312 339 54 SER HA H 4.53 0.02 1 313 339 54 SER HB2 H 3.91 0.02 2 314 339 54 SER HB3 H 3.85 0.02 2 315 339 54 SER C C 174.72 0.3 1 316 339 54 SER CA C 58.32 0.3 1 317 339 54 SER CB C 63.85 0.3 1 318 339 54 SER N N 117.65 0.3 1 319 340 55 THR H H 8.16 0.02 1 320 340 55 THR HA H 4.34 0.02 1 321 340 55 THR HB H 4.25 0.02 1 322 340 55 THR C C 174.01 0.3 1 323 340 55 THR CA C 61.65 0.3 1 324 340 55 THR CB C 69.55 0.3 1 325 340 55 THR N N 115.15 0.3 1 326 341 56 ASP H H 8.25 0.02 1 327 341 56 ASP N N 123.99 0.3 1 328 342 57 PRO HA H 4.33 0.02 1 329 342 57 PRO HB2 H 2.24 0.02 2 330 342 57 PRO HB3 H 1.95 0.02 2 331 342 57 PRO C C 177.43 0.3 1 332 342 57 PRO CA C 63.77 0.3 1 333 342 57 PRO CB C 32.17 0.3 1 334 343 58 SER H H 8.44 0.02 1 335 343 58 SER HA H 4.4 0.02 1 336 343 58 SER HB2 H 3.9 0.02 2 337 343 58 SER HB3 H 3.9 0.02 2 338 343 58 SER C C 175.05 0.3 1 339 343 58 SER CA C 59.07 0.3 1 340 343 58 SER CB C 63.57 0.3 1 341 343 58 SER N N 114.98 0.3 1 342 344 59 CYS H H 8.1 0.02 1 343 344 59 CYS HA H 4.47 0.02 1 344 344 59 CYS HB2 H 3.91 0.02 2 345 344 59 CYS HB3 H 3.91 0.02 2 346 344 59 CYS C C 174.86 0.3 1 347 344 59 CYS CA C 58.52 0.3 1 348 344 59 CYS CB C 63.85 0.3 1 349 344 59 CYS N N 117.37 0.3 1 350 345 60 SER H H 8.24 0.02 1 351 345 60 SER HA H 4.42 0.02 1 352 345 60 SER HB2 H 3.85 0.02 2 353 345 60 SER HB3 H 3.85 0.02 2 354 345 60 SER C C 174.95 0.3 1 355 345 60 SER CA C 58.8 0.3 1 356 345 60 SER CB C 63.71 0.3 1 357 345 60 SER N N 117.54 0.3 1 358 346 61 GLY H H 8.28 0.02 1 359 346 61 GLY HA2 H 3.88 0.02 2 360 346 61 GLY HA3 H 3.88 0.02 2 361 346 61 GLY C C 173.63 0.3 1 362 346 61 GLY CA C 45.27 0.3 1 363 346 61 GLY N N 110.28 0.3 1 364 347 62 PHE H H 7.94 0.02 1 365 347 62 PHE HA H 4.59 0.02 1 366 347 62 PHE HB2 H 3.05 0.02 2 367 347 62 PHE HB3 H 3.01 0.02 2 368 347 62 PHE C C 174.85 0.3 1 369 347 62 PHE CA C 57.42 0.3 1 370 347 62 PHE CB C 39.87 0.3 1 371 347 62 PHE N N 119.87 0.3 1 372 348 63 ALA H H 8.11 0.02 1 373 348 63 ALA N N 127.42 0.3 1 374 350 65 PRO HA H 4.32 0.02 1 375 350 65 PRO HB2 H 2.15 0.02 2 376 350 65 PRO HB3 H 1.71 0.02 2 377 350 65 PRO C C 176.33 0.3 1 378 350 65 PRO CA C 63.05 0.3 1 379 350 65 PRO CB C 31.97 0.3 1 380 351 66 ASP H H 8.22 0.02 1 381 351 66 ASP HA H 4.51 