data_30559 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Tudor domain of PSHCP ; _BMRB_accession_number 30559 _BMRB_flat_file_name bmr30559.str _Entry_type original _Submission_date 2019-01-14 _Accession_date 2019-01-14 _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 Bauer Katherine M. . 2 Pelligrini M. . . 3 Ragusa Michael J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 331 "13C chemical shifts" 247 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-16 original BMRB . stop_ _Original_release_date 2019-01-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of a highly conserved picocyanobacterial hypothetical protein reveals a Tudor domain with a novel tRNA binding function ; _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 Bauer Katherine M. . 2 Dicovitsky R. . . 3 Pellegrini M. . . 4 Zhaxybayeva O. . . 5 Ragusa Michael J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 PSHCP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PSHCP _Molecular_mass 6471.392 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; SNAMELDLQPGDVVKVLESA ALGWVRARVIRVKSGGRVVV QSDQGREFTARGNQVRLIE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ASN 3 3 ALA 4 4 MET 5 5 GLU 6 6 LEU 7 7 ASP 8 8 LEU 9 9 GLN 10 10 PRO 11 11 GLY 12 12 ASP 13 13 VAL 14 14 VAL 15 15 LYS 16 16 VAL 17 17 LEU 18 18 GLU 19 19 SER 20 20 ALA 21 21 ALA 22 22 LEU 23 23 GLY 24 24 TRP 25 25 VAL 26 26 ARG 27 27 ALA 28 28 ARG 29 29 VAL 30 30 ILE 31 31 ARG 32 32 VAL 33 33 LYS 34 34 SER 35 35 GLY 36 36 GLY 37 37 ARG 38 38 VAL 39 39 VAL 40 40 VAL 41 41 GLN 42 42 SER 43 43 ASP 44 44 GLN 45 45 GLY 46 46 ARG 47 47 GLU 48 48 PHE 49 49 THR 50 50 ALA 51 51 ARG 52 52 GLY 53 53 ASN 54 54 GLN 55 55 VAL 56 56 ARG 57 57 LEU 58 58 ILE 59 59 GLU 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 _Strain _Gene_mnemonic $entity_1 'Prochlorococcus marinus (strain MIT 9303)' 59922 Bacteria . Prochlorococcus 'Prochlorococcus marinus' 'MIT 9303' P9303_06811 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.4 mM [U-15N] PSHCP, 20 mM sodium phosphate, 200 mM sodium chloride, 0.2 mM TCEP, 99% H2O, 1% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.6 mM [U-15N, -13C] PSHCP, 20 mM sodium phosphate, 200 mM sodium chloride, 0.2 mM TCEP, 99% H2O, 1% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.6 mM '[U-15N, -13C]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_2D_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_NOESY _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' 200 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D HN(CA)CO' 2D_NOESY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 2 2 ASN HA H 4.800 0.020 1 2 2 2 ASN HB2 H 2.819 0.020 2 3 2 2 ASN HB3 H 2.894 0.020 2 4 2 2 ASN C C 172.120 0.3 1 5 2 2 ASN CA C 53.225 0.3 1 6 2 2 ASN CB C 39.180 0.3 1 7 3 3 ALA H H 8.450 0.020 1 8 3 3 ALA HA H 4.301 0.020 1 9 3 3 ALA HB H 1.411 0.020 1 10 3 3 ALA C C 177.656 0.3 1 11 3 3 ALA