data_18630 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shifts for N-terminal domain of sulfhydryl oxidase ALR ; _BMRB_accession_number 18630 _BMRB_flat_file_name bmr18630.str _Entry_type original _Submission_date 2012-08-01 _Accession_date 2012-08-01 _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 Banci Lucia . . 2 Ciofi-Baffoni Simone . . 3 Isabella Felli . . 4 Gallo Angelo . . 5 Pavelkova Anna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 72 "13C chemical shifts" 225 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2012-11-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18631 'N-80 ALR reduced' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An intrinsically disordered domain has a dual function coupled to compartment-dependent redox control.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23207295 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Cefaro Chiara . . 4 Ciofi-Baffoni Simone . . 5 Gajda Karolina . . 6 Felli Isabella C. . 7 Gallo Angelo . . 8 Pavelkova Anna . . 9 Kallergi Emmanouela . . 10 Andreadaki Maria . . 11 Katrakili Nitsa . . 12 Pozidis Charalambos . . 13 Tokatlidis Kostas . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 594 _Page_last 608 _Year 2013 _Details . loop_ _Keyword IDP 'mitochondrial targeting' 'Sulfydryl Oxidase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-80 ALR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-80 ALR' $N-terminal_of_sulfhydryl_oxidase_ALR 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_N-terminal_of_sulfhydryl_oxidase_ALR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N-terminal_of_sulfhydryl_oxidase_ALR _Molecular_mass . _Mol_thiol_state 'all free' _Details 'The above sequence is the N-terminal of sulfhydryl oxidase ALR' ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MAAPGERGRFHGGNLFFLPG GARSEMMDDLATDARGRGAG RRDAAASASTPAQAPTSDSP VAEDASRRRPCRACVDFKTW ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ALA 4 PRO 5 GLY 6 GLU 7 ARG 8 GLY 9 ARG 10 PHE 11 HIS 12 GLY 13 GLY 14 ASN 15 LEU 16 PHE 17 PHE 18 LEU 19 PRO 20 GLY 21 GLY 22 ALA 23 ARG 24 SER 25 GLU 26 MET 27 MET 28 ASP 29 ASP 30 LEU 31 ALA 32 THR 33 ASP 34 ALA 35 ARG 36 GLY 37 ARG 38 GLY 39 ALA 40 GLY 41 ARG 42 ARG 43 ASP 44 ALA 45 ALA 46 ALA 47 SER 48 ALA 49 SER 50 THR 51 PRO 52 ALA 53 GLN 54 ALA 55 PRO 56 THR 57 SER 58 ASP 59 SER 60 PRO 61 VAL 62 ALA 63 GLU 64 ASP 65 ALA 66 SER 67 ARG 68 ARG 69 ARG 70 PRO 71 CYS 72 ARG 73 ALA 74 CYS 75 VAL 76 ASP 77 PHE 78 LYS 79 THR 80 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 18631 N-terminal_of_sulfhydryl_oxidase_ALR_reduced 100.00 80 100.00 100.00 5.19e-48 DBJ BAI46852 "growth factor, augmenter