data_16914 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution strcture of UBX domain of human UBXD2 protein ; _BMRB_accession_number 16914 _BMRB_flat_file_name bmr16914.str _Entry_type original _Submission_date 2010-05-06 _Accession_date 2010-05-06 _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 Wu Qinglin . . 2 Huang Hongda . . 3 Zhang Jiahai . . 4 Hu Qi . . 5 Wu Jihui . . 6 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 457 "13C chemical shifts" 311 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-02 original author . stop_ _Original_release_date 2012-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution strcture of UBX domain of human UBXD2 protein' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Qinglin . . 2 Huang Hongda . . 3 Zhang Jiahai . . 4 Hu Qi . . 5 Wu Jihui . . 6 Shi Yunyu . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UBX domain of human UBXD2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UBX $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'UBX domain of human UBXD2' _Molecular_mass 10112.486 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MGHHHHHHMSTVARIQFRLP DGSSFTNQFPSDAPLEEARQ FAAQTVGNTYGNFSLATMFP RREFTKEDYKKKLLDLELAP SASVVLLPAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 308 MET 2 309 GLY 3 310 HIS 4 311 HIS 5 312 HIS 6 313 HIS 7 314 HIS 8 315 HIS 9 316 MET 10 317 SER 11 318 THR 12 319 VAL 13 320 ALA 14 321 ARG 15 322 ILE 16 323 GLN 17 324 PHE 18 325 ARG 19 326 LEU 20 327 PRO 21 328 ASP 22 329 GLY 23 330 SER 24 331 SER 25 332 PHE 26 333 THR 27 334 ASN 28 335 GLN 29 336 PHE 30 337 PRO 31 338 SER 32 339 ASP 33 340 ALA 34 341 PRO 35 342 LEU 36 343 GLU 37 344 GLU 38 345 ALA 39 346 ARG 40 347 GLN 41 348 PHE 42 349 ALA 43 350 ALA 44 351 GLN 45 352 THR 46 353 VAL 47 354 GLY 48 355 ASN 49 356 THR 50 357 TYR 51 358 GLY 52 359 ASN 53 360 PHE 54 361 SER 55 362 LEU 56 363 ALA 57 364 THR 58 365 MET 59 366 PHE 60 367 PRO 61 368 ARG 62 369 ARG 63 370 GLU 64 371 PHE 65 372 THR 66 373 LYS 67 374 GLU 68 375 ASP 69 376 TYR 70 377 LYS 71 378 LYS 72 379 LYS 73 380 LEU 74 381 LEU 75 382 ASP 76 383 LEU 77 384 GLU 78 385 LEU 79 386 ALA 80 387 PRO 81 388 SER 82 389 ALA 83 390 SER 84 391 VAL 85 392 VAL 86 393 LEU 87 394 LEU 88 395 PRO 89 396 ALA 90 397 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KXJ "Solution Structure Of Ubx Domain Of Human Ubxd2 Protein" 100.00 90 100.00 100.00 4.48e-59 REF XP_003794437 "PREDICTED: UBX domain-containing protein 4 [Otolemur garnettii]" 91.11 587 98.78 100.00 1.04e-47 REF XP_004032644 "PREDICTED: UBX domain-containing protein 4 [Gorilla gorilla gorilla]" 90.00 628 100.00 100.00 3.17e-45 REF XP_006996353 "PREDICTED: UBX domain-containing protein 4 [Peromyscus maniculatus bairdii]" 90.00 615 98.77 100.00 1.54e-47 REF XP_007129544 "PREDICTED: UBX domain-containing protein 4 isoform X2 [Physeter catodon]" 88.89 472 97.50 100.00 2.12e-47 REF XP_008831885 "PREDICTED: UBX domain-containing protein 4 [Nannospalax galili]" 90.00 542 97.53 98.77 5.03e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . p28 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 $entity 0.8 mM '[U-100% 13C; U-100% 15N]' PBS 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50mM PBS, 50mM NaCl, pH5.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 5.5 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.2514 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.1013 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' 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 UBX _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 1 317 10 SER H H 8.333 0.007 1 2 317 10 SER HA H 4.553 0.005 1 3 317 10 SER HB2 H 3.862 0.012 . 4 317 10 SER HB3 H 3.862 0.012 . 5 317 10 SER CA C 58.474 0.038 1 6 317 10 SER CB C 63.958 0.059 1 7 317 10 SER N N 117.16 0.016 1 8 318 11 THR H H 8.461 0.005 1 9 318 11 THR HA H 4.374 0.004 1 10 318 11 THR HB H 4.414 0 1 11 318 11 THR HG2 H 1.235 0.014 . 12 318 11 THR C C 175.037 0 1 13 318 11 THR CA C 62.449 0.007 1 14 318 11 THR CB C 69.483 0.03 1 15 318 11 THR CG2 C 22.251 0 . 