0.02 1 382 351 66 ASP HB2 H 2.6 0.02 2 383 351 66 ASP HB3 H 2.6 0.02 2 384 351 66 ASP C C 176.22 0.3 1 385 351 66 ASP CA C 53.74 0.3 1 386 351 66 ASP CB C 41.18 0.3 1 387 351 66 ASP N N 119.2 0.3 1 388 352 67 PHE H H 8.09 0.02 1 389 352 67 PHE HA H 4.48 0.02 1 390 352 67 PHE HB2 H 3.06 0.02 2 391 352 67 PHE HB3 H 2.98 0.02 2 392 352 67 PHE C C 175.7 0.3 1 393 352 67 PHE CA C 58.1 0.3 1 394 352 67 PHE CB C 39.39 0.3 1 395 352 67 PHE N N 120.73 0.3 1 396 353 68 ASN H H 8.28 0.02 1 397 353 68 ASN HA H 4.56 0.02 1 398 353 68 ASN HB2 H 2.67 0.02 2 399 353 68 ASN HB3 H 2.67 0.02 2 400 353 68 ASN C C 175.12 0.3 1 401 353 68 ASN CA C 53.32 0.3 1 402 353 68 ASN CB C 38.69 0.3 1 403 353 68 ASN N N 119.36 0.3 1 404 354 69 HIS H H 8.18 0.02 1 405 354 69 HIS HA H 4.57 0.02 1 406 354 69 HIS HB2 H 3.21 0.02 2 407 354 69 HIS HB3 H 3.07 0.02 2 408 354 69 HIS C C 174.78 0.3 1 409 354 69 HIS CA C 56.08 0.3 1 410 354 69 HIS CB C 29.58 0.3 1 411 354 69 HIS N N 119.25 0.3 1 412 355 70 CYS H H 8.28 0.02 1 413 355 70 CYS HA H 4.4 0.02 1 414 355 70 CYS HB2 H 3.85 0.02 2 415 355 70 CYS HB3 H 3.85 0.02 2 416 355 70 CYS C C 174.53 0.3 1 417 355 70 CYS CA C 58.67 0.3 1 418 355 70 CYS CB C 63.74 0.3 1 419 355 70 CYS N N 116.25 0.3 1 420 356 71 LEU H H 8.15 0.02 1 421 356 71 LEU HA H 4.3 0.02 1 422 356 71 LEU HB2 H 1.59 0.02 2 423 356 71 LEU HB3 H 1.59 0.02 2 424 356 71 LEU C C 177.29 0.3 1 425 356 71 LEU CA C 55.4 0.3 1 426 356 71 LEU CB C 42.16 0.3 1 427 356 71 LEU N N 123.58 0.3 1 428 357 72 LYS H H 8.13 0.02 1 429 357 72 LYS HA H 4.2 0.02 1 430 357 72 LYS HB2 H 1.59 0.02 2 431 357 72 LYS HB3 H 1.59 0.02 2 432 357 72 LYS C C 176.17 0.3 1 433 357 72 LYS CA C 56.27 0.3 1 434 357 72 LYS CB C 32.98 0.3 1 435 357 72 LYS N N 120.94 0.3 1 436 358 73 ASP H H 8.14 0.02 1 437 358 73 ASP HA H 4.53 0.02 1 438 358 73 ASP HB2 H 2.62 0.02 2 439 358 73 ASP HB3 H 2.53 0.02 2 440 358 73 ASP C C 175.81 0.3 1 441 358 73 ASP CA C 54.51 0.3 1 442 358 73 ASP CB C 41.04 0.3 1 443 358 73 ASP N N 120.32 0.3 1 444 359 74 TRP H H 7.89 0.02 1 445 359 74 TRP HA H 4.59 0.02 1 446 359 74 TRP HB2 H 3.16 0.02 2 447 359 74 TRP HB3 H 3.16 0.02 2 448 359 74 TRP C C 175.6 0.3 1 449 359 74 TRP CA C 57.13 0.3 1 450 359 74 TRP CB C 29.93 0.3 1 451 359 74 TRP N