CA C 52.958 0.3 1 12 3 3 ALA CB C 19.173 0.3 1 13 3 3 ALA N N 124.179 0.3 1 14 4 4 MET H H 8.329 0.020 1 15 4 4 MET HA H 4.450 0.020 1 16 4 4 MET HB2 H 2.051 0.020 2 17 4 4 MET HB3 H 2.135 0.020 2 18 4 4 MET HG2 H 2.561 0.020 2 19 4 4 MET HG3 H 2.636 0.020 2 20 4 4 MET HE H 2.125 0.020 1 21 4 4 MET C C 176.247 0.3 1 22 4 4 MET CA C 55.782 0.3 1 23 4 4 MET CB C 32.972 0.3 1 24 4 4 MET CG C 32.138 0.3 1 25 4 4 MET CE C 17.170 0.3 1 26 4 4 MET N N 118.577 0.3 1 27 5 5 GLU H H 8.352 0.020 1 28 5 5 GLU HA H 4.323 0.020 1 29 5 5 GLU HB2 H 1.938 0.020 2 30 5 5 GLU HB3 H 2.068 0.020 2 31 5 5 GLU HG2 H 2.275 0.020 1 32 5 5 GLU HG3 H 2.275 0.020 1 33 5 5 GLU CA C 56.454 0.3 1 34 5 5 GLU CB C 30.191 0.3 1 35 5 5 GLU CG C 36.246 0.3 1 36 5 5 GLU N N 121.490 0.3 1 37 6 6 LEU H H 8.166 0.020 1 38 6 6 LEU HA H 4.349 0.020 1 39 6 6 LEU HB2 H 1.418 0.020 2 40 6 6 LEU HB3 H 1.657 0.020 2 41 6 6 LEU HG H 0.891 0.020 1 42 6 6 LEU C C 176.524 0.3 1 43 6 6 LEU CA C 54.727 0.3 1 44 6 6 LEU CB C 43.192 0.3 1 45 6 6 LEU CG C 25.378 0.3 1 46 6 6 LEU CD1 C 23.332 0.3 1 47 6 6 LEU N N 121.800 0.3 1 48 7 7 ASP H H 8.534 0.020 1 49 7 7 ASP HA H 4.725 0.020 1 50 7 7 ASP HB2 H 2.497 0.020 2 51 7 7 ASP HB3 H 2.785 0.020 2 52 7 7 ASP C C 175.438 0.3 1 53 7 7 ASP CA C 53.513 0.3 1 54 7 7 ASP CB C 40.474 0.3 1 55 7 7 ASP N N 123.162 0.3 1 56 8 8 LEU H H 7.639 0.020 1 57 8 8 LEU HA H 4.512 0.020 1 58 8 8 LEU HB2 H 1.218 0.020 2 59 8 8 LEU HB3 H 1.575 0.020 2 60 8 8 LEU HG H 0.818 0.020 1 61 8 8 LEU HD1 H 0.834 0.020 1 62 8 8 LEU HD2 H 0.834 0.020 1 63 8 8 LEU C C 175.727 0.3 1 64 8 8 LEU CA C 54.229 0.3 1 65 8 8 LEU CB C 44.758 0.3 1 66 8 8 LEU CG C 26.787 0.3 1 67 8 8 LEU CD1 C 23.613 0.3 1 68 8 8 LEU N N 121.393 0.3 1 69 9 9 GLN H H 8.931 0.020 1 70 9 9 GLN HA H 4.742 0.020 1 71 9 9 GLN HB2 H 2.018 0.020 2 72 9 9 GLN HB3 H 1.795 0.020 2 73 9 9 GLN HG2 H 2.353 0.020 1 74 9 9 GLN HG3 H 2.353 0.020 1 75 9 9 GLN HE21 H 7.488 0.020 1 76 9 9 GLN HE22 H 6.707 0.020 1 77 9 9 GLN C C 173.140 0.3 1 78 9 9 GLN CA C 52.062 0.3 1 79 9 9 GLN CB C 30.129 0.3 1 80 9 9 GLN CG C 33.053 0.3 1 81 9 9 GLN N N 119.819 0.3 1 82 9 9 GLN NE2 N 113.444 0.3 1 83 10 10 PRO HA H 3.815 0.020 1 84 10 10 PRO HB2 H 1.879 0.020 2 85 10 10 PRO HB3 H 2.299 0.020 2 86 10 10 PRO HG2 H 1.881 0.020 2 87 10 10 PRO HG3 H 2.260 0.020 2 88 10 10 PRO HD2 H 3.638 0.020 2 89 10 10 PRO HD3 H 3.772 0.020 2 90 10 10 PRO C C 174.684 0.3 1 91 10 10 PRO CA C 63.846 0.3 1 92 10 10 PRO CB C 31.452 0.3 1 93 10 10 PRO CG C 28.614 0.3 1 94 10 10 PRO CD C 50.693 0.3 1 95 11 11 GLY H H 9.301 0.020 1 96 11 11 GLY HA2 H 3.524 0.020 2 97 11 11 GLY HA3 H 4.524 0.020 2 98 11 11 GLY C C 174.688 0.3 1 99 11 11 GLY CA C 44.788 0.3 1 100 11 11 GLY N N 114.187 0.3 1 101 12 12 ASP H H 8.101 0.020 1 102 12 12 ASP HA H 4.564 0.020 1 103 12 12 ASP HB2 H 2.434 0.020 2 104 12 12 ASP HB3 H 2.665 0.020 2 105 12 12 ASP C C 175.242 0.3 1 106 12 12 ASP CA C 55.961 0.3 1 107 12 12 