16 318 11 THR N N 115.651 0.021 1 17 319 12 VAL H H 7.91 0.005 1 18 319 12 VAL HA H 4.814 0.008 1 19 319 12 VAL HB H 1.86 0.007 1 20 319 12 VAL HG1 H 0.81 0.005 . 21 319 12 VAL HG2 H 0.803 0.001 . 22 319 12 VAL C C 174.025 0 1 23 319 12 VAL CA C 60.76 0.022 1 24 319 12 VAL CB C 35.736 0.089 1 25 319 12 VAL CG1 C 21.662 0 2 26 319 12 VAL CG2 C 19.765 0 2 27 319 12 VAL N N 119.498 0.03 1 28 320 13 ALA H H 9.416 0.005 1 29 320 13 ALA HA H 4.784 0.009 1 30 320 13 ALA HB H 1.108 0.011 . 31 320 13 ALA C C 175.376 0 1 32 320 13 ALA CA C 50.127 0.065 1 33 320 13 ALA CB C 21.383 0.003 1 34 320 13 ALA N N 125.735 0.062 1 35 321 14 ARG H H 8.551 0.005 1 36 321 14 ARG HA H 4.694 0.005 1 37 321 14 ARG HB2 H 1.858 0.005 . 38 321 14 ARG HB3 H 1.749 0.009 2 39 321 14 ARG HD2 H 3.178 0.006 . 40 321 14 ARG HD3 H 3.178 0.006 . 41 321 14 ARG HG2 H 1.473 0.004 . 42 321 14 ARG HG3 H 1.387 0 2 43 321 14 ARG C C 174.637 0 1 44 321 14 ARG CA C 55.892 0 1 45 321 14 ARG CB C 30.774 0.074 1 46 321 14 ARG CD C 43.312 0.106 1 47 321 14 ARG CG C 27.051 0 1 48 321 14 ARG N N 125.137 0.051 1 49 322 15 ILE H H 8.693 0.004 1 50 322 15 ILE HA H 4.797 0.004 1 51 322 15 ILE HB H 1.852 0.003 1 52 322 15 ILE HD1 H 0.545 0.008 . 53 322 15 ILE HG12 H 1.257 0.005 . 54 322 15 ILE HG13 H 1.257 0.005 . 55 322 15 ILE HG2 H -0.135 0.008 . 56 322 15 ILE C C 173.769 0 1 57 322 15 ILE CA C 58.809 0.025 1 58 322 15 ILE CB C 39.039 0.109 1 59 322 15 ILE CD1 C 12.701 0 1 60 322 15 ILE CG1 C 26.238 0 1 61 322 15 ILE CG2 C 17.276 0 1 62 322 15 ILE N N 127.473 0.056 1 63 323 16 GLN H H 8.503 0.004 1 64 323 16 GLN HA H 4.856 0.009 1 65 323 16 GLN HB2 H 2.138 0.012 . 66 323 16 GLN HB3 H 1.875 0.013 2 67 323 16 GLN HG2 H 2.212 0.014 . 68 323 16 GLN HG3 H 1.859 0.003 2 69 323 16 GLN C C 173.572 0 1 70 323 16 GLN CA C 54.257 0.045 1 71 323 16 GLN CB C 30.808 0.054 1 72 323 16 GLN CG C 34.578 0.05 1 73 323 16 GLN N N 127.531 0.078 1 74 324 17 PHE H H 9.486 0.007 1 75 324 17 PHE HA H 4.705 0.01 1 76 324 17 PHE HB2 H 1.799 0.01 . 77 324 17 PHE HB3 H 1.643 0.007 2 78 324 17 PHE HD1 H 6.978 0.012 . 79 324 17 PHE HD2 H 6.978 0.012 . 80 324 17 PHE HE1 H 7.153 0 . 81 324 17 PHE HE2 H 7.153 0 . 82 324 17 PHE C C 174.564 0 1 83 324 17 PHE CA C 56.27 0.02 1 84 324 17 PHE CB C 39.418 0.05 1 85 324 17 PHE N N 126.764 0.045 1 86 325 18 ARG H H 9.006 0.005 1 87 325 18 ARG HA H 4.629 0.007 1 88 325 18 ARG HB2 H 1.909 0.019 . 89 325 18 ARG HB3 H 1.707 0.023 2 90 325 18 ARG HD2 H 3.09 0.005 . 91 325 18 ARG HD3 H 3.09 0.005 . 92 325 18 ARG HE H 7.116 0 1 93 325 18 ARG HG2 H 1.522 0.011 . 94 325 18 ARG HG3 H 1.522 0.011 . 95 325 18 ARG C C 175.443 0 1 96 325 18 ARG CA C 55.216 0 1 97 325 18 ARG CB C 31.098 0.024 1 98 325 18 ARG CD C 43.08 0.084 1 99 325 18 ARG CG C 28.51 0 1 100 325 18 ARG N N 121.677 0.027 1 101 325 18 ARG NE N 113.289 0 1 102 326 19 LEU H H 8.598 0.005 1 103 326 19 LEU HA H 4.657 0.01 1 104 326 19 LEU HB2 H 1.459 0.017 . 105 326 19 LEU HB3 H 1.991 0.016 2 106 326 19 LEU CA C 53.336 0 1 107 326 19 LEU CB C 40.8 0.053 1 108 326 19 LEU N N 124.794 0.049 1 109 327 20 PRO HA H 4.353 0.003 1 110 327 20 PRO HB2 H 2.44 0.009 . 111 327 20 PRO HB3 H 1.966 0.009 2 112 327 20 PRO HD2 H 3.238 0.003 . 113 327 20 PRO HD3 H 3.512 0.009 2 114 327 20 PRO HG2 H 1.9 0.012 . 115 327 20 PRO HG3 H 1.731 0.005 2 116 327 20 PRO C C 176.562 0 1 117 327 20 PRO CA C 65.418 0.056 1 118 327 20 PRO CB C 32.029 0.023 1 119 327 20 PRO CD C 50.666 0.048 1 120 327 20 PRO CG C 28.139 0 1 121 328 21 ASP H H 7.417 0.005 1 122 328 21 ASP HA H 4.584 0.005 1 123 328 21 ASP HB2 H 3.134 0.009 . 124 328 21 ASP HB3 H 2.696 0.005 2 125 328 21 ASP C C 177.084 0 1 126 328 21 ASP CA C 53.361 0.002 1 127 328 21 ASP CB C 39.983 0.018 1 128 328 21 ASP N N 113.3 0.053 1 129 329 22 GLY H H 8.221 0.005 1 130 329 22 GLY HA2 H 4.407 0.009 . 131 329 22 GLY HA3 H 3.697 0.008 2 132 329 22 GLY C C 174.542 0 1 133 329 22 GLY CA C 45.175 0.073 1 134 329 22 GLY N N 108.532 0.053 1 135 330 23 SER H H 8.269 0.006 1 136 330 23 SER HA H 4.594 0.004 1 137 330 23 SER HB2 H 4.156 0.005 . 