of liver regeneration [synthetic construct]" 100.00 205 100.00 100.00 1.00e-46 GB AAD56538 "hepatopoietin [Homo sapiens]" 68.75 180 100.00 100.00 3.74e-27 GB AAG38105 "hepatopoietin protein [Homo sapiens]" 100.00 205 100.00 100.00 1.20e-46 GB EAW85580 "growth factor, augmenter of liver regeneration (ERV1 homolog, S. cerevisiae), isoform CRA_c [Homo sapiens]" 100.00 205 100.00 100.00 1.00e-46 REF NP_005253 "FAD-linked sulfhydryl oxidase ALR [Homo sapiens]" 100.00 205 100.00 100.00 1.00e-46 REF XP_003269203 "PREDICTED: FAD-linked sulfhydryl oxidase ALR [Nomascus leucogenys]" 100.00 205 97.50 98.75 2.67e-45 REF XP_003807737 "PREDICTED: LOW QUALITY PROTEIN: FAD-linked sulfhydryl oxidase ALR [Pan paniscus]" 100.00 204 98.75 98.75 3.74e-44 REF XP_004057029 "PREDICTED: FAD-linked sulfhydryl oxidase ALR [Gorilla gorilla gorilla]" 100.00 205 97.50 97.50 4.79e-45 SP P55789 "RecName: Full=FAD-linked sulfhydryl oxidase ALR; AltName: Full=Augmenter of liver regeneration; Short=hERV1; AltName: Full=Hepa" 100.00 205 100.00 100.00 1.00e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-terminal_of_sulfhydryl_oxidase_ALR 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 $N-terminal_of_sulfhydryl_oxidase_ALR 'recombinant technology' . Escherichia coli . pET16b 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 $N-terminal_of_sulfhydryl_oxidase_ALR 0.5 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' D2O 90 % 'natural abundance' H2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-terminal_of_sulfhydryl_oxidase_ALR 0.5 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_2 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_CBCACON_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACON _Sample_label $sample_1 save_ save_CON_6 _Saveframe_category NMR_applied_experiment _Experiment_name CON _Sample_label $sample_1 save_ save_CACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name CACO _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' 50 . mM pH 7.2 . 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 HNCACB' CBCACON CON stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'N-80 ALR' _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 H H 8.26 0.02 1 2 1 1 MET C C 175.3 0.3 1 3 1 1 MET CA C 54.9 0.3 1 4 1 1 MET CB C 32.7 0.3 1 5 1 1 MET N N 122.6 0.3 1 6 2 2 ALA H H 8.28 0.02 1 7 2 2 ALA C C 176.8 0.3 1 8 2 2 ALA CA C 51.8 0.3 1 9 2 2 ALA CB C 19.0 0.3 1 10 2 2 ALA N N 125.7 0.3 1 11 3 3 ALA H H 8.33 0.02 1 12 3 3 ALA C C 175.6 0.3 1 13 3 3 ALA CA C 50.2 0.3 1 14 3 3 ALA CB C 17.8 0.3 1 15 3 3 ALA N N 125.0 0.3 1 16 4 4 PRO C C 177.7 0.3 1 17 4 4 PRO CA C 63.4 0.3 1 18 4 4 PRO CB C 31.5 0.3 1 19 4 4 