ASP CB C 41.137 0.3 1 108 12 12 ASP N N 122.331 0.3 1 109 13 13 VAL H H 8.476 0.020 1 110 13 13 VAL HA H 4.698 0.020 1 111 13 13 VAL HB H 2.009 0.020 1 112 13 13 VAL HG1 H 1.024 0.020 1 113 13 13 VAL HG2 H 1.024 0.020 1 114 13 13 VAL C C 175.843 0.3 1 115 13 13 VAL CA C 62.651 0.3 1 116 13 13 VAL CB C 31.909 0.3 1 117 13 13 VAL CG1 C 21.452 0.3 1 118 13 13 VAL CG2 C 21.452 0.3 1 119 13 13 VAL N N 122.219 0.3 1 120 14 14 VAL H H 8.789 0.020 1 121 14 14 VAL HA H 4.990 0.020 1 122 14 14 VAL HB H 2.286 0.020 1 123 14 14 VAL HG1 H 0.691 0.020 2 124 14 14 VAL HG2 H 0.458 0.020 2 125 14 14 VAL C C 174.503 0.3 1 126 14 14 VAL CA C 58.709 0.3 1 127 14 14 VAL CB C 36.062 0.3 1 128 14 14 VAL CG1 C 22.728 0.3 1 129 14 14 VAL CG2 C 18.042 0.3 1 130 14 14 VAL N N 118.780 0.3 1 131 15 15 LYS H H 8.994 0.020 1 132 15 15 LYS HA H 5.531 0.020 1 133 15 15 LYS HB2 H 1.657 0.020 2 134 15 15 LYS HB3 H 1.802 0.020 2 135 15 15 LYS HG2 H 1.288 0.020 2 136 15 15 LYS HG3 H 1.433 0.020 2 137 15 15 LYS HD2 H 1.341 0.020 2 138 15 15 LYS HD3 H 1.439 0.020 2 139 15 15 LYS HE2 H 2.454 0.020 2 140 15 15 LYS HE3 H 2.651 0.020 2 141 15 15 LYS C C 175.843 0.3 1 142 15 15 LYS CA C 54.623 0.3 1 143 15 15 LYS CB C 35.656 0.3 1 144 15 15 LYS CG C 25.301 0.3 1 145 15 15 LYS CD C 29.697 0.3 1 146 15 15 LYS CE C 41.738 0.3 1 147 15 15 LYS N N 116.914 0.3 1 148 16 16 VAL H H 9.539 0.020 1 149 16 16 VAL HA H 5.559 0.020 1 150 16 16 VAL HB H 1.914 0.020 1 151 16 16 VAL HG1 H 0.852 0.020 2 152 16 16 VAL HG2 H 0.888 0.020 2 153 16 16 VAL C C 174.075 0.3 1 154 16 16 VAL CA C 58.859 0.3 1 155 16 16 VAL CB C 35.931 0.3 1 156 16 16 VAL CG1 C 22.307 0.3 1 157 16 16 VAL CG2 C 22.100 0.3 1 158 16 16 VAL N N 119.279 0.3 1 159 17 17 LEU H H 8.207 0.020 1 160 17 17 LEU HA H 3.859 0.020 1 161 17 17 LEU HB2 H -1.046 0.020 2 162 17 17 LEU HB3 H 1.051 0.020 2 163 17 17 LEU HG H 0.497 0.020 1 164 17 17 LEU HD1 H 0.385 0.020 2 165 17 17 LEU HD2 H -0.085 0.020 2 166 17 17 LEU C C 175.300 0.3 1 167 17 17 LEU CA C 52.883 0.3 1 168 17 17 LEU CB C 39.732 0.3 1 169 17 17 LEU CG C 26.756 0.3 1 170 17 17 LEU CD1 C 25.036 0.3 1 171 17 17 LEU CD2 C 22.409 0.3 1 172 17 17 LEU N N 130.993 0.3 1 173 18 18 GLU H H 8.580 0.020 1 174 18 18 GLU HA H 3.733 0.020 1 175 18 18 GLU HB2 H 1.742 0.020 1 176 18 18 GLU HB3 H 1.742 0.020 1 177 18 18 GLU HG2 H 1.585 0.020 2 178 18 18 GLU HG3 H 1.722 0.020 2 179 18 18 GLU C C 176.628 0.3 1 180 18 18 GLU CA C 59.143 0.3 1 181 18 18 GLU CB C 30.623 0.3 1 182 18 18 GLU CG C 35.827 0.3 1 183 18 18 GLU N N 129.572 0.3 1 184 19 19 SER H H 7.420 0.020 1 185 19 19 SER HA H 4.379 0.020 1 186 19 19 SER HB2 H 3.904 0.020 2 187 19 19 SER HB3 H 4.011 0.020 2 188 19 19 SER C C 173.948 0.3 1 189 19 19 SER CA C 56.562 0.3 1 190 19 19 SER CB C 65.073 0.3 1 191 19 19 SER N N 108.386 0.3 1 192 20 20 ALA HA H 3.990 0.020 1 193 20 20 ALA HB H 1.409 0.020 1 194 20 20 ALA C C 176.405 0.3 1 195 20 20 ALA CA C 54.850 0.3 1 196 20 20 ALA