138 330 23 SER HB3 H 3.961 0.008 2 139 330 23 SER C C 172.445 0 1 140 330 23 SER CA C 58.916 0.009 1 141 330 23 SER CB C 64.589 0.026 1 142 330 23 SER N N 118.724 0.035 1 143 331 24 SER H H 8.462 0.004 1 144 331 24 SER HA H 5.691 0.014 1 145 331 24 SER HB2 H 3.828 0.009 . 146 331 24 SER HB3 H 3.693 0.006 2 147 331 24 SER C C 173.4 0 1 148 331 24 SER CA C 57.575 0.065 1 149 331 24 SER CB C 67.522 0.084 1 150 331 24 SER N N 111.042 0.035 1 151 332 25 PHE H H 8.292 0.005 1 152 332 25 PHE HA H 5.195 0.008 1 153 332 25 PHE HB2 H 3.36 0.008 . 154 332 25 PHE HB3 H 3.36 0.008 . 155 332 25 PHE HD1 H 7.128 0.01 . 156 332 25 PHE HD2 H 7.128 0.01 . 157 332 25 PHE HE1 H 6.68 0.01 . 158 332 25 PHE HE2 H 6.68 0.01 . 159 332 25 PHE C C 173.777 0 1 160 332 25 PHE CA C 56.495 0 1 161 332 25 PHE CB C 40.94 0.008 1 162 332 25 PHE N N 115.514 0.021 1 163 333 26 THR H H 9.093 0.006 1 164 333 26 THR HA H 5.936 0.012 1 165 333 26 THR HB H 3.97 0.004 1 166 333 26 THR HG2 H 1.089 0.007 . 167 333 26 THR C C 173.731 0 1 168 333 26 THR CA C 61.161 0.008 1 169 333 26 THR CB C 72.179 0.025 1 170 333 26 THR CG2 C 21.097 0 . 171 333 26 THR N N 116.22 0.04 1 172 334 27 ASN H H 8.813 0.005 1 173 334 27 ASN HA H 4.81 0.006 1 174 334 27 ASN HB2 H 2.353 0.007 . 175 334 27 ASN HB3 H 1.792 0.006 2 176 334 27 ASN C C 171.834 0 1 177 334 27 ASN CA C 52.21 0.077 1 178 334 27 ASN CB C 43.147 0.063 1 179 334 27 ASN N N 119.932 0.026 1 180 335 28 GLN H H 7.552 0.007 1 181 335 28 GLN HA H 5.181 0.013 1 182 335 28 GLN HB2 H 1.755 0.006 . 183 335 28 GLN HB3 H 1.755 0.006 . 184 335 28 GLN HG2 H 2.052 0.009 . 185 335 28 GLN HG3 H 2.052 0.009 . 186 335 28 GLN C C 173.423 0 1 187 335 28 GLN CA C 54.398 0.003 1 188 335 28 GLN CB C 31.186 0 1 189 335 28 GLN CG C 34.743 0.038 1 190 335 28 GLN N N 120.418 0.025 1 191 336 29 PHE H H 8.762 0.006 1 192 336 29 PHE HA H 4.857 0.006 1 193 336 29 PHE HB2 H 2.374 0.009 . 194 336 29 PHE HB3 H 2.997 0.012 2 195 336 29 PHE HD1 H 7.317 0.012 . 196 336 29 PHE HD2 H 7.317 0.012 . 197 336 29 PHE HE1 H 7.22 0.011 . 198 336 29 PHE HE2 H 7.22 0.011 . 199 336 29 PHE CA C 55.162 0 1 200 336 29 PHE CB C 42.275 0.036 1 201 336 29 PHE N N 120.713 0.032 1 202 337 30 PRO HA H 4.802 0.012 1 203 337 30 PRO HB2 H 2.542 0.006 . 204 337 30 PRO HB3 H 2.145 0.007 2 205 337 30 PRO HD2 H 3.78 0.005 . 206 337 30 PRO HD3 H 3.988 0.004 2 207 337 30 PRO HG2 H 2.34 0.008 . 208 337 30 PRO HG3 H 2.134 0.005 2 209 337 30 PRO C C 178.659 0 1 210 337 30 PRO CA C 63.353 0 1 211 337 30 PRO CB C 31.896 0.041 1 212 337 30 PRO CD C 50.431 0.112 1 213 337 30 PRO CG C 29.036 0 1 214 338 31 SER H H 8.583 0.007 1 215 338 31 SER HA H 3.88 0.007 1 216 338 31 SER HB2 H 3.737 0.005 . 217 338 31 SER HB3 H 3.398 0.008 2 218 338 31 SER C C 172.591 0 1 219 338 31 SER CA C 60.772 0.036 1 220 338 31 SER CB C 30.629 0.016 1 221 338 31 SER N N 118.275 0.033 1 222 339 32 ASP H H 8.199 0.005 1 223 339 32 ASP HA H 4.486 0.007 1 224 339 32 ASP HB2 H 2.871 0.005 . 225 339 32 ASP HB3 H 2.576 0.011 2 226 339 32 ASP C C 175.026 0 1 227 339 32 ASP CA C 52.638 0.065 1 228 339 32 ASP CB C 39.761 0.029 1 229 339 32 ASP N N 115.908 0.053 1 230 340 33 ALA H H 7.671 0.004 1 231 340 33 ALA HA H 4.508 0.006 1 232 340 33 ALA HB H 1.416 0.007 . 233 340 33 ALA CA C 50.552 0.07 1 234 340 33 ALA CB C 17.81 0 1 235 340 33 ALA N N 123.719 0.022 1 236 341 34 PRO HA H 4.859 0.009 1 237 341 34 PRO HB2 H 2.118 0.007 . 238 341 34 PRO HB3 H 2.118 0.007 . 239 341 34 PRO HD2 H 3.809 0.009 . 240 341 34 PRO HD3 H 3.809 0.009 . 241 341 34 PRO C C 178.557 0 1 242 341 34 PRO CA C 61.512 0.008 1 243 341 34 PRO CB C 31.49 0.025 1 244 341 34 PRO CD C 49.648 0.09 1 245 341 34 PRO CG C 28.364 0 1 246 342 35 LEU H H 8.41 0.005 1 247 342 35 LEU HA H 3.764 0.007 1 248 342 35 LEU HB2 H 1.748 0.004 . 249 342 35 LEU HB3 H 0.969 0.008 2 250 342 35 LEU HD1 H -0.586 0.267 . 251 342 35 LEU HD2 H 0.513 1.169 . 