data_19364 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1HN, 13C, and 15N Chemical Shift Assignments for Nupr1 ; _BMRB_accession_number 19364 _BMRB_flat_file_name bmr19364.str _Entry_type original _Submission_date 2013-07-15 _Accession_date 2013-07-15 _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 Aguado-Llera David . . 2 Hamidi Tewfik . . 3 Domenech Rosa . . 4 Gironella Meritxell . . 5 Velazquez-Campoy Adrian . . 6 Neira 'Jose L.' . . 7 Iovanna 'Juan L.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 78 "13C chemical shifts" 247 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Deciphering the binding between Nupr1 and MSL1 and their DNA-repairing activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24205110 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aguado-Llera David . . 2 Hamidi Tewfik . . 3 Domenech Rosa . . 4 Pantoja-Uceda David . . 5 Gironella Meritxell . . 6 Santoro Jorge . . 7 Velazquez-Campoy Adrian . . 8 Neira Jose L. . 9 Iovanna Juan L. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e78101 _Page_last e78101 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Nupr1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nupr1 $Nupr1 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details Monomer save_ ######################## # Monomeric polymers # ######################## save_Nupr1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nupr1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MRGSHHHHHHGSATFPPATS APQQPPGPEDEDSSLDESDL YSLAHSYLGGGGRKGRTKRE AAANTNRPSPGGHERKLVTK LQNSERKKRGARR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 ARG 3 -5 GLY 4 -4 SER 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 HIS 10 2 HIS 11 3 GLY 12 4 SER 13 5 ALA 14 6 THR 15 7 PHE 16 8 PRO 17 9 PRO 18 10 ALA 19 11 THR 20 12 SER 21 13 ALA 22 14 PRO 23 15 GLN 24 16 GLN 25 17 PRO 26 18 PRO 27 19 GLY 28 20 PRO 29 21 GLU 30 22 ASP 31 23 GLU 32 24 ASP 33 25 SER 34 26 SER 35 27 LEU 36 28 ASP 37 29 GLU 38 30 SER 39 31 ASP 40 32 LEU 41 33 TYR 42 34 SER 43 35 LEU 44 36 ALA 45 37 HIS 46 38 SER 47 39 TYR 48 40 LEU 49 41 GLY 50 42 GLY 51 43 GLY 52 44 GLY 53 45 ARG 54 46 LYS 55 47 GLY 56 48 ARG 57 49 THR 58 50 LYS 59 51 ARG 60 52 GLU 61 53 ALA 62 54 ALA 63 55 ALA 64 56 ASN 65 57 THR 66 58 ASN 67 59 ARG 68 60 PRO 69 61 SER 70 62 PRO 71 63 GLY 72 64 GLY 73 65 HIS 74 66 GLU 75 67 ARG 76 68 LYS 77 69 LEU 78 70 VAL 79 71 THR 80 72 LYS 81 73 LEU 82 74 GLN 83 75 ASN 84 76 SER 85 77 GLU 86 78 ARG 87 79 LYS 88 80 LYS 89 81 ARG 90 82 GLY 91 83 ALA 92 84 ARG 93 85 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 DBJ BAG35071 "unnamed protein product [Homo sapiens]" 87.10 82 98.77 98.77 1.60e-48 DBJ BAG73451 "Nuclear protein 1 [synthetic