CB C 17.895 0.3 1 197 21 21 ALA H H 7.991 0.020 1 198 21 21 ALA HA H 4.127 0.020 1 199 21 21 ALA HB H 1.338 0.020 1 200 21 21 ALA C C 179.088 0.3 1 201 21 21 ALA CA C 53.903 0.3 1 202 21 21 ALA CB C 18.895 0.3 1 203 21 21 ALA N N 117.814 0.3 1 204 22 22 LEU H H 7.447 0.020 1 205 22 22 LEU HA H 4.234 0.020 1 206 22 22 LEU HB2 H 1.441 0.020 2 207 22 22 LEU HB3 H 1.656 0.020 2 208 22 22 LEU HG H 1.443 0.020 1 209 22 22 LEU HD1 H 0.760 0.020 2 210 22 22 LEU HD2 H 0.799 0.020 2 211 22 22 LEU C C 178.395 0.3 1 212 22 22 LEU CA C 55.521 0.3 1 213 22 22 LEU CB C 42.911 0.3 1 214 22 22 LEU CG C 27.391 0.3 1 215 22 22 LEU CD1 C 25.295 0.3 1 216 22 22 LEU CD2 C 22.899 0.3 1 217 22 22 LEU N N 117.356 0.3 1 218 23 23 GLY H H 7.843 0.020 1 219 23 23 GLY HA2 H 3.598 0.020 2 220 23 23 GLY HA3 H 4.120 0.020 2 221 23 23 GLY C C 172.239 0.3 1 222 23 23 GLY CA C 44.705 0.3 1 223 23 23 GLY N N 106.550 0.3 1 224 24 24 TRP H H 8.280 0.020 1 225 24 24 TRP HA H 4.744 0.020 1 226 24 24 TRP HB2 H 2.909 0.020 2 227 24 24 TRP HB3 H 3.133 0.020 2 228 24 24 TRP HD1 H 7.381 0.020 1 229 24 24 TRP HE1 H 10.324 0.020 1 230 24 24 TRP HE3 H 7.114 0.020 1 231 24 24 TRP HZ2 H 7.491 0.020 1 232 24 24 TRP HZ3 H 6.959 0.020 1 233 24 24 TRP HH2 H 7.049 0.020 1 234 24 24 TRP C C 177.760 0.3 1 235 24 24 TRP CA C 57.089 0.3 1 236 24 24 TRP CB C 29.879 0.3 1 237 24 24 TRP CD1 C 127.686 0.3 1 238 24 24 TRP CE3 C 119.675 0.3 1 239 24 24 TRP CZ2 C 115.141 0.3 1 240 24 24 TRP CZ3 C 123.127 0.3 1 241 24 24 TRP CH2 C 124.135 0.3 1 242 24 24 TRP N N 119.999 0.3 1 243 24 24 TRP NE1 N 130.222 0.3 1 244 25 25 VAL H H 9.397 0.020 1 245 25 25 VAL HA H 4.812 0.020 1 246 25 25 VAL HB H 2.404 0.020 1 247 25 25 VAL HG1 H 1.089 0.020 2 248 25 25 VAL HG2 H 1.110 0.020 2 249 25 25 VAL C C 175.103 0.3 1 250 25 25 VAL CA C 59.769 0.3 1 251 25 25 VAL CB C 35.568 0.3 1 252 25 25 VAL CG1 C 21.251 0.3 1 253 25 25 VAL CG2 C 19.644 0.3 1 254 25 25 VAL N N 121.028 0.3 1 255 26 26 ARG H H 8.716 0.020 1 256 26 26 ARG HA H 4.843 0.020 1 257 26 26 ARG HB2 H 1.770 0.020 2 258 26 26 ARG HB3 H 1.915 0.020 2 259 26 26 ARG HG2 H 1.671 0.020 1 260 26 26 ARG HG3 H 1.671 0.020 1 261 26 26 ARG HD2 H 3.268 0.020 1 262 26 26 ARG HD3 H 3.268 0.020 1 263 26 26 ARG C C 175.692 0.3 1 264 26 26 ARG CA C 56.859 0.3 1 265 26 26 ARG CB C 31.340 0.3 1 266 26 26 ARG CG C 28.449 0.3 1 267 26 26 ARG CD C 43.772 0.3 1 268 26 26 ARG N N 124.432 0.3 1 269 27 27 ALA H H 9.336 0.020 1 270 27 27 ALA HA H 4.889 0.020 1 271 27 27 ALA HB H 1.029 0.020 1 272 27 27 ALA C C 174.364 0.3 1 273 27 27 ALA CA C 51.110 0.3 1 274 27 27 ALA CB C 23.490 0.3 1 275 27 27 ALA N N 125.676 0.3 1 276 28 28 ARG H H 8.174 0.020 1 277 28 28 ARG HA H 5.339 0.020 1 278 28 28 ARG HB2 H 1.654 0.020 1 279 28 28 ARG HB3 H 1.654 0.020 1 280 28 28 ARG HG2 H 1.551 0.020 1 281 28 28 ARG HG3 H 1.551 0.020 1 282 28 28 ARG HD2 H 3.192 0.020 1 283 28 28 ARG HD3 H 3.192 0.020 1 284 28 28 ARG C C 176.559 0.3 1 285 