252 342 35 LEU HG H 1.27 0.003 1 253 342 35 LEU C C 178.365 0 1 254 342 35 LEU CA C 57.813 0.031 1 255 342 35 LEU CB C 40.204 0.049 1 256 342 35 LEU CD1 C 23.951 0.027 2 257 342 35 LEU CD2 C 21.958 0.151 2 258 342 35 LEU CG C 26.288 0 1 259 342 35 LEU N N 123.644 0.052 1 260 343 36 GLU H H 8.992 0.005 1 261 343 36 GLU HA H 4.337 0.003 1 262 343 36 GLU HB2 H 2.385 0.007 . 263 343 36 GLU HB3 H 1.708 0.006 2 264 343 36 GLU HG2 H 2.364 0.006 . 265 343 36 GLU HG3 H 2.199 0.003 2 266 343 36 GLU C C 177.438 0 1 267 343 36 GLU CA C 58.76 0.062 1 268 343 36 GLU CB C 30.066 0.001 1 269 343 36 GLU CG C 34.443 0.036 1 270 343 36 GLU N N 119.025 0.035 1 271 344 37 GLU H H 7.965 0.006 1 272 344 37 GLU HA H 4.144 0.003 1 273 344 37 GLU HB2 H 2.152 0.014 . 274 344 37 GLU HB3 H 2.152 0.014 . 275 344 37 GLU HG2 H 2.489 0.006 . 276 344 37 GLU HG3 H 2.354 0.008 2 277 344 37 GLU C C 180.045 0 1 278 344 37 GLU CA C 59.883 0.03 1 279 344 37 GLU CB C 29.518 0.003 1 280 344 37 GLU CG C 36.922 0.042 1 281 344 37 GLU N N 118.358 0.03 1 282 345 38 ALA H H 7.108 0.005 1 283 345 38 ALA HA H 4.213 0.014 1 284 345 38 ALA HB H 1.006 0.013 . 285 345 38 ALA C C 178.865 0 1 286 345 38 ALA CA C 54.521 0.047 1 287 345 38 ALA CB C 16.862 0.007 1 288 345 38 ALA N N 121.734 0.034 1 289 346 39 ARG H H 8.258 0.005 1 290 346 39 ARG HA H 3.969 0.005 1 291 346 39 ARG HB2 H 2.107 0.01 . 292 346 39 ARG HB3 H 1.736 0.018 2 293 346 39 ARG HD2 H 2.827 0.007 . 294 346 39 ARG HD3 H 2.412 0.008 2 295 346 39 ARG HG2 H 1.632 0.008 . 296 346 39 ARG HG3 H 1.632 0.008 . 297 346 39 ARG C C 178.199 0 1 298 346 39 ARG CA C 60.904 0.023 1 299 346 39 ARG CB C 29.48 0.002 1 300 346 39 ARG CD C 41.907 0.103 1 301 346 39 ARG CG C 26.1 0 1 302 346 39 ARG N N 119.733 0.023 1 303 347 40 GLN H H 8.819 0.004 1 304 347 40 GLN HA H 4.049 0.002 1 305 347 40 GLN HB2 H 2.214 0.01 . 306 347 40 GLN HB3 H 2.214 0.01 . 307 347 40 GLN HE21 H 6.781 0.001 2 308 347 40 GLN HG2 H 2.611 0.005 . 309 347 40 GLN HG3 H 2.482 0.007 2 310 347 40 GLN C C 178.491 0 1 311 347 40 GLN CA C 59.088 0.026 1 312 347 40 GLN CB C 28.038 0.022 1 313 347 40 GLN CG C 33.915 0.05 1 314 347 40 GLN N N 118.143 0.051 1 315 347 40 GLN NE2 N 111.575 0.004 1 316 348 41 PHE H H 7.99 0.005 1 317 348 41 PHE HA H 4.309 0.004 1 318 348 41 PHE HB2 H 3.777 0.006 . 319 348 41 PHE HB3 H 3.476 0.007 2 320 348 41 PHE HD1 H 7.24 0.019 . 321 348 41 PHE HD2 H 7.24 0.019 . 322 348 41 PHE HE1 H 7.299 0.014 . 323 348 41 PHE HE2 H 7.299 0.014 . 324 348 41 PHE CA C 61.808 0.076 1 325 348 41 PHE CB C 39.317 0.059 1 326 348 41 PHE N N 120.752 0.036 1 327 349 42 ALA H H 8.372 0.006 1 328 349 42 ALA HA H 3.593 0.018 1 329 349 42 ALA HB H 1.317 0.011 . 330 349 42 ALA C C 178.587 0 1 331 349 42 ALA CA C 55.757 0.009 1 332 349 42 ALA CB C 17.085 0.018 1 333 349 42 ALA N N 123.911 0.024 1 334 350 43 ALA H H 8.962 0.006 1 335 350 43 ALA HA H 4.291 0.01 1 336 350 43 ALA HB H 1.65 0.01 . 337 350 43 ALA C C 180.511 0 1 338 350 43 ALA CA C 55.66 0 1 339 350 43 ALA CB C 18.049 0.117 1 340 350 43 ALA N N 121.082 0.02 1 341 351 44 GLN H H 8.22 0.006 1 342 351 44 GLN HA H 3.983 0.004 1 343 351 44 GLN HB2 H 2.119 0.006 . 344 351 44 GLN HB3 H 2.008 0.025 2 345 351 44 GLN HG2 H 2.399 0.011 . 346 351 44 GLN HG3 H 2.399 0.011 . 347 351 44 GLN C C 177.567 0 1 348 351 44 GLN CA C 58.102 0.036 1 349 351 44 GLN CB C 28.237 0.017 1 350 351 44 GLN CG C 33.962 0.064 1 351 351 44 GLN N N 118.09 0.072 1 352 352 45 THR H H 7.311 0.004 1 353 352 45 THR HA H 3.57 0.011 1 354 352 45 THR HB H 3.49 0 1 355 352 45 THR HG2 H 1.527 2.604 . 356 352 45 THR C C 175.853 0 1 357 352 45 THR CA C 66.391 0.06 1 358 352 45 THR CB C 68.599 0 1 359 352 45 THR CG2 C 19.734 0 . 360 352 45 THR N N 115.735 0.024 1 361 353 46 VAL H H 8.062 0.005 1 362 353 46 VAL HA H 4.309 0.007 1 363 353 46 VAL HB H 2.353 0.004 1 364 353 46 VAL HG1 H 0.868 0.004 . 365 353 46 VAL HG2 H 0.922 0.007 . 366 353 46 VAL C C 177.315 0 1 367 353 46 VAL CA C 61.644 0.026 1 368 353 46 VAL CB C 32.646 0.089 1 369 353 46 VAL CG1 C 22.053 0.149 2 370 353 46 VAL CG2 C 19.241 0.015 2 371 353 46 VAL N N 111.588 0.045 1 372 354 47 GLY H H 7.991 0.004 1 373 354 47 GLY HA2 H 3.947 0.014 . 