data_27917 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of COG4197, a monomeric Cro family member related to HigA ; _BMRB_accession_number 27917 _BMRB_flat_file_name bmr27917.str _Entry_type original _Submission_date 2019-05-17 _Accession_date 2019-05-17 _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 Volkov Oleksandr . . 2 'Prolic Kalinsek' Marusa . . 3 'De Bruyn' Pieter . . 4 Loris Remy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 551 "13C chemical shifts" 428 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-03 original BMRB . stop_ _Original_release_date 2019-05-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N backbone and side chain chemical shift assignment of YdaS, a monomeric member of the HigA family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31625047 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prolic-Kalinsek Marusa . . 2 'De Bruyn' Pieter . . 3 Jurenas Dukas . . 4 'Van Melderen' Laurence . . 5 Loris Remy . . 6 Volkov Alexander N. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25 _Page_last 30 _Year 2020 _Details . loop_ _Keyword 'Cro repressor' HigA YdaS-like toxin-antitoxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IdaS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IdaS $IdaS 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_IdaS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IdaS _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MTLKEFIKSLRVGDAKKFAA RLGVSPSYLSQMASGRTAIS PTRALMIESATEGQVSRAEL RPHDWELIWPEYASGIRLGQ THVVHAEGDCSACLSDGVDS GSSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 LYS 5 GLU 6 PHE 7 ILE 8 LYS 9 SER 10 LEU 11 ARG 12 VAL 13 GLY 14 ASP 15 ALA 16 LYS 17 LYS 18 PHE 19 ALA 20 ALA 21 ARG 22 LEU 23 GLY 24 VAL 25 SER 26 PRO 27 SER 28 TYR 29 LEU 30 SER 31 GLN 32 MET 33 ALA 34 SER 35 GLY 36 ARG 37 THR 38 ALA 39 ILE 40 SER 41 PRO 42 THR 43 ARG 44 ALA 45 LEU 46 MET 47 ILE 48 GLU 49 SER 50 ALA 51 THR 52 GLU 53 GLY 54 GLN 55 VAL 56 SER 57 ARG 58 ALA 59 GLU 60 LEU 61 ARG 62 PRO 63 HIS 64 ASP 65 TRP 66 GLU 67 LEU 68 ILE 69 TRP 70 PRO 71 GLU 72 TYR 73 ALA 74 SER 75 GLY 76 ILE 77 ARG 78 LEU 79 GLY 80 GLN 81 THR 82 HIS 83 VAL 84 VAL 85 HIS 86 ALA 87 GLU 88 GLY 89 ASP 90 CYS 91 SER 92 ALA 93 CYS 94 LEU 95 SER 96 ASP 97 GLY 98 VAL 99 ASP 100 SER 101 GLY 102 SER 103 SER 104 HIS 105 HIS 106 HIS 107 HIS 108 HIS 109 HIS 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 $IdaS 'E. coli' 562 Bacteria . Escherichia coli O157:H7 cog4197 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 $IdaS 'recombinant technology' . Escherichia coli BL21[DE3] pET28b 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 $IdaS 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' '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 . 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(C)CH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _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' 165 . mM pH 6.0 . 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' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D H(C)CH TOCSY' '3D (H)CCH TOCSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' 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 IdaS _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 HA H 4.166 0.04 1 2 1 1 MET HB2 H 2.177 0.04 2 3 1 1 MET HB3 H 2.224 0.04 2 4 1 1 MET HG2 H 2.530 0.04 2 5 1 1 MET HG3 H 2.567 0.04 2 6 1 1 MET HE H 2.064 0.04 1 7 1 1 MET C C 171.501 0.4 1 8 1 1 MET CA C 54.771 0.4 1 9 1 1 MET CB C 34.398 0.4 1 10 1 1 MET CG C 29.769 0.4 1 11 1 1 MET CE C 16.706 0.4 1 12 2 2 THR H H 8.447 0.04 1 13 2 2 THR HA H 4.136 0.04 1 14 2 2 THR HB H 4.684 0.04 1 15 2 2 THR HG2 H 1.346 0.04 1 16 2 2 THR C C 175.537 0.4 1 17 2 2 THR CA C 61.186 0.4 1 18 2 2 THR CB C 70.783 0.4 1 19 2 2 THR CG2 C 22.123 0.4 1 20 2 2 THR N N 108.777 0.2 1 21 3 3 LEU H H 8.965 0.04 1 22 3 3 LEU HA H 4.072 0.04 1 23 3 3 LEU HB2 H 1.414 0.04 2 24 3 3 LEU HB3 H 1.902 0.04 2 25 3 3 LEU HG H 1.655 0.04 1 26 3 3 LEU HD1 H 0.785 0.04 2 27 3 3 LEU HD2 H 1.034 0.04 2 28 3 3 LEU C C 178.144 0.4 1 29 3 3 LEU CA C 58.060 0.4 1 30 3 3 LEU CB C 41.538 0.4 1 31 3 3 LEU CG C 26.807 0.4 1 32 3 3 LEU CD1 C 25.745 0.4 2 33 3 3 LEU CD2 C 23.190 0.4 2 34 3 3 LEU N N 121.507 0.2 1 35 4 4 LYS H H 8.674 0.04 1 36 4 4 LYS HA H 3.776 0.04 1 37 4 4 LYS HB2 H 1.706 0.04 2 38 4 4 LYS HB3 H 1.917 0.04 