data_12026 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of the NZF domain of mouse HOIL-1L in free form and linear di-ubiquitin-bound form ; _BMRB_accession_number 12026 _BMRB_flat_file_name bmr12026.str _Entry_type original _Submission_date 2018-10-19 _Accession_date 2018-10-31 _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 Ishii Naoki . . 2 Walinda Erik . . 3 Iwakawa Naoto . . 4 Morimoto Daichi . . 5 Iwai Kazuhiro . . 6 Sugase Kenji . . 7 Shirakawa Masahiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 55 "13C chemical shifts" 166 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-09 original BMRB . stop_ _Original_release_date 2018-10-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments of the NZF domain of mouse HOIL-1L in free form and linear di-ubiquitin-bound form ; _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 Ishii Naoki . . 2 Walinda Erik . . 3 Iwakawa Naoto . . 4 Morimoto Daichi . . 5 Iwai Kazuhiro . . 6 Sugase Kenji . . 7 Shirakawa Masahiro . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 'NZF domain in linear di-ubiquitin-bound form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HOIL-1L $NZF_domain ZN $entity_ZN 'linear di-ubiquitin' $linear_di-ubiquitin 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_NZF_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NZF_domain _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details 'One out of five cysteines is free and the others coordinate a zinc ion.' ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GPLGSPEPVGWQCPGCTFIN KPTRPGCEMCCRARPETYQI PASYQPDEEERARLAGEEEA LRQYQQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 LEU 4 4 GLY 5 5 SER 6 6 PRO 7 7 GLU 8 8 PRO 9 9 VAL 10 10 GLY 11 11 TRP 12 12 GLN 13 13 CYS 14 14 PRO 15 15 GLY 16 16 CYS 17 17 THR 18 18 PHE 19 19 ILE 20 20 ASN 21 21 LYS 22 22 PRO 23 23 THR 24 24 ARG 25 25 PRO 26 26 GLY 27 27 CYS 28 28 GLU 29 29 MET 30 30 CYS 31 31 CYS 32 32 ARG 33 33 ALA 34 34 ARG 35 35 PRO 36 36 GLU 37 37 THR 38 38 TYR 39 39 GLN 40 40 ILE 41 41 PRO 42 42 ALA 43 43 SER 44 44 TYR 45 45 GLN 46 46 PRO 47 47 ASP 48 48 GLU 49 49 GLU 50 50 GLU 51 51 ARG 52 52 ALA 53 53 ARG 54 54 LEU 55 55 ALA 56 56 GLY 57 57 GLU 58 58 GLU 59 59 GLU 60 60 ALA 61 61 LEU 62 62 ARG 63 63 GLN 64 64 TYR 65 65 GLN 66 66 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_linear_di-ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'linear di-ubiquitin' _Molecular_mass . _Mol_thiol_state 'not present' _Details 'Retrieved from PDB 3B08, then verified by the author' _Residue_count 156 _Mol_residue_sequence ; GPLGMQIFVKTLTGKTITLE VEPSDTIENVKAKIQDKEGI PPDQQRLIFAGKQLEDGRTL SDYNIQKESTLHLVLRLRGG MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 LEU 4 4 GLY 5 5 MET 6 6 GLN 7 7 ILE 8 8 PHE 9 9 VAL 10 1 LYS 11 1 THR 12 1 LEU 13 1 THR 14 14 GLY 15 15 LYS 16 16 THR 17 17 ILE 18 