N 120.57 0.3 1 452 360 75 ASP H H 8.07 0.02 1 453 360 75 ASP HA H 4.51 0.02 1 454 360 75 ASP HB2 H 2.44 0.02 2 455 360 75 ASP HB3 H 2.44 0.02 2 456 360 75 ASP C C 176.1 0.3 1 457 360 75 ASP CA C 53.71 0.3 1 458 360 75 ASP CB C 41.08 0.3 1 459 360 75 ASP N N 121.74 0.3 1 460 361 76 TYR H H 7.84 0.02 1 461 361 76 TYR HA H 4.31 0.02 1 462 361 76 TYR HB2 H 2.93 0.02 2 463 361 76 TYR HB3 H 2.93 0.02 2 464 361 76 TYR C C 175.91 0.3 1 465 361 76 TYR CA C 58.62 0.3 1 466 361 76 TYR CB C 38.36 0.3 1 467 361 76 TYR N N 120.49 0.3 1 468 362 77 ASN H H 8.24 0.02 1 469 362 77 ASN HA H 4.61 0.02 1 470 362 77 ASN HB2 H 2.76 0.02 2 471 362 77 ASN HB3 H 2.68 0.02 2 472 362 77 ASN C C 175.38 0.3 1 473 362 77 ASN CA C 53.33 0.3 1 474 362 77 ASN CB C 39.01 0.3 1 475 362 77 ASN N N 120.0 0.3 1 476 363 78 GLY H H 7.75 0.02 1 477 363 78 GLY HA2 H 3.83 0.02 2 478 363 78 GLY HA3 H 3.83 0.02 2 479 363 78 GLY C C 173.58 0.3 1 480 363 78 GLY CA C 45.31 0.3 1 481 363 78 GLY N N 108.06 0.3 1 482 364 79 LEU H H 7.91 0.02 1 483 364 79 LEU N N 122.5 0.3 1 484 365 80 PRO HA H 4.39 0.02 1 485 365 80 PRO HB2 H 2.13 0.02 2 486 365 80 PRO HB3 H 1.79 0.02 2 487 365 80 PRO C C 176.62 0.3 1 488 365 80 PRO CA C 62.9 0.3 1 489 365 80 PRO CB C 31.92 0.3 1 490 366 81 VAL H H 8.08 0.02 1 491 366 81 VAL HA H 4.03 0.02 1 492 366 81 VAL C C 176.05 0.3 1 493 366 81 VAL CA C 62.26 0.3 1 494 366 81 VAL N N 120.58 0.3 1 495 367 82 LEU H H 8.3 0.02 1 496 367 82 LEU HA H 4.46 0.02 1 497 367 82 LEU HB2 H 1.6 0.02 2 498 367 82 LEU HB3 H 1.6 0.02 2 499 367 82 LEU C C 177.33 0.3 1 500 367 82 LEU CA C 54.88 0.3 1 501 367 82 LEU CB C 42.59 0.3 1 502 367 82 LEU N N 125.99 0.3 1 503 368 83 THR H H 8.13 0.02 1 504 368 83 THR HA H 4.42 0.02 1 505 368 83 THR HB H 4.23 0.02 1 506 368 83 THR C C 174.6 0.3 1 507 368 83 THR CA C 61.45 0.3 1 508 368 83 THR CB C 69.71 0.3 1 509 368 83 THR N N 114.94 0.3 1 510 369 84 THR H H 8.09 0.02 1 511 369 84 THR HA H 4.33 0.02 1 512 369 84 THR HB H 4.18 0.02 1 513 369 84 THR C C 174.28 0.3 1 514 369 84 THR CA C 61.76 0.3 1 515 369 84 THR CB C 69.65 0.3 1 516 369 84 THR N N 115.34 0.3 1 517 370 85 ASN H H 8.37 0.02 1 518 370 85 ASN HA H 4.67 0.02 1 519 370 85 ASN HB2 H 2.77 0.02 2 520 370 85 ASN HB3 H 2.77 0.02 2 521 370 85 ASN