28 28 ARG CA C 53.591 0.3 1 286 28 28 ARG CB C 33.511 0.3 1 287 28 28 ARG CG C 27.606 0.3 1 288 28 28 ARG CD C 43.448 0.3 1 289 28 28 ARG N N 117.583 0.3 1 290 29 29 VAL H H 9.098 0.020 1 291 29 29 VAL HA H 3.690 0.020 1 292 29 29 VAL HB H 2.244 0.020 1 293 29 29 VAL HG1 H 0.883 0.020 2 294 29 29 VAL HG2 H 0.478 0.020 2 295 29 29 VAL C C 176.328 0.3 1 296 29 29 VAL CA C 64.251 0.3 1 297 29 29 VAL CB C 32.013 0.3 1 298 29 29 VAL CG1 C 23.476 0.3 1 299 29 29 VAL CG2 C 21.054 0.3 1 300 29 29 VAL N N 122.981 0.3 1 301 30 30 ILE H H 9.636 0.020 1 302 30 30 ILE HA H 4.233 0.020 1 303 30 30 ILE HB H 1.666 0.020 1 304 30 30 ILE HG12 H 1.297 0.020 1 305 30 30 ILE HG13 H 1.297 0.020 1 306 30 30 ILE HG2 H 0.846 0.020 1 307 30 30 ILE HD1 H 0.660 0.020 1 308 30 30 ILE C C 175.808 0.3 1 309 30 30 ILE CA C 61.285 0.3 1 310 30 30 ILE CB C 37.679 0.3 1 311 30 30 ILE CG1 C 26.565 0.3 1 312 30 30 ILE CG2 C 16.939 0.3 1 313 30 30 ILE CD1 C 10.444 0.3 1 314 30 30 ILE N N 129.869 0.3 1 315 31 31 ARG H H 7.548 0.020 1 316 31 31 ARG HA H 4.535 0.020 1 317 31 31 ARG HB2 H 1.753 0.020 2 318 31 31 ARG HB3 H 1.892 0.020 2 319 31 31 ARG HG2 H 1.321 0.020 2 320 31 31 ARG HG3 H 1.407 0.020 2 321 31 31 ARG HD2 H 3.155 0.020 2 322 31 31 ARG HD3 H 3.237 0.020 2 323 31 31 ARG C C 173.036 0.3 1 324 31 31 ARG CA C 55.301 0.3 1 325 31 31 ARG CB C 32.870 0.3 1 326 31 31 ARG CG C 26.611 0.3 1 327 31 31 ARG CD C 43.141 0.3 1 328 31 31 ARG N N 113.511 0.3 1 329 32 32 VAL H H 8.963 0.020 1 330 32 32 VAL HA H 4.422 0.020 1 331 32 32 VAL HB H 2.047 0.020 1 332 32 32 VAL HG1 H 1.005 0.020 2 333 32 32 VAL HG2 H 0.812 0.020 2 334 32 32 VAL C C 175.854 0.3 1 335 32 32 VAL CA C 62.308 0.3 1 336 32 32 VAL CB C 32.864 0.3 1 337 32 32 VAL CG1 C 21.684 0.3 1 338 32 32 VAL CG2 C 20.982 0.3 1 339 32 32 VAL N N 122.426 0.3 1 340 33 33 LYS H H 8.701 0.020 1 341 33 33 LYS HA H 4.713 0.020 1 342 33 33 LYS HB2 H 1.547 0.020 2 343 33 33 LYS HB3 H 2.052 0.020 2 344 33 33 LYS HG2 H 1.356 0.020 1 345 33 33 LYS HG3 H 1.356 0.020 1 346 33 33 LYS HD2 H 1.514 0.020 2 347 33 33 LYS HD3 H 1.602 0.020 2 348 33 33 LYS HE2 H 2.872 0.020 1 349 33 33 LYS HE3 H 2.872 0.020 1 350 33 33 LYS C C 175.554 0.3 1 351 33 33 LYS CA C 54.694 0.3 1 352 33 33 LYS CB C 35.369 0.3 1 353 33 33 LYS CG C 25.263 0.3 1 354 33 33 LYS CD C 29.453 0.3 1 355 33 33 LYS CE C 41.518 0.3 1 356 33 33 LYS N N 125.895 0.3 1 357 34 34 SER H H 8.395 0.020 1 358 34 34 SER HA H 4.387 0.020 1 359 34 34 SER HB2 H 4.012 0.020 1 360 34 34 SER HB3 H 4.012 0.020 1 361 34 34 SER C C 175.773 0.3 1 362 34 34 SER CA C 59.131 0.3 1 363 34 34 SER CB C 63.760 0.3 1 364 34 34 SER N N 114.590 0.3 1 365 35 35 GLY H H 9.093 0.020 1 366 35 35 GLY HA2 H 3.906 0.020 2 367 35 35 GLY HA3 H 4.087 0.020 2 368 35 35 GLY C C 176.258 0.3 1 369 35 35 GLY CA C 46.227 0.3 1 370 35 35 GLY N N 110.043 0.3 1 371 36 36 GLY H H 8.685 0.020 1 372 36 36 GLY HA2 H 3.823 0.020 2 373 36 36 GLY HA3 H 4.097 0.020 2 