PRO N N 135.5 0.3 1 20 5 5 GLY H H 8.45 0.02 1 21 5 5 GLY C C 174.3 0.3 1 22 5 5 GLY CA C 45.0 0.3 1 23 5 5 GLY N N 108.8 0.3 1 24 6 6 GLU H H 8.13 0.02 1 25 6 6 GLU C C 176.8 0.3 1 26 6 6 GLU CA C 56.3 0.3 1 27 6 6 GLU CB C 30.1 0.3 1 28 6 6 GLU N N 120.5 0.3 1 29 7 7 ARG H H 8.39 0.02 1 30 7 7 ARG C C 176.9 0.3 1 31 7 7 ARG CA C 56.3 0.3 1 32 7 7 ARG CB C 30.3 0.3 1 33 7 7 ARG N N 121.6 0.3 1 34 8 8 GLY H H 8.41 0.02 1 35 8 8 GLY C C 174.0 0.3 1 36 8 8 GLY CA C 45.0 0.3 1 37 8 8 GLY N N 109.3 0.3 1 38 9 9 ARG H H 8.02 0.02 1 39 9 9 ARG C C 175.9 0.3 1 40 9 9 ARG CA C 55.8 0.3 1 41 9 9 ARG CB C 30.6 0.3 1 42 9 9 ARG N N 120.0 0.3 1 43 10 10 PHE H H 8.26 0.02 1 44 10 10 PHE C C 175.5 0.3 1 45 10 10 PHE CA C 57.2 0.3 1 46 10 10 PHE CB C 39.3 0.3 1 47 10 10 PHE N N 120.9 0.3 1 48 11 11 HIS H H 8.23 0.02 1 49 11 11 HIS C C 175.6 0.3 1 50 11 11 HIS CA C 56.1 0.3 1 51 11 11 HIS CB C 30.6 0.3 1 52 11 11 HIS N N 122.1 0.3 1 53 12 12 GLY H H 8.03 0.02 1 54 12 12 GLY C C 174.5 0.3 1 55 12 12 GLY CA C 45.2 0.3 1 56 12 12 GLY N N 109.9 0.3 1 57 13 13 GLY H H 8.30 0.02 1 58 13 13 GLY C C 173.8 0.3 1 59 13 13 GLY CA C 45.0 0.3 1 60 13 13 GLY N N 108.6 0.3 1 61 14 14 ASN H H 8.26 0.02 1 62 14 14 ASN C C 175.0 0.3 1 63 14 14 ASN CA C 53.0 0.3 1 64 14 14 ASN CB C 38.6 0.3 1 65 14 14 ASN CG C 177.0 0.3 1 66 14 14 ASN N N 118.3 0.3 1 67 14 14 ASN ND2 N 112.7 0.3 1 68 15 15 LEU H H 8.09 0.02 1 69 15 15 LEU C C 176.6 0.3 1 70 15 15 LEU CA C 54.9 0.3 1 71 15 15 LEU CB C 41.9 0.3 1 72 15 15 LEU N N 121.8 0.3 1 73 16 16 PHE H H 8.01 0.02 1 74 16 16 PHE C C 174.7 0.3 1 75 16 16 PHE CA C 57.2 0.3 1 76 16 16 PHE CB C 39.5 0.3 1 77 16 16 PHE N N 119.7 0.3 1 78 17 17 PHE H H 7.93 0.02 1 79 17 17 PHE C C 174.6 0.3 1 80 17 17 PHE CA C 57.0 0.3 1 81 17 17 PHE CB C 39.8 0.3 1 82 17 17 PHE N N 120.9 0.3 1 83 18 18 LEU H H 8.08 0.02 1 84 18 18 LEU C C 174.8 0.3 1 85 18 18 LEU CA C 52.3 0.3 1 86 18 18 LEU CB C 41.7 0.3 1 87 18 18 LEU N N 125.1 0.3 1 88 19 19 PRO C C 177.6 0.3 1 89 19 19 PRO CA C 63.2 0.3 1 90 19 19 PRO CB C 31.5 0.3 1 91 19 19 PRO N N 136.4 0.3 1 92 20 20 GLY H H 8.52 0.02 1 93 20 20 GLY C C 174.9 0.3 1 94 20 20 GLY CA C 45.2 0.3 1 95 20 20 GLY N N 109.6 0.3 1 96 21 21 GLY H H 8.23 0.02 1 97 21 21 GLY C C 173.8 0.3 1 98 21 21 GLY CA C 44.9 0.3 1 99 21 21 GLY N N 108.5 0.3 1 100 22 22 ALA H H 8.13 0.02 1 101 22 22 ALA C C 177.6 0.3 1 102 22 22 ALA CA C 52.3 0.3 1 103 22 22 ALA CB C 19.0 0.3 1 104 22 22 ALA N N 123.4 0.3 1 105 23 23 ARG H H 8.33 0.02 1 106 23 23 ARG C C 176.4 0.3 1 107 23 23 ARG CA C 55.8 0.3 1 108 23 23 ARG CB C 30.6 0.3 1 109 23 23 ARG N N 120.0 0.3 1 110 24 24 SER H H 8.30 0.02 1 111 24 24 SER C C 174.6 0.3 1 112 24 24 SER