data_15233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N backbone chemical shift assignment of the G130V mutant of the C terminal domain of human frataxin ; _BMRB_accession_number 15233 _BMRB_flat_file_name bmr15233.str _Entry_type original _Submission_date 2007-05-04 _Accession_date 2007-05-04 _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 Pastore Chiara . . 2 Pastore Annalisa . . 3 Correia Ana R. . 4 Gomes Claudio M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-11 update BMRB 'completed entry citation' 2007-05-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15234 'D122Y mutant' 15235 hfraW155R 15236 CyaYG26KD27SD31K 15237 CyaYD31K 15244 CyaYE19KD22K stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dynamics, stability and iron-binding activity of frataxin clinical mutants.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18537827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Correia Ana R. . 2 Pastore Chiara . . 3 Adinolfi Salvatore . . 4 Pastore Annalisa . . 5 Gomes Claudio M. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 275 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3680 _Page_last 3690 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hfraG130V _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hfraG130V $hfraG130V 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_hfraG130V _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hfraG130V _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; GAMDETTYERLAEETLDSLA EFFEDLADKPYTFEDYDVSF GSVVLTVKLGGDLGTYVINK QTPNKQIWLSSPSSGPKRYD WTGKNWVYSHDGVSLHELLA AELTKALKTKLDLSSLAYSG KDA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ASP 5 GLU 6 THR 7 THR 8 TYR 9 GLU 10 ARG 11 LEU 12 ALA 13 GLU 14 GLU 15 THR 16 LEU 17 ASP 18 SER 19 LEU 20 ALA 21 GLU 22 PHE 23 PHE 24 GLU 25 ASP 26 LEU 27 ALA 28 ASP 29 LYS 30 PRO 31 TYR 32 THR 33 PHE 34 GLU 35 ASP 36 TYR 37 ASP 38 VAL 39 SER 40 PHE 41 GLY 42 SER 43 VAL 44 VAL 45 LEU 46 THR 47 VAL 48 LYS 49 LEU 50 GLY 51 GLY 52 ASP 53 LEU 54 GLY 55 THR 56 TYR 57 VAL 58 ILE 59 ASN 60 LYS 61 GLN 62 THR 63 PRO 64 ASN 65 LYS 66 GLN 67 ILE 68 TRP 69 LEU 70 SER 71 SER 72 PRO 73 SER 74 SER 75 GLY 76 PRO 77 LYS 78 ARG 79 TYR 80 ASP 81 TRP 82 THR 83 GLY 84 LYS 85 ASN 86 TRP 87 VAL 88 TYR 89 SER 90 HIS 91 ASP 92 GLY 93 VAL 94 SER 95 LEU 96 HIS 97 GLU 98 LEU 99 LEU 100 ALA 101 ALA 102 GLU 103 LEU 104 THR 105 LYS 106 ALA 107 LEU 108 LYS 109 THR 110 LYS 111 LEU 112 ASP 113 LEU 114 SER 115 SER 116 LEU 117 ALA 118 TYR 119 SER 120 GLY 121 LYS 122 ASP 123 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 15234 hfraD122Y 100.00 123 98.37 98.37 1.51e-79 BMRB 15235 hfraW155R 100.00 123 98.37 98.37 1.50e-79 BMRB 15736 Full-length_Human_frataxin 100.00 187 97.56 99.19 6.39e-80 BMRB 15906 Frataxin 98.37 121 99.17 99.17 2.03e-79 BMRB 16581 Frataxin 98.37 121 99.17 99.17 2.03e-79 BMRB 4342 Frataxin 98.37 122 99.17 99.17 2.76e-79 PDB 1EKG "Mature Human Frataxin" 100.00 127 97.56 99.19 7.84e-80 PDB 1LY7 "The Solution Structure Of The The C-Terminal Domain Of Frataxin, The Protein Responsible For Friedreich Ataxia" 