2 39 4 4 LYS HG2 H 1.318 0.04 1 40 4 4 LYS HG3 H 1.318 0.04 1 41 4 4 LYS HD2 H 1.611 0.04 1 42 4 4 LYS HD3 H 1.611 0.04 1 43 4 4 LYS HE2 H 2.916 0.04 1 44 4 4 LYS HE3 H 2.916 0.04 1 45 4 4 LYS C C 178.462 0.4 1 46 4 4 LYS CA C 60.095 0.4 1 47 4 4 LYS CB C 32.279 0.4 1 48 4 4 LYS CG C 24.621 0.4 1 49 4 4 LYS CD C 29.525 0.4 1 50 4 4 LYS CE C 41.881 0.4 1 51 4 4 LYS N N 117.686 0.2 1 52 5 5 GLU H H 7.581 0.04 1 53 5 5 GLU HA H 3.757 0.04 1 54 5 5 GLU HB2 H 1.941 0.04 2 55 5 5 GLU HB3 H 2.112 0.04 2 56 5 5 GLU HG2 H 2.212 0.04 2 57 5 5 GLU HG3 H 2.251 0.04 2 58 5 5 GLU C C 178.814 0.4 1 59 5 5 GLU CA C 59.015 0.4 1 60 5 5 GLU CB C 29.703 0.4 1 61 5 5 GLU CG C 37.055 0.4 1 62 5 5 GLU N N 118.983 0.2 1 63 6 6 PHE H H 8.443 0.04 1 64 6 6 PHE HA H 3.985 0.04 1 65 6 6 PHE HB2 H 2.806 0.04 2 66 6 6 PHE HB3 H 2.900 0.04 2 67 6 6 PHE HD1 H 6.699 0.04 3 68 6 6 PHE HD2 H 6.699 0.04 3 69 6 6 PHE HE1 H 6.300 0.04 3 70 6 6 PHE HE2 H 6.300 0.04 3 71 6 6 PHE HZ H 6.909 0.04 1 72 6 6 PHE C C 178.785 0.4 1 73 6 6 PHE CA C 62.124 0.4 1 74 6 6 PHE CB C 39.769 0.4 1 75 6 6 PHE CD1 C 130.786 0.4 3 76 6 6 PHE CD2 C 130.786 0.4 3 77 6 6 PHE CE1 C 131.622 0.4 3 78 6 6 PHE CE2 C 131.622 0.4 3 79 6 6 PHE CZ C 129.896 0.4 1 80 6 6 PHE N N 121.237 0.2 1 81 7 7 ILE H H 8.546 0.04 1 82 7 7 ILE HA H 3.316 0.04 1 83 7 7 ILE HB H 1.811 0.04 1 84 7 7 ILE HG12 H 1.170 0.04 2 85 7 7 ILE HG13 H 1.747 0.04 2 86 7 7 ILE HG2 H 0.845 0.04 1 87 7 7 ILE HD1 H 0.792 0.04 1 88 7 7 ILE C C 178.554 0.4 1 89 7 7 ILE CA C 64.800 0.4 1 90 7 7 ILE CB C 37.593 0.4 1 91 7 7 ILE CG1 C 29.136 0.4 1 92 7 7 ILE CG2 C 17.505 0.4 1 93 7 7 ILE CD1 C 14.144 0.4 1 94 7 7 ILE N N 118.809 0.2 1 95 8 8 LYS H H 7.659 0.04 1 96 8 8 LYS HA H 3.955 0.04 1 97 8 8 LYS HB2 H 1.783 0.04 1 98 8 8 LYS HB3 H 1.783 0.04 1 99 8 8 LYS HG2 H 1.399 0.04 2 100 8 8 LYS HG3 H 1.461 0.04 2 101 8 8 LYS HD2 H 1.537 0.04 2 102 8 8 LYS HD3 H 1.590 0.04 2 103 8 8 LYS HE2 H 2.864 0.04 1 104 8 8 LYS HE3 H 2.864 0.04 1 105 8 8 LYS C C 176.890 0.4 1 106 8 8 LYS CA C 58.381 0.4 1 107 8 8 LYS CB C 32.121 0.4 1 108 8 8 LYS CG C 24.898 0.4 1 109 8 8 LYS CD C 29.171 0.4 1 110 8 8 LYS CE C 41.943 0.4 1 111 8 8 LYS N N 119.641 0.2 1 112 9 9 SER H H 7.264 0.04 1 113 9 9 SER HA H 4.181 0.04 1 114 9 9 SER HB2 H 3.705 0.04 2 115 9 9 SER HB3 H 3.804 0.04 2 116 9 9 SER C C 173.760 0.4 1 117 9 9 SER CA C 59.292 0.4 1 118 9 9 SER CB C 63.838 0.4 1 119 9 9 SER N N 113.268 0.2 1 120 10 10 LEU H H 7.014 0.04 1 121 10 10 LEU HA H 4.232 0.04 1 122 10 10 LEU HB2 H 1.197 0.04 2 123 10 10 LEU HB3 H 1.655 0.04 2 124 10 10 LEU HG H 1.357 0.04 1 125 10 10 LEU HD1 H 0.265 0.04 2 126 10 10 LEU HD2 H 0.358 0.04 2 127 10 10 LEU C C 178.100 0.4 1 128 10 10 LEU CA C 54.004 0.4 1 129 10 10 LEU CB C 42.684 0.4 1 130 10 10 LEU CG C 25.346 0.4 1 131 10 10 LEU CD1 C 21.497 0.4 2 132 10 10 LEU CD2 C 25.335 0.4 2 133 10 10 LEU N N 122.165 0.2 1 134 11 11 ARG H H 8.778 0.04 1 135 11 11 ARG HA H 4.260 0.04 1 136 11 11 ARG HB2 H 1.726 0.04 2 137 11 11 ARG HB3 H 1.946 0.04 2 138 11 11 ARG HG2 H 1.702 0.04 2 139 11 11 ARG HG3 H 1.761 0.04 2 140 11 11 ARG HD2 H 3.171 0.04 2 141 11 11 ARG HD3 H 3.213 0.04 2 142 11 11 ARG C C 178.153 0.4 1 143 11 11 ARG CA C 56.083 0.4 1 144 11 11 ARG CB C 30.632 0.4 1 145 11 11 ARG CG C 27.463 0.4 1 146 11 11 ARG CD C 43.388 0.4 1 147 11 11 ARG N N 122.237 0.2 1 148 12 12 VAL H H 8.581 0.04 1 149 12 12 VAL HA H 3.715 0.04 1 150 12 12 VAL HB H 2.013 0.04 1 151 12 12 VAL HG1 H 0.941 0.04 2 152 12 12 VAL HG2 H 1.024 0.04 2 153 12 12 VAL C C 178.128 0.4 1 154 12 12 VAL CA C 66.377 0.4 1 155 12 12 VAL CB C 31.468 0.4 1 156 12 12 VAL CG1 C 20.529 0.4 2 157 12 12 VAL CG2 C 21.744 0.4 2 158 12 12 VAL N N 122.786 0.2 1 159 13 13 GLY H H 8.800 0.04 1 160 13 13 GLY HA2 H 3.797 0.04 2 161 13 13 GLY HA3 H 4.055 0.04 2 162 13 13 GLY CA C 46.630 0.4 1 163 13 13 GLY N N 110.272 0.2 1 164 14 14 ASP HA H 4.652 0.04 1 165 14 14 ASP HB2 H 2.646 0.04 2 166 14 14 ASP HB3 H 2.793 0.04 2 167 14 14 ASP C C 179.072 0.4 1 168 14 14 ASP CA C 56.506 0.4 1 169 14 14 ASP CB C 40.836 0.4 1 170 15 15 ALA H H 8.756 0.04 1 171 15 15 ALA HA H 4.081 0.04 1 172 15 15 ALA HB H 1.445 0.04 1 173 15 15 ALA C C 180.054 0.4 1 174 15 15 ALA CA C 55.847 0.4 1 175 15 15 ALA CB C 17.211 0.4 1 176 15 15 ALA N N 126.501 0.2 1 177 16 16 LYS H H 7.959 0.04 1 178 16 16 LYS HA H 3.952 0.04 1 179 16 16 LYS HB2 H 1.904 0.04 2 180 