CA C 58.4 0.3 1 113 24 24 SER CB C 63.5 0.3 1 114 24 24 SER N N 116.9 0.3 1 115 25 25 GLU H H 8.54 0.02 1 116 25 25 GLU C C 176.4 0.3 1 117 25 25 GLU CA C 56.5 0.3 1 118 25 25 GLU CB C 29.9 0.3 1 119 25 25 GLU N N 122.4 0.3 1 120 26 26 MET H H 8.24 0.02 1 121 26 26 MET C C 176.2 0.3 1 122 26 26 MET CA C 55.4 0.3 1 123 26 26 MET CB C 32.2 0.3 1 124 26 26 MET N N 120.1 0.3 1 125 27 27 MET H H 8.26 0.02 1 126 27 27 MET C C 175.9 0.3 1 127 27 27 MET CA C 55.4 0.3 1 128 27 27 MET CB C 32.5 0.3 1 129 27 27 MET N N 120.9 0.3 1 130 28 28 ASP H H 8.25 0.02 1 131 28 28 ASP C C 176.0 0.3 1 132 28 28 ASP CA C 54.2 0.3 1 133 28 28 ASP CB C 41.0 0.3 1 134 28 28 ASP N N 121.1 0.3 1 135 29 29 ASP H H 8.29 0.02 1 136 29 29 ASP C C 176.4 0.3 1 137 29 29 ASP CA C 54.4 0.3 1 138 29 29 ASP CB C 40.7 0.3 1 139 29 29 ASP N N 120.6 0.3 1 140 30 30 LEU H H 8.11 0.02 1 141 30 30 LEU C C 177.6 0.3 1 142 30 30 LEU CA C 55.1 0.3 1 143 30 30 LEU CB C 41.7 0.3 1 144 30 30 LEU N N 121.5 0.3 1 145 31 31 ALA H H 8.13 0.02 1 146 31 31 ALA C C 178.3 0.3 1 147 31 31 ALA CA C 52.5 0.3 1 148 31 31 ALA CB C 18.8 0.3 1 149 31 31 ALA N N 123.6 0.3 1 150 32 32 THR H H 8.00 0.02 1 151 32 32 THR C C 174.6 0.3 1 152 32 32 THR CA C 62.2 0.3 1 153 32 32 THR CB C 69.3 0.3 1 154 32 32 THR N N 112.6 0.3 1 155 33 33 ASP H H 8.22 0.02 1 156 33 33 ASP C C 176.4 0.3 1 157 33 33 ASP CA C 54.2 0.3 1 158 33 33 ASP CB C 41.0 0.3 1 159 33 33 ASP N N 122.0 0.3 1 160 34 34 ALA H H 8.23 0.02 1 161 34 34 ALA C C 178.4 0.3 1 162 34 34 ALA CA C 53.0 0.3 1 163 34 34 ALA CB C 18.8 0.3 1 164 34 34 ALA N N 124.2 0.3 1 165 35 35 ARG H H 8.21 0.02 1 166 35 35 ARG C C 177.3 0.3 1 167 35 35 ARG CA C 56.5 0.3 1 168 35 35 ARG CB C 30.1 0.3 1 169 35 35 ARG N N 118.3 0.3 1 170 36 36 GLY H H 8.23 0.02 1 171 36 36 GLY C C 174.4 0.3 1 172 36 36 GLY CA C 45.2 0.3 1 173 36 36 GLY N N 108.6 0.3 1 174 37 37 ARG H H 8.16 0.02 1 175 37 37 ARG C C 177.1 0.3 1 176 37 37 ARG CA C 56.1 0.3 1 177 37 37 ARG CB C 30.3 0.3 1 178 37 37 ARG N N 120.3 0.3 1 179 38 38 GLY H H 8.48 0.02 1 180 38 38 GLY C C 174.0 0.3 1 181 38 38 GLY CA C 45.1 0.3 1 182 38 38 GLY N N 109.7 0.3 1 183 39 39 ALA H H 8.18 0.02 1 184 39 39 ALA C C 178.3 0.3 1 185 39 39 ALA CA C 52.5 0.3 1 186 39 39 ALA CB C 19.0 0.3 1 187 39 39 ALA N N 123.6 0.3 1 188 40 40 GLY H H 8.41 0.02 1 189 40 40 GLY C C 174.1 0.3 1 190 40 40 GLY CA C 45.0 0.3 1 191 40 40 GLY N N 107.8 0.3 1 192 41 41 ARG H H 8.12 0.02 1 193 41 41 ARG C C 176.5 0.3 1 194 41 41 ARG CA C 55.8 0.3 1 195 41 41 ARG CB C 30.6 0.3 1 196 41 41 ARG N N 120.4 0.3 1 197 42 42 ARG H H 8.48 0.02 1 198 42 42 ARG C C 176.0 0.3 1 199 42 42 ARG CA C 56.1 0.3 1 200 42 42 ARG CB C 30.3 0.3 1 201 42 42 ARG N