data_25808 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8 ; _BMRB_accession_number 25808 _BMRB_flat_file_name bmr25808.str _Entry_type original _Submission_date 2015-09-14 _Accession_date 2015-09-14 _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 Santonico Elena . . 2 Nepravishta Ridvan . . 3 Mattioni Anna . . 4 Valentini Eleonora . . 5 Mandaliti Walter . . 6 Procopio Radha . . 7 Iannuccelli Marta . . 8 Castagnoli Luisa . . 9 Polo Simona . . 10 Paci Maurizio . . 11 Cesareni Gianni . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 118 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-08 original BMRB . stop_ _Original_release_date 2016-09-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8 ; _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 Santonico Elena . . 2 Nepravishta Ridvan . . 3 Mattioni Anna . . 4 Valentini Eleonora . . 5 Mandaliti Walter . . 6 Procopio Radha . . 7 Iannuccelli Marta . . 8 Castagnoli Luisa . . 9 Polo Simona . . 10 Paci Maurizio . . 11 Cesareni Gianni . . 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 'KIAA0323 binding with NEDD8' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8574.057 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MLIKVKTLTGKEIEIDIEPT DKVERIKERVEEKEGIPPQQ QRLIYSGKQMNDEKTAADYK ILGGSVLHLVLALRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 ILE 4 LYS 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 GLU 13 ILE 14 GLU 15 ILE 16 ASP 17 ILE 18 GLU 19 PRO 20 THR 21 ASP 22 LYS 23 VAL 24 GLU 25 ARG 26 ILE 27 LYS 28 GLU 29 ARG 30 VAL 31 GLU 32 GLU 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 GLN 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 TYR 46 SER 47 GLY 48 LYS 49 GLN 50 MET 51 ASN 52 ASP 53 GLU 54 LYS 55 THR 56 ALA 57 ALA 58 ASP 59 TYR 60 LYS 61 ILE 62 LEU 63 GLY 64 GLY 65 SER 66 VAL 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ALA 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 6299.246 _Mol_thiol_state . _Details . _Residue_count 52 _Mol_residue_sequence ; GGIRKTRETERLRRQLLEVF WGQDHKVDFILQREPYCRDI NQLSEALLSLNF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 ILE 4 ARG 5 LYS 6 THR 7 ARG 8 GLU 9 THR 10 GLU 11 ARG 12 LEU 13 ARG 14 ARG 15 GLN 16 LEU 17 LEU 18 GLU 19 VAL 20 PHE 21 TRP 22 GLY 23 GLN 24 ASP 25 HIS 26 LYS 27 VAL 28 ASP 29 PHE 30 ILE 31 LEU 32 GLN 33 ARG 34 GLU 35 PRO 36 TYR 37 CYS 38 ARG 39 ASP 40 ILE 41 ASN 42 GLN 43 LEU 44 SER 45 GLU 46 ALA 47 LEU 48 LEU 49 SER 50 LEU 51 ASN 52 PHE 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 $entity_1 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pGex6p1 $entity_2 'recombinant technology' . Escherichia coli . pGex6p1 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.15 1.5 '[U-100% 15N]' $entity_2 . mM 0.15 1.5 '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 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 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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 5.8 . 