16 16 LYS HB3 H 1.950 0.04 2 181 16 16 LYS HG2 H 1.367 0.04 2 182 16 16 LYS HG3 H 1.605 0.04 2 183 16 16 LYS HD2 H 1.699 0.04 1 184 16 16 LYS HD3 H 1.699 0.04 1 185 16 16 LYS HE2 H 2.950 0.04 1 186 16 16 LYS HE3 H 2.950 0.04 1 187 16 16 LYS C C 179.519 0.4 1 188 16 16 LYS CA C 60.239 0.4 1 189 16 16 LYS CB C 32.192 0.4 1 190 16 16 LYS CG C 25.590 0.4 1 191 16 16 LYS CD C 29.488 0.4 1 192 16 16 LYS CE C 42.108 0.4 1 193 16 16 LYS N N 119.079 0.2 1 194 17 17 LYS H H 7.365 0.04 1 195 17 17 LYS HA H 4.108 0.04 1 196 17 17 LYS HB2 H 1.955 0.04 1 197 17 17 LYS HB3 H 1.955 0.04 1 198 17 17 LYS HG2 H 1.448 0.04 2 199 17 17 LYS HG3 H 1.649 0.04 2 200 17 17 LYS HD2 H 1.707 0.04 1 201 17 17 LYS HD3 H 1.707 0.04 1 202 17 17 LYS HE2 H 2.955 0.04 1 203 17 17 LYS HE3 H 2.955 0.04 1 204 17 17 LYS C C 178.601 0.4 1 205 17 17 LYS CA C 59.396 0.4 1 206 17 17 LYS CB C 32.619 0.4 1 207 17 17 LYS CG C 25.575 0.4 1 208 17 17 LYS CD C 29.495 0.4 1 209 17 17 LYS CE C 42.114 0.4 1 210 17 17 LYS N N 119.969 0.2 1 211 18 18 PHE H H 8.260 0.04 1 212 18 18 PHE HA H 4.342 0.04 1 213 18 18 PHE HB2 H 3.064 0.04 2 214 18 18 PHE HB3 H 3.346 0.04 2 215 18 18 PHE HD1 H 7.225 0.04 3 216 18 18 PHE HD2 H 7.225 0.04 3 217 18 18 PHE HE1 H 6.960 0.04 3 218 18 18 PHE HE2 H 6.960 0.04 3 219 18 18 PHE HZ H 6.698 0.04 1 220 18 18 PHE C C 176.591 0.4 1 221 18 18 PHE CA C 60.734 0.4 1 222 18 18 PHE CB C 39.318 0.4 1 223 18 18 PHE CD1 C 131.655 0.4 3 224 18 18 PHE CD2 C 131.655 0.4 3 225 18 18 PHE CE1 C 130.626 0.4 3 226 18 18 PHE CE2 C 130.626 0.4 3 227 18 18 PHE CZ C 128.792 0.4 1 228 18 18 PHE N N 122.445 0.2 1 229 19 19 ALA H H 8.033 0.04 1 230 19 19 ALA HA H 3.566 0.04 1 231 19 19 ALA HB H 1.401 0.04 1 232 19 19 ALA C C 178.937 0.4 1 233 19 19 ALA CA C 55.616 0.4 1 234 19 19 ALA CB C 16.884 0.4 1 235 19 19 ALA N N 119.680 0.2 1 236 20 20 ALA H H 7.589 0.04 1 237 20 20 ALA HA H 4.117 0.04 1 238 20 20 ALA HB H 1.480 0.04 1 239 20 20 ALA C C 181.498 0.4 1 240 20 20 ALA CA C 55.150 0.4 1 241 20 20 ALA CB C 17.669 0.4 1 242 20 20 ALA N N 118.294 0.2 1 243 21 21 ARG H H 8.065 0.04 1 244 21 21 ARG HA H 4.014 0.04 1 245 21 21 ARG HB2 H 1.940 0.04 1 246 21 21 ARG HB3 H 1.940 0.04 1 247 21 21 ARG HG2 H 1.619 0.04 2 248 21 21 ARG HG3 H 1.727 0.04 2 249 21 21 ARG HD2 H 3.126 0.04 2 250 21 21 ARG HD3 H 3.238 0.04 2 251 21 21 ARG C C 178.041 0.4 1 252 21 21 ARG CA C 58.764 0.4 1 253 21 21 ARG CB C 29.555 0.4 1 254 21 21 ARG CG C 27.225 0.4 1 255 21 21 ARG CD C 43.746 0.4 1 256 21 21 ARG N N 120.611 0.2 1 257 22 22 LEU H H 7.357 0.04 1 258 22 22 LEU HA H 4.090 0.04 1 259 22 22 LEU HB2 H 1.291 0.04 2 260 22 22 LEU HB3 H 1.679 0.04 2 261 22 22 LEU HG H 1.317 0.04 1 262 22 22 LEU HD1 H 0.261 0.04 2 263 22 22 LEU HD2 H 0.419 0.04 2 264 22 22 LEU C C 176.644 0.4 1 265 22 22 LEU CA C 54.506 0.4 1 266 22 22 LEU CB C 43.222 0.4 1 267 22 22 LEU CG C 26.093 0.4 1 268 22 22 LEU CD1 C 26.221 0.4 2 269 22 22 LEU CD2 C 22.983 0.4 2 270 22 22 LEU N N 116.727 0.2 1 271 23 23 GLY H H 7.903 0.04 1 272 23 23 GLY HA2 H 3.761 0.04 2 273 23 23 GLY HA3 H 3.922 0.04 2 274 23 23 GLY C C 174.954 0.4 1 275 23 23 GLY CA C 46.071 0.4 1 276 23 23 GLY N N 108.170 0.2 1 277 24 24 VAL H H 7.706 0.04 1 278 24 24 VAL HA H 4.770 0.04 1 279 24 24 VAL HB H 2.295 0.04 1 280 24 24 VAL HG1 H 0.663 0.04 2 281 24 24 VAL HG2 H 0.729 0.04 2 282 24 24 VAL C C 174.343 0.4 1 283 24 24 VAL CA C 57.549 0.4 1 284 24 24 VAL CB C 35.658 0.4 1 285 24 24 VAL CG1 C 21.314 0.4 2 286 24 24 VAL CG2 C 18.552 0.4 2 287 24 24 VAL N N 110.541 0.2 1 288 25 25 SER H H 8.475 0.04 1 289 25 25 SER HA H 4.739 0.04 1 290 25 25 SER HB2 H 4.331 0.04 1 291 25 25 SER HB3 H 4.331 0.04 1 292 25 25 SER C C 174.326 0.4 1 293 25 25 SER CA C 56.000 0.4 1 294 25 25 SER CB C 63.284 0.4 1 295 25 25 SER N N 116.989 0.2 1 296 26 26 PRO HA H 4.077 0.04 1 297 26 26 PRO HB2 H 1.986 0.04 2 298 26 26 PRO HB3 H 2.358 0.04 2 299 26 26 PRO HG2 H 1.878 0.04 2 300 26 26 PRO HG3 H 2.268 0.04 2 301 26 26 PRO HD2 H 3.882 0.04 2 302 26 26 PRO HD3 H 3.931 0.04 2 303 26 26 PRO C C 179.363 0.4 1 304 26 26 PRO CA C 66.002 0.4 1 305 26 26 PRO CB C 31.693 0.4 1 306 26 26 PRO CG C 28.674 0.4 1 307 26 26 PRO CD C 50.236 0.4 1 308 27 27 SER H H 8.231 0.04 1 309 27 27 SER HA H 4.191 0.04 1 310 27 27 SER HB2 H 3.865 0.04 1 311 27 27 SER HB3 H 3.865 0.04 1 312 27 27 SER C C 176.588 0.4 1 313 27 27 SER CA C 61.232 0.4 1 314 27 27 SER CB