18 THR 19 19 LEU 20 20 GLU 21 21 VAL 22 22 GLU 23 23 PRO 24 24 SER 25 25 ASP 26 26 THR 27 27 ILE 28 28 GLU 29 29 ASN 30 30 VAL 31 31 LYS 32 32 ALA 33 33 LYS 34 34 ILE 35 35 GLN 36 36 ASP 37 37 LYS 38 38 GLU 39 39 GLY 40 40 ILE 41 41 PRO 42 42 PRO 43 43 ASP 44 44 GLN 45 45 GLN 46 46 ARG 47 47 LEU 48 48 ILE 49 49 PHE 50 50 ALA 51 51 GLY 52 52 LYS 53 53 GLN 54 54 LEU 55 55 GLU 56 56 ASP 57 57 GLY 58 58 ARG 59 59 THR 60 60 LEU 61 61 SER 62 62 ASP 63 63 TYR 64 64 ASN 65 65 ILE 66 66 GLN 67 67 LYS 68 68 GLU 69 69 SER 70 70 THR 71 71 LEU 72 72 HIS 73 73 LEU 74 74 VAL 75 75 LEU 76 76 ARG 77 77 LEU 78 78 ARG 79 79 GLY 80 80 GLY 81 81 MET 82 82 GLN 83 83 ILE 84 84 PHE 85 85 VAL 86 86 LYS 87 87 THR 88 88 LEU 89 89 THR 90 90 GLY 91 91 LYS 92 92 THR 93 93 ILE 94 94 THR 95 95 LEU 96 96 GLU 97 97 VAL 98 98 GLU 99 99 PRO 100 10 SER 101 10 ASP 102 10 THR 103 10 ILE 104 104 GLU 105 105 ASN 106 106 VAL 107 107 LYS 108 108 ALA 109 109 LYS 110 110 ILE 111 111 GLN 112 112 ASP 113 113 LYS 114 114 GLU 115 115 GLY 116 116 ILE 117 117 PRO 118 118 PRO 119 119 ASP 120 120 GLN 121 121 GLN 122 122 ARG 123 123 LEU 124 124 ILE 125 125 PHE 126 126 ALA 127 127 GLY 128 128 LYS 129 129 GLN 130 130 LEU 131 131 GLU 132 132 ASP 133 133 GLY 134 134 ARG 135 135 THR 136 136 LEU 137 137 SER 138 138 ASP 139 139 TYR 140 140 ASN 141 141 ILE 142 142 GLN 143 143 LYS 144 144 GLU 145 145 SER 146 146 THR 147 147 LEU 148 148 HIS 149 149 LEU 150 150 VAL 151 151 LEU 152 152 ARG 153 153 LEU 154 154 ARG 155 155 ALA 156 156 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NZF_domain Mouse 10090 Eukaryota Metazoa Mus musculus $linear_di-ubiquitin 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 $NZF_domain 'recombinant technology' . Escherichia coli . pGEX-6P-1 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 $NZF_domain 0.5 mM '[U-100% 13C; U-100% 15N]' $linear_di-ubiquitin 2.0 mM 'natural abundance' DTT 1 mM 'natural abundance' HEPES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_1 save_ save_3D_15N_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _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 pH 7.0 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D (H)CC(CO)NH' '3D 15N NOESY-HSQC' 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 HOIL-1L _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 1 1 GLY H H 8.259 0.030 1 2 1 1 GLY C C 172.859 0.300 1 3 1 1 GLY CA C 45.103 0.300 1 4 1 1 GLY N N 109.241 0.300 1 5 2 2 PRO C C 177.060 0.300 1 6 2 2 PRO CA C 63.209 0.300 1 7 2 2 PRO CB C 32.229 0.300 1 8 3 3 LEU H H 8.543 0.030 1 9 3 3 LEU C C 177.967 0.300 1 10 3 3 LEU CA C 55.468 0.300 1 11 3 3 LEU CB C 42.188 0.300 1 12 3 3 LEU N N 122.450 0.300 1 13 4 4 GLY H H 8.416 0.030 1 14 4 4 GLY C C 173.912 0.300 1 15 4 4 GLY CA C 45.104 0.300 1 16 4 4 GLY N N 109.784 0.300 1 17 5 5 SER H H 8.134 0.030 1 18 5 5 SER C C 172.652 0.300 