97.56 121 99.17 99.17 2.08e-78 PDB 3S4M "Crystal Structure Of Wild-Type Human Frataxin" 100.00 129 97.56 99.19 1.56e-79 GB AAH23633 "Frataxin [Homo sapiens]" 100.00 210 97.56 99.19 1.09e-79 GB AAH48097 "Frataxin [Homo sapiens]" 100.00 210 97.56 99.19 1.09e-79 GB ADQ32463 "frataxin [synthetic construct]" 100.00 210 97.56 99.19 1.09e-79 GB AIC54401 "FXN, partial [synthetic construct]" 100.00 210 97.56 99.19 1.09e-79 GB AIC62492 "FXN, partial [synthetic construct]" 100.00 210 97.56 99.19 1.09e-79 REF NP_000135 "frataxin, mitochondrial isoform 1 preproprotein [Homo sapiens]" 100.00 210 97.56 99.19 1.09e-79 REF XP_001137864 "PREDICTED: frataxin, mitochondrial [Pan troglodytes]" 94.31 238 98.28 98.28 5.87e-74 REF XP_003824802 "PREDICTED: frataxin, mitochondrial isoform X1 [Pan paniscus]" 100.00 210 97.56 99.19 1.11e-79 REF XP_004048150 "PREDICTED: frataxin, mitochondrial isoform 1 [Gorilla gorilla gorilla]" 100.00 210 97.56 99.19 1.23e-79 REF XP_010344443 "PREDICTED: frataxin, mitochondrial [Saimiri boliviensis boliviensis]" 100.00 173 97.56 99.19 5.03e-80 SP Q16595 "RecName: Full=Frataxin, mitochondrial; AltName: Full=Friedreich ataxia protein; Short=Fxn; Contains: RecName: Full=Frataxin int" 100.00 210 97.56 99.19 1.09e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hfraG130V . 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 $hfraG130V 'recombinant technology' . Escherichia coli . pET 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 $hfraG130V 0.5 mM '[U-98% 15N]' NaP 20 mM . NaCl 50 mM . DTT 2 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '0.52mM sample in 20 mM NaP, 50 mM NaCl, 2 mM DTT, pH 7' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH 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 H 1 protons ppm 4.773 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 . 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 1H-15N NOESY' 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 hfraG130V _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 92 5 GLU H H 8.808 0.004 1 2 92 5 GLU N N 121.159 0.06 1 3 93 6 THR H H 8.242 0.004 1 4 93 6 THR N N 114.727 0.06 1 5 94 7 THR H H 8.200 0.004 1 6 94 7 THR N N 119.804 0.06 1 7 95 8 TYR H H 8.158 0.004 1 8 95 8 TYR N N 120.799 0.06 1 9 96 9 GLU H H 8.500 0.004 1 10 96 9 GLU N N 118.123 0.06 1 11 97 10 ARG H H 7.427 0.004 1 12 97 10 ARG N N 118.346 0.06 1 13 98 11 LEU H H 7.989 0.004 1 14 98 11 LEU N N 119.530 0.06 1 15 99 12 ALA H H 9.155 0.004 1 16 99 12 ALA N N 124.097 0.06 1 17 100 13 GLU H H 8.024 0.004 1 18 100 13 GLU N N 118.501 0.06 1 19 101 14 GLU H H 8.480 0.004 1 20 101 14 GLU N N 117.962 0.06 1 21 102 15 THR H H 8.211 0.004 1 22 102 15 THR N N 115.688 0.06 1 23 103 16 LEU H H 8.499 0.004 1 24 103 16 LEU N N 123.663 0.06 1 25 104 17 ASP H H 9.072 0.004 1 26 104 17 ASP N N 120.696 0.06 1 27 105 18 SER H H 7.276 0.004 1 28 105 18 SER N N 112.498 0.06 1 29 106 19 LEU H H 7.589 0.004 1 30 106 19 LEU N N 119.290 0.06 1 31 107 20 ALA H H 8.882 0.004 1 32 107 20 ALA N N 122.308 0.06 1 33 108 21 GLU H H 7.722 0.004 1 34 108 21 GLU N N 117.489 0.06 