data_19901 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Thymosin alpha 1 ; _BMRB_accession_number 19901 _BMRB_flat_file_name bmr19901.str _Entry_type original _Submission_date 2014-04-09 _Accession_date 2014-04-09 _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 Nepravishta Ridvan . . 2 Mandaliti Walter . . 3 Eliseo Tommaso . . 4 'Sinibaldi Vallebona' Paola . . 5 Garaci Enrico . . 6 Paci Maurizio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 "13C chemical shifts" 81 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-02 original BMRB . stop_ _Original_release_date 2014-04-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Thymosin alpha 1 inserts N terminus into model membranes assuming a helical conformation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25642593 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nepravishta Ridvan . . 2 Mandaliti Walter . . 3 Eliseo Tommaso . . 4 'Sinibaldi Vallebona' Paola . . 5 Garaci Enrico . . 6 Paci Maurizio . . stop_ _Journal_abbreviation 'Expert Opin. Biol. Ther.' _Journal_volume 15 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first S71 _Page_last S81 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Thymosin alpha 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Thymosin_alpha_1_polypeptide $Thymosin_alpha_1_polypeptide 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_Thymosin_alpha_1_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Thymosin_alpha_1_polypeptide _Molecular_mass 3070.300 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; XSDAAVDTSSEITTKDLKEK KEVVEEAEN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 SER 3 2 ASP 4 3 ALA 5 4 ALA 6 5 VAL 7 6 ASP 8 7 THR 9 8 SER 10 9 SER 11 10 GLU 12 11 ILE 13 12 THR 14 13 THR 15 14 LYS 16 15 ASP 17 16 LEU 18 17 LYS 19 18 GLU 20 19 LYS 21 20 LYS 22 21 GLU 23 22 VAL 24 23 VAL 25 24 GLU 26 25 GLU 27 26 ALA 28 27 GLU 29 28 ASN 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 $Thymosin_alpha_1_polypeptide 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 $Thymosin_alpha_1_polypeptide 'chemical synthesis' . . . . . 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 $Thymosin_alpha_1_polypeptide 8 mM 'natural abundance' SDS 80 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 9.0.0-b110 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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 6.5 . 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 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' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C 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 Thymosin_alpha_1_polypeptide _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 2 SER H H 8.2670 0.0050 1 2 1 2 SER HA H 4.3400 0.0050 1 3 1 2 SER HB2 H 3.7680 0.0050 2 4 1 2 SER HB3 H 3.8020 0.0050 2 5 1 2 SER CA C 55.8270 0.0050 1 6 1 2 SER CB C 61.5870 0.0050 1 7 1 2 SER N