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 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '2D 1H-1H 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 entity_1 _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 MET N N 114.7400 0.0000 1 2 2 2 LEU H H 8.4200 0.0000 1 3 2 2 LEU N N 126.2300 0.0000 1 4 3 3 ILE H H 8.8420 0.0000 1 5 3 3 ILE N N 120.2700 0.0000 1 6 4 4 LYS H H 8.4500 0.0000 1 7 4 4 LYS N N 118.1700 0.0000 1 8 5 5 VAL H H 8.9340 0.0000 1 9 5 5 VAL N N 121.3600 0.0000 1 10 6 6 LYS H H 8.9700 0.0000 1 11 6 6 LYS N N 128.2500 0.0000 1 12 7 7 THR H H 8.7580 0.0000 1 13 7 7 THR N N 116.8780 0.0000 1 14 8 8 LEU H H 9.0140 0.0000 1 15 8 8 LEU N N 121.0100 0.0000 1 16 9 9 THR H H 7.5570 0.0000 1 17 9 9 THR N N 105.9480 0.0000 1 18 10 10 GLY H H 7.8100 0.0000 1 19 10 10 GLY N N 109.7500 0.0000 1 20 11 11 LYS H H 8.5490 0.0000 1 21 11 11 LYS N N 121.9380 0.0000 1 22 12 12 GLU H H 8.5490 0.0000 1 23 12 12 GLU N N 124.1520 0.0000 1 24 13 13 ILE H H 9.0450 0.0000 1 25 13 13 ILE N N 124.0800 0.0000 1 26 14 14 GLU H H 8.6140 0.0000 1 27 14 14 GLU N N 126.1800 0.0000 1 28 16 16 ASP H H 8.1300 0.0000 1 29 16 16 ASP N N 124.0300 0.0000 1 30 17 17 ILE H H 9.0100 0.0000 1 31 17 17 ILE N N 116.3950 0.0000 1 32 20 20 THR H H 6.6000 0.0000 1 33 20 20 THR N N 98.6800 0.0000 1 34 21 21 ASP H H 7.7150 0.0000 1 35 21 21 ASP N N 123.0700 0.0000 1 36 22 22 LYS H H 8.4500 0.0000 1 37 22 22 LYS N N 119.3500 0.0000 1 38 23 23 VAL H H 9.1400 0.0000 1 39 23 23 VAL N N 125.5700 0.0000 1 40 24 24 GLU H H 8.5300 0.0000 1 41 24 24 GLU N N 117.8100 0.0000 1 42 25 25 ARG H H 7.3500 0.0000 1 43 25 25 ARG N N 118.7100 0.0000 1 44 26 26 ILE H H 7.6900 0.0000 1 45 26 26 ILE N N 120.3900 0.0000 1 46 27 27 LYS H H 7.6600 0.0000 1 47 27 27 LYS N N 116.8400 0.0000 1 48 28 28 GLU H H 7.6970 0.0000 1 49 28 28 GLU N N 121.0650 0.0000 1 50 29 29 ARG H H 7.9800 0.0000 1 51 29 29 ARG N N 120.1700 0.0000 1 52 30 30 VAL H H 8.3400 0.0000 1 53 30 30 VAL N N 121.9000 0.0000 1 54 32 32 GLU H H 7.8500 0.0000 1 55 32 32 GLU N N 119.3000 0.0000 1 56 33 33 LYS H H 7.2600 0.0000 1 57 33 33 LYS N N 115.1400 0.0000 1 58 34 34 GLU H H 8.5700 0.0000 1 59 34 34 GLU N N 115.2890 0.0000 1 60 35 35 GLY H H 8.4900 0.0000 1 61 35 35 GLY N N 108.8500 0.0000 1 62 36 36 ILE H H 6.2200 0.0000 1 63 36 36 ILE N N 120.2000 0.0000 1 64 39 39 GLN H H 8.7850 0.0000 1 65 39 39 GLN N N 114.5500 0.0000 1 66 40 40 GLN H H 7.8370 0.0000 1 67 40 40 GLN N N 116.4600 0.0000 1 68 41 41 GLN H H 7.5700 0.0000 1 69 41 41 GLN N N 118.2300 0.0000 1 70 42 42 ARG H H 8.6320 0.0000 1 71 42 42 ARG N N 122.4600 0.0000 1 72 43 43 LEU H H 8.4100 0.0000 1 73 43 43 LEU N N 123.3000 0.0000 1 74 44 44 ILE H H 9.1350 0.0000 1 75 44 44 ILE N N 123.4400 0.0000 1 76 45 45 TYR H H 8.6600 0.0000 1 77 45 45 