374 354 47 GLY HA3 H 3.852 0 2 375 354 47 GLY C C 175.127 0 1 376 354 47 GLY CA C 46.935 0.004 1 377 354 47 GLY N N 112.16 0.063 1 378 355 48 ASN H H 8.882 0.006 1 379 355 48 ASN HA H 4.943 0.008 1 380 355 48 ASN HB2 H 2.843 0.008 . 381 355 48 ASN HB3 H 2.843 0.008 . 382 355 48 ASN C C 177.697 0 1 383 355 48 ASN CA C 53.288 0.012 1 384 355 48 ASN CB C 38.72 0.042 1 385 355 48 ASN N N 122.906 0.031 1 386 356 49 THR H H 7.892 0.007 1 387 356 49 THR HA H 3.65 0.009 1 388 356 49 THR HB H 3.492 0.009 1 389 356 49 THR HG2 H 0.558 0.008 . 390 356 49 THR C C 173.963 0 1 391 356 49 THR CA C 66.284 0.061 1 392 356 49 THR CB C 70.021 0.037 1 393 356 49 THR CG2 C 20.923 0.025 . 394 356 49 THR N N 116.346 0.033 1 395 357 50 TYR H H 8.722 0.005 1 396 357 50 TYR HA H 4.857 0.012 1 397 357 50 TYR HB2 H 3.266 0.008 . 398 357 50 TYR HB3 H 2.593 0.014 2 399 357 50 TYR HD1 H 6.935 0.015 . 400 357 50 TYR HD2 H 6.935 0.015 . 401 357 50 TYR HE1 H 6.741 0.009 . 402 357 50 TYR HE2 H 6.741 0.009 . 403 357 50 TYR C C 175.145 0 1 404 357 50 TYR CA C 56.949 0.038 1 405 357 50 TYR CB C 39.403 0.062 1 406 357 50 TYR N N 118.814 0.019 1 407 358 51 GLY H H 7.59 0.006 1 408 358 51 GLY HA2 H 4.001 0.016 . 409 358 51 GLY HA3 H 3.87 0.01 2 410 358 51 GLY C C 174.764 0 1 411 358 51 GLY CA C 45.617 0.123 1 412 358 51 GLY N N 106.659 0.052 1 413 359 52 ASN H H 8.682 0.004 1 414 359 52 ASN HA H 4.752 0.005 1 415 359 52 ASN HB2 H 2.776 0.009 . 416 359 52 ASN HB3 H 2.624 0.007 2 417 359 52 ASN HD21 H 6.768 0.028 2 418 359 52 ASN HD22 H 7.535 0.003 2 419 359 52 ASN C C 173.9 0 1 420 359 52 ASN CA C 52.317 0.079 1 421 359 52 ASN CB C 36.714 0.061 1 422 359 52 ASN N N 122.253 0.021 1 423 359 52 ASN ND2 N 112.104 0.214 1 424 360 53 PHE H H 7.34 0.009 1 425 360 53 PHE HA H 4.851 0.004 1 426 360 53 PHE HB2 H 3.279 0.01 . 427 360 53 PHE HB3 H 2.831 0.012 2 428 360 53 PHE HD1 H 7.317 0.007 . 429 360 53 PHE HD2 H 7.317 0.007 . 430 360 53 PHE HE1 H 7.171 0.015 . 431 360 53 PHE HE2 H 7.171 0.015 . 432 360 53 PHE C C 174.248 0 1 433 360 53 PHE CA C 56.819 0.084 1 434 360 53 PHE CB C 40.933 0.036 1 435 360 53 PHE N N 119.003 0.03 1 436 361 54 SER H H 9.075 0.009 1 437 361 54 SER HA H 4.968 0.006 1 438 361 54 SER HB2 H 4.017 0.005 . 439 361 54 SER HB3 H 4.108 0.004 2 440 361 54 SER C C 173.263 0 1 441 361 54 SER CA C 56.193 0.06 1 442 361 54 SER CB C 65.888 0.071 1 443 361 54 SER N N 115.704 0.077 1 444 362 55 LEU H H 8.302 0.011 1 445 362 55 LEU HA H 5.795 0.007 1 446 362 55 LEU HB2 H 2.4 0.012 . 447 362 55 LEU HB3 H 1.495 0.01 2 448 362 55 LEU HD1 H 1.123 0.007 . 449 362 55 LEU HD2 H 1.176 0.01 . 450 362 55 LEU HG H 2.072 0.007 1 451 362 55 LEU C C 175.314 0 1 452 362 55 LEU CA C 53.82 0.018 1 453 362 55 LEU CB C 46.532 0.041 1 454 362 55 LEU CD1 C 25.722 0.012 2 455 362 55 LEU CD2 C 23.573 0.073 2 456 362 55 LEU N N 119.732 0.028 1 457 363 56 ALA H H 8.623 0.004 1 458 363 56 ALA HA H 4.928 0.012 1 459 363 56 ALA HB H 1.134 0.006 . 460 363 56 ALA C C 177.067 0 1 461 363 56 ALA CA C 50.566 0.064 1 462 363 56 ALA CB C 23.879 0.031 1 463 363 56 ALA N N 121.922 0.047 1 464 364 57 THR H H 8.187 0.043 1 465 364 57 THR HA H 4.536 0.004 1 466 364 57 THR HB H 4.42 0.011 1 467 364 57 THR HG2 H 1.236 0.007 . 468 364 57 THR C C 174.385 0 1 469 364 57 THR CA C 61.644 0.032 1 470 364 57 THR CB C 70.166 0.024 1 471 364 57 THR CG2 C 22.706 0.291 . 472 364 57 THR N N 110.14 0.033 1 473 365 58 MET H H 8.223 0.005 1 474 365 58 MET HA H 4.151 0.005 1 475 365 58 MET HB2 H 1.795 0.009 . 476 365 58 MET HB3 H 1.641 0.01 2 477 365 58 MET HG2 H 2.324 0.006 . 478 365 58 MET HG3 H 2.209 0.012 2 479 365 58 MET C C 175.934 0 1 480 365 58 MET CA C 57.032 0 1 481 365 58 MET CB C 33.69 0.142 1 482 365 58 MET CE C 25.156 0 1 483 365 58 MET CG C 32.489 0 1 484 365 58 MET N N 118.619 0.046 1 485 366 59 PHE H H 7.826 0.006 1 486 366 59 PHE HA H 4.529 0.009 1 487 366 59 PHE HB2 H 2.921 0.003 . 488 366 59 PHE HB3 H 3.05 0.007 2 489 366 59 PHE HD1 H 7.252 0.005 . 490 366 59 PHE HD2 H 7.252 0.005 . 491 366 59 PHE HE1 H 7.346 0.001 . 