1 19 5 5 SER CA C 56.574 0.300 1 20 5 5 SER CB C 63.199 0.300 1 21 5 5 SER N N 116.952 0.300 1 22 6 6 PRO C C 176.766 0.300 1 23 6 6 PRO CA C 63.080 0.300 1 24 6 6 PRO CB C 31.931 0.300 1 25 7 7 GLU H H 8.447 0.030 1 26 7 7 GLU C C 174.668 0.300 1 27 7 7 GLU CA C 54.409 0.300 1 28 7 7 GLU CB C 29.817 0.300 1 29 7 7 GLU N N 122.963 0.300 1 30 8 8 PRO C C 176.343 0.300 1 31 8 8 PRO CA C 62.980 0.300 1 32 8 8 PRO CB C 31.931 0.300 1 33 9 9 VAL H H 8.209 0.030 1 34 9 9 VAL C C 175.629 0.300 1 35 9 9 VAL CA C 62.195 0.300 1 36 9 9 VAL CB C 32.773 0.300 1 37 9 9 VAL N N 121.087 0.300 1 38 10 10 GLY H H 7.941 0.030 1 39 10 10 GLY C C 172.096 0.300 1 40 10 10 GLY CA C 44.759 0.300 1 41 10 10 GLY N N 111.703 0.300 1 42 11 11 TRP H H 7.612 0.030 1 43 11 11 TRP C C 174.892 0.300 1 44 11 11 TRP CA C 52.462 0.300 1 45 11 11 TRP CB C 28.508 0.300 1 46 11 11 TRP N N 115.125 0.300 1 47 12 12 GLN H H 8.885 0.030 1 48 12 12 GLN C C 175.322 0.300 1 49 12 12 GLN CA C 55.126 0.300 1 50 12 12 GLN CB C 28.923 0.300 1 51 12 12 GLN N N 125.028 0.300 1 52 13 13 CYS H H 9.020 0.030 1 53 13 13 CYS CA C 57.608 0.300 1 54 13 13 CYS N N 133.700 0.300 1 55 14 14 PRO C C 176.852 0.300 1 56 14 14 PRO CA C 63.960 0.300 1 57 14 14 PRO CB C 32.229 0.300 1 58 15 15 GLY H H 9.659 0.030 1 59 15 15 GLY C C 173.716 0.300 1 60 15 15 GLY CA C 46.189 0.300 1 61 15 15 GLY N N 111.038 0.300 1 62 16 16 CYS H H 8.517 0.030 1 63 16 16 CYS C C 176.566 0.300 1 64 16 16 CYS CA C 58.913 0.300 1 65 16 16 CYS N N 121.547 0.300 1 66 17 17 THR H H 7.515 0.030 1 67 17 17 THR C C 172.426 0.300 1 68 17 17 THR CA C 65.721 0.300 1 69 17 17 THR CB C 69.066 0.300 1 70 17 17 THR N N 113.878 0.300 1 71 18 18 PHE H H 9.037 0.030 1 72 18 18 PHE C C 174.464 0.300 1 73 18 18 PHE CA C 60.294 0.300 1 74 18 18 PHE CB C 41.591 0.300 1 75 18 18 PHE N N 126.472 0.300 1 76 19 19 ILE H H 7.189 0.030 1 77 19 19 ILE CA C 60.774 0.300 1 78 19 19 ILE N N 125.904 0.300 1 79 22 22 PRO C C 175.933 0.300 1 80 22 22 PRO CA C 66.532 0.300 1 81 23 23 THR H H 6.844 0.030 1 82 23 23 THR C C 175.248 0.300 1 83 23 23 THR CA C 61.291 0.300 1 84 23 23 THR CB C 68.602 0.300 1 85 23 23 THR N N 96.548 0.300 1 86 24 24 ARG H H 8.240 0.030 1 87 24 24 ARG CA C 54.376 0.300 1 88 24 24 ARG N N 127.541 0.300 1 89 25 25 PRO C C 176.672 0.300 1 90 25 25 PRO CA C 64.353 0.300 1 91 26 26 GLY H H 7.317 0.030 1 92 26 26 GLY C C 172.535 0.300 1 93 26 26 GLY CA C 44.199 0.300 1 94 26 26 GLY N N 109.712 0.300 1 95 27 27 CYS H H 9.727 0.030 1 96 27 27 CYS C C 177.932 0.300 1 97 27 27 CYS CA C 59.461 0.300 1 98 27 27 CYS N N 125.692 0.300 1 99 28 28 GLU H H 9.266 0.030 1 100 28 28 GLU C C 175.514 0.300 1 101 28 28 GLU CA C 59.156 0.300 1 102 28 28 GLU N N 132.679 0.300 1 103 29 29 MET H H 9.118 0.030 1 104 29 29 MET C C 177.664 0.300 1 105 29 29 MET CA C 55.111 0.300 1 106 29 29 MET CB C 31.965 0.300 1 107 29 29 MET