data_25066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of UBA domain of DNA-damage-inducible 1 protein (Ddi1) ; _BMRB_accession_number 25066 _BMRB_flat_file_name bmr25066.str _Entry_type original _Submission_date 2014-07-02 _Accession_date 2014-07-02 _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 Zhang Daoning . . 2 Fushman David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 246 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25088 Ddi1UBL stop_ _Original_release_date 2015-02-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'DNA-damage-inducible 1 protein (Ddi1) contains an uncharacteristic ubiquitin-like domain' _Citation_status submitted _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 Nowicka Urszula . . 2 Zhang Daoning . . 3 Walker Olivier . . 4 Castaneda Calos A. . 5 Krutauz Daria . . 6 Chen Tony . . 7 Reis Noa . . 8 Glickman Michael H. . 9 Fushman David . . stop_ _Journal_abbreviation Structure _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 'UBA domain of DNA-damage-inducible 1 protein (Ddi1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBA domain of DNA-damage-inducible 1 protein (Ddi1)' $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 entity _Molecular_mass 4745.415 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; GSATFPEQTIKQLMDLGFPR DAVVKALKQTNGNAEFAASL LFQS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 386 GLY 2 387 SER 3 388 ALA 4 389 THR 5 390 PHE 6 391 PRO 7 392 GLU 8 393 GLN 9 394 THR 10 395 ILE 11 396 LYS 12 397 GLN 13 398 LEU 14 399 MET 15 400 ASP 16 401 LEU 17 402 GLY 18 403 PHE 19 404 PRO 20 405 ARG 21 406 ASP 22 407 ALA 23 408 VAL 24 409 VAL 25 410 LYS 26 411 ALA 27 412 LEU 28 413 LYS 29 414 GLN 30 415 THR 31 416 ASN 32 417 GLY 33 418 ASN 34 419 ALA 35 420 GLU 36 421 PHE 37 422 ALA 38 423 ALA 39 424 SER 40 425 LEU 41 426 LEU 42 427 PHE 43 428 GLN 44 429 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2MR9 "Nmr Structure Of Uba Domain Of Dna-damage-inducible 1 Protein (ddi1)" 100.00 44 100.00 100.00 5.59e-22 PDB 2MRO "Structure Of The Complex Of Ubiquitin And The Uba Domain From Dna- Damage-inducible 1 Protein (ddi1)" 100.00 44 100.00 100.00 5.59e-22 DBJ GAA22973 "K7_Ddi1p [Saccharomyces cerevisiae Kyokai no. 7]" 90.91 428 100.00 100.00 2.16e-17 EMBL CAY79329 "Ddi1p [Saccharomyces cerevisiae EC1118]" 90.91 428 100.00 100.00 2.27e-17 GB AAB64670 "Yer143wp [Saccharomyces cerevisiae]" 90.91 428 100.00 100.00 2.27e-17 GB AAB82066 "cis_acting element [Saccharomyces cerevisiae]" 90.91 428 100.00 100.00 2.27e-17 GB AAC18522 "v-SNARE-master 1 [Saccharomyces cerevisiae]" 90.91 428 100.00 100.00 2.27e-17 GB AAT92964 "YER143W [Saccharomyces cerevisiae]" 90.91 428 100.00 100.00 2.27e-17 GB AHY75700 "Ddi1p [Saccharomyces cerevisiae YJM993]" 90.91 428 100.00 100.00 2.27e-17 REF NP_011070 "Ddi1p [Saccharomyces cerevisiae S288c]" 90.91 428 100.00 100.00 2.27e-17 SP P40087 "RecName: Full=DNA damage-inducible protein 1; AltName: Full=v-SNARE-master 1" 90.91 428 100.00 100.00 2.27e-17 TPG DAA07804 "TPA: Ddi1p [Saccharomyces cerevisiae S288c]" 90.91 428 100.00 100.00 2.27e-17 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 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 BL21(DE3)pLysS 'pGEX 4T2' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1mM Ddi1UBA sample in pH6.8 20mM Sodium Phosphate Buffer, containing 7% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' D2O 7 % '[U-99% 2H]' H2O 93 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'liquid crystal' _Details '0.5mM Ddi1UBA sample in liquid crystalline medium' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 15N]' D2O 7 % '[U-99% 2H]' H2O 43 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' C12E5 5 % 'natural abundance' n-hexanol 45 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details 'Computer Aided Resonance Assignment' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 'data analysis' stop_ _Details 'Bruker TopSpin program' save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift calculation' 'structure solution' refinement stop_ _Details 'Ambiguous Restraints for Iterative Assignment' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_RDC_6 _Saveframe_category NMR_applied_experiment _Experiment_name RDC _Sample_label $sample_2 save_ save_RDC_7 _Saveframe_category NMR_applied_experiment _Experiment_name RDC _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298.2 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 10 . mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308.2 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 10 . mM 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 TMS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TMS N 15 nitrogen ppm 0.00 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '3D 1H-15N 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 'UBA domain of DNA-damage-inducible 1 protein (Ddi1)' _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 1 389 4 THR H H 7.699 0.020 1 2 389 4 THR HA H 3.996 0.020 1 3 389 4 THR HB H 3.815 0.020 1 4 389 4 THR HG2 H 0.890 0.020 1 5 389 4 THR N N 113.481 0.3 1 6 390 5 PHE H H 8.034 0.020 1 7 390 5 PHE HA H 4.887 0.020 1 8 390 5 PHE HB2 H 3.009 0.020 2 9 390 5 PHE HB3 H 2.379 0.020 2 10 390 5 PHE HD1 H 7.120 0.020 1 11 390 5 PHE HD2 H 7.120 0.020 1 12 390 5 PHE HE1 H 7.009 0.020 1 13 390 5 PHE HE2 H 7.009 0.020 1 14 390 5 PHE HZ H 6.925 0.020 1 15 390 5 PHE N N 121.531 0.3 1 16 391 6 PRO HA H 4.375 0.020 1 17 391 6 PRO HB2 H 2.434 0.020 2 18 391 6 PRO HB3 H 2.175 0.020 2 19 391 6 PRO HG2 H 2.021 0.020 2 20 391 6 PRO HG3 H 1.954 0.020 2 21 391 6 PRO HD2 H 3.614 0.020 2 22 391 6 PRO HD3 H 4.035 0.020 2 23 392 7 GLU H H 8.967 0.020 1 24 392 7 GLU HA H 3.928 0.020 1 25 392 7 GLU HB2 H 1.996 0.020 2 26 392 7 GLU HB3 H 1.884 0.020 2 27 392 7 GLU HG2 H 2.310 0.020 1 28 392 7 GLU HG3 H 2.310 0.020 1 29 392 7 GLU N N 126.390 0.3 1 30 393 8 GLN H H 9.046 