construct]" 87.10 82 100.00 100.00 3.10e-49 EMBL CAG46941 "P8 [Homo sapiens]" 87.10 82 100.00 100.00 3.10e-49 GB AAC05336 "Gene product with similarity to Rat P8 [Homo sapiens]" 87.10 82 100.00 100.00 3.10e-49 GB AAC19384 "P8 protein [Homo sapiens]" 87.10 82 100.00 100.00 3.10e-49 GB AAC19385 "P8 protein [Homo sapiens]" 87.10 82 100.00 100.00 3.10e-49 GB AAD49221 "p8 protein homolog [Homo sapiens]" 87.10 82 100.00 100.00 3.10e-49 GB AAH02434 "Nuclear protein 1 [Homo sapiens]" 87.10 82 100.00 100.00 3.10e-49 REF NP_036517 "nuclear protein 1 isoform b [Homo sapiens]" 87.10 82 100.00 100.00 3.10e-49 REF XP_003811192 "PREDICTED: nuclear protein 1 [Pan paniscus]" 87.10 82 98.77 98.77 4.81e-48 REF XP_003916810 "PREDICTED: nuclear protein 1 isoform X2 [Papio anubis]" 86.02 82 97.50 98.75 4.20e-47 REF XP_003952861 "PREDICTED: nuclear protein 1 [Pan troglodytes]" 87.10 82 97.53 98.77 1.96e-47 REF XP_004057456 "PREDICTED: nuclear protein 1 isoform 1 [Gorilla gorilla gorilla]" 87.10 82 100.00 100.00 3.10e-49 SP O60356 "RecName: Full=Nuclear protein 1; AltName: Full=Candidate of metastasis 1; AltName: Full=Protein p8" 87.10 82 100.00 100.00 3.10e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Nupr1 . . . . . . ; The expression vector pQE-30 (Qiagen) containing the hp8 sequence cloned in theBamHI-HindIII site of the vector was used to generate a fusion protein with an amino-terminal histidine tag (MRGSHHHHHHGS) to the hp8 sequence. The protein was overexpressed transforming M15 strains of Escherichia coli and inducing the expression with isopropyl-1-thio- -d-galactopyranoside. Bacterial crude extracts were incubated with a nickel-agarose resin (Qiagen), and the protein was eluted with a buffer containing 100 mmimidazol. ; 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 $Nupr1 'recombinant technology' . Escherichia coli . pQE-30 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 $Nupr1 1.0 mM '[U-99% 13C; U-99% 15N]' 'acetate buffer' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'with cryoprobe TCI' 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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCA_intra_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA intra' _Sample_label $sample_1 save_ save_3D_HNCACB_intra_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB intra' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_CACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACO' _Sample_label $sample_1 save_ save_2D_CON_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_b-carbon_edited_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC b-carbon edited' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_g-carbon_edited_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC g-carbon edited' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_b-carbon_edited_intra_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC b-carbon edited intra' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . 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 . . . 0.251449530 water H 1 protons ppm 4.70 internal direct . . . 0.000000000 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HNCA intra' '3D HNCACB intra' '3D CBCA(CO)NH' '2D CACO' '2D CON' '2D 1H-15N HSQC b-carbon edited' '2D 1H-15N HSQC g-carbon edited' '2D 1H-15N HSQC b-carbon edited intra' 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 Nupr1 _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 -5 3 GLY H H 8.54 0.03 1 2 -5 3 GLY C C 173.73 0.30 1 3 -5 3 GLY CA C 45.21 0.30 1 4 -5 3 GLY N N 110.93 0.00 1 5 -4 4 SER H H 8.13 0.03 1 6 -4 4 SER C C 174.51 0.30 1 7 -4 4 SER CA C 58.08 0.30 1 8 -4 4 SER CB C 64.11 0.30 1 9 -4 4 SER N N 115.03 0.00 1 10 -3 5 HIS H H 8.53 0.03 1 11 -3 5 HIS C C 175.74 0.30 1 12 -3 5 HIS CA C 55.20 0.30 1 13 -3 5 HIS CB C 29.12 0.30 1 14 -3 5 HIS N N 120.25 0.00 1 15 1 11 GLY H H 8.47 0.03 1 16 1 11 GLY C C 173.74 0.30 1 17 1 11 GLY CA C 45.21 0.30 1 18 1 11 GLY N N 110.94 0.00 1 19 2 12 SER H H 8.23 0.03 1 20 2 12 SER C C 174.31 0.30 1 21 2 12 SER CA C 58.27 0.30 1 22 2 12 SER CB C 64.05 0.30 1 23 2 12 SER N N 115.78 0.00 1 24 3 13 ALA H H 8.33 0.03 1 25 3 13 ALA C C 177.42 0.30 1 26 3 13 ALA CA C 52.49 0.30 1 27 3 13 ALA CB C 19.20 0.30 1 28 3 13 ALA N N 125.87 0.00 1 29 4 14 THR H H 7.91 0.03 1 30 4 14 THR C C 173.75 0.30 1 31 4 14 THR CA C 61.71 0.30 1 32 4 14 THR CB C 70.14 0.30 1 33 4 14 THR N N 113.19 0.00 1 34 5 15 PHE H H 8.08 0.03 1 35 5 15 PHE C C 173.33 0.30 1 36 5 15 PHE CA C 55.35 0.30 1 37 5 15 PHE CB C 38.93 0.30 1 38 5 15 PHE N N 122.88 0.00 1 39 6 16 PRO C C 174.59 0.30 1 40 6 16 PRO CA C 61.43 0.30 1 41 6 16 PRO CB C 30.67 0.30 1 42 6 16 PRO N N 138.10 0.00 1 43 7 17 PRO C C 176.79 0.30 1 44 7 17 PRO CA C 62.97 0.30 1 45 7 17 PRO CB C 31.87 0.30 1 46 7 17 PRO N N 135.12 0.00 1 47 8 18 ALA H H 8.39 0.03 1 48 8 18 ALA C C 178.15 0.30 1 49 8 18 ALA CA C 52.62 0.30 1 50 8 18 ALA CB C 19.07 0.30 1 51 8 18 ALA N N 123.96 0.00 1 52 9 19 THR H H 8.00 0.03 1 53 9 19 THR C C 174.47 0.30 1 54 9 19 THR CA C 61.72 0.30 1 55 9 19 THR CB C 69.85 0.30 1 56 9 19 THR N N 112.35 0.00 1 57 10 20 SER H H 8.14 0.03 1 58 10 20 SER C C 173.54 0.30 1 59 10 20 SER CA C 57.91 0.30 1 60 10 20 SER CB C 63.91 0.30 1 61 10 20 SER N N 117.30 0.00 1 62 11 21 ALA H H 8.12 0.03 1 63 11 21 ALA C C 175.28 0.30 1 64 11 21 ALA CA C 50.61 0.30 1 65 11 21 ALA CB C 18.17 0.30 1 66 11 21 ALA N N 126.75 0.00 1 67 12 22 PRO C C 176.90 0.30 