492 366 59 PHE HE2 H 7.346 0.001 . 493 366 59 PHE CA C 56.295 0 1 494 366 59 PHE CB C 40.86 0.029 1 495 366 59 PHE CD1 C 51.41 0 . 496 366 59 PHE CD2 C 51.41 0 . 497 366 59 PHE N N 116.266 0.027 1 498 367 60 PRO HA H 4.144 0.002 1 499 367 60 PRO HB2 H 2.067 0.009 . 500 367 60 PRO HB3 H 1.742 0.013 2 501 367 60 PRO HD2 H 3.417 0.005 . 502 367 60 PRO HD3 H 3.417 0.005 . 503 367 60 PRO HG2 H 1.635 0.003 . 504 367 60 PRO HG3 H 1.635 0.003 . 505 367 60 PRO C C 175.349 0 1 506 367 60 PRO CA C 63.109 0.03 1 507 367 60 PRO CB C 33.939 0.066 1 508 367 60 PRO CD C 49.997 0.175 1 509 367 60 PRO CG C 25.436 0 1 510 368 61 ARG H H 8.564 0.006 1 511 368 61 ARG HA H 4.261 0.005 1 512 368 61 ARG HB2 H 1.719 0.011 . 513 368 61 ARG HB3 H 1.719 0.011 . 514 368 61 ARG HD2 H 3.163 0.007 . 515 368 61 ARG HD3 H 3.163 0.007 . 516 368 61 ARG HG2 H 1.511 0.007 . 517 368 61 ARG HG3 H 1.511 0.007 . 518 368 61 ARG C C 175.636 0 1 519 368 61 ARG CA C 56.221 0.004 1 520 368 61 ARG CB C 29.089 0.028 1 521 368 61 ARG CD C 42.718 0.162 1 522 368 61 ARG CG C 29.729 0 . 523 368 61 ARG N N 123.053 0.049 1 524 369 62 ARG H H 7.671 0.005 1 525 369 62 ARG HA H 4.305 0.003 1 526 369 62 ARG HB2 H 1.569 0.007 . 527 369 62 ARG HB3 H 1.41 0.003 2 528 369 62 ARG HD2 H 2.887 0.009 . 529 369 62 ARG HD3 H 2.887 0.009 . 530 369 62 ARG HE H 7.078 0.008 1 531 369 62 ARG HG2 H 1.293 0.008 . 532 369 62 ARG HG3 H 1.135 0.004 2 533 369 62 ARG C C 173.71 0 1 534 369 62 ARG CA C 55.609 0 1 535 369 62 ARG CB C 31.937 0.027 1 536 369 62 ARG CD C 43.716 0 1 537 369 62 ARG CG C 27.499 0 1 538 369 62 ARG N N 129.289 0.059 1 539 369 62 ARG NE N 114.813 0.051 1 540 370 63 GLU H H 8.641 0.008 1 541 370 63 GLU HA H 4.345 0.004 1 542 370 63 GLU HB2 H 1.975 0.009 . 543 370 63 GLU HB3 H 1.812 0.006 2 544 370 63 GLU HG2 H 2.239 0.008 . 545 370 63 GLU HG3 H 2.239 0.008 . 546 370 63 GLU CA C 55.703 0.009 1 547 370 63 GLU CB C 30.595 0.004 1 548 370 63 GLU CG C 36.776 0.025 1 549 370 63 GLU N N 126.457 0.052 1 550 371 64 PHE H H 8.207 0.005 1 551 371 64 PHE HA H 4.842 0.008 1 552 371 64 PHE HB2 H 2.784 0.006 . 553 371 64 PHE HB3 H 2.784 0.006 . 554 371 64 PHE HD1 H 7.117 0.001 . 555 371 64 PHE HD2 H 7.117 0.001 . 556 371 64 PHE HE1 H 6.519 0.002 . 557 371 64 PHE HE2 H 6.519 0.002 . 558 371 64 PHE C C 177.233 0 1 559 371 64 PHE CA C 59.045 0.02 1 560 371 64 PHE CB C 38.517 0.055 1 561 371 64 PHE N N 124.818 0.042 1 562 372 65 THR H H 9.64 0.006 1 563 372 65 THR HA H 4.648 0.001 1 564 372 65 THR HB H 4.697 0.014 1 565 372 65 THR HG2 H 1.35 0.005 . 566 372 65 THR C C 175.267 0 1 567 372 65 THR CA C 60.46 0 1 568 372 65 THR CB C 71.663 0.054 1 569 372 65 THR CG2 C 21.707 0 . 570 372 65 THR N N 117.233 0.019 1 571 373 66 LYS H H 8.684 0.005 1 572 373 66 LYS HA H 4.118 0.009 1 573 373 66 LYS HB2 H 1.864 0.006 . 574 373 66 LYS HB3 H 1.953 0.004 2 575 373 66 LYS HD2 H 1.72 0.003 . 576 373 66 LYS HD3 H 1.72 0.003 . 577 373 66 LYS HE2 H 3.007 0.009 . 578 373 66 LYS HE3 H 3.007 0.009 . 579 373 66 LYS HG2 H 1.526 0.006 . 580 373 66 LYS HG3 H 1.526 0.006 . 581 373 66 LYS C C 179.959 0 1 582 373 66 LYS CA C 60.227 0 1 583 373 66 LYS CB C 32.32 0.014 1 584 373 66 LYS CD C 29.306 0.131 1 585 373 66 LYS CE C 42.059 0.25 1 586 373 66 LYS CG C 24.881 0.082 1 587 373 66 LYS N N 118.507 0.022 1 588 374 67 GLU H H 8.422 0.005 1 589 374 67 GLU HA H 4.064 0.002 1 590 374 67 GLU HB2 H 1.994 0.011 . 591 374 67 GLU HB3 H 1.994 0.011 . 592 374 67 GLU HG2 H 2.404 0.003 . 593 374 67 GLU HG3 H 2.3 0.004 2 594 374 67 GLU C C 179.106 0 1 595 374 67 GLU CA C 59.291 0.015 1 596 374 67 GLU CB C 29.042 0.041 1 597 374 67 GLU CG C 36.922 0.045 1 598 374 67 GLU N N 117.351 0.029 1 599 375 68 ASP H H 7.829 0.004 1 600 375 68 ASP HA H 4.262 0.007 1 601 375 68 ASP HB2 H 3.014 0.013 . 602 375 68 ASP HB3 H 2.348 0.008 2 603 375 68 ASP C C 178.067 0 1 604 375 68 ASP CA C 57.448 0.027 1 605 375 68 ASP CB C 40.699 0.043 1 606 375 68 ASP N N 120.697 0.049 1 607 376 69 TYR H H 7.286 0.005 1 608 376 69 TYR HA H 4.045 0.005 1 609 376 69 TYR HB2 H 3.253 0.019 . 