374 36 36 GLY C C 174.145 0.3 1 375 36 36 GLY CA C 46.492 0.3 1 376 36 36 GLY N N 108.580 0.3 1 377 37 37 ARG H H 6.748 0.020 1 378 37 37 ARG HA H 4.784 0.020 1 379 37 37 ARG HB2 H 1.668 0.020 2 380 37 37 ARG HB3 H 1.461 0.020 2 381 37 37 ARG HG2 H 1.397 0.020 1 382 37 37 ARG HG3 H 1.397 0.020 1 383 37 37 ARG HD2 H 3.072 0.020 2 384 37 37 ARG HD3 H 3.271 0.020 2 385 37 37 ARG C C 174.942 0.3 1 386 37 37 ARG CA C 55.216 0.3 1 387 37 37 ARG CB C 32.859 0.3 1 388 37 37 ARG CG C 27.495 0.3 1 389 37 37 ARG CD C 43.634 0.3 1 390 37 37 ARG N N 117.454 0.3 1 391 38 38 VAL H H 8.977 0.020 1 392 38 38 VAL HA H 4.566 0.020 1 393 38 38 VAL HB H 1.895 0.020 1 394 38 38 VAL HG1 H 0.783 0.020 1 395 38 38 VAL HG2 H 0.783 0.020 1 396 38 38 VAL C C 173.914 0.3 1 397 38 38 VAL CA C 60.511 0.3 1 398 38 38 VAL CB C 34.726 0.3 1 399 38 38 VAL CG1 C 22.493 0.3 1 400 38 38 VAL CG2 C 21.183 0.3 1 401 38 38 VAL N N 119.294 0.3 1 402 39 39 VAL H H 9.040 0.020 1 403 39 39 VAL HA H 4.459 0.020 1 404 39 39 VAL HB H 1.894 0.020 1 405 39 39 VAL HG1 H 0.896 0.020 2 406 39 39 VAL HG2 H 0.817 0.020 2 407 39 39 VAL C C 176.027 0.3 1 408 39 39 VAL CA C 62.160 0.3 1 409 39 39 VAL CB C 31.910 0.3 1 410 39 39 VAL CG1 C 20.839 0.3 1 411 39 39 VAL CG2 C 20.836 0.3 1 412 39 39 VAL N N 126.897 0.3 1 413 40 40 VAL H H 8.982 0.020 1 414 40 40 VAL HA H 5.212 0.020 1 415 40 40 VAL HB H 1.560 0.020 1 416 40 40 VAL HG1 H 0.496 0.020 2 417 40 40 VAL HG2 H -0.150 0.020 2 418 40 40 VAL C C 173.440 0.3 1 419 40 40 VAL CA C 58.051 0.3 1 420 40 40 VAL CB C 34.967 0.3 1 421 40 40 VAL CG1 C 21.642 0.3 1 422 40 40 VAL CG2 C 17.614 0.3 1 423 40 40 VAL N N 121.218 0.3 1 424 41 41 GLN H H 8.631 0.020 1 425 41 41 GLN HA H 5.385 0.020 1 426 41 41 GLN HB2 H 1.804 0.020 2 427 41 41 GLN HB3 H 1.995 0.020 2 428 41 41 GLN HG2 H 2.103 0.020 2 429 41 41 GLN HG3 H 2.386 0.020 2 430 41 41 GLN HE21 H 7.709 0.020 1 431 41 41 GLN HE22 H 6.796 0.020 1 432 41 41 GLN C C 177.321 0.3 1 433 41 41 GLN CA C 53.629 0.3 1 434 41 41 GLN CB C 32.487 0.3 1 435 41 41 GLN CG C 34.048 0.3 1 436 41 41 GLN N N 117.352 0.3 1 437 41 41 GLN NE2 N 111.315 0.3 1 438 42 42 SER H H 9.595 0.020 1 439 42 42 SER HA H 4.949 0.020 1 440 42 42 SER HB2 H 4.669 0.020 2 441 42 42 SER HB3 H 4.120 0.020 2 442 42 42 SER C C 175.947 0.3 1 443 42 42 SER CA C 57.378 0.3 1 444 42 42 SER CB C 65.619 0.3 1 445 42 42 SER N N 124.189 0.3 1 446 43 43 ASP H H 9.058 0.020 1 447 43 43 ASP HA H 4.504 0.020 1 448 43 43 ASP HB2 H 2.797 0.020 1 449 43 43 ASP HB3 H 2.797 0.020 1 450 43 43 ASP C C 177.356 0.3 1 451 43 43 ASP CA C 56.940 0.3 1 452 43 43 ASP CB C 40.084 0.3 1 453 43 43 ASP N N 122.563 0.3 1 454 44 44 GLN H H 7.903 0.020 1 455 44 44 GLN HA H 4.422 0.020 1 456 44 44 GLN HB2 H 1.967 0.020 2 457 44 44 GLN HB3 H 2.368 0.020 2 458 44 44 GLN HG2 H 2.490 0.020 1 459 44 44 GLN HG3 H 2.490 0.020 1 460 44 44 GLN HE21 H 7.658 0.020 1 461 44 44 GLN HE22 H 6.906 0.020 1 462 44 44 GLN C C 176.536 