1 68 12 22 PRO CA C 63.17 0.30 1 69 12 22 PRO CB C 31.81 0.30 1 70 12 22 PRO N N 135.59 0.00 1 71 13 23 GLN H H 8.38 0.03 1 72 13 23 GLN C C 175.70 0.30 1 73 13 23 GLN CA C 55.80 0.30 1 74 13 23 GLN CB C 29.52 0.30 1 75 13 23 GLN N N 120.26 0.00 1 76 14 24 GLN H H 8.26 0.03 1 77 14 24 GLN C C 173.41 0.30 1 78 14 24 GLN CA C 53.47 0.30 1 79 14 24 GLN CB C 28.81 0.30 1 80 14 24 GLN N N 122.44 0.00 1 81 15 25 PRO C C 174.63 0.30 1 82 15 25 PRO CA C 61.43 0.30 1 83 15 25 PRO CB C 30.12 0.30 1 84 15 25 PRO N N 138.60 0.00 1 85 16 26 PRO C C 177.10 0.30 1 86 16 26 PRO CA C 63.15 0.30 1 87 16 26 PRO CB C 32.00 0.30 1 88 16 26 PRO N N 135.33 0.00 1 89 17 27 GLY H H 8.30 0.03 1 90 17 27 GLY C C 177.11 0.30 1 91 17 27 GLY CA C 44.34 0.30 1 92 17 27 GLY N N 109.38 0.00 1 93 18 28 PRO C C 177.45 0.30 1 94 18 28 PRO CA C 63.54 0.30 1 95 18 28 PRO CB C 32.11 0.30 1 96 18 28 PRO N N 134.14 0.00 1 97 19 29 GLU H H 8.59 0.03 1 98 19 29 GLU C C 176.21 0.30 1 99 19 29 GLU CA C 56.33 0.30 1 100 19 29 GLU CB C 29.57 0.30 1 101 19 29 GLU N N 119.94 0.00 1 102 20 30 ASP H H 8.12 0.03 1 103 20 30 ASP C C 176.28 0.30 1 104 20 30 ASP CA C 54.51 0.30 1 105 20 30 ASP CB C 41.19 0.30 1 106 20 30 ASP N N 120.57 0.00 1 107 21 31 GLU H H 8.21 0.03 1 108 21 31 GLU C C 176.24 0.30 1 109 21 31 GLU CA C 56.58 0.30 1 110 21 31 GLU CB C 30.09 0.30 1 111 21 31 GLU N N 120.77 0.00 1 112 22 32 ASP H H 8.33 0.03 1 113 22 32 ASP C C 176.44 0.30 1 114 22 32 ASP CA C 54.43 0.30 1 115 22 32 ASP CB C 41.08 0.30 1 116 22 32 ASP N N 121.01 0.00 1 117 23 33 SER H H 8.20 0.03 1 118 23 33 SER C C 174.83 0.30 1 119 23 33 SER CA C 58.78 0.30 1 120 23 33 SER CB C 64.06 0.30 1 121 23 33 SER N N 116.74 0.00 1 122 24 34 SER H H 8.30 0.03 1 123 24 34 SER C C 174.56 0.30 1 124 24 34 SER CA C 58.87 0.30 1 125 24 34 SER CB C 63.87 0.30 1 126 24 34 SER N N 117.75 0.00 1 127 25 35 LEU H H 8.01 0.03 1 128 25 35 LEU C C 177.12 0.30 1 129 25 35 LEU CA C 55.12 0.30 1 130 25 35 LEU CB C 42.18 0.30 1 131 25 35 LEU N N 123.22 0.00 1 132 26 36 ASP H H 8.24 0.03 1 133 26 36 ASP C C 176.35 0.30 1 134 26 36 ASP CA C 54.22 0.30 1 135 26 36 ASP CB C 41.16 0.30 1 136 26 36 ASP N N 120.87 0.00 1 137 27 37 GLU H H 8.33 0.03 1 138 27 37 GLU C C 176.68 0.30 1 139 27 37 GLU CA C 57.13 0.30 1 140 27 37 GLU CB C 29.57 0.30 1 141 27 37 GLU N N 121.29 0.00 1 142 28 38 SER H H 8.27 0.03 1 143 28 38 SER C C 174.89 0.30 1 144 28 38 SER CA C 59.47 0.30 1 145 28 38 SER CB C 63.89 0.30 1 146 28 38 SER N N 115.86 0.00 1 147 29 39 ASP H H 8.22 0.03 1 148 29 39 ASP C C 176.69 0.30 1 149 29 39 ASP CA C 54.81 0.30 1 150 29 39 ASP CB C 40.94 0.30 1 151 29 39 ASP N N 122.06 0.00 1 152 30 40 LEU H H 7.94 0.03 1 153 30 40 LEU C C 178.01 0.30 1 154 30 40 LEU CA C 