1 35 109 22 PHE H H 7.669 0.004 1 36 109 22 PHE N N 121.022 0.06 1 37 110 23 PHE H H 8.791 0.004 1 38 110 23 PHE N N 116.888 0.06 1 39 111 24 GLU H H 9.220 0.004 1 40 111 24 GLU N N 124.504 0.06 1 41 112 25 ASP H H 7.775 0.004 1 42 112 25 ASP N N 120.250 0.06 1 43 113 26 LEU H H 7.251 0.004 1 44 113 26 LEU N N 115.894 0.06 1 45 114 27 ALA H H 7.248 0.004 1 46 114 27 ALA N N 120.353 0.06 1 47 115 28 ASP H H 7.585 0.004 1 48 115 28 ASP N N 113.938 0.06 1 49 116 29 LYS H H 7.044 0.004 1 50 116 29 LYS N N 118.586 0.06 1 51 118 31 TYR H H 5.901 0.004 1 52 118 31 TYR N N 110.045 0.06 1 53 119 32 THR H H 6.896 0.004 1 54 119 32 THR N N 112.806 0.06 1 55 120 33 PHE H H 8.995 0.004 1 56 120 33 PHE N N 124.092 0.06 1 57 122 35 ASP H H 9.212 0.004 1 58 122 35 ASP N N 114.007 0.06 1 59 123 36 TYR H H 7.346 0.004 1 60 123 36 TYR N N 122.480 0.06 1 61 124 37 ASP H H 8.805 0.004 1 62 124 37 ASP N N 128.620 0.06 1 63 125 38 VAL H H 8.281 0.004 1 64 125 38 VAL N N 124.727 0.06 1 65 126 39 SER H H 8.861 0.004 1 66 126 39 SER N N 121.656 0.06 1 67 127 40 PHE H H 9.200 0.004 1 68 127 40 PHE N N 127.780 0.06 1 69 129 42 SER H H 8.147 0.004 1 70 129 42 SER N N 115.859 0.06 1 71 130 43 VAL H H 8.154 0.004 1 72 130 43 VAL N N 114.865 0.06 1 73 131 44 VAL H H 7.819 0.004 1 74 131 44 VAL N N 111.743 0.06 1 75 132 45 LEU H H 9.406 0.004 1 76 132 45 LEU N N 131.844 0.06 1 77 133 46 THR H H 9.138 0.004 1 78 133 46 THR N N 123.903 0.06 1 79 134 47 VAL H H 9.142 0.004 1 80 134 47 VAL N N 127.625 0.06 1 81 135 48 LYS H H 8.921 0.004 1 82 135 48 LYS N N 130.421 0.06 1 83 136 49 LEU H H 8.520 0.004 1 84 136 49 LEU N N 123.715 0.06 1 85 137 50 GLY H H 7.553 0.004 1 86 137 50 GLY N N 102.910 0.06 1 87 138 51 GLY H H 9.198 0.004 1 88 138 51 GLY N N 107.438 0.06 1 89 139 52 ASP H H 8.699 0.004 1 90 139 52 ASP N N 123.646 0.06 1 91 140 53 LEU H H 8.365 0.004 1 92 140 53 LEU N N 120.061 0.06 1 93 142 55 THR H H 7.954 0.004 1 94 142 55 THR N N 114.436 0.06 1 95 143 56 TYR H H 9.339 0.004 1 96 143 56 TYR N N 125.070 0.06 1 97 144 57 VAL H H 7.940 0.004 1 98 144 57 VAL N N 119.341 0.06 1 99 145 58 ILE H H 9.589 0.004 1 100 145 58 ILE N N 130.095 0.06 1 101 146 59 ASN H H 9.582 0.004 1 102 146 59 ASN N N 121.948 0.06 1 103 147 60 LYS H H 8.471 0.004 1 104 147 60 LYS N N 121.125 0.06 1 105 148 61 GLN H H 7.806 0.004 1 106 148 61 GLN N N 128.826 0.06 1 107 149 62 THR H H 8.567 0.004 1 108 149 62 THR N N 123.173 0.06 1 109 151 64 ASN H H 7.089 0.004 1 110 151 64 ASN N N 110.817 0.06 1 111 152 65 LYS H H 7.947 0.004 1 112 152 65 LYS N N 117.557 0.06 1 113 153 66 GLN H H 7.198 0.004 1 114 153 66 GLN N N 111.829 0.06 1 115 155 68 TRP H H 9.487 0.004 1 116 155 68 TRP HE1 H 10.474 0.004 1 117 155 68 TRP N N 130.798 0.06 1. 