N 121.4630 0.0050 1 8 2 3 ASP H H 8.4030 0.0050 1 9 2 3 ASP HA H 4.5470 0.0050 1 10 2 3 ASP HB2 H 2.6470 0.0050 2 11 2 3 ASP HB3 H 2.5940 0.0050 2 12 2 3 ASP CA C 51.4430 0.0050 1 13 2 3 ASP CB C 37.8260 0.0050 1 14 2 3 ASP N N 121.9190 0.0050 1 15 3 4 ALA H H 8.0370 0.0050 1 16 3 4 ALA HA H 4.2080 0.0050 1 17 3 4 ALA HB H 1.1790 0.0050 1 18 3 4 ALA CA C 49.8300 0.0050 1 19 3 4 ALA CB C 19.2170 0.0050 1 20 3 4 ALA N N 124.0210 0.0050 1 21 4 5 ALA H H 8.1540 0.0050 1 22 4 5 ALA HA H 4.2730 0.0050 1 23 4 5 ALA HB H 1.1370 0.0050 1 24 4 5 ALA CA C 53.6610 0.0050 1 25 4 5 ALA CB C 18.8510 0.0050 1 26 4 5 ALA N N 123.3300 0.0050 1 27 5 6 VAL H H 7.8790 0.0050 1 28 5 6 VAL HA H 3.8600 0.0050 1 29 5 6 VAL HB H 2.0850 0.0050 1 30 5 6 VAL HG1 H 0.9410 0.0050 2 31 5 6 VAL HG2 H 0.8770 0.0050 2 32 5 6 VAL CA C 61.0660 0.0050 1 33 5 6 VAL CB C 29.5550 0.0050 1 34 5 6 VAL CG1 C 18.9150 0.0050 2 35 5 6 VAL CG2 C 18.6170 0.0050 2 36 5 6 VAL N N 121.7140 0.0050 1 37 6 7 ASP H H 8.1190 0.0050 1 38 6 7 ASP HA H 4.5700 0.0050 1 39 6 7 ASP HB2 H 2.8330 0.0050 2 40 6 7 ASP HB3 H 2.7370 0.0050 2 41 6 7 ASP CA C 51.4450 0.0050 1 42 6 7 ASP CB C 36.7000 0.0050 1 43 6 7 ASP N N 119.3260 0.0050 1 44 7 8 THR H H 8.1050 0.0050 1 45 7 8 THR HA H 4.1940 0.0050 1 46 7 8 THR CA C 60.1040 0.0050 1 47 7 8 THR N N 114.7100 0.0050 1 48 8 9 SER H H 8.2140 0.0050 1 49 8 9 SER HA H 4.4140 0.0050 1 50 8 9 SER HB2 H 3.8550 0.0050 2 51 8 9 SER HB3 H 3.8550 0.0050 2 52 8 9 SER CA C 55.8840 0.0050 1 53 8 9 SER CB C 61.1590 0.0050 1 54 8 9 SER N N 117.4160 0.0050 1 55 9 10 SER H H 8.3360 0.0050 1 56 9 10 SER HA H 4.3750 0.0050 1 57 9 10 SER HB2 H 3.8450 0.0050 2 58 9 10 SER HB3 H 3.8450 0.0050 2 59 9 10 SER CA C 55.8430 0.0050 1 60 9 10 SER CB C 61.1590 0.0050 1 61 9 10 SER N N 118.0980 0.0050 1 62 10 11 GLU H H 8.2080 0.0050 1 63 10 11 GLU HA H 4.3040 0.0050 1 64 10 11 GLU HB2 H 2.0390 0.0050 2 65 10 11 GLU HB3 H 1.9270 0.0050 2 66 10 11 GLU HG2 H 2.3060 0.0050 2 67 10 11 GLU HG3 H 2.3060 0.0050 2 68 10 11 GLU CA C 53.6610 0.0050 1 69 10 11 GLU CB C 26.4550 0.0050 1 70 10 11 GLU CG C 31.6770 0.0050 1 71 10 11 GLU N N 122.2080 0.0050 1 72 11 12 ILE H H 8.0880 0.0050 1 73 11 12 ILE HA H 4.1350 0.0050 1 74 11 12 ILE HB H 1.8270 0.0050 1 75 11 12 ILE HG12 H 1.4730 0.0050 2 76 11 12 ILE HG13 H 1.4730 0.0050 2 77 11 12 ILE HG2 H 0.8530 0.0050 1 78 11 12 ILE HD1 H 0.8090 0.0050 1 79 11 12 ILE CA C 54.4630 0.0050 1 80 11 12 ILE CB C 35.8830 0.0050 1 81 11 12 ILE CG1 C 24.9710 0.0050 1 82 11 12 ILE CG2 C 14.9750 0.0050 1 83 11 12 ILE CD1 C 14.9830 0.0050 1 84 11 12 ILE N N 121.5830 0.0050 1 85 12 13 THR H H 8.0560 0.0050 1 86 12 13 THR HA H 4.4800 0.0050 1 87 12 13 THR HB H 4.2830 0.0050 1 88 12 13 THR CA C 58.8140 0.0050 1 89 12 13 THR CB C 66.7610 0.0050 1 90 12 13 THR N N 116.2470 0.0050 1 91 13 14 THR H H 8.1600 0.0050 1 92 13 14 THR HA H 4.2500 0.0050 1 93 13 14 THR CA C 59.3060 0.0050 1 94 