N 122.5 0.3 1 202 43 43 ASP H H 8.34 0.02 1 203 43 43 ASP C C 176.1 0.3 1 204 43 43 ASP CA C 53.9 0.3 1 205 43 43 ASP CB C 41.0 0.3 1 206 43 43 ASP N N 121.3 0.3 1 207 44 44 ALA H H 8.22 0.02 1 208 44 44 ALA C C 177.7 0.3 1 209 44 44 ALA CA C 52.5 0.3 1 210 44 44 ALA CB C 18.8 0.3 1 211 44 44 ALA N N 124.6 0.3 1 212 45 45 ALA H H 8.22 0.02 1 213 45 45 ALA C C 177.8 0.3 1 214 45 45 ALA CA C 52.3 0.3 1 215 45 45 ALA CB C 18.8 0.3 1 216 45 45 ALA N N 122.4 0.3 1 217 46 46 ALA H H 8.12 0.02 1 218 46 46 ALA C C 178.0 0.3 1 219 46 46 ALA CA C 52.5 0.3 1 220 46 46 ALA CB C 18.8 0.3 1 221 46 46 ALA N N 122.8 0.3 1 222 47 47 SER H H 8.16 0.02 1 223 47 47 SER C C 174.3 0.3 1 224 47 47 SER CA C 58.0 0.3 1 225 47 47 SER CB C 63.6 0.3 1 226 47 47 SER N N 114.6 0.3 1 227 48 48 ALA H H 8.24 0.02 1 228 48 48 ALA C C 177.6 0.3 1 229 48 48 ALA CA C 52.3 0.3 1 230 48 48 ALA CB C 19.0 0.3 1 231 48 48 ALA N N 125.6 0.3 1 232 49 49 SER H H 8.23 0.02 1 233 49 49 SER C C 174.2 0.3 1 234 49 49 SER CA C 57.9 0.3 1 235 49 49 SER CB C 63.6 0.3 1 236 49 49 SER N N 114.7 0.3 1 237 50 50 THR H H 8.11 0.02 1 238 50 50 THR C C 172.7 0.3 1 239 50 50 THR CA C 59.6 0.3 1 240 50 50 THR CB C 69.5 0.3 1 241 50 50 THR N N 118.2 0.3 1 242 51 51 PRO C C 176.6 0.3 1 243 51 51 PRO CA C 62.9 0.3 1 244 51 51 PRO CB C 31.8 0.3 1 245 51 51 PRO N N 138.9 0.3 1 246 52 52 ALA H H 8.37 0.02 1 247 52 52 ALA C C 177.6 0.3 1 248 52 52 ALA CA C 52.3 0.3 1 249 52 52 ALA CB C 18.8 0.3 1 250 52 52 ALA N N 124.2 0.3 1 251 53 53 GLN H H 8.25 0.02 1 252 53 53 GLN C C 175.2 0.3 1 253 53 53 GLN CA C 55.1 0.3 1 254 53 53 GLN CB C 29.4 0.3 1 255 53 53 GLN CG C 33.4 0.3 1 256 53 53 GLN CD C 180.6 0.3 1 257 53 53 GLN N N 119.4 0.3 1 258 53 53 GLN NE2 N 112.4 0.3 1 259 54 54 ALA H H 8.34 0.02 1 260 54 54 ALA C C 175.5 0.3 1 261 54 54 ALA CA C 50.2 0.3 1 262 54 54 ALA CB C 17.8 0.3 1 263 54 54 ALA N N 127.1 0.3 1 264 55 55 PRO C C 177.1 0.3 1 265 55 55 PRO CA C 62.7 0.3 1 266 55 55 PRO CB C 31.8 0.3 1 267 55 55 PRO N N 135.2 0.3 1 268 56 56 THR H H 8.24 0.02 1 269 56 56 THR C C 174.7 0.3 1 270 56 56 THR CA C 61.3 0.3 1 271 56 56 THR CB C 69.7 0.3 1 272 56 56 THR N N 113.9 0.3 1 273 57 57 SER H H 8.32 0.02 1 274 57 57 SER C C 174.1 0.3 1 275 57 57 SER CA C 58.0 0.3 1 276 57 57 SER CB C 63.6 0.3 1 277 57 57 SER N N 117.4 0.3 1 278 58 58 ASP H H 8.35 0.02 1 279 58 58 ASP C C 175.9 0.3 1 280 58 58 ASP CA C 53.9 0.3 1 281 58 58 ASP CB C 40.9 0.3 1 282 58 58 ASP N N 122.2 0.3 1 283 59 59 SER H H 8.14 0.02 1 284 59 59 SER C C 172.5 0.3 1 285 59 59 SER CA C 56.1 0.3 1 286 59 59 SER CB C 63.1 0.3 1 287 59 59 SER N N 116.9 0.3 1 288 60 60 PRO C C 176.9 0.3 1 289 60 60 PRO CA C 62.9 0.3 1 290 60 60 PRO