C 62.402 0.4 1 315 27 27 SER N N 112.401 0.2 1 316 28 28 TYR H H 8.178 0.04 1 317 28 28 TYR HA H 4.171 0.04 1 318 28 28 TYR HB2 H 3.002 0.04 2 319 28 28 TYR HB3 H 3.118 0.04 2 320 28 28 TYR HD1 H 6.976 0.04 3 321 28 28 TYR HD2 H 6.976 0.04 3 322 28 28 TYR HE1 H 6.800 0.04 3 323 28 28 TYR HE2 H 6.800 0.04 3 324 28 28 TYR C C 178.313 0.4 1 325 28 28 TYR CA C 61.177 0.4 1 326 28 28 TYR CB C 38.804 0.4 1 327 28 28 TYR CD1 C 132.784 0.4 3 328 28 28 TYR CD2 C 132.784 0.4 3 329 28 28 TYR CE1 C 118.314 0.4 3 330 28 28 TYR CE2 C 118.314 0.4 3 331 28 28 TYR N N 126.498 0.2 1 332 29 29 LEU H H 8.396 0.04 1 333 29 29 LEU HA H 3.985 0.04 1 334 29 29 LEU HB2 H 1.357 0.04 2 335 29 29 LEU HB3 H 2.111 0.04 2 336 29 29 LEU HG H 1.648 0.04 1 337 29 29 LEU HD1 H 0.895 0.04 2 338 29 29 LEU HD2 H 0.966 0.04 2 339 29 29 LEU C C 178.488 0.4 1 340 29 29 LEU CA C 58.400 0.4 1 341 29 29 LEU CB C 41.106 0.4 1 342 29 29 LEU CG C 26.880 0.4 1 343 29 29 LEU CD1 C 23.963 0.4 2 344 29 29 LEU CD2 C 26.345 0.4 2 345 29 29 LEU N N 119.711 0.2 1 346 30 30 SER H H 7.975 0.04 1 347 30 30 SER HA H 4.052 0.04 1 348 30 30 SER HB2 H 3.974 0.04 1 349 30 30 SER HB3 H 3.974 0.04 1 350 30 30 SER C C 177.430 0.4 1 351 30 30 SER CA C 61.886 0.4 1 352 30 30 SER CB C 62.794 0.4 1 353 30 30 SER N N 113.497 0.2 1 354 31 31 GLN H H 7.804 0.04 1 355 31 31 GLN HA H 3.980 0.04 1 356 31 31 GLN HB2 H 1.816 0.04 2 357 31 31 GLN HB3 H 2.048 0.04 2 358 31 31 GLN HG2 H 2.184 0.04 2 359 31 31 GLN HG3 H 2.472 0.04 2 360 31 31 GLN HE21 H 6.770 0.04 2 361 31 31 GLN HE22 H 7.149 0.04 2 362 31 31 GLN C C 179.333 0.4 1 363 31 31 GLN CA C 59.070 0.4 1 364 31 31 GLN CB C 28.055 0.4 1 365 31 31 GLN CG C 34.016 0.4 1 366 31 31 GLN N N 122.083 0.2 1 367 31 31 GLN NE2 N 110.968 0.2 1 368 32 32 MET H H 8.161 0.04 1 369 32 32 MET HA H 3.980 0.04 1 370 32 32 MET HB2 H 1.674 0.04 1 371 32 32 MET HB3 H 1.674 0.04 1 372 32 32 MET HG2 H 1.987 0.04 2 373 32 32 MET HG3 H 2.181 0.04 2 374 32 32 MET HE H 1.841 0.04 1 375 32 32 MET C C 179.263 0.4 1 376 32 32 MET CA C 59.369 0.4 1 377 32 32 MET CB C 33.854 0.4 1 378 32 32 MET CG C 31.795 0.4 1 379 32 32 MET CE C 16.597 0.4 1 380 32 32 MET N N 119.721 0.2 1 381 33 33 ALA H H 8.420 0.04 1 382 33 33 ALA HA H 3.916 0.04 1 383 33 33 ALA HB H 1.349 0.04 1 384 33 33 ALA C C 177.913 0.4 1 385 33 33 ALA CA C 54.566 0.4 1 386 33 33 ALA CB C 18.591 0.4 1 387 33 33 ALA N N 121.067 0.2 1 388 34 34 SER H H 7.854 0.04 1 389 34 34 SER HA H 4.394 0.04 1 390 34 34 SER HB2 H 3.990 0.04 1 391 34 34 SER HB3 H 3.990 0.04 1 392 34 34 SER C C 175.095 0.4 1 393 34 34 SER CA C 59.101 0.4 1 394 34 34 SER CB C 64.235 0.4 1 395 34 34 SER N N 110.740 0.2 1 396 35 35 GLY H H 7.479 0.04 1 397 35 35 GLY HA2 H 4.074 0.04 2 398 35 35 GLY HA3 H 4.203 0.04 2 399 35 35 GLY C C 174.866 0.4 1 400 35 35 GLY CA C 45.891 0.4 1 401 35 35 GLY N N 109.013 0.2 1 402 36 36 ARG H H 7.973 0.04 1 403 36 36 ARG HA H 4.199 0.04 1 404 36 36 ARG HB2 H 1.555 0.04 2 405 36 36 ARG HB3 H 1.919 0.04 2 406 36 36 ARG HG2 H 1.536 0.04 2 407 36 36 ARG HG3 H 1.612 0.04 2 408 36 36 ARG HD2 H 3.137 0.04 1 409 36 36 ARG HD3 H 3.137 0.04 1 410 36 36 ARG C C 175.695 0.4 1 411 36 36 ARG CA C 56.919 0.4 1 412 36 36 ARG CB C 30.851 0.4 1 413 36 36 ARG CG C 27.490 0.4 1 414 36 36 ARG CD C 43.073 0.4 1 415 36 36 ARG N N 118.603 0.2 1 416 37 37 THR H H 7.209 0.04 1 417 37 37 THR HA H 4.410 0.04 1 418 37 37 THR HB H 3.641 0.04 1 419 37 37 THR HG2 H 0.835 0.04 1 420 37 37 THR C C 172.562 0.4 1 421 37 37 THR CA C 60.495 0.4 1 422 37 37 THR CB C 70.723 0.4 1 423 37 37 THR CG2 C 20.422 0.4 1 424 37 37 THR N N 112.882 0.2 1 425 38 38 ALA H H 8.348 0.04 1 426 38 38 ALA HA H 4.206 0.04 1 427 38 38 ALA HB H 1.311 0.04 1 428 38 38 ALA C C 177.172 0.4 1 429 38 38 ALA CA C 52.555 0.4 1 430 38 38 ALA CB C 19.297 0.4 1 431 38 38 ALA N N 127.968 0.2 1 432 39 39 ILE H H 8.634 0.04 1 433 39 39 ILE HA H 4.052 0.04 1 434 39 39 ILE HB H 1.833 0.04 1 435 39 39 ILE HG12 H 1.748 0.04 1 436 39 39 ILE HG13 H 1.748 0.04 1 437 39 39 ILE HG2 H 0.880 0.04 1 438 39 39 ILE HD1 H 0.875 0.04 1 439 39 39 ILE C C 175.130 0.4 1 440 39 39 ILE CA C 60.694 0.4 1 441 39 39 ILE CB C 38.495 0.4 1 442 39 39 ILE CG1 C 27.489 0.4 1 443 39 39 ILE CG2 C 17.526 0.4 1 444 39 39 ILE CD1 C 14.225 0.4 1 445 39 39 ILE N N 123.576 0.2 1 446 40 40 SER H H 8.669 0.04 1 447 40 40 SER HA H 4.572 0.04 1 448 40 40 SER HB2 H 4.064 0.04 2 