N N 116.372 0.300 1 108 30 30 CYS H H 8.259 0.030 1 109 30 30 CYS C C 176.713 0.300 1 110 30 30 CYS CA C 59.530 0.300 1 111 30 30 CYS N N 118.078 0.300 1 112 31 31 CYS H H 7.851 0.030 1 113 31 31 CYS C C 172.296 0.300 1 114 31 31 CYS CA C 62.487 0.300 1 115 31 31 CYS N N 113.428 0.300 1 116 32 32 ARG H H 8.572 0.030 1 117 32 32 ARG C C 175.950 0.300 1 118 32 32 ARG CA C 57.597 0.300 1 119 32 32 ARG CB C 31.312 0.300 1 120 32 32 ARG N N 124.813 0.300 1 121 33 33 ALA H H 8.685 0.030 1 122 33 33 ALA C C 176.304 0.300 1 123 33 33 ALA CA C 53.128 0.300 1 124 33 33 ALA CB C 19.388 0.300 1 125 33 33 ALA N N 126.771 0.300 1 126 34 34 ARG H H 6.953 0.030 1 127 34 34 ARG CA C 53.213 0.300 1 128 34 34 ARG N N 122.968 0.300 1 129 35 35 PRO C C 178.412 0.300 1 130 35 35 PRO CA C 63.437 0.300 1 131 36 36 GLU H H 9.235 0.030 1 132 36 36 GLU C C 176.634 0.300 1 133 36 36 GLU CA C 58.978 0.300 1 134 36 36 GLU CB C 29.255 0.300 1 135 36 36 GLU N N 125.476 0.300 1 136 37 37 THR H H 7.261 0.030 1 137 37 37 THR C C 174.899 0.300 1 138 37 37 THR CA C 61.383 0.300 1 139 37 37 THR CB C 68.796 0.300 1 140 37 37 THR N N 104.221 0.300 1 141 38 38 TYR H H 7.171 0.030 1 142 38 38 TYR C C 174.254 0.300 1 143 38 38 TYR CA C 59.108 0.300 1 144 38 38 TYR CB C 37.994 0.300 1 145 38 38 TYR N N 122.890 0.300 1 146 39 39 GLN H H 7.694 0.030 1 147 39 39 GLN C C 173.750 0.300 1 148 39 39 GLN CA C 53.340 0.300 1 149 39 39 GLN CB C 29.722 0.300 1 150 39 39 GLN N N 128.801 0.300 1 151 40 40 ILE H H 8.276 0.030 1 152 40 40 ILE C C 174.973 0.300 1 153 40 40 ILE CA C 59.902 0.300 1 154 40 40 ILE N N 126.532 0.300 1 155 41 41 PRO C C 177.848 0.300 1 156 41 41 PRO CA C 63.110 0.300 1 157 41 41 PRO CB C 32.154 0.300 1 158 42 42 ALA H H 8.766 0.030 1 159 42 42 ALA C C 178.647 0.300 1 160 42 42 ALA CA C 54.607 0.300 1 161 42 42 ALA CB C 18.390 0.300 1 162 42 42 ALA N N 127.195 0.300 1 163 43 43 SER H H 8.055 0.030 1 164 43 43 SER C C 174.727 0.300 1 165 43 43 SER CA C 58.279 0.300 1 166 43 43 SER CB C 63.139 0.300 1 167 43 43 SER N N 108.847 0.300 1 168 44 44 TYR H H 7.627 0.030 1 169 44 44 TYR C C 174.593 0.300 1 170 44 44 TYR CA C 59.075 0.300 1 171 44 44 TYR CB C 38.764 0.300 1 172 44 44 TYR N N 122.097 0.300 1 173 45 45 GLN H H 7.814 0.030 1 174 45 45 GLN C C 180.540 0.300 1 175 45 45 GLN CA C 51.953 0.300 1 176 45 45 GLN CB C 29.285 0.300 1 177 45 45 GLN N N 127.990 0.300 1 178 46 46 PRO C C 176.388 0.300 1 179 46 46 PRO CA C 62.522 0.300 1 180 46 46 PRO CB C 32.127 0.300 1 181 47 47 ASP H H 7.968 0.030 1 182 47 47 ASP C C 175.520 0.300 1 183 47 47 ASP CA C 53.193 0.300 1 184 47 47 ASP CB C 41.001 0.300 1 185 47 47 ASP N N 120.744 0.300 1 186 48 48 GLU H H 8.719 0.030 1 187 48 48 GLU C C 178.963 0.300 1 188 48 48 GLU CA C 60.277 0.300 1 189 48 48 GLU CB C 29.572 0.300 1 190 48 48 GLU N N 118.489 0.300 1 191 49 49 GLU H H 8.365 0.030 1 192 49 49 GLU