TYR N N 125.0690 0.0000 1 78 46 46 SER H H 9.0100 0.0000 1 79 46 46 SER N N 126.0300 0.0000 1 80 47 47 GLY H H 8.2960 0.0000 1 81 47 47 GLY N N 103.4500 0.0000 1 82 48 48 LYS H H 7.6500 0.0000 1 83 48 48 LYS N N 120.3800 0.0000 1 84 49 49 GLN H H 8.7010 0.0000 1 85 49 49 GLN N N 123.6500 0.0000 1 86 50 50 MET H H 8.4900 0.0000 1 87 50 50 MET N N 125.3600 0.0000 1 88 51 51 ASN H H 8.5780 0.0000 1 89 51 51 ASN N N 122.4600 0.0000 1 90 52 52 ASP H H 8.4400 0.0000 1 91 52 52 ASP N N 123.3800 0.0000 1 92 53 53 GLU H H 8.7100 0.0000 1 93 53 53 GLU N N 114.1440 0.0000 1 94 54 54 LYS H H 7.4470 0.0000 1 95 54 54 LYS N N 120.5100 0.0000 1 96 55 55 THR H H 9.0890 0.0000 1 97 55 55 THR N N 108.5080 0.0000 1 98 56 56 ALA H H 8.3600 0.0000 1 99 56 56 ALA N N 121.1700 0.0000 1 100 57 57 ALA H H 8.4100 0.0000 1 101 57 57 ALA N N 119.9000 0.0000 1 102 58 58 ASP H H 7.8400 0.0000 1 103 58 58 ASP N N 120.5400 0.0000 1 104 59 59 TYR H H 7.2700 0.0000 1 105 59 59 TYR N N 116.0900 0.0000 1 106 60 60 LYS H H 7.9000 0.0000 1 107 60 60 LYS N N 115.2290 0.0000 1 108 61 61 ILE H H 7.0200 0.0000 1 109 61 61 ILE N N 118.4360 0.0000 1 110 62 62 LEU H H 7.4880 0.0000 1 111 62 62 LEU N N 125.6180 0.0000 1 112 63 63 GLY H H 8.5950 0.0000 1 113 63 63 GLY N N 107.2200 0.0000 1 114 64 64 GLY H H 9.2070 0.0000 1 115 64 64 GLY N N 113.6500 0.0000 1 116 65 65 SER H H 8.0720 0.0000 1 117 65 65 SER N N 117.8700 0.0000 1 118 66 66 VAL H H 8.4600 0.0000 1 119 66 66 VAL N N 122.7400 0.0000 1 120 67 67 LEU H H 9.1400 0.0000 1 121 67 67 LEU N N 127.9760 0.0000 1 122 68 68 HIS H H 9.0400 0.0000 1 123 68 68 HIS N N 119.5500 0.0000 1 124 69 69 LEU H H 8.1040 0.0000 1 125 69 69 LEU N N 123.0360 0.0000 1 126 70 70 VAL H H 8.9900 0.0000 1 127 70 70 VAL N N 125.4800 0.0000 1 128 71 71 LEU H H 8.1280 0.0000 1 129 71 71 LEU N N 121.9100 0.0000 1 130 72 72 ALA H H 8.4800 0.0000 1 131 72 72 ALA N N 126.5900 0.0000 1 132 73 73 LEU H H 8.1960 0.0000 1 133 73 73 LEU N N 121.1230 0.0000 1 134 74 74 ARG H H 8.3700 0.0000 1 135 74 74 ARG N N 122.8200 0.0000 1 136 75 75 GLY H H 8.3800 0.0000 1 137 75 75 GLY N N 111.1000 0.0000 1 138 76 76 GLY H H 7.8550 0.0000 1 139 76 76 GLY N N 115.1440 0.0000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '2D 1H-1H 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 entity_2 _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 77 1 GLY N N 119.4640 0.0000 1 2 78 2 GLY H H 8.7270 0.0000 1 3 78 2 GLY N N 113.0060 0.0000 1 4 79 3 ILE H H 8.5600 0.0000 1 5 79 3 ILE N N 122.7300 0.0000 1 6 80 4 ARG H H 8.0290 0.0000 1 7 80 4 ARG N N 119.8800 0.0000 1 8 81 5 LYS H H 8.6640 0.0000 1 9 81 5 LYS N N 119.0400 0.0000 1 10 82 6 THR H H 8.3760 0.0000 1 11 82 6 THR N N 109.9500 0.0000 1 12 83 7 ARG H H 8.0170 0.0000 1 13 83 7 ARG N N 120.9500 0.0000 1 14 84 8 GLU H H 7.2600 0.0000 1 15 84 8 GLU N N 118.2010 0.0000 1 16 85 9 THR H H 8.1370 0.0000 1 17 85 9 THR