56.36 0.30 1 155 30 40 LEU CB C 41.89 0.30 1 156 30 40 LEU N N 121.29 0.00 1 157 31 41 TYR H H 7.98 0.03 1 158 31 41 TYR C C 176.82 0.30 1 159 31 41 TYR CA C 58.87 0.30 1 160 31 41 TYR CB C 38.11 0.30 1 161 31 41 TYR N N 118.90 0.00 1 162 32 42 SER H H 7.96 0.03 1 163 32 42 SER C C 175.44 0.30 1 164 32 42 SER CA C 59.44 0.30 1 165 32 42 SER CB C 63.64 0.30 1 166 32 42 SER N N 116.03 0.00 1 167 33 43 LEU H H 8.05 0.03 1 168 33 43 LEU C C 177.84 0.30 1 169 33 43 LEU CA C 56.21 0.30 1 170 33 43 LEU CB C 41.99 0.30 1 171 33 43 LEU N N 123.12 0.00 1 172 34 44 ALA H H 7.90 0.03 1 173 34 44 ALA C C 177.89 0.30 1 174 34 44 ALA CA C 52.89 0.30 1 175 34 44 ALA CB C 18.80 0.30 1 176 34 44 ALA N N 121.80 0.00 1 177 35 45 HIS H H 7.98 0.03 1 178 35 45 HIS C C 174.50 0.30 1 179 35 45 HIS CA C 55.43 0.30 1 180 35 45 HIS CB C 28.50 0.30 1 181 35 45 HIS N N 115.73 0.00 1 182 36 46 SER H H 7.99 0.03 1 183 36 46 SER C C 174.44 0.30 1 184 36 46 SER CA C 58.65 0.30 1 185 36 46 SER CB C 63.91 0.30 1 186 36 46 SER N N 115.84 0.00 1 187 37 47 TYR H H 8.12 0.03 1 188 37 47 TYR C C 175.96 0.30 1 189 37 47 TYR CA C 57.92 0.30 1 190 37 47 TYR CB C 38.15 0.30 1 191 37 47 TYR N N 121.95 0.00 1 192 38 48 LEU H H 8.05 0.03 1 193 38 48 LEU C C 177.67 0.30 1 194 38 48 LEU CA C 55.25 0.30 1 195 38 48 LEU CB C 41.99 0.30 1 196 38 48 LEU N N 123.60 0.00 1 197 39 49 GLY H H 7.84 0.03 1 198 39 49 GLY C C 174.71 0.30 1 199 39 49 GLY CA C 45.51 0.30 1 200 39 49 GLY N N 108.59 0.00 1 201 40 50 GLY H H 8.18 0.03 1 202 40 50 GLY C C 174.81 0.30 1 203 40 50 GLY CA C 45.43 0.30 1 204 40 50 GLY N N 108.51 0.00 1 205 41 51 GLY H H 8.31 0.03 1 206 41 51 GLY C C 174.83 0.30 1 207 41 51 GLY CA C 45.45 0.30 1 208 41 51 GLY N N 108.71 0.00 1 209 42 52 GLY H H 8.24 0.03 1 210 42 52 GLY C C 174.26 0.30 1 211 42 52 GLY CA C 45.09 0.30 1 212 42 52 GLY N N 108.48 0.00 1 213 43 53 ARG H H 8.13 0.03 1 214 43 53 ARG C C 176.40 0.30 1 215 43 53 ARG CA C 56.22 0.30 1 216 43 53 ARG CB C 30.59 0.30 1 217 43 53 ARG N N 120.38 0.00 1 218 44 54 LYS H H 8.32 0.03 1 219 44 54 LYS C C 176.87 0.30 1 220 44 54 LYS CA C 56.46 0.30 1 221 44 54 LYS CB C 32.79 0.30 1 222 44 54 LYS N N 122.20 0.00 1 223 45 55 GLY H H 8.31 0.03 1 224 45 55 GLY C C 173.94 0.30 1 225 45 55 GLY CA C 45.06 0.30 1 226 45 55 GLY N N 109.82 0.00 1 227 46 56 ARG H H 8.17 0.03 1 228 46 56 ARG C C 176.49 0.30 1 229 46 56 ARG CA C 56.15 0.30 1 230 46 56 ARG CB C 30.79 0.30 1 231 46 56 ARG N N 120.49 0.00 1 232 47 57 THR H H 8.18 0.03 1 233 47 57 THR C C 174.47 0.30 1 234 47 57 THR CA C 62.02 0.30 1 235 47 57 THR CB C 70.19 0.30 1 236 47 57 THR N N 115.61 0.00 1 237 48 58 LYS H H 8.34 0.03 1 238 48 58 LYS C C 176.57 0.30 1 239 48 58 LYS CA C 56.72 0.30 1 240 48 58 LYS CB C 