C C 179.488 0.300 1 193 49 49 GLU CA C 59.752 0.300 1 194 49 49 GLU CB C 29.668 0.300 1 195 49 49 GLU N N 120.369 0.300 1 196 50 50 GLU H H 8.451 0.030 1 197 50 50 GLU C C 178.628 0.300 1 198 50 50 GLU CA C 58.456 0.300 1 199 50 50 GLU N N 123.199 0.300 1 200 51 51 ARG H H 9.054 0.030 1 201 51 51 ARG C C 179.434 0.300 1 202 51 51 ARG CA C 60.076 0.300 1 203 51 51 ARG N N 119.812 0.300 1 204 52 52 ALA H H 7.948 0.030 1 205 52 52 ALA C C 180.497 0.300 1 206 52 52 ALA CA C 55.003 0.300 1 207 52 52 ALA CB C 17.881 0.300 1 208 52 52 ALA N N 121.957 0.300 1 209 53 53 ARG H H 8.060 0.030 1 210 53 53 ARG C C 180.083 0.300 1 211 53 53 ARG CA C 59.644 0.300 1 212 53 53 ARG N N 122.064 0.300 1 213 54 54 LEU H H 8.652 0.030 1 214 54 54 LEU C C 179.622 0.300 1 215 54 54 LEU CA C 57.807 0.300 1 216 54 54 LEU CB C 41.894 0.300 1 217 54 54 LEU N N 121.090 0.300 1 218 55 55 ALA H H 8.178 0.030 1 219 55 55 ALA C C 180.703 0.300 1 220 55 55 ALA CA C 54.818 0.300 1 221 55 55 ALA CB C 17.949 0.300 1 222 55 55 ALA N N 122.325 0.300 1 223 56 56 GLY H H 8.139 0.030 1 224 56 56 GLY C C 176.462 0.300 1 225 56 56 GLY CA C 46.624 0.300 1 226 56 56 GLY N N 106.471 0.300 1 227 57 57 GLU H H 8.014 0.030 1 228 57 57 GLU C C 177.958 0.300 1 229 57 57 GLU CA C 58.884 0.300 1 230 57 57 GLU CB C 30.120 0.300 1 231 57 57 GLU N N 122.895 0.300 1 232 58 58 GLU H H 8.031 0.030 1 233 58 58 GLU C C 178.667 0.300 1 234 58 58 GLU CA C 58.750 0.300 1 235 58 58 GLU CB C 29.610 0.300 1 236 58 58 GLU N N 119.445 0.300 1 237 59 59 GLU H H 8.125 0.030 1 238 59 59 GLU C C 178.056 0.300 1 239 59 59 GLU CA C 58.363 0.300 1 240 59 59 GLU CB C 29.732 0.300 1 241 59 59 GLU N N 120.022 0.300 1 242 60 60 ALA H H 7.948 0.030 1 243 60 60 ALA C C 179.457 0.300 1 244 60 60 ALA CA C 54.184 0.300 1 245 60 60 ALA CB C 18.662 0.300 1 246 60 60 ALA N N 121.964 0.300 1 247 61 61 LEU H H 7.828 0.030 1 248 61 61 LEU C C 178.358 0.300 1 249 61 61 LEU CA C 56.242 0.300 1 250 61 61 LEU CB C 41.642 0.300 1 251 61 61 LEU N N 118.147 0.300 1 252 62 62 ARG H H 7.785 0.030 1 253 62 62 ARG C C 177.473 0.300 1 254 62 62 ARG CA C 57.896 0.300 1 255 62 62 ARG CB C 30.220 0.300 1 256 62 62 ARG N N 119.447 0.300 1 257 63 63 GLN H H 7.918 0.030 1 258 63 63 GLN C C 176.049 0.300 1 259 63 63 GLN CA C 56.568 0.300 1 260 63 63 GLN CB C 29.112 0.300 1 261 63 63 GLN N N 117.578 0.300 1 262 64 64 TYR H H 7.793 0.030 1 263 64 64 TYR C C 175.241 0.300 1 264 64 64 TYR CA C 58.108 0.300 1 265 64 64 TYR CB C 38.748 0.300 1 266 64 64 TYR N N 119.499 0.300 1 267 65 65 GLN H H 7.969 0.030 1 268 65 65 GLN C C 174.648 0.300 1 269 65 65 GLN CA C 55.842 0.300 1 270 65 65 GLN CB C 29.684 0.300 1 271 65 65 GLN N N 121.647 0.300 1 272 66 66 GLN H H 7.806 0.030 1 273 66 66 GLN C C 180.573 0.300 1 274 66 66 GLN CA C 57.478 0.300 1 275 66 66 GLN CB C 30.413 0.300 1 276 66 66 GLN N N 126.235 0.300 1 stop_ save_