449 40 40 SER HB3 H 4.372 0.04 2 450 40 40 SER C C 172.470 0.4 1 451 40 40 SER CA C 57.133 0.4 1 452 40 40 SER CB C 62.532 0.4 1 453 40 40 SER N N 124.812 0.2 1 454 41 41 PRO HA H 4.291 0.04 1 455 41 41 PRO HB2 H 2.023 0.04 1 456 41 41 PRO HB3 H 2.023 0.04 1 457 41 41 PRO C C 178.201 0.4 1 458 41 41 PRO CA C 66.887 0.4 1 459 41 41 PRO CB C 31.904 0.4 1 460 42 42 THR H H 7.921 0.04 1 461 42 42 THR HA H 3.992 0.04 1 462 42 42 THR HB H 4.008 0.04 1 463 42 42 THR HG2 H 1.220 0.04 1 464 42 42 THR C C 177.219 0.4 1 465 42 42 THR CA C 66.456 0.4 1 466 42 42 THR CB C 68.719 0.4 1 467 42 42 THR CG2 C 21.901 0.4 1 468 42 42 THR N N 109.699 0.2 1 469 43 43 ARG H H 7.871 0.04 1 470 43 43 ARG HA H 4.010 0.04 1 471 43 43 ARG HB2 H 1.856 0.04 2 472 43 43 ARG HB3 H 2.012 0.04 2 473 43 43 ARG HG2 H 1.762 0.04 1 474 43 43 ARG HG3 H 1.762 0.04 1 475 43 43 ARG HD2 H 3.181 0.04 1 476 43 43 ARG HD3 H 3.181 0.04 1 477 43 43 ARG C C 178.219 0.4 1 478 43 43 ARG CA C 58.780 0.4 1 479 43 43 ARG CB C 28.948 0.4 1 480 43 43 ARG CG C 27.498 0.4 1 481 43 43 ARG CD C 42.887 0.4 1 482 43 43 ARG N N 123.644 0.2 1 483 44 44 ALA H H 9.097 0.04 1 484 44 44 ALA HA H 3.914 0.04 1 485 44 44 ALA HB H 1.532 0.04 1 486 44 44 ALA C C 178.926 0.4 1 487 44 44 ALA CA C 54.666 0.4 1 488 44 44 ALA CB C 17.923 0.4 1 489 44 44 ALA N N 121.715 0.2 1 490 45 45 LEU H H 7.633 0.04 1 491 45 45 LEU HA H 3.694 0.04 1 492 45 45 LEU HB2 H 1.442 0.04 2 493 45 45 LEU HB3 H 1.870 0.04 2 494 45 45 LEU HG H 1.909 0.04 1 495 45 45 LEU HD1 H 0.236 0.04 2 496 45 45 LEU HD2 H 0.877 0.04 2 497 45 45 LEU C C 180.019 0.4 1 498 45 45 LEU CA C 57.686 0.4 1 499 45 45 LEU CB C 40.829 0.4 1 500 45 45 LEU CG C 26.364 0.4 1 501 45 45 LEU CD1 C 21.319 0.4 2 502 45 45 LEU CD2 C 25.402 0.4 2 503 45 45 LEU N N 116.214 0.2 1 504 46 46 MET H H 7.614 0.04 1 505 46 46 MET HA H 4.069 0.04 1 506 46 46 MET HB2 H 2.053 0.04 2 507 46 46 MET HB3 H 2.204 0.04 2 508 46 46 MET HG2 H 2.466 0.04 2 509 46 46 MET HG3 H 2.738 0.04 2 510 46 46 MET HE H 2.041 0.04 1 511 46 46 MET C C 179.010 0.4 1 512 46 46 MET CA C 58.986 0.4 1 513 46 46 MET CB C 33.182 0.4 1 514 46 46 MET CG C 31.928 0.4 1 515 46 46 MET CE C 17.242 0.4 1 516 46 46 MET N N 119.377 0.2 1 517 47 47 ILE H H 8.364 0.04 1 518 47 47 ILE HA H 3.440 0.04 1 519 47 47 ILE HB H 1.792 0.04 1 520 47 47 ILE HG12 H 1.873 0.04 1 521 47 47 ILE HG13 H 1.873 0.04 1 522 47 47 ILE HG2 H 0.785 0.04 1 523 47 47 ILE HD1 H 0.793 0.04 1 524 47 47 ILE C C 177.612 0.4 1 525 47 47 ILE CA C 66.012 0.4 1 526 47 47 ILE CB C 37.559 0.4 1 527 47 47 ILE CG1 C 30.932 0.4 1 528 47 47 ILE CG2 C 19.172 0.4 1 529 47 47 ILE CD1 C 14.233 0.4 1 530 47 47 ILE N N 121.047 0.2 1 531 48 48 GLU H H 8.308 0.04 1 532 48 48 GLU HA H 4.237 0.04 1 533 48 48 GLU HB2 H 1.870 0.04 1 534 48 48 GLU HB3 H 1.870 0.04 1 535 48 48 GLU C C 178.722 0.4 1 536 48 48 GLU CA C 59.667 0.4 1 537 48 48 GLU CB C 30.722 0.4 1 538 48 48 GLU N N 123.394 0.2 1 539 49 49 SER H H 7.896 0.04 1 540 49 49 SER HA H 4.185 0.04 1 541 49 49 SER HB2 H 3.882 0.04 2 542 49 49 SER HB3 H 3.906 0.04 2 543 49 49 SER C C 178.783 0.4 1 544 49 49 SER CA C 61.350 0.4 1 545 49 49 SER CB C 62.866 0.4 1 546 49 49 SER N N 112.412 0.2 1 547 50 50 ALA H H 8.683 0.04 1 548 50 50 ALA HA H 4.211 0.04 1 549 50 50 ALA HB H 1.430 0.04 1 550 50 50 ALA C C 178.543 0.4 1 551 50 50 ALA CA C 54.838 0.4 1 552 50 50 ALA CB C 18.975 0.4 1 553 50 50 ALA N N 124.183 0.2 1 554 51 51 THR H H 7.743 0.04 1 555 51 51 THR HA H 4.129 0.04 1 556 51 51 THR HB H 3.751 0.04 1 557 51 51 THR HG2 H 0.317 0.04 1 558 51 51 THR C C 175.352 0.4 1 559 51 51 THR CA C 61.122 0.4 1 560 51 51 THR CB C 70.377 0.4 1 561 51 51 THR CG2 C 20.585 0.4 1 562 51 51 THR N N 104.640 0.2 1 563 52 52 GLU H H 8.121 0.04 1 564 52 52 GLU HA H 3.916 0.04 1 565 52 52 GLU HB2 H 2.163 0.04 2 566 52 52 GLU HB3 H 2.203 0.04 2 567 52 52 GLU HG2 H 2.167 0.04 1 568 52 52 GLU HG3 H 2.167 0.04 1 569 52 52 GLU C C 176.416 0.4 1 570 52 52 GLU CA C 57.143 0.4 1 571 52 52 GLU CB C 26.902 0.4 1 572 52 52 GLU CG C 36.502 0.4 1 573 52 52 GLU N N 120.836 0.2 1 574 53 53 GLY H H 8.597 0.04 1 575 53 53 GLY HA2 H 3.110 0.04 2 576 53 53 GLY HA3 H 4.016 0.04 2 577 53 53 GLY C C 174.606 0.4 1 578 53 53 GLY CA C 44.885 0.4 1 579 53 53 GLY N N 104.159 0.2 1 580 54 54 GLN H H 7.647 0.04 1 581 54 54 GLN HA H 3.898 0.04 1 582 54 54 GLN HB2 H 1.801 0.04 2 583 54 54 GLN HB3 H 2.133 0.04 