610 376 69 TYR HB3 H 2.924 0.007 2 611 376 69 TYR HD1 H 7.059 0.009 . 612 376 69 TYR HD2 H 7.059 0.009 . 613 376 69 TYR HE1 H 6.531 0.01 . 614 376 69 TYR HE2 H 6.531 0.01 . 615 376 69 TYR C C 175.829 0 1 616 376 69 TYR CA C 62.292 0.035 1 617 376 69 TYR CB C 37.438 0.017 1 618 376 69 TYR CD1 C 30.157 0 . 619 376 69 TYR CD2 C 30.157 0 . 620 376 69 TYR N N 113.834 0.028 1 621 377 70 LYS H H 7.188 0.005 1 622 377 70 LYS HA H 4.421 0.007 1 623 377 70 LYS HB2 H 2.073 0.01 . 624 377 70 LYS HB3 H 1.837 0.003 2 625 377 70 LYS HD2 H 1.724 0.009 . 626 377 70 LYS HD3 H 1.724 0.009 . 627 377 70 LYS HE2 H 3 0.007 . 628 377 70 LYS HE3 H 3 0.007 . 629 377 70 LYS HG2 H 1.522 0.011 . 630 377 70 LYS HG3 H 1.522 0.011 . 631 377 70 LYS C C 177.294 0 1 632 377 70 LYS CA C 56.154 0.003 1 633 377 70 LYS CB C 33.105 0.028 1 634 377 70 LYS CD C 29.304 0 1 635 377 70 LYS CE C 42.506 0 1 636 377 70 LYS CG C 25.284 0 1 637 377 70 LYS N N 114.504 0.03 1 638 378 71 LYS H H 7.66 0.005 1 639 378 71 LYS HA H 4.275 0.006 1 640 378 71 LYS HB2 H 2.055 0.015 . 641 378 71 LYS HB3 H 1.755 0.003 2 642 378 71 LYS HD2 H 1.714 0.009 . 643 378 71 LYS HD3 H 1.714 0.009 . 644 378 71 LYS HE2 H 2.958 0.001 2 645 378 71 LYS HE3 H 2.86 0.009 2 646 378 71 LYS HG2 H 1.445 0.01 . 647 378 71 LYS HG3 H 1.445 0.01 . 648 378 71 LYS C C 174.989 0 1 649 378 71 LYS CA C 56.27 0.009 1 650 378 71 LYS CB C 33.602 0.125 1 651 378 71 LYS CD C 49.797 0.034 . 652 378 71 LYS CE C 42.355 0.168 1 653 378 71 LYS CG C 26.195 0 1 654 378 71 LYS N N 120.689 0.038 1 655 379 72 LYS H H 8.548 0.005 1 656 379 72 LYS HA H 4.324 0.011 1 657 379 72 LYS HB2 H 1.787 0.004 . 658 379 72 LYS HB3 H 1.628 0.009 2 659 379 72 LYS HD2 H 1.657 0.004 . 660 379 72 LYS HD3 H 1.657 0.004 . 661 379 72 LYS HE2 H 3.071 0.007 . 662 379 72 LYS HE3 H 3.071 0.007 . 663 379 72 LYS HG2 H 1.48 0.005 . 664 379 72 LYS HG3 H 1.48 0.005 . 665 379 72 LYS C C 178.822 0 1 666 379 72 LYS CA C 55.862 0.032 1 667 379 72 LYS CB C 34.119 0.076 1 668 379 72 LYS CE C 41.975 0.184 1 669 379 72 LYS CG C 25.274 0 1 670 379 72 LYS N N 117.893 0.039 1 671 380 73 LEU H H 8.633 0.007 1 672 380 73 LEU HA H 3.688 0.01 1 673 380 73 LEU HB2 H 1.946 0.01 . 674 380 73 LEU HB3 H 0.903 0.012 2 675 380 73 LEU HD1 H 0.631 0.004 . 676 380 73 LEU HD2 H 0.412 0.006 . 677 380 73 LEU HG H 1.964 0 1 678 380 73 LEU C C 180.354 0 1 679 380 73 LEU CA C 59.079 0.015 1 680 380 73 LEU CB C 40.295 0.037 1 681 380 73 LEU CD1 C 27.144 0 2 682 380 73 LEU CD2 C 23.271 0.072 2 683 380 73 LEU N N 121.119 0.066 1 684 381 74 LEU H H 8.216 0.005 1 685 381 74 LEU HA H 4.031 0.006 1 686 381 74 LEU HB2 H 1.419 0.003 . 687 381 74 LEU HB3 H 1.507 0.01 2 688 381 74 LEU HD1 H 0.819 0.011 . 689 381 74 LEU HD2 H 0.819 0.011 . 690 381 74 LEU C C 179.328 0 1 691 381 74 LEU CA C 58.058 0 1 692 381 74 LEU CB C 42.496 0.057 1 693 381 74 LEU CD1 C 25.992 0 2 694 381 74 LEU CD2 C 24.654 0 2 695 381 74 LEU N N 115.162 0.064 1 696 382 75 ASP H H 7.055 0.005 1 697 382 75 ASP HA H 4.554 0.016 1 698 382 75 ASP HB2 H 2.817 0.007 . 699 382 75 ASP HB3 H 2.817 0.007 . 700 382 75 ASP C C 177.312 0 1 701 382 75 ASP CA C 56.65 0 1 702 382 75 ASP CB C 40.868 0.062 1 703 382 75 ASP N N 120.115 0.039 1 704 383 76 LEU H H 7.319 0.004 1 705 383 76 LEU HA H 4.398 0.004 1 706 383 76 LEU HB2 H 1.564 0.014 . 707 383 76 LEU HB3 H 1.631 0.003 2 708 383 76 LEU HD1 H 0.564 0.062 . 709 383 76 LEU HD2 H 0.84 0.074 . 710 383 76 LEU HG H 1.459 0.004 1 711 383 76 LEU C C 174.963 0 1 712 383 76 LEU CA C 54.349 0.008 1 713 383 76 LEU CB C 43.7 0.053 1 714 383 76 LEU CD1 C 28.529 0.041 2 715 383 76 LEU CD2 C 22.8 0 2 716 383 76 LEU CG C 26.606 0 1 717 383 76 LEU N N 119.877 0.021 1 718 384 77 GLU H H 7.75 0.004 1 719 384 77 GLU HA H 4.176 0.008 1 720 384 77 GLU HB2 H 2.329 0.006 . 721 384 77 GLU HB3 H 2.329 0.006 . 722 384 77 GLU HG2 H 2.21 0.007 . 723 384 77 GLU HG3 H 2.21 0.007 . 724 384 77 GLU C C 176.271 0 1 725 384 77 GLU CA C 57.749 0.044 1 726 384 77 GLU CB C 26.398 0.115 1 727 384 77 GLU CG C 36.892 0.017 1 728 384 77 GLU N N 112.214 0.058 1 729 385 78 LEU H H 7.464 0.005 1 730 385 78 LEU HA H 4.307 0.004 1 731 385 78 LEU HB2 H 1.335 0.009 . 