0.3 1 463 44 44 GLN CA C 56.292 0.3 1 464 44 44 GLN CB C 28.672 0.3 1 465 44 44 GLN CG C 34.444 0.3 1 466 44 44 GLN N N 115.707 0.3 1 467 44 44 GLN NE2 N 112.601 0.3 1 468 45 45 GLY H H 8.124 0.020 1 469 45 45 GLY HA2 H 3.690 0.020 2 470 45 45 GLY HA3 H 4.299 0.020 2 471 45 45 GLY C C 174.029 0.3 1 472 45 45 GLY CA C 45.344 0.3 1 473 45 45 GLY N N 107.709 0.3 1 474 46 46 ARG H H 7.411 0.020 1 475 46 46 ARG HA H 4.478 0.020 1 476 46 46 ARG HB2 H 1.944 0.020 2 477 46 46 ARG HB3 H 1.730 0.020 2 478 46 46 ARG HG2 H 1.505 0.020 1 479 46 46 ARG HG3 H 1.505 0.020 1 480 46 46 ARG HD2 H 3.083 0.020 2 481 46 46 ARG HD3 H 3.249 0.020 2 482 46 46 ARG C C 175.011 0.3 1 483 46 46 ARG CA C 56.202 0.3 1 484 46 46 ARG CB C 31.728 0.3 1 485 46 46 ARG CG C 28.337 0.3 1 486 46 46 ARG CD C 43.310 0.3 1 487 46 46 ARG N N 120.850 0.3 1 488 47 47 GLU H H 8.825 0.020 1 489 47 47 GLU HA H 5.611 0.020 1 490 47 47 GLU HB2 H 1.963 0.020 1 491 47 47 GLU HB3 H 1.963 0.020 1 492 47 47 GLU HG2 H 1.962 0.020 2 493 47 47 GLU HG3 H 2.199 0.020 2 494 47 47 GLU C C 176.201 0.3 1 495 47 47 GLU CA C 54.872 0.3 1 496 47 47 GLU CB C 31.884 0.3 1 497 47 47 GLU CG C 37.440 0.3 1 498 47 47 GLU N N 127.176 0.3 1 499 48 48 PHE H H 8.857 0.020 1 500 48 48 PHE HA H 5.002 0.020 1 501 48 48 PHE HB2 H 3.195 0.020 2 502 48 48 PHE HB3 H 3.131 0.020 2 503 48 48 PHE HD1 H 6.919 0.020 1 504 48 48 PHE HD2 H 6.919 0.020 1 505 48 48 PHE HE1 H 6.944 0.020 1 506 48 48 PHE HE2 H 6.944 0.020 1 507 48 48 PHE HZ H 6.794 0.020 1 508 48 48 PHE C C 172.551 0.3 1 509 48 48 PHE CA C 56.248 0.3 1 510 48 48 PHE CB C 39.954 0.3 1 511 48 48 PHE CD1 C 132.931 0.3 1 512 48 48 PHE CD2 C 132.931 0.3 1 513 48 48 PHE CE1 C 130.312 0.3 1 514 48 48 PHE CE2 C 130.312 0.3 1 515 48 48 PHE CZ C 128.654 0.3 1 516 48 48 PHE N N 122.333 0.3 1 517 49 49 THR H H 8.603 0.020 1 518 49 49 THR HA H 4.961 0.020 1 519 49 49 THR HB H 4.024 0.020 1 520 49 49 THR HG2 H 1.062 0.020 1 521 49 49 THR C C 173.255 0.3 1 522 49 49 THR CA C 62.159 0.3 1 523 49 49 THR CB C 69.488 0.3 1 524 49 49 THR CG2 C 22.149 0.3 1 525 49 49 THR N N 115.567 0.3 1 526 50 50 ALA H H 9.329 0.020 1 527 50 50 ALA HA H 4.771 0.020 1 528 50 50 ALA HB H 1.180 0.020 1 529 50 50 ALA C C 176.154 0.3 1 530 50 50 ALA CA C 50.139 0.3 1 531 50 50 ALA CB C 22.368 0.3 1 532 50 50 ALA N N 130.832 0.3 1 533 51 51 ARG H H 8.460 0.020 1 534 51 51 ARG HA H 4.745 0.020 1 535 51 51 ARG HB2 H 2.029 0.020 2 536 51 51 ARG HB3 H 1.782 0.020 2 537 51 51 ARG HG2 H 1.657 0.020 1 538 51 51 ARG HG3 H 1.657 0.020 1 539 51 51 ARG HD2 H 3.249 0.020 1 540 51 51 ARG HD3 H 3.249 0.020 1 541 51 51 ARG C C 178.453 0.3 1 542 51 51 ARG CA C 55.301 0.3 1 543 51 51 ARG CB C 31.909 0.3 1 544 51 51 ARG CG C 27.643 0.3 1 545 51 51 ARG CD C 43.407 0.3 1 546 51 51 ARG N N 118.422 0.3 1 547 52 52 GLY H H 8.701 0.020 1 548 52 52 GLY HA2 H 3.712 0.020 2 549 52 52 GLY HA3 H 4.053 0.020 2 550 52 52 GLY C C 175.277 0.3 1 551 52 52 GLY CA C 48.020 