13 14 THR N N 115.1830 0.0050 1 95 14 15 LYS H H 8.1600 0.0050 1 96 14 15 LYS HA H 4.1730 0.0050 1 97 14 15 LYS HB2 H 1.7470 0.0050 2 98 14 15 LYS HB3 H 1.7470 0.0050 2 99 14 15 LYS HD2 H 1.6120 0.0050 2 100 14 15 LYS HD3 H 1.6120 0.0050 2 101 14 15 LYS HE2 H 2.9200 0.0050 2 102 14 15 LYS HE3 H 2.9200 0.0050 2 103 14 15 LYS CA C 54.1010 0.0050 1 104 14 15 LYS CB C 29.9270 0.0050 1 105 14 15 LYS CD C 26.2460 0.0050 1 106 14 15 LYS CE C 39.4420 0.0050 1 107 14 15 LYS N N 120.2210 0.0050 1 108 15 16 ASP H H 8.3780 0.0050 1 109 15 16 ASP HA H 4.6570 0.0050 1 110 15 16 ASP HB2 H 2.7360 0.0050 2 111 15 16 ASP HB3 H 2.6190 0.0050 2 112 15 16 ASP CA C 51.1890 0.0050 1 113 15 16 ASP CB C 37.9200 0.0050 1 114 15 16 ASP N N 123.7530 0.0050 1 115 16 17 LEU H H 7.9530 0.0050 1 116 16 17 LEU HA H 4.0310 0.0050 1 117 16 17 LEU HB2 H 2.0040 0.0050 2 118 16 17 LEU HB3 H 2.0040 0.0050 2 119 16 17 LEU HD1 H 0.8570 0.0050 2 120 16 17 LEU HD2 H 0.8570 0.0050 2 121 16 17 LEU CA C 54.5350 0.0050 1 122 16 17 LEU CB C 30.2720 0.0050 1 123 16 17 LEU CD1 C 22.6920 0.0050 2 124 16 17 LEU CD2 C 22.6920 0.0050 2 125 16 17 LEU N N 118.7690 0.0050 1 126 17 18 LYS H H 8.0570 0.0050 1 127 17 18 LYS HA H 3.9570 0.0050 1 128 17 18 LYS HB2 H 1.7960 0.0050 2 129 17 18 LYS HB3 H 1.7960 0.0050 2 130 17 18 LYS HG2 H 1.3570 0.0050 2 131 17 18 LYS HG3 H 1.4620 0.0050 2 132 17 18 LYS HD2 H 1.6450 0.0050 2 133 17 18 LYS HD3 H 1.6450 0.0050 2 134 17 18 LYS HE2 H 2.9420 0.0050 2 135 17 18 LYS HE3 H 2.9420 0.0050 2 136 17 18 LYS CA C 56.0120 0.0050 1 137 17 18 LYS CB C 29.6380 0.0050 1 138 17 18 LYS CG C 22.1760 0.0050 1 139 17 18 LYS CD C 26.6280 0.0050 1 140 17 18 LYS CE C 39.4420 0.0050 1 141 17 18 LYS N N 121.0960 0.0050 1 142 18 19 GLU H H 7.8040 0.0050 1 143 18 19 GLU HA H 4.1370 0.0050 1 144 18 19 GLU HB2 H 2.0340 0.0050 2 145 18 19 GLU HB3 H 2.0340 0.0050 2 146 18 19 GLU HG2 H 2.3260 0.0050 2 147 18 19 GLU HG3 H 2.3260 0.0050 2 148 18 19 GLU CA C 54.2930 0.0050 1 149 18 19 GLU CB C 26.4550 0.0050 1 150 18 19 GLU CG C 31.6770 0.0050 1 151 18 19 GLU N N 118.5710 0.0050 1 152 19 20 LYS H H 7.9400 0.0050 1 153 19 20 LYS HA H 4.0970 0.0050 1 154 19 20 LYS HB2 H 1.8250 0.0050 2 155 19 20 LYS HB3 H 1.8250 0.0050 2 156 19 20 LYS HD2 H 1.6120 0.0050 2 157 19 20 LYS HD3 H 1.6120 0.0050 2 158 19 20 LYS HE2 H 2.9310 0.0050 2 159 19 20 LYS HE3 H 2.9310 0.0050 2 160 19 20 LYS CA C 54.9340 0.0050 1 161 19 20 LYS CB C 29.7100 0.0050 1 162 19 20 LYS CD C 26.6280 0.0050 1 163 19 20 LYS CE C 39.4420 0.0050 1 164 19 20 LYS N N 120.0470 0.0050 1 165 20 21 LYS H H 7.9690 0.0050 1 166 20 21 LYS HA H 4.0080 0.0050 1 167 20 21 LYS HB2 H 1.7130 0.0050 2 168 20 21 LYS HB3 H 1.7130 0.0050 2 169 20 21 LYS HG2 H 1.3720 0.0050 2 170 20 21 LYS HG3 H 1.3720 0.0050 2 171 20 21 LYS HD2 H 1.6300 0.0050 2 172 20 21 LYS HD3 H 1.6300 0.0050 2 173 20 21 LYS HE2 H 2.9130 0.0050 2 174 20 21 LYS HE3 H 2.9130 0.0050 2 175 20 21 