N N 115.2740 0.0000 1 18 86 10 GLU H H 8.2740 0.0000 1 19 86 10 GLU N N 115.3010 0.0000 1 20 87 11 ARG H H 7.8100 0.0000 1 21 87 11 ARG N N 120.1740 0.0000 1 22 88 12 LEU H H 8.1700 0.0000 1 23 88 12 LEU N N 120.6580 0.0000 1 24 89 13 ARG H H 7.5100 0.0000 1 25 89 13 ARG N N 116.3250 0.0000 1 26 90 14 ARG H H 7.9250 0.0000 1 27 90 14 ARG N N 117.9040 0.0000 1 28 91 15 GLN H H 8.6820 0.0000 1 29 91 15 GLN N N 118.2030 0.0000 1 30 93 17 LEU H H 7.1390 0.0000 1 31 93 17 LEU N N 119.1400 0.0000 1 32 94 18 GLU H H 8.8490 0.0000 1 33 94 18 GLU N N 120.1400 0.0000 1 34 95 19 VAL H H 7.9860 0.0000 1 35 95 19 VAL N N 119.3300 0.0000 1 36 96 20 PHE H H 8.0270 0.0000 1 37 96 20 PHE N N 115.4580 0.0000 1 38 97 21 TRP H H 7.0700 0.0000 1 39 97 21 TRP N N 120.2280 0.0000 1 40 98 22 GLY H H 8.2450 0.0000 1 41 98 22 GLY N N 108.0000 0.0000 1 42 99 23 GLN H H 7.6820 0.0000 1 43 99 23 GLN N N 119.5160 0.0000 1 44 100 24 ASP H H 7.8800 0.0000 1 45 100 24 ASP N N 114.5990 0.0000 1 46 101 25 HIS H H 8.9680 0.0000 1 47 101 25 HIS N N 126.8200 0.0000 1 48 102 26 LYS H H 7.4170 0.0000 1 49 102 26 LYS N N 119.7470 0.0000 1 50 103 27 VAL H H 8.2900 0.0000 1 51 103 27 VAL N N 120.5910 0.0000 1 52 104 28 ASP H H 7.8860 0.0000 1 53 104 28 ASP N N 119.9620 0.0000 1 54 105 29 PHE H H 8.3570 0.0000 1 55 105 29 PHE N N 123.2050 0.0000 1 56 106 30 ILE H H 7.1500 0.0000 1 57 106 30 ILE N N 122.3290 0.0000 1 58 107 31 LEU H H 9.0100 0.0000 1 59 107 31 LEU N N 123.0500 0.0000 1 60 108 32 GLN H H 6.9640 0.0000 1 61 108 32 GLN N N 114.5500 0.0000 1 62 109 33 ARG H H 7.4790 0.0000 1 63 109 33 ARG N N 116.0340 0.0000 1 64 110 34 GLU H H 8.8350 0.0000 1 65 110 34 GLU N N 117.6300 0.0000 1 66 112 36 TYR H H 8.2210 0.0000 1 67 112 36 TYR N N 119.8000 0.0000 1 68 113 37 CYS H H 8.2330 0.0000 1 69 113 37 CYS N N 118.3190 0.0000 1 70 114 38 ARG H H 7.2680 0.0000 1 71 114 38 ARG N N 114.3910 0.0000 1 72 115 39 ASP H H 8.6200 0.0000 1 73 115 39 ASP N N 122.8970 0.0000 1 74 116 40 ILE H H 6.9760 0.0000 1 75 116 40 ILE N N 116.6200 0.0000 1 76 117 41 ASN H H 7.3970 0.0000 1 77 117 41 ASN N N 124.7620 0.0000 1 78 118 42 GLN H H 7.2670 0.0000 1 79 118 42 GLN N N 114.3910 0.0000 1 80 119 43 LEU H H 8.3090 0.0000 1 81 119 43 LEU N N 121.3870 0.0000 1 82 120 44 SER H H 7.4480 0.0000 1 83 120 44 SER N N 112.3050 0.0000 1 84 121 45 GLU H H 7.8310 0.0000 1 85 121 45 GLU N N 120.7490 0.0000 1 86 122 46 ALA H H 7.7280 0.0000 1 87 122 46 ALA N N 119.6880 0.0000 1 88 123 47 LEU H H 8.1660 0.0000 1 89 123 47 LEU N N 119.2580 0.0000 1 90 124 48 LEU H H 7.7800 0.0000 1 91 124 48 LEU N N 121.4990 0.0000 1 92 125 49 SER H H 8.2770 0.0000 1 93 125 49 SER N N 109.7420 0.0000 1 94 126 50 LEU H H 7.7800 0.0000 1 95 126 50 LEU N N 121.8110 0.0000 1 96 127 51 ASN H H 7.7100 0.0000 1 97 127 51 ASN N N 122.5260 0.0000 1 98 128 52 PHE H H 9.3000 0.0000 1 99 128 52 PHE N N 128.5500 0.0000 1 stop_ save_