0.020 1 31 393 8 GLN HA H 3.995 0.020 1 32 393 8 GLN HB2 H 1.929 0.020 2 33 393 8 GLN HB3 H 2.019 0.020 2 34 393 8 GLN HG2 H 2.356 0.020 1 35 393 8 GLN HG3 H 2.356 0.020 1 36 393 8 GLN HE21 H 7.475 0.020 1 37 393 8 GLN HE22 H 6.831 0.020 1 38 393 8 GLN N N 116.282 0.3 1 39 393 8 GLN NE2 N 111.717 0.3 1 40 394 9 THR H H 7.072 0.020 1 41 394 9 THR HA H 4.126 0.020 1 42 394 9 THR HB H 3.883 0.020 1 43 394 9 THR HG2 H 1.091 0.020 1 44 394 9 THR N N 116.775 0.3 1 45 395 10 ILE H H 7.342 0.020 1 46 395 10 ILE HA H 3.276 0.020 1 47 395 10 ILE HB H 1.772 0.020 1 48 395 10 ILE HG12 H 1.456 0.020 1 49 395 10 ILE HG13 H 1.456 0.020 1 50 395 10 ILE HG2 H 0.761 0.020 1 51 395 10 ILE HD1 H 0.508 0.020 1 52 395 10 ILE N N 120.842 0.3 1 53 396 11 LYS H H 8.586 0.020 1 54 396 11 LYS HA H 3.906 0.020 1 55 396 11 LYS HB2 H 1.804 0.020 1 56 396 11 LYS HB3 H 1.804 0.020 1 57 396 11 LYS HG2 H 1.383 0.020 1 58 396 11 LYS HG3 H 1.383 0.020 1 59 396 11 LYS HD2 H 1.526 0.020 2 60 396 11 LYS HD3 H 1.697 0.020 2 61 396 11 LYS HE2 H 2.932 0.020 1 62 396 11 LYS HE3 H 2.932 0.020 1 63 396 11 LYS N N 119.216 0.3 1 64 397 12 GLN H H 7.589 0.020 1 65 397 12 GLN HA H 3.973 0.020 1 66 397 12 GLN HB2 H 2.176 0.020 2 67 397 12 GLN HB3 H 2.087 0.020 2 68 397 12 GLN HG2 H 2.469 0.020 2 69 397 12 GLN HG3 H 2.279 0.020 2 70 397 12 GLN HE21 H 7.298 0.020 1 71 397 12 GLN HE22 H 6.679 0.020 1 72 397 12 GLN N N 117.046 0.3 1 73 397 12 GLN NE2 N 110.124 0.3 1 74 398 13 LEU H H 7.219 0.020 1 75 398 13 LEU HA H 4.197 0.020 1 76 398 13 LEU HB2 H 1.839 0.020 2 77 398 13 LEU HB3 H 1.725 0.020 2 78 398 13 LEU HG H 1.054 0.020 1 79 398 13 LEU HD1 H 0.627 0.020 1 80 398 13 LEU HD2 H 0.740 0.020 1 81 398 13 LEU N N 117.234 0.3 1 82 399 14 MET H H 8.777 0.020 1 83 399 14 MET HA H 4.468 0.020 1 84 399 14 MET HB2 H 2.311 0.020 2 85 399 14 MET HB3 H 2.109 0.020 2 86 399 14 MET HG2 H 2.603 0.020 2 87 399 14 MET HG3 H 2.423 0.020 2 88 399 14 MET HE H 0.777 0.020 1 89 399 14 MET N N 120.717 0.3 1 90 400 15 ASP H H 8.542 0.020 1 91 400 15 ASP HA H 4.398 0.020 1 92 400 15 ASP HB2 H 2.759 0.020 2 93 400 15 ASP HB3 H 2.625 0.020 2 94 400 15 ASP N N 119.445 0.3 1 95 401 16 LEU H H 7.398 0.020 1 96 401 16 LEU HA H 4.265 0.020 1 97 401 16 LEU HB2 H 2.334 0.020 2 98 401 16 LEU HB3 H 2.063 0.020 2 99 401 16 LEU HG H 1.750 0.020 1 100 401 16 LEU HD1 H 0.941 0.020 1 101 401 16 LEU HD2 H 1.075 0.020 1 102 401 16 LEU N N 118.590 0.3 1 103 402 17 GLY H H 8.261 0.020 1 104 402 17 GLY HA2 H 3.870 0.020 2 105 402 17 GLY HA3 H 3.479 0.020 2 106 402 17 GLY N N 105.555 0.3 1 107 403 18 PHE H H 7.298 0.020 1 108 403 18 PHE HA H 4.894 0.020 1 109 403 18 PHE HB2 H 2.802 0.020 2 110 403 18 PHE HB3 H 2.198 0.020 2 111 403 18 PHE HD1 H 7.033 0.020 1 112 403 18 PHE HD2 H 7.033 0.020 1 113 403 18 PHE HE1 H 6.715 0.020 1 114 403 18 PHE HE2 H 6.715 0.020 1 115 403 18 PHE HZ H 6.151 0.020 1 116 403 18 PHE N N 117.881 0.3 1 117 404 19 PRO HA H 4.557 0.020 1 118 404 19 PRO HB2 H 2.332 0.020 2 119 404 19 PRO