C C 174.87 0.3 1 522 370 85 ASN CA C 53.21 0.3 1 523 370 85 ASN CB C 38.95 0.3 1 524 370 85 ASN N N 120.75 0.3 1 525 371 86 ALA H H 8.17 0.02 1 526 371 86 ALA HA H 4.29 0.02 1 527 371 86 ALA HB H 1.34 0.02 1 528 371 86 ALA C C 177.57 0.3 1 529 371 86 ALA CA C 52.66 0.3 1 530 371 86 ALA CB C 19.42 0.3 1 531 371 86 ALA N N 124.01 0.3 1 532 372 87 ILE H H 8.0 0.02 1 533 372 87 ILE HA H 4.12 0.02 1 534 372 87 ILE C C 176.74 0.3 1 535 372 87 ILE CA C 61.26 0.3 1 536 372 87 ILE N N 119.14 0.3 1 537 373 88 GLY H H 8.28 0.02 1 538 373 88 GLY HA2 H 3.82 0.02 2 539 373 88 GLY HA3 H 3.82 0.02 2 540 373 88 GLY C C 173.92 0.3 1 541 373 88 GLY CA C 45.27 0.3 1 542 373 88 GLY N N 112.27 0.3 1 543 374 89 GLN H H 8.0 0.02 1 544 374 89 GLN HA H 4.21 0.02 1 545 374 89 GLN HB2 H 1.82 0.02 2 546 374 89 GLN HB3 H 1.82 0.02 2 547 374 89 GLN C C 175.75 0.3 1 548 374 89 GLN CA C 55.94 0.3 1 549 374 89 GLN CB C 29.44 0.3 1 550 374 89 GLN N N 119.66 0.3 1 551 375 90 TRP H H 8.09 0.02 1 552 375 90 TRP HA H 4.68 0.02 1 553 375 90 TRP HB2 H 3.3 0.02 2 554 375 90 TRP HB3 H 3.15 0.02 2 555 375 90 TRP C C 175.88 0.3 1 556 375 90 TRP CA C 57.12 0.3 1 557 375 90 TRP CB C 29.61 0.3 1 558 375 90 TRP N N 121.41 0.3 1 559 376 91 ASP H H 8.2 0.02 1 560 376 91 ASP HA H 4.52 0.02 1 561 376 91 ASP HB2 H 2.52 0.02 2 562 376 91 ASP HB3 H 2.52 0.02 2 563 376 91 ASP C C 175.91 0.3 1 564 376 91 ASP CA C 54.37 0.3 1 565 376 91 ASP CB C 41.08 0.3 1 566 376 91 ASP N N 121.2 0.3 1 567 377 92 LEU H H 7.91 0.02 1 568 377 92 LEU HA H 4.24 0.02 1 569 377 92 LEU HB2 H 1.56 0.02 2 570 377 92 LEU HB3 H 1.56 0.02 2 571 377 92 LEU C C 177.34 0.3 1 572 377 92 LEU CA C 55.4 0.3 1 573 377 92 LEU CB C 42.32 0.3 1 574 377 92 LEU N N 121.45 0.3 1 575 378 93 VAL H H 8.0 0.02 1 576 378 93 VAL HA H 4.09 0.02 1 577 378 93 VAL HB H 2.07 0.02 1 578 378 93 VAL C C 176.33 0.3 1 579 378 93 VAL CA C 62.49 0.3 1 580 378 93 VAL CB C 32.78 0.3 1 581 378 93 VAL N N 119.96 0.3 1 582 379 94 CYS H H 8.27 0.02 1 583 379 94 CYS HA H 4.4 0.02 1 584 379 94 CYS HB2 H 3.84 0.02 2 585 379 94 CYS HB3 H 3.78 0.02 2 586 379 94 CYS C C 174.38 0.3 1 587 379 94 CYS CA C 58.48 0.3 1 588 379 94 CYS CB C 63.89 0.3 1 589 379 94 CYS N N 118.68 0.3 1 590 380 95 ASP H H 8.27 0.02 1 591 380 95 ASP