32.95 0.30 1 241 48 58 LYS N N 123.92 0.00 1 242 49 59 ARG H H 8.32 0.03 1 243 49 59 ARG C C 176.52 0.30 1 244 49 59 ARG CA C 56.41 0.30 1 245 49 59 ARG CB C 30.38 0.30 1 246 49 59 ARG N N 122.75 0.00 1 247 50 60 GLU H H 8.36 0.03 1 248 50 60 GLU C C 176.18 0.30 1 249 50 60 GLU CA C 56.45 0.30 1 250 50 60 GLU CB C 30.27 0.30 1 251 50 60 GLU N N 122.48 0.00 1 252 51 61 ALA H H 8.27 0.03 1 253 51 61 ALA C C 177.49 0.30 1 254 51 61 ALA CA C 52.41 0.30 1 255 51 61 ALA CB C 19.10 0.30 1 256 51 61 ALA N N 125.16 0.00 1 257 52 62 ALA H H 8.15 0.03 1 258 52 62 ALA C C 177.53 0.30 1 259 52 62 ALA CA C 52.41 0.30 1 260 52 62 ALA CB C 18.92 0.30 1 261 52 62 ALA N N 123.12 0.00 1 262 53 63 ALA H H 8.14 0.03 1 263 53 63 ALA C C 177.61 0.30 1 264 53 63 ALA CA C 52.53 0.30 1 265 53 63 ALA CB C 19.25 0.30 1 266 53 63 ALA N N 122.91 0.00 1 267 54 64 ASN H H 8.30 0.03 1 268 54 64 ASN C C 175.46 0.30 1 269 54 64 ASN CA C 53.18 0.30 1 270 54 64 ASN CB C 38.75 0.30 1 271 54 64 ASN N N 117.67 0.00 1 272 55 65 THR H H 8.00 0.03 1 273 55 65 THR C C 174.31 0.30 1 274 55 65 THR CA C 62.01 0.30 1 275 55 65 THR CB C 69.87 0.30 1 276 55 65 THR N N 113.71 0.00 1 277 56 66 ASN H H 8.34 0.03 1 278 56 66 ASN C C 174.63 0.30 1 279 56 66 ASN CA C 53.21 0.30 1 280 56 66 ASN CB C 38.78 0.30 1 281 56 66 ASN N N 120.88 0.00 1 282 57 67 ARG H H 8.13 0.03 1 283 57 67 ARG C C 173.91 0.30 1 284 57 67 ARG CA C 53.96 0.30 1 285 57 67 ARG CB C 30.02 0.30 1 286 57 67 ARG N N 122.32 0.00 1 287 58 68 PRO C C 176.70 0.30 1 288 58 68 PRO CA C 62.88 0.30 1 289 58 68 PRO CB C 31.95 0.30 1 290 58 68 PRO N N 137.03 0.00 1 291 59 69 SER H H 8.45 0.03 1 292 59 69 SER C C 173.01 0.30 1 293 59 69 SER CA C 56.44 0.30 1 294 59 69 SER CB C 63.36 0.30 1 295 59 69 SER N N 117.77 0.00 1 296 60 70 PRO C C 177.54 0.30 1 297 60 70 PRO CA C 63.57 0.30 1 298 60 70 PRO CB C 31.64 0.30 1 299 60 70 PRO N N 138.27 0.00 1 300 61 71 GLY H H 8.38 0.03 1 301 61 71 GLY C C 174.57 0.30 1 302 61 71 GLY CA C 45.14 0.30 1 303 61 71 GLY N N 109.11 0.00 1 304 62 72 GLY H H 8.20 0.03 1 305 62 72 GLY C C 174.35 0.30 1 306 62 72 GLY CA C 45.23 0.30 1 307 62 72 GLY N N 108.40 0.00 1 308 63 73 HIS H H 8.36 0.03 1 309 63 73 HIS C C 174.56 0.30 1 310 63 73 HIS CA C 55.14 0.30 1 311 63 73 HIS CB C 29.03 0.30 1 312 63 73 HIS N N 117.94 0.00 1 313 64 74 GLU H H 8.52 0.03 1 314 64 74 GLU C C 176.30 0.30 1 315 64 74 GLU CA C 56.67 0.30 1 316 64 74 GLU CB C 29.94 0.30 1 317 64 74 GLU N N 121.93 0.00 1 318 65 75 ARG H H 8.37 0.03 1 319 65 75 ARG C C 176.18 0.30 1 320 65 75 ARG CA C 56.29 0.30 1 321 65 75 ARG CB C 30.32 0.30 1 322 65 75 ARG N N 122.85 0.00 1 323 66 76 LYS H H 8.30 0.03 1 324 66 76 LYS C C 176.15 0.30 1 325 66 76 LYS CA C 56.22 0.30 1 326 66 76 LYS