HB3 H 2.144 0.020 2 120 404 19 PRO HG2 H 2.042 0.020 1 121 404 19 PRO HG3 H 2.042 0.020 1 122 404 19 PRO HD2 H 3.735 0.020 2 123 404 19 PRO HD3 H 3.896 0.020 2 124 405 20 ARG H H 8.874 0.020 1 125 405 20 ARG HA H 3.565 0.020 1 126 405 20 ARG HB2 H 1.635 0.020 2 127 405 20 ARG HB3 H 1.929 0.020 2 128 405 20 ARG HG2 H 1.377 0.020 2 129 405 20 ARG HG3 H 1.447 0.020 2 130 405 20 ARG HD2 H 3.131 0.020 2 131 405 20 ARG HD3 H 3.047 0.020 2 132 405 20 ARG HE H 7.253 0.020 1 133 405 20 ARG N N 121.656 0.3 1 134 406 21 ASP H H 8.723 0.020 1 135 406 21 ASP HA H 4.176 0.020 1 136 406 21 ASP HB2 H 2.536 0.020 1 137 406 21 ASP HB3 H 2.536 0.020 1 138 406 21 ASP N N 114.415 0.3 1 139 407 22 ALA H H 6.960 0.020 1 140 407 22 ALA HA H 3.995 0.020 1 141 407 22 ALA HB H 1.389 0.020 1 142 407 22 ALA N N 121.426 0.3 1 143 408 23 VAL H H 7.756 0.020 1 144 408 23 VAL HA H 3.277 0.020 1 145 408 23 VAL HB H 2.151 0.020 1 146 408 23 VAL HG1 H 0.783 0.020 1 147 408 23 VAL HG2 H 0.898 0.020 1 148 408 23 VAL N N 119.445 0.3 1 149 409 24 VAL H H 8.520 0.020 1 150 409 24 VAL HA H 3.300 0.020 1 151 409 24 VAL HB H 2.038 0.020 1 152 409 24 VAL HG1 H 1.010 0.020 1 153 409 24 VAL HG2 H 1.010 0.020 1 154 409 24 VAL N N 118.736 0.3 1 155 410 25 LYS H H 7.488 0.020 1 156 410 25 LYS HA H 3.815 0.020 1 157 410 25 LYS HB2 H 1.766 0.020 1 158 410 25 LYS HB3 H 1.766 0.020 1 159 410 25 LYS HG2 H 1.461 0.020 2 160 410 25 LYS HG3 H 1.186 0.020 2 161 410 25 LYS HD2 H 1.561 0.020 1 162 410 25 LYS HE2 H 2.852 0.020 1 163 410 25 LYS N N 118.632 0.3 1 164 411 26 ALA H H 7.702 0.020 1 165 411 26 ALA HA H 3.928 0.020 1 166 411 26 ALA HB H 1.189 0.020 1 167 411 26 ALA N N 121.697 0.3 1 168 412 27 LEU H H 8.094 0.020 1 169 412 27 LEU HA H 3.523 0.020 1 170 412 27 LEU HB2 H 1.009 0.020 1 171 412 27 LEU HB3 H 1.009 0.020 1 172 412 27 LEU HG H 0.155 0.020 1 173 412 27 LEU HD1 H 0.020 0.020 1 174 412 27 LEU HD2 H -0.497 0.020 1 175 412 27 LEU N N 117.308 0.3 1 176 413 28 LYS H H 8.206 0.020 1 177 413 28 LYS HA H 4.129 0.020 1 178 413 28 LYS HB2 H 1.950 0.020 1 179 413 28 LYS HB3 H 1.950 0.020 1 180 413 28 LYS HG2 H 1.492 0.020 1 181 413 28 LYS HG3 H 1.492 0.020 1 182 413 28 LYS HD2 H 1.750 0.020 1 183 413 28 LYS HD3 H 1.750 0.020 1 184 413 28 LYS N N 119.362 0.3 1 185 414 29 GLN H H 7.701 0.020 1 186 414 29 GLN HA H 4.018 0.020 1 187 414 29 GLN HB2 H 2.153 0.020 2 188 414 29 GLN HB3 H 1.997 0.020 2 189 414 29 GLN HG2 H 2.376 0.020 2 190 414 29 GLN HG3 H 2.265 0.020 2 191 414 29 GLN HE21 H 7.253 0.020 1 192 414 29 GLN HE22 H 6.771 0.020 1 193 414 29 GLN N N 118.652 0.3 1 194 414 29 GLN NE2 N 111.333 0.3 1 195 415 30 THR H H 7.668 0.020 1 196 415 30 THR HA H 4.467 0.020 1 197 415 30 THR HB H 3.927 0.020 1 198 415 30 THR HG2 H 0.829 0.020 1 199 415 30 THR N N 106.842 0.3 1 200 416 31 ASN H H 7.824 0.020 1 201 416 31 ASN HA H 4.445 0.020 1 202 416 31 ASN HB2 H 3.118 0.020 2 203 416 31 ASN HB3 H 2.693 0.020 2 204 416 31 ASN HD21 H 7.544 0.020 1 205 416 31 ASN HD22 H 6.805 