118 155 68 TRP NE1 N 127.145 0.06 1 119 157 70 SER H H 9.258 0.004 1 120 157 70 SER N N 120.850 0.06 1 121 158 71 SER H H 7.582 0.004 1 122 158 71 SER N N 120.765 0.06 1 123 160 73 SER H H 7.856 0.004 1 124 160 73 SER N N 112.806 0.06 1 125 161 74 SER H H 8.260 0.004 1 126 161 74 SER N N 114.161 0.06 1 127 162 75 GLY H H 7.947 0.004 1 128 162 75 GLY N N 112.806 0.06 1 129 164 77 LYS H H 9.093 0.004 1 130 164 77 LYS N N 121.897 0.06 1 131 165 78 ARG H H 6.334 0.004 1 132 165 78 ARG N N 119.324 0.06 1 133 166 79 TYR H H 9.624 0.004 1 134 166 79 TYR N N 121.605 0.06 1 135 167 80 ASP H H 8.910 0.004 1 136 167 80 ASP N N 121.429 0.06 1 137 168 81 TRP H H 9.293 0.004 1 138 168 81 TRP HE1 H 10.060 0.004 1 139 168 81 TRP N N 122.531 0.06 1 140 168 81 TRP NE1 N 128.020 0.06 1 141 170 83 GLY H H 8.393 0.004 1 142 170 83 GLY N N 116.871 0.06 1 143 171 84 LYS H H 6.741 0.004 1 144 171 84 LYS N N 115.208 0.06 1 145 172 85 ASN H H 6.629 0.004 1 146 172 85 ASN N N 115.791 0.06 1 147 173 86 TRP H H 9.051 0.004 1 148 173 86 TRP HE1 H 9.923 0.004 1 149 173 86 TRP N N 119.804 0.06 1 150 173 86 TRP NE1 N 129.820 0.06 1 151 174 87 VAL H H 9.605 0.004 1 152 174 87 VAL N N 121.791 0.06 1 153 175 88 TYR H H 7.958 0.004 1 154 175 88 TYR N N 130.918 0.06 1 155 176 89 SER H H 9.462 0.004 1 156 176 89 SER N N 126.922 0.06 1 157 177 90 HIS H H 5.958 0.004 1 158 177 90 HIS N N 116.563 0.06 1 159 178 91 ASP H H 6.763 0.004 1 160 178 91 ASP N N 112.858 0.06 1 161 179 92 GLY H H 8.678 0.004 1 162 179 92 GLY N N 109.839 0.06 1 163 180 93 VAL H H 8.706 0.004 1 164 180 93 VAL N N 124.572 0.06 1 165 181 94 SER H H 9.251 0.004 1 166 181 94 SER N N 127.728 0.06 1 167 182 95 LEU H H 8.334 0.004 1 168 182 95 LEU N N 123.663 0.06 1 169 183 96 HIS H H 7.638 0.004 1 170 183 96 HIS N N 115.190 0.06 1 171 184 97 GLU H H 8.260 0.004 1 172 184 97 GLU N N 122.634 0.06 1 173 185 98 LEU H H 8.545 0.004 1 174 185 98 LEU N N 124.075 0.06 1 175 186 99 LEU H H 8.151 0.004 1 176 186 99 LEU N N 117.283 0.06 1 177 188 101 ALA H H 8.001 0.004 1 178 188 101 ALA N N 121.926 0.06 1 179 189 102 GLU H H 8.935 0.004 1 180 189 102 GLU N N 117.026 0.06 1 181 190 103 LEU H H 9.297 0.004 1 182 190 103 LEU N N 120.439 0.06 1 183 191 104 THR H H 8.277 0.004 1 184 191 104 THR N N 120.096 0.06 1 185 192 105 LYS H H 7.103 0.004 1 186 192 105 LYS N N 119.581 0.06 1 187 194 107 LEU H H 8.689 0.004 1 188 194 107 LEU N N 112.292 0.06 1 189 195 108 LYS H H 7.497 0.004 1 190 195 108 LYS N N 115.516 0.06 1 191 196 109 THR H H 7.385 0.004 1 192 196 109 THR N N 113.698 0.06 1 193 197 110 LYS H H 7.961 0.004 1 194 197 110 LYS N N 123.732 0.06 1 195 198 111 LEU H H 8.116 0.004 1 196 198 111 LEU N N 130.592 0.06 1 197 199 112 ASP H H 8.323 0.004 1 198 199 112 ASP N N 119.290 0.06 1 199 200 113 LEU H H 8.147 0.004 1 200 200 113 LEU N N 128.757 0.06 1 201 201 114 SER H H 8.365 0.004 1 202 201 114 SER N N 114.522 0.06 1 203 202 115 SER H H 8.285 0.004 1 204 202 115 SER N N 115.791 0.06 1 205 203 116 LEU H H 7.044 0.004 1 206 203 116 LEU N N 121.948 0.06 1 207 204 117 ALA H H 7.975 0.004 1 208 204 117 ALA N N 122.102 0.06 1 209 205 118 TYR H H 8.460 0.004 1 210 205 118 TYR N N 113.595 0.06 1 211 206 119 SER H H 7.511 0.004 1 212 206 119 SER N N 110.937 0.06 1 213 207 120 GLY H H 8.893 0.004 1 214 207 120 GLY N N 111.880 0.06 1 215 209 122 ASP H H 8.573 0.004 1 216 209 122 ASP N N 122.891 0.06 1 217 210 123 ALA H H 7.757 0.004 1 218 210 123 ALA N N 129.272 0.06 1 stop_ save_