0.3 1 552 52 52 GLY N N 109.027 0.3 1 553 53 53 ASN H H 8.307 0.020 1 554 53 53 ASN HA H 4.804 0.020 1 555 53 53 ASN HB2 H 2.913 0.020 2 556 53 53 ASN HB3 H 3.181 0.020 2 557 53 53 ASN HD21 H 7.616 0.020 1 558 53 53 ASN HD22 H 6.845 0.020 1 559 53 53 ASN C C 176.547 0.3 1 560 53 53 ASN CA C 54.033 0.3 1 561 53 53 ASN CB C 37.091 0.3 1 562 53 53 ASN N N 115.616 0.3 1 563 53 53 ASN ND2 N 111.085 0.3 1 564 54 54 GLN H H 8.203 0.020 1 565 54 54 GLN HA H 4.475 0.020 1 566 54 54 GLN HB2 H 2.341 0.020 2 567 54 54 GLN HB3 H 2.404 0.020 2 568 54 54 GLN HG2 H 2.424 0.020 1 569 54 54 GLN HG3 H 2.424 0.020 1 570 54 54 GLN HE21 H 7.549 0.020 1 571 54 54 GLN HE22 H 7.098 0.020 1 572 54 54 GLN C C 173.521 0.3 1 573 54 54 GLN CA C 55.636 0.3 1 574 54 54 GLN CB C 30.542 0.3 1 575 54 54 GLN CG C 34.946 0.3 1 576 54 54 GLN N N 118.019 0.3 1 577 54 54 GLN NE2 N 111.926 0.3 1 578 55 55 VAL H H 7.465 0.020 1 579 55 55 VAL HA H 5.119 0.020 1 580 55 55 VAL HB H 2.053 0.020 1 581 55 55 VAL HG1 H 0.816 0.020 1 582 55 55 VAL HG2 H 0.816 0.020 1 583 55 55 VAL C C 174.907 0.3 1 584 55 55 VAL CA C 61.085 0.3 1 585 55 55 VAL CB C 34.163 0.3 1 586 55 55 VAL CG1 C 22.081 0.3 1 587 55 55 VAL CG2 C 21.452 0.3 1 588 55 55 VAL N N 116.483 0.3 1 589 56 56 ARG H H 9.243 0.020 1 590 56 56 ARG HA H 4.720 0.020 1 591 56 56 ARG HB2 H 1.366 0.020 2 592 56 56 ARG HB3 H 1.713 0.020 2 593 56 56 ARG HG2 H 1.399 0.020 2 594 56 56 ARG HG3 H 1.520 0.020 2 595 56 56 ARG HD2 H 2.464 0.020 2 596 56 56 ARG HD3 H 2.775 0.020 2 597 56 56 ARG CA C 54.091 0.3 1 598 56 56 ARG CB C 34.183 0.3 1 599 56 56 ARG CG C 26.850 0.3 1 600 56 56 ARG CD C 43.262 0.3 1 601 56 56 ARG N N 124.294 0.3 1 602 57 57 LEU H H 8.514 0.020 1 603 57 57 LEU HA H 4.467 0.020 1 604 57 57 LEU HB2 H 1.591 0.020 1 605 57 57 LEU HB3 H 1.591 0.020 1 606 57 57 LEU HG H 1.662 0.020 1 607 57 57 LEU HD1 H 0.949 0.020 2 608 57 57 LEU HD2 H 0.892 0.020 2 609 57 57 LEU CA C 55.404 0.3 1 610 57 57 LEU CB C 42.268 0.3 1 611 57 57 LEU CG C 27.073 0.3 1 612 57 57 LEU CD1 C 25.016 0.3 1 613 57 57 LEU CD2 C 23.531 0.3 1 614 57 57 LEU N N 121.708 0.3 1 615 58 58 ILE H H 8.440 0.020 1 616 58 58 ILE HA H 4.025 0.020 1 617 58 58 ILE HB H 1.808 0.020 1 618 58 58 ILE HG12 H 1.062 0.020 2 619 58 58 ILE HG13 H 1.482 0.020 2 620 58 58 ILE HG2 H 0.885 0.020 1 621 58 58 ILE HD1 H 0.806 0.020 1 622 58 58 ILE C C 175.069 0.3 1 623 58 58 ILE CA C 61.791 0.3 1 624 58 58 ILE CB C 38.309 0.3 1 625 58 58 ILE CG1 C 28.052 0.3 1 626 58 58 ILE CG2 C 17.595 0.3 1 627 58 58 ILE CD1 C 13.385 0.3 1 628 58 58 ILE N N 121.780 0.3 1 629 59 59 GLU H H 7.885 0.020 1 630 59 59 GLU HA H 4.135 0.020 1 631 59 59 GLU HB2 H 1.868 0.020 2 632 59 59 GLU HB3 H 2.009 0.020 2 633 59 59 GLU HG2 H 2.145 0.020 1 634 59 59 GLU HG3 H 2.145 0.020 1 635 59 59 GLU C C 180.890 0.3 1 636 59 59 GLU CA C 57.935 0.3 1 637 59 59 GLU CB C 31.340 0.3 1 638 59 59 GLU CG C 36.745 0.3 1 639 59 59 GLU N N 129.752 0.3 1 stop_ save_