CB C 31.8 0.3 1 291 60 60 PRO N N 138.0 0.3 1 292 61 61 VAL H H 8.15 0.02 1 293 61 61 VAL C C 176.0 0.3 1 294 61 61 VAL CA C 62.0 0.3 1 295 61 61 VAL CB C 32.5 0.3 1 296 61 61 VAL N N 120.0 0.3 1 297 62 62 ALA H H 8.33 0.02 1 298 62 62 ALA C C 177.8 0.3 1 299 62 62 ALA CA C 52.3 0.3 1 300 62 62 ALA CB C 19.0 0.3 1 301 62 62 ALA N N 127.8 0.3 1 302 63 63 GLU H H 8.41 0.02 1 303 63 63 GLU C C 176.3 0.3 1 304 63 63 GLU CA C 56.5 0.3 1 305 63 63 GLU CB C 30.1 0.3 1 306 63 63 GLU N N 120.5 0.3 1 307 64 64 ASP H H 8.31 0.02 1 308 64 64 ASP C C 176.7 0.3 1 309 64 64 ASP CA C 53.9 0.3 1 310 64 64 ASP CB C 41.0 0.3 1 311 64 64 ASP N N 121.3 0.3 1 312 65 65 ALA H H 8.40 0.02 1 313 65 65 ALA C C 178.6 0.3 1 314 65 65 ALA CA C 53.5 0.3 1 315 65 65 ALA CB C 18.5 0.3 1 316 65 65 ALA N N 125.3 0.3 1 317 66 66 SER H H 8.31 0.02 1 318 66 66 SER C C 174.9 0.3 1 319 66 66 SER CA C 59.4 0.3 1 320 66 66 SER CB C 63.1 0.3 1 321 66 66 SER N N 113.7 0.3 1 322 67 67 ARG H H 7.84 0.02 1 323 67 67 ARG C C 176.1 0.3 1 324 67 67 ARG CA C 55.8 0.3 1 325 67 67 ARG CB C 30.1 0.3 1 326 67 67 ARG N N 121.3 0.3 1 327 68 68 ARG H H 7.99 0.02 1 328 68 68 ARG C C 175.9 0.3 1 329 68 68 ARG CA C 55.8 0.3 1 330 68 68 ARG CB C 30.3 0.3 1 331 68 68 ARG N N 120.9 0.3 1 332 69 69 ARG H H 8.28 0.02 1 333 69 69 ARG C C 174.2 0.3 1 334 69 69 ARG CA C 53.7 0.3 1 335 69 69 ARG CB C 30.1 0.3 1 336 69 69 ARG N N 123.1 0.3 1 337 70 70 PRO C C 176.2 0.3 1 338 70 70 PRO CA C 62.9 0.3 1 339 70 70 PRO CB C 31.7 0.3 1 340 70 70 PRO N N 136.4 0.3 1 341 71 71 CYS H H 8.07 0.02 1 342 71 71 CYS N N 119.0 0.3 1 343 73 73 ALA C C 176.8 0.3 1 344 73 73 ALA CA C 51.8 0.3 1 345 73 73 ALA CB C 17.8 0.3 1 346 74 74 CYS H H 7.86 0.02 1 347 74 74 CYS C C 174.5 0.3 1 348 74 74 CYS CA C 58.7 0.3 1 349 74 74 CYS CB C 38.4 0.3 1 350 74 74 CYS N N 117.7 0.3 1 351 75 75 VAL C C 175.5 0.3 1 352 75 75 VAL CA C 62.0 0.3 1 353 75 75 VAL CB C 32.5 0.3 1 354 75 75 VAL N N 118.9 0.3 1 355 76 76 ASP H H 8.25 0.02 1 356 76 76 ASP C C 175.6 0.3 1 357 76 76 ASP CA C 53.9 0.3 1 358 76 76 ASP CB C 40.7 0.3 1 359 76 76 ASP N N 122.2 0.3 1 360 77 77 PHE H H 7.94 0.02 1 361 77 77 PHE C C 175.2 0.3 1 362 77 77 PHE CA C 57.5 0.3 1 363 77 77 PHE CB C 39.1 0.3 1 364 77 77 PHE N N 120.1 0.3 1 365 78 78 LYS H H 8.04 0.02 1 366 78 78 LYS C C 176.0 0.3 1 367 78 78 LYS CA C 55.8 0.3 1 368 78 78 LYS CB C 32.9 0.3 1 369 78 78 LYS N N 122.7 0.3 1 370 79 79 THR H H 7.76 0.02 1 371 79 79 THR C C 173.1 0.3 1 372 79 79 THR CA C 61.0 0.3 1 373 79 79 THR CB C 69.5 0.3 1 374 79 79 THR N N 114.4 0.3 1 375 80 80 TRP H H 7.55 0.02 1 376 80 80 TRP HE1 H 10.05 0.02 1 377 80 80 TRP N N 127.8 0.3 1 378 80 80 TRP NE1 N 128.9 0.3 1 stop_ save_