2 584 54 54 GLN HG2 H 2.241 0.04 2 585 54 54 GLN HG3 H 2.592 0.04 2 586 54 54 GLN HE21 H 6.842 0.04 2 587 54 54 GLN HE22 H 7.367 0.04 2 588 54 54 GLN C C 175.465 0.4 1 589 54 54 GLN CA C 58.842 0.4 1 590 54 54 GLN CB C 29.909 0.4 1 591 54 54 GLN CG C 35.318 0.4 1 592 54 54 GLN N N 119.596 0.2 1 593 54 54 GLN NE2 N 111.186 0.2 1 594 55 55 VAL H H 7.374 0.04 1 595 55 55 VAL HA H 4.300 0.04 1 596 55 55 VAL HB H 1.568 0.04 1 597 55 55 VAL HG1 H 0.342 0.04 2 598 55 55 VAL HG2 H 0.693 0.04 2 599 55 55 VAL C C 173.991 0.4 1 600 55 55 VAL CA C 60.620 0.4 1 601 55 55 VAL CB C 31.336 0.4 1 602 55 55 VAL CG1 C 21.164 0.4 2 603 55 55 VAL CG2 C 20.797 0.4 2 604 55 55 VAL N N 118.820 0.2 1 605 56 56 SER H H 8.018 0.04 1 606 56 56 SER HA H 4.283 0.04 1 607 56 56 SER HB2 H 3.707 0.04 2 608 56 56 SER HB3 H 3.978 0.04 2 609 56 56 SER C C 176.802 0.4 1 610 56 56 SER CA C 57.434 0.4 1 611 56 56 SER CB C 66.411 0.4 1 612 56 56 SER N N 117.683 0.2 1 613 57 57 ARG H H 9.265 0.04 1 614 57 57 ARG HA H 3.671 0.04 1 615 57 57 ARG HB2 H 0.911 0.04 1 616 57 57 ARG HB3 H 0.911 0.04 1 617 57 57 ARG C C 175.984 0.4 1 618 57 57 ARG CA C 58.974 0.4 1 619 57 57 ARG CB C 27.781 0.4 1 620 57 57 ARG N N 120.393 0.2 1 621 58 58 ALA H H 6.829 0.04 1 622 58 58 ALA HA H 3.373 0.04 1 623 58 58 ALA HB H -0.034 0.04 1 624 58 58 ALA C C 178.907 0.4 1 625 58 58 ALA CA C 53.692 0.4 1 626 58 58 ALA CB C 17.160 0.4 1 627 58 58 ALA N N 121.189 0.2 1 628 59 59 GLU H H 7.131 0.04 1 629 59 59 GLU HA H 3.898 0.04 1 630 59 59 GLU HB2 H 1.846 0.04 2 631 59 59 GLU HB3 H 2.078 0.04 2 632 59 59 GLU HG2 H 1.948 0.04 2 633 59 59 GLU HG3 H 2.053 0.04 2 634 59 59 GLU C C 177.878 0.4 1 635 59 59 GLU CA C 57.327 0.4 1 636 59 59 GLU CB C 30.160 0.4 1 637 59 59 GLU CG C 37.467 0.4 1 638 59 59 GLU N N 115.275 0.2 1 639 60 60 LEU H H 7.197 0.04 1 640 60 60 LEU HA H 4.306 0.04 1 641 60 60 LEU HB2 H 1.392 0.04 2 642 60 60 LEU HB3 H 1.753 0.04 2 643 60 60 LEU HD1 H 0.714 0.04 2 644 60 60 LEU HD2 H 0.876 0.04 2 645 60 60 LEU C C 176.760 0.4 1 646 60 60 LEU CA C 55.849 0.4 1 647 60 60 LEU CB C 43.610 0.4 1 648 60 60 LEU CD1 C 27.686 0.4 2 649 60 60 LEU CD2 C 24.145 0.4 2 650 60 60 LEU N N 119.735 0.2 1 651 61 61 ARG H H 7.410 0.04 1 652 61 61 ARG HA H 4.938 0.04 1 653 61 61 ARG HB2 H 1.916 0.04 2 654 61 61 ARG HB3 H 2.615 0.04 2 655 61 61 ARG HG2 H 1.629 0.04 1 656 61 61 ARG HG3 H 1.629 0.04 1 657 61 61 ARG HD2 H 3.185 0.04 2 658 61 61 ARG HD3 H 3.474 0.04 2 659 61 61 ARG C C 173.403 0.4 1 660 61 61 ARG CA C 52.611 0.4 1 661 61 61 ARG CB C 29.521 0.4 1 662 61 61 ARG CG C 27.385 0.4 1 663 61 61 ARG CD C 41.902 0.4 1 664 61 61 ARG N N 117.001 0.2 1 665 62 62 PRO HA H 4.825 0.04 1 666 62 62 PRO HB2 H 1.750 0.04 2 667 62 62 PRO HB3 H 2.246 0.04 2 668 62 62 PRO HG2 H 1.520 0.04 2 669 62 62 PRO HG3 H 1.957 0.04 2 670 62 62 PRO HD2 H 3.142 0.04 2 671 62 62 PRO HD3 H 3.538 0.04 2 672 62 62 PRO C C 178.518 0.4 1 673 62 62 PRO CA C 65.079 0.4 1 674 62 62 PRO CB C 32.075 0.4 1 675 62 62 PRO CG C 27.220 0.4 1 676 62 62 PRO CD C 50.135 0.4 1 677 63 63 HIS H H 8.717 0.04 1 678 63 63 HIS HA H 4.813 0.04 1 679 63 63 HIS HB2 H 3.131 0.04 2 680 63 63 HIS HB3 H 3.236 0.04 2 681 63 63 HIS C C 176.058 0.4 1 682 63 63 HIS CA C 56.355 0.4 1 683 63 63 HIS CB C 29.636 0.4 1 684 63 63 HIS N N 114.535 0.2 1 685 64 64 ASP H H 7.508 0.04 1 686 64 64 ASP HA H 4.702 0.04 1 687 64 64 ASP HB2 H 2.432 0.04 2 688 64 64 ASP HB3 H 2.976 0.04 2 689 64 64 ASP C C 177.429 0.4 1 690 64 64 ASP CA C 53.588 0.4 1 691 64 64 ASP CB C 40.658 0.4 1 692 64 64 ASP N N 115.401 0.2 1 693 65 65 TRP H H 8.301 0.04 1 694 65 65 TRP HA H 4.411 0.04 1 695 65 65 TRP HB2 H 3.452 0.04 2 696 65 65 TRP HB3 H 4.059 0.04 2 697 65 65 TRP HD1 H 7.784 0.04 1 698 65 65 TRP HE1 H 10.310 0.04 1 699 65 65 TRP HE3 H 7.473 0.04 1 700 65 65 TRP HZ2 H 7.480 0.04 1 701 65 65 TRP HZ3 H 7.038 0.04 1 702 65 65 TRP HH2 H 7.115 0.04 1 703 65 65 TRP C C 176.940 0.4 1 704 65 65 TRP CA C 60.521 0.4 1 705 65 65 TRP CB C 26.613 0.4 1 706 65 65 TRP CD1 C 128.918 0.4 1 707 65 65 TRP CE3 C 118.672 0.4 1 708 65 65 TRP CZ2 C 115.410 0.4 1 709 65 65 TRP CZ3 C 121.443 0.4 1 710 65 65 TRP CH2 C 123.845 0.4 1 711 65 65 TRP N N 120.542 0.2 1 712 65 65 TRP NE1 N 131.127 0.2 1 713 66 66 GLU H H 7.769 0.04 1 714 66 66 GLU HA H 3.343 0.04 1 715 66 66 GLU HB2 H 1.086 0.04 2 716 66 66 GLU HB3 H 1.140 0.04 2 717 66 66 GLU HG2 H 0.693 0.04 2 718 