0.020 1 206 416 31 ASN N N 119.987 0.3 1 207 416 31 ASN ND2 N 112.206 0.3 1 208 417 32 GLY H H 9.195 0.020 1 209 417 32 GLY HA2 H 4.153 0.020 2 210 417 32 GLY HA3 H 2.980 0.020 2 211 417 32 GLY N N 103.111 0.3 1 212 418 33 ASN H H 7.217 0.020 1 213 418 33 ASN HA H 4.506 0.020 1 214 418 33 ASN HB2 H 2.805 0.020 2 215 418 33 ASN HB3 H 2.635 0.020 2 216 418 33 ASN HD21 H 7.423 0.020 1 217 418 33 ASN HD22 H 6.585 0.020 1 218 418 33 ASN N N 118.444 0.3 1 219 418 33 ASN ND2 N 113.603 0.3 1 220 419 34 ALA H H 8.945 0.020 1 221 419 34 ALA HA H 3.680 0.020 1 222 419 34 ALA HB H 1.278 0.020 1 223 419 34 ALA N N 131.993 0.3 1 224 420 35 GLU H H 8.083 0.020 1 225 420 35 GLU HA H 3.928 0.020 1 226 420 35 GLU HB2 H 1.996 0.020 2 227 420 35 GLU HB3 H 1.930 0.020 2 228 420 35 GLU HG2 H 2.154 0.020 2 229 420 35 GLU HG3 H 2.089 0.020 2 230 420 35 GLU N N 120.237 0.3 1 231 421 36 PHE H H 8.091 0.020 1 232 421 36 PHE HA H 4.538 0.020 1 233 421 36 PHE HB2 H 3.146 0.020 2 234 421 36 PHE HB3 H 2.875 0.020 2 235 421 36 PHE HD1 H 7.120 0.020 1 236 421 36 PHE HD2 H 7.120 0.020 1 237 421 36 PHE HE1 H 7.257 0.020 1 238 421 36 PHE HE2 H 7.257 0.020 1 239 421 36 PHE N N 118.840 0.3 1 240 422 37 ALA H H 8.317 0.020 1 241 422 37 ALA HA H 3.659 0.020 1 242 422 37 ALA HB H 1.053 0.020 1 243 422 37 ALA N N 123.283 0.3 1 244 423 38 ALA H H 7.925 0.020 1 245 423 38 ALA HA H 3.568 0.020 1 246 423 38 ALA HB H 1.345 0.020 1 247 423 38 ALA N N 118.986 0.3 1 248 424 39 SER H H 7.174 0.020 1 249 424 39 SER HA H 4.188 0.020 1 250 424 39 SER HB2 H 3.883 0.020 1 251 424 39 SER HB3 H 3.883 0.020 1 252 424 39 SER N N 110.058 0.3 1 253 425 40 LEU H H 7.489 0.020 1 254 425 40 LEU HA H 3.928 0.020 1 255 425 40 LEU HB2 H 1.594 0.020 2 256 425 40 LEU HB3 H 1.458 0.020 2 257 425 40 LEU HD1 H 0.647 0.020 1 258 425 40 LEU HD2 H 0.647 0.020 1 259 425 40 LEU N N 120.821 0.3 1 260 426 41 LEU H H 7.836 0.020 1 261 426 41 LEU HA H 3.389 0.020 1 262 426 41 LEU HB2 H 1.121 0.020 1 263 426 41 LEU HB3 H 1.121 0.020 1 264 426 41 LEU HG H 0.895 0.020 1 265 426 41 LEU HD1 H 0.132 0.020 1 266 426 41 LEU HD2 H -0.766 0.020 1 267 426 41 LEU N N 121.218 0.3 1 268 427 42 PHE H H 7.690 0.020 1 269 427 42 PHE HA H 4.506 0.020 1 270 427 42 PHE HB2 H 3.321 0.020 2 271 427 42 PHE HB3 H 2.892 0.020 2 272 427 42 PHE HD1 H 7.419 0.020 1 273 427 42 PHE HD2 H 7.419 0.020 1 274 427 42 PHE HE1 H 7.391 0.020 1 275 427 42 PHE HE2 H 7.391 0.020 1 276 427 42 PHE N N 115.079 0.3 1 277 428 43 GLN H H 7.544 0.020 1 278 428 43 GLN HA H 4.308 0.020 1 279 428 43 GLN HB2 H 2.154 0.020 2 280 428 43 GLN HB3 H 2.041 0.020 2 281 428 43 GLN HG2 H 2.440 0.020 2 282 428 43 GLN HG3 H 2.388 0.020 2 283 428 43 GLN HE21 H 7.347 0.020 1 284 428 43 GLN HE22 H 6.703 0.020 1 285 428 43 GLN N N 118.402 0.3 1 286 428 43 GLN NE2 N 111.578 0.3 1 287 429 44 SER H H 7.625 0.020 1 288 429 44 SER HA H 4.176 0.020 1 289 429 44 SER HB2 H 3.816 0.020 1 290 429 44 SER HB3 H 3.816 0.020 1 291 429 44 SER N N 121.572 0.3 1 stop_ save_