HA H 4.57 0.02 1 592 380 95 ASP HB2 H 2.65 0.02 2 593 380 95 ASP HB3 H 2.65 0.02 2 594 380 95 ASP C C 176.37 0.3 1 595 380 95 ASP CA C 54.56 0.3 1 596 380 95 ASP CB C 41.2 0.3 1 597 380 95 ASP N N 122.24 0.3 1 598 381 96 LEU H H 8.09 0.02 1 599 381 96 LEU HA H 4.23 0.02 1 600 381 96 LEU HB2 H 1.51 0.02 2 601 381 96 LEU HB3 H 1.51 0.02 2 602 381 96 LEU C C 178.11 0.3 1 603 381 96 LEU CA C 55.45 0.3 1 604 381 96 LEU CB C 42.11 0.3 1 605 381 96 LEU N N 121.68 0.3 1 606 382 97 GLY H H 8.29 0.02 1 607 382 97 GLY HA2 H 3.86 0.02 2 608 382 97 GLY HA3 H 3.86 0.02 2 609 382 97 GLY C C 174.15 0.3 1 610 382 97 GLY CA C 45.67 0.3 1 611 382 97 GLY N N 108.38 0.3 1 612 383 98 TRP H H 7.78 0.02 1 613 383 98 TRP HA H 4.6 0.02 1 614 383 98 TRP HB2 H 3.23 0.02 2 615 383 98 TRP HB3 H 3.23 0.02 2 616 383 98 TRP C C 176.09 0.3 1 617 383 98 TRP CA C 57.08 0.3 1 618 383 98 TRP CB C 29.6 0.3 1 619 383 98 TRP N N 120.15 0.3 1 620 384 99 GLN H H 8.02 0.02 1 621 384 99 GLN HA H 4.15 0.02 1 622 384 99 GLN HB2 H 1.87 0.02 2 623 384 99 GLN HB3 H 1.73 0.02 2 624 384 99 GLN C C 175.42 0.3 1 625 384 99 GLN CA C 55.86 0.3 1 626 384 99 GLN CB C 29.6 0.3 1 627 384 99 GLN N N 121.38 0.3 1 628 385 100 VAL H H 7.94 0.02 1 629 385 100 VAL HA H 3.97 0.02 1 630 385 100 VAL HB H 1.97 0.02 1 631 385 100 VAL C C 175.81 0.3 1 632 385 100 VAL CA C 62.49 0.3 1 633 385 100 VAL CB C 32.74 0.3 1 634 385 100 VAL N N 121.29 0.3 1 635 386 101 ILE H H 8.14 0.02 1 636 386 101 ILE HA H 4.12 0.02 1 637 386 101 ILE HB H 1.82 0.02 1 638 386 101 ILE C C 175.95 0.3 1 639 386 101 ILE CA C 60.8 0.3 1 640 386 101 ILE CB C 38.49 0.3 1 641 386 101 ILE N N 125.2 0.3 1 642 387 102 LEU H H 8.28 0.02 1 643 387 102 LEU HA H 4.38 0.02 1 644 387 102 LEU HB2 H 1.61 0.02 2 645 387 102 LEU HB3 H 1.61 0.02 2 646 387 102 LEU C C 176.98 0.3 1 647 387 102 LEU CA C 54.85 0.3 1 648 387 102 LEU CB C 42.6 0.3 1 649 387 102 LEU N N 126.85 0.3 1 650 388 103 GLU H H 8.3 0.02 1 651 388 103 GLU HA H 4.28 0.02 1 652 388 103 GLU HB2 H 2.05 0.02 2 653 388 103 GLU HB3 H 1.92 0.02 2 654 388 103 GLU C C 175.38 0.3 1 655 388 103 GLU CA C 56.54 0.3 1 656 388 103 GLU CB C 30.45 0.3 1 657 388 103 GLU N N 122.49 0.3 1 658 389 104 GLN H H 7.95 0.02 1 659 389 104 GLN N N 126.39 0.3 1 stop_ save_