CB C 32.98 0.30 1 327 66 76 LYS N N 123.25 0.00 1 328 67 77 LEU H H 8.24 0.03 1 329 67 77 LEU C C 177.05 0.30 1 330 67 77 LEU CA C 55.00 0.30 1 331 67 77 LEU CB C 42.36 0.30 1 332 67 77 LEU N N 124.40 0.00 1 333 68 78 VAL H H 8.15 0.03 1 334 68 78 VAL C C 176.29 0.30 1 335 68 78 VAL CA C 62.17 0.30 1 336 68 78 VAL CB C 32.68 0.30 1 337 68 78 VAL N N 122.30 0.00 1 338 69 79 THR H H 8.16 0.03 1 339 69 79 THR C C 174.10 0.30 1 340 69 79 THR CA C 61.99 0.30 1 341 69 79 THR CB C 69.88 0.30 1 342 69 79 THR N N 118.97 0.00 1 343 70 80 LYS H H 8.26 0.03 1 344 70 80 LYS C C 176.31 0.30 1 345 70 80 LYS CA C 56.39 0.30 1 346 70 80 LYS CB C 33.22 0.30 1 347 70 80 LYS N N 124.04 0.00 1 348 71 81 LEU H H 8.21 0.03 1 349 71 81 LEU C C 177.36 0.30 1 350 71 81 LEU CA C 55.23 0.30 1 351 71 81 LEU CB C 42.34 0.30 1 352 71 81 LEU N N 123.73 0.00 1 353 72 82 GLN H H 8.37 0.03 1 354 72 82 GLN C C 176.00 0.30 1 355 72 82 GLN CA C 56.00 0.30 1 356 72 82 GLN CB C 29.42 0.30 1 357 72 82 GLN N N 121.40 0.00 1 358 73 83 ASN H H 8.45 0.03 1 359 73 83 ASN C C 175.73 0.30 1 360 73 83 ASN CA C 53.82 0.30 1 361 73 83 ASN CB C 38.90 0.30 1 362 73 83 ASN N N 120.14 0.00 1 363 74 84 SER H H 8.27 0.03 1 364 74 84 SER C C 174.79 0.30 1 365 74 84 SER CA C 58.95 0.30 1 366 74 84 SER CB C 63.94 0.30 1 367 74 84 SER N N 116.26 0.00 1 368 75 85 GLU H H 8.31 0.03 1 369 75 85 GLU C C 176.60 0.30 1 370 75 85 GLU CA C 56.96 0.30 1 371 75 85 GLU CB C 30.05 0.30 1 372 75 85 GLU N N 122.70 0.00 1 373 76 86 ARG H H 8.19 0.03 1 374 76 86 ARG C C 176.66 0.30 1 375 76 86 ARG CA C 56.51 0.30 1 376 76 86 ARG CB C 30.38 0.30 1 377 76 86 ARG N N 121.87 0.00 1 378 77 87 LYS H H 8.15 0.03 1 379 77 87 LYS C C 176.58 0.30 1 380 77 87 LYS CA C 56.50 0.30 1 381 77 87 LYS CB C 32.91 0.30 1 382 77 87 LYS N N 121.84 0.00 1 383 78 88 LYS H H 8.20 0.03 1 384 78 88 LYS C C 176.67 0.30 1 385 78 88 LYS CA C 56.33 0.30 1 386 78 88 LYS CB C 32.80 0.30 1 387 78 88 LYS N N 122.51 0.00 1 388 79 89 ARG H H 8.32 0.03 1 389 79 89 ARG C C 176.63 0.30 1 390 79 89 ARG CA C 56.34 0.30 1 391 79 89 ARG CB C 30.44 0.30 1 392 79 89 ARG N N 122.59 0.00 1 393 80 90 GLY H H 8.37 0.03 1 394 80 90 GLY C C 173.61 0.30 1 395 80 90 GLY CA C 45.27 0.30 1 396 80 90 GLY N N 110.36 0.00 1 397 81 91 ALA H H 8.08 0.03 1 398 81 91 ALA C C 177.48 0.30 1 399 81 91 ALA CA C 52.56 0.30 1 400 81 91 ALA CB C 19.56 0.30 1 401 81 91 ALA N N 123.66 0.00 1 402 82 92 ARG H H 8.27 0.03 1 403 82 92 ARG C C 175.25 0.30 1 404 82 92 ARG CA C 56.13 0.30 1 405 82 92 ARG CB C 30.49 0.30 1 406 82 92 ARG N N 120.64 0.00 1 407 83 93 ARG H H 7.91 0.03 1 408 83 93 ARG C C 180.79 0.30 1 409 83 93 ARG CA C 57.43 0.30 1 410 83 93 ARG CB C 31.43 0.30 1 411 83 93 ARG N N 127.40 0.00 1 stop_ save_