66 66 GLU HG3 H 0.855 0.04 2 719 66 66 GLU C C 177.194 0.4 1 720 66 66 GLU CA C 58.789 0.4 1 721 66 66 GLU CB C 28.389 0.4 1 722 66 66 GLU CG C 35.205 0.4 1 723 66 66 GLU N N 119.800 0.2 1 724 67 67 LEU H H 7.107 0.04 1 725 67 67 LEU HA H 4.027 0.04 1 726 67 67 LEU HB2 H 1.429 0.04 2 727 67 67 LEU HB3 H 1.656 0.04 2 728 67 67 LEU HG H 1.434 0.04 1 729 67 67 LEU HD1 H 0.683 0.04 2 730 67 67 LEU HD2 H 0.805 0.04 2 731 67 67 LEU C C 178.734 0.4 1 732 67 67 LEU CA C 55.471 0.4 1 733 67 67 LEU CB C 41.935 0.4 1 734 67 67 LEU CG C 26.888 0.4 1 735 67 67 LEU CD1 C 22.991 0.4 2 736 67 67 LEU CD2 C 24.948 0.4 2 737 67 67 LEU N N 116.789 0.2 1 738 68 68 ILE H H 7.322 0.04 1 739 68 68 ILE HA H 3.349 0.04 1 740 68 68 ILE HB H 0.661 0.04 1 741 68 68 ILE HG12 H 0.674 0.04 2 742 68 68 ILE HG13 H 1.091 0.04 2 743 68 68 ILE HG2 H -0.715 0.04 1 744 68 68 ILE HD1 H 0.299 0.04 1 745 68 68 ILE C C 176.545 0.4 1 746 68 68 ILE CA C 62.956 0.4 1 747 68 68 ILE CB C 38.274 0.4 1 748 68 68 ILE CG1 C 27.434 0.4 1 749 68 68 ILE CG2 C 15.828 0.4 1 750 68 68 ILE CD1 C 12.092 0.4 1 751 68 68 ILE N N 119.439 0.2 1 752 69 69 TRP H H 7.951 0.04 1 753 69 69 TRP HA H 5.308 0.04 1 754 69 69 TRP HB2 H 3.467 0.04 1 755 69 69 TRP HB3 H 3.467 0.04 1 756 69 69 TRP HD1 H 7.441 0.04 1 757 69 69 TRP HE1 H 10.289 0.04 1 758 69 69 TRP HZ2 H 7.575 0.04 1 759 69 69 TRP HH2 H 6.835 0.04 1 760 69 69 TRP C C 173.264 0.4 1 761 69 69 TRP CA C 56.039 0.4 1 762 69 69 TRP CB C 27.955 0.4 1 763 69 69 TRP CD1 C 127.925 0.4 1 764 69 69 TRP CZ2 C 115.323 0.4 1 765 69 69 TRP CH2 C 122.926 0.4 1 766 69 69 TRP N N 116.162 0.2 1 767 69 69 TRP NE1 N 132.301 0.2 1 768 70 70 PRO HA H 4.478 0.04 1 769 70 70 PRO HB2 H 1.949 0.04 2 770 70 70 PRO HB3 H 2.306 0.04 2 771 70 70 PRO HG2 H 1.990 0.04 2 772 70 70 PRO HG3 H 2.022 0.04 2 773 70 70 PRO HD2 H 3.218 0.04 2 774 70 70 PRO HD3 H 3.678 0.04 2 775 70 70 PRO C C 179.978 0.4 1 776 70 70 PRO CA C 65.403 0.4 1 777 70 70 PRO CB C 31.616 0.4 1 778 70 70 PRO CG C 27.505 0.4 1 779 70 70 PRO CD C 50.083 0.4 1 780 71 71 GLU H H 8.890 0.04 1 781 71 71 GLU HA H 4.245 0.04 1 782 71 71 GLU HB2 H 2.120 0.04 1 783 71 71 GLU HB3 H 2.120 0.04 1 784 71 71 GLU HG2 H 2.327 0.04 1 785 71 71 GLU HG3 H 2.327 0.04 1 786 71 71 GLU C C 178.809 0.4 1 787 71 71 GLU CA C 59.018 0.4 1 788 71 71 GLU CB C 28.513 0.4 1 789 71 71 GLU CG C 36.514 0.4 1 790 71 71 GLU N N 119.214 0.2 1 791 72 72 TYR H H 8.079 0.04 1 792 72 72 TYR HA H 4.308 0.04 1 793 72 72 TYR HB2 H 3.166 0.04 2 794 72 72 TYR HB3 H 3.420 0.04 2 795 72 72 TYR HD1 H 7.050 0.04 3 796 72 72 TYR HD2 H 7.050 0.04 3 797 72 72 TYR HE1 H 6.479 0.04 3 798 72 72 TYR HE2 H 6.479 0.04 3 799 72 72 TYR C C 177.554 0.4 1 800 72 72 TYR CA C 60.263 0.4 1 801 72 72 TYR CB C 39.245 0.4 1 802 72 72 TYR CD1 C 132.846 0.4 3 803 72 72 TYR CD2 C 132.846 0.4 3 804 72 72 TYR CE1 C 118.280 0.4 3 805 72 72 TYR CE2 C 118.280 0.4 3 806 72 72 TYR N N 123.863 0.2 1 807 73 73 ALA H H 8.413 0.04 1 808 73 73 ALA HA H 4.208 0.04 1 809 73 73 ALA HB H 1.395 0.04 1 810 73 73 ALA C C 178.881 0.4 1 811 73 73 ALA CA C 54.804 0.4 1 812 73 73 ALA CB C 18.977 0.4 1 813 73 73 ALA N N 121.916 0.2 1 814 74 74 SER H H 8.076 0.04 1 815 74 74 SER HA H 4.174 0.04 1 816 74 74 SER HB2 H 3.893 0.04 1 817 74 74 SER HB3 H 3.893 0.04 1 818 74 74 SER C C 176.053 0.4 1 819 74 74 SER CA C 60.544 0.4 1 820 74 74 SER CB C 63.115 0.4 1 821 74 74 SER N N 113.318 0.2 1 822 75 75 GLY H H 7.825 0.04 1 823 75 75 GLY HA2 H 3.846 0.04 1 824 75 75 GLY HA3 H 3.846 0.04 1 825 75 75 GLY C C 175.419 0.4 1 826 75 75 GLY CA C 46.257 0.4 1 827 75 75 GLY N N 108.812 0.2 1 828 76 76 ILE H H 7.592 0.04 1 829 76 76 ILE HA H 3.895 0.04 1 830 76 76 ILE HB H 1.838 0.04 1 831 76 76 ILE HG12 H 0.992 0.04 2 832 76 76 ILE HG13 H 1.217 0.04 2 833 76 76 ILE HG2 H 0.777 0.04 1 834 76 76 ILE HD1 H 0.551 0.04 1 835 76 76 ILE C C 177.536 0.4 1 836 76 76 ILE CA C 62.170 0.4 1 837 76 76 ILE CB C 37.862 0.4 1 838 76 76 ILE CG1 C 27.581 0.4 1 839 76 76 ILE CG2 C 17.326 0.4 1 840 76 76 ILE CD1 C 12.261 0.4 1 841 76 76 ILE N N 120.560 0.2 1 842 77 77 ARG H H 8.002 0.04 1 843 77 77 ARG HA H 4.170 0.04 1 844 77 77 ARG HB2 H 1.791 0.04 1 845 77 77 ARG HB3 H 1.791 0.04 1 846 77 77 ARG HG2 H 1.529 0.04 2 847 77 77 ARG HG3 H 1.613 0.04 2 848 77 77 ARG HD2 H 3.102 0.04 1 849 77 77 ARG HD3 H 3.102 0.04 1 850 77 77 ARG C C 177.254 0.4 1 851 77 77 ARG CA C 57.311 0.4 