732 385 78 LEU HB3 H 1.335 0.009 . 733 385 78 LEU HD1 H 0.613 0.002 . 734 385 78 LEU HD2 H 0.555 0.011 . 735 385 78 LEU HG H 1.523 0.007 1 736 385 78 LEU C C 172.522 0 1 737 385 78 LEU CA C 53.857 0.023 1 738 385 78 LEU CB C 41.353 0.066 1 739 385 78 LEU CD1 C 27.341 0 2 740 385 78 LEU CD2 C 22.71 0 2 741 385 78 LEU N N 116.513 0.022 1 742 386 79 ALA H H 6.984 0.005 1 743 386 79 ALA HA H 4.401 0.004 1 744 386 79 ALA HB H 1.142 0.007 . 745 386 79 ALA CA C 48.547 0.046 1 746 386 79 ALA CB C 20.527 0 1 747 386 79 ALA N N 114.551 0.041 1 748 387 80 PRO HA H 4.778 0.007 1 749 387 80 PRO HB2 H 2.504 0.007 . 750 387 80 PRO HB3 H 2.251 0.009 2 751 387 80 PRO HD2 H 3.798 0.01 . 752 387 80 PRO HD3 H 3.461 0.007 2 753 387 80 PRO HG2 H 1.994 0.016 . 754 387 80 PRO HG3 H 1.994 0.016 . 755 387 80 PRO C C 176.494 0 1 756 387 80 PRO CA C 63.8 0 1 757 387 80 PRO CB C 34.779 0.059 1 758 387 80 PRO CD C 50.454 0.089 1 759 387 80 PRO CG C 24.838 0 1 760 388 81 SER H H 7.523 0.005 1 761 388 81 SER HA H 5.479 0.01 1 762 388 81 SER HB2 H 3.857 0.008 . 763 388 81 SER HB3 H 3.857 0.008 . 764 388 81 SER C C 172.491 0 1 765 388 81 SER CA C 57.213 0.052 1 766 388 81 SER CB C 65.312 0.054 1 767 388 81 SER N N 117.226 0.033 1 768 389 82 ALA H H 8.343 0.005 1 769 389 82 ALA HA H 4.674 0.006 1 770 389 82 ALA HB H 1.261 0 1 771 389 82 ALA C C 175.74 0 1 772 389 82 ALA CA C 51.892 0.096 1 773 389 82 ALA CB C 24.438 0.062 1 774 389 82 ALA N N 122.492 0.018 1 775 390 83 SER H H 8.484 0.003 1 776 390 83 SER HA H 5.533 0.013 1 777 390 83 SER HB2 H 3.709 0.007 . 778 390 83 SER HB3 H 3.709 0.007 . 779 390 83 SER C C 173.293 0 1 780 390 83 SER CA C 57.311 0.117 1 781 390 83 SER CB C 65.036 0.06 1 782 390 83 SER N N 115.648 0.023 1 783 391 84 VAL H H 9.092 0.006 1 784 391 84 VAL HA H 4.915 0.013 1 785 391 84 VAL HB H 1.927 0.006 1 786 391 84 VAL HG1 H 0.808 0.012 . 787 391 84 VAL HG2 H 0.508 0.007 . 788 391 84 VAL C C 173.7 0 1 789 391 84 VAL CA C 58.947 0 1 790 391 84 VAL CB C 35.004 0.092 1 791 391 84 VAL CG1 C 21.382 0.393 . 792 391 84 VAL CG2 C 21.382 0.393 . 793 391 84 VAL N N 120.165 0.015 1 794 392 85 VAL H H 9.346 0.005 1 795 392 85 VAL HA H 4.675 0.011 1 796 392 85 VAL HB H 1.845 0.005 1 797 392 85 VAL HG1 H 0.786 0.012 . 798 392 85 VAL HG2 H 0.786 0.012 . 799 392 85 VAL C C 173.979 0 1 800 392 85 VAL CA C 60.141 0.03 1 801 392 85 VAL CB C 34.26 0.113 1 802 392 85 VAL CG1 C 21.348 0.097 . 803 392 85 VAL CG2 C 21.348 0.097 . 804 392 85 VAL N N 121.126 0.037 1 805 393 86 LEU H H 7.991 0.004 1 806 393 86 LEU HA H 4.825 0.005 1 807 393 86 LEU HB2 H 1.376 0.009 . 808 393 86 LEU HB3 H 1.134 0.008 2 809 393 86 LEU HD1 H 0.112 0.009 . 810 393 86 LEU HD2 H 0.068 0.006 . 811 393 86 LEU HG H 1.28 0 1 812 393 86 LEU C C 175.126 0 1 813 393 86 LEU CA C 56.039 0.015 1 814 393 86 LEU CB C 43.621 0.053 1 815 393 86 LEU CD1 C 26.029 0.029 2 816 393 86 LEU CD2 C 24.532 0.105 2 817 393 86 LEU CG C 29.622 0 1 818 393 86 LEU N N 126.777 0.038 1 819 394 87 LEU H H 8.858 0.004 1 820 394 87 LEU HA H 4.932 0.003 1 821 394 87 LEU HB2 H 1.376 0.009 . 822 394 87 LEU HB3 H 1.817 0.01 2 823 394 87 LEU CA C 50.909 0.06 1 824 394 87 LEU CB C 41.939 0.144 1 825 394 87 LEU N N 127.396 0.057 1 826 395 88 PRO HA H 4.601 0.006 1 827 395 88 PRO HB2 H 2.521 0.006 . 828 395 88 PRO HB3 H 2.096 0.007 2 829 395 88 PRO HD2 H 3.76 0.003 . 830 395 88 PRO HD3 H 3.91 0.007 2 831 395 88 PRO HG2 H 1.775 0.004 . 832 395 88 PRO HG3 H 2.165 0.009 2 833 395 88 PRO C C 176.205 0 1 834 395 88 PRO CA C 62.986 0.035 1 835 395 88 PRO CB C 32.89 0.029 1 836 395 88 PRO CD C 51.005 0.052 1 837 395 88 PRO CG C 28.616 0 1 838 396 89 ALA H H 8.22 0.005 1 839 396 89 ALA HA H 4.426 0.005 1 840 396 89 ALA HB H 1.386 0.008 . 841 396 89 ALA C C 177.033 0 1 842 396 89 ALA CA C 52.308 0.084 1 843 396 89 ALA CB C 20.42 0.03 1 844 396 89 ALA N N 124.7 0.042 1 845 397 90 GLY H H 8.07 0.005 1 846 397 90 GLY CA C 46.312 0 1 847 397 90 GLY N N 114.934 0.027 1 stop_ save_