LYS CA C 54.5800 0.0050 1 176 20 21 LYS CB C 28.9280 0.0050 1 177 20 21 LYS CG C 21.3660 0.0050 1 178 20 21 LYS CD C 26.6280 0.0050 1 179 20 21 LYS CE C 39.5050 0.0050 1 180 20 21 LYS N N 119.3610 0.0050 1 181 21 22 GLU H H 8.1800 0.0050 1 182 21 22 GLU HA H 4.1410 0.0050 1 183 21 22 GLU HB2 H 2.0340 0.0050 2 184 21 22 GLU HB3 H 2.0340 0.0050 2 185 21 22 GLU HG2 H 2.4120 0.0050 2 186 21 22 GLU HG3 H 2.3960 0.0050 2 187 21 22 GLU CA C 54.5800 0.0050 1 188 21 22 GLU CB C 26.4550 0.0050 1 189 21 22 GLU CG C 31.6770 0.0050 1 190 21 22 GLU N N 121.2060 0.0050 1 191 22 23 VAL H H 7.8810 0.0050 1 192 22 23 VAL HA H 3.8590 0.0050 1 193 22 23 VAL HB H 2.0840 0.0050 1 194 22 23 VAL HG1 H 0.9410 0.0050 2 195 22 23 VAL HG2 H 0.8770 0.0050 2 196 22 23 VAL CA C 61.4230 0.0050 1 197 22 23 VAL CB C 29.5470 0.0050 1 198 22 23 VAL CG1 C 18.9150 0.0050 2 199 22 23 VAL CG2 C 18.6170 0.0050 2 200 22 23 VAL N N 119.2600 0.0050 1 201 23 24 VAL H H 7.8810 0.0050 1 202 23 24 VAL HA H 3.8590 0.0050 1 203 23 24 VAL HB H 2.0840 0.0050 1 204 23 24 VAL HG1 H 0.9410 0.0050 2 205 23 24 VAL HG2 H 0.8770 0.0050 2 206 23 24 VAL CA C 61.4230 0.0050 1 207 23 24 VAL CB C 29.5470 0.0050 1 208 23 24 VAL CG1 C 18.9150 0.0050 2 209 23 24 VAL CG2 C 18.6170 0.0050 2 210 23 24 VAL N N 120.3820 0.0050 1 211 24 25 GLU H H 8.0290 0.0050 1 212 24 25 GLU HA H 4.2100 0.0050 1 213 24 25 GLU HB2 H 2.0340 0.0050 2 214 24 25 GLU HB3 H 2.0340 0.0050 2 215 24 25 GLU HG2 H 2.4120 0.0050 2 216 24 25 GLU HG3 H 2.3960 0.0050 2 217 24 25 GLU CA C 53.4530 0.0050 1 218 24 25 GLU CB C 26.4550 0.0050 1 219 24 25 GLU CG C 31.6770 0.0050 1 220 24 25 GLU N N 118.2080 0.0050 1 221 25 26 GLU H H 8.0290 0.0050 1 222 25 26 GLU HA H 4.2740 0.0050 1 223 25 26 GLU HB2 H 2.0850 0.0050 2 224 25 26 GLU HB3 H 1.9100 0.0050 2 225 25 26 GLU HG2 H 2.3660 0.0050 2 226 25 26 GLU HG3 H 2.3660 0.0050 2 227 25 26 GLU CA C 53.4070 0.0050 1 228 25 26 GLU CB C 26.4550 0.0050 1 229 25 26 GLU CG C 31.6770 0.0050 1 230 25 26 GLU N N 121.9790 0.0050 1 231 26 27 ALA H H 7.9980 0.0050 1 232 26 27 ALA HA H 4.2400 0.0050 1 233 26 27 ALA HB H 1.3070 0.0050 1 234 26 27 ALA CA C 49.8750 0.0050 1 235 26 27 ALA CB C 16.4910 0.0050 1 236 26 27 ALA N N 123.8230 0.0050 1 237 27 28 GLU H H 8.0180 0.0050 1 238 27 28 GLU HA H 4.2530 0.0050 1 239 27 28 GLU HB2 H 2.0850 0.0050 2 240 27 28 GLU HB3 H 1.9100 0.0050 2 241 27 28 GLU HG2 H 2.3670 0.0050 2 242 27 28 GLU CA C 53.3510 0.0050 1 243 27 28 GLU CB C 26.4550 0.0050 1 244 27 28 GLU CG C 31.6770 0.0050 1 245 27 28 GLU N N 118.6270 0.0050 1 246 28 29 ASN H H 7.8690 0.0050 1 247 28 29 ASN HA H 4.4390 0.0050 1 248 28 29 ASN HB2 H 2.7020 0.0050 2 249 28 29 ASN HB3 H 2.6170 0.0050 2 250 28 29 ASN HD21 H 7.4550 0.0050 2 251 28 29 ASN HD22 H 6.7760 0.0050 2 252 28 29 ASN CA C 51.8790 0.0050 1 253 28 29 ASN CB C 37.8560 0.0050 1 254 28 29 ASN N N 124.1490 0.0050 1 255 28 29 ASN ND2 N 112.8590 0.0050 1 stop_ save_