1 852 77 77 ARG CB C 30.369 0.4 1 853 77 77 ARG CG C 27.532 0.4 1 854 77 77 ARG CD C 43.322 0.4 1 855 77 77 ARG N N 122.093 0.2 1 856 78 78 LEU H H 8.045 0.04 1 857 78 78 LEU HA H 4.231 0.04 1 858 78 78 LEU HB2 H 1.540 0.04 2 859 78 78 LEU HB3 H 1.666 0.04 2 860 78 78 LEU HG H 1.615 0.04 1 861 78 78 LEU HD1 H 0.804 0.04 2 862 78 78 LEU HD2 H 0.833 0.04 2 863 78 78 LEU C C 178.252 0.4 1 864 78 78 LEU CA C 55.798 0.4 1 865 78 78 LEU CB C 42.153 0.4 1 866 78 78 LEU CG C 26.951 0.4 1 867 78 78 LEU CD1 C 23.294 0.4 2 868 78 78 LEU CD2 C 24.843 0.4 2 869 78 78 LEU N N 120.923 0.2 1 870 79 79 GLY H H 8.119 0.04 1 871 79 79 GLY HA2 H 3.895 0.04 1 872 79 79 GLY HA3 H 3.895 0.04 1 873 79 79 GLY C C 174.413 0.4 1 874 79 79 GLY CA C 45.645 0.4 1 875 79 79 GLY N N 108.455 0.2 1 876 80 80 GLN H H 8.034 0.04 1 877 80 80 GLN HA H 4.307 0.04 1 878 80 80 GLN HB2 H 1.907 0.04 2 879 80 80 GLN HB3 H 2.035 0.04 2 880 80 80 GLN HG2 H 2.287 0.04 1 881 80 80 GLN HG3 H 2.287 0.04 1 882 80 80 GLN HE21 H 6.794 0.04 2 883 80 80 GLN HE22 H 7.450 0.04 2 884 80 80 GLN C C 176.220 0.4 1 885 80 80 GLN CA C 55.875 0.4 1 886 80 80 GLN CB C 29.384 0.4 1 887 80 80 GLN CG C 33.794 0.4 1 888 80 80 GLN N N 119.182 0.2 1 889 80 80 GLN NE2 N 112.093 0.2 1 890 81 81 THR H H 8.023 0.04 1 891 81 81 THR HA H 4.211 0.04 1 892 81 81 THR HB H 4.074 0.04 1 893 81 81 THR HG2 H 1.085 0.04 1 894 81 81 THR C C 174.168 0.4 1 895 81 81 THR CA C 62.076 0.4 1 896 81 81 THR CB C 69.772 0.4 1 897 81 81 THR CG2 C 21.551 0.4 1 898 81 81 THR N N 114.413 0.2 1 899 82 82 HIS H H 8.385 0.04 1 900 82 82 HIS HA H 4.666 0.04 1 901 82 82 HIS HB2 H 3.052 0.04 2 902 82 82 HIS HB3 H 3.164 0.04 2 903 82 82 HIS C C 174.017 0.4 1 904 82 82 HIS CA C 55.321 0.4 1 905 82 82 HIS CB C 29.383 0.4 1 906 82 82 HIS N N 121.099 0.2 1 907 83 83 VAL H H 8.087 0.04 1 908 83 83 VAL HA H 3.988 0.04 1 909 83 83 VAL HB H 1.878 0.04 1 910 83 83 VAL HG1 H 0.717 0.04 2 911 83 83 VAL HG2 H 0.781 0.04 2 912 83 83 VAL C C 175.632 0.4 1 913 83 83 VAL CA C 62.262 0.4 1 914 83 83 VAL CB C 32.777 0.4 1 915 83 83 VAL CG1 C 20.992 0.4 2 916 83 83 VAL CG2 C 20.968 0.4 2 917 83 83 VAL N N 122.364 0.2 1 918 84 84 VAL H H 8.204 0.04 1 919 84 84 VAL HA H 3.978 0.04 1 920 84 84 VAL HB H 1.886 0.04 1 921 84 84 VAL HG1 H 0.806 0.04 1 922 84 84 VAL HG2 H 0.806 0.04 1 923 84 84 VAL C C 175.671 0.4 1 924 84 84 VAL CA C 62.210 0.4 1 925 84 84 VAL CB C 32.787 0.4 1 926 84 84 VAL CG1 C 20.845 0.4 1 927 84 84 VAL CG2 C 20.845 0.4 1 928 84 84 VAL N N 124.812 0.2 1 929 85 85 HIS H H 8.549 0.04 1 930 85 85 HIS HA H 4.648 0.04 1 931 85 85 HIS HB2 H 3.074 0.04 2 932 85 85 HIS HB3 H 3.162 0.04 2 933 85 85 HIS C C 173.984 0.4 1 934 85 85 HIS CA C 55.135 0.4 1 935 85 85 HIS CB C 29.452 0.4 1 936 85 85 HIS N N 123.397 0.2 1 937 86 86 ALA H H 8.459 0.04 1 938 86 86 ALA HA H 4.271 0.04 1 939 86 86 ALA HB H 1.301 0.04 1 940 86 86 ALA C C 177.437 0.4 1 941 86 86 ALA CA C 52.356 0.4 1 942 86 86 ALA CB C 19.436 0.4 1 943 86 86 ALA N N 126.656 0.2 1 944 87 87 GLU H H 8.541 0.04 1 945 87 87 GLU HA H 4.205 0.04 1 946 87 87 GLU HB2 H 1.890 0.04 2 947 87 87 GLU HB3 H 1.999 0.04 2 948 87 87 GLU HG2 H 2.228 0.04 1 949 87 87 GLU HG3 H 2.228 0.04 1 950 87 87 GLU C C 176.981 0.4 1 951 87 87 GLU CA C 56.875 0.4 1 952 87 87 GLU CB C 30.087 0.4 1 953 87 87 GLU CG C 36.056 0.4 1 954 87 87 GLU N N 120.598 0.2 1 955 88 88 GLY H H 8.357 0.04 1 956 88 88 GLY HA2 H 3.860 0.04 2 957 88 88 GLY HA3 H 3.929 0.04 2 958 88 88 GLY C C 173.798 0.4 1 959 88 88 GLY CA C 45.249 0.4 1 960 88 88 GLY N N 109.853 0.2 1 961 89 89 ASP H H 8.150 0.04 1 962 89 89 ASP HA H 4.548 0.04 1 963 89 89 ASP HB2 H 2.593 0.04 1 964 89 89 ASP HB3 H 2.593 0.04 1 965 89 89 ASP C C 175.684 0.4 1 966 89 89 ASP CA C 54.144 0.4 1 967 89 89 ASP CB C 41.193 0.4 1 968 89 89 ASP N N 120.123 0.2 1 969 90 90 CYS H H 8.394 0.04 1 970 90 90 CYS HA H 4.637 0.04 1 971 90 90 CYS HB2 H 3.179 0.04 2 972 90 90 CYS HB3 H 3.247 0.04 2 973 90 90 CYS C C 174.929 0.4 1 974 90 90 CYS CA C 54.589 0.4 1 975 90 90 CYS CB C 40.814 0.4 1 976 90 90 CYS N N 119.931 0.2 1 977 91 91 SER H H 8.702 0.04 1 978 91 91 SER HA H 4.216 0.04 1 979 91 91 SER HB2 H 3.824 0.04 1 980 91 91 SER HB3 H 3.824 0.04 1 981 91 91 SER C C 175.665 0.4 1 982 91 91 SER CA C 60.824 0.4 1 983 91 91 SER CB C 62.788 0.4 1 984 91 91 SER N N 121.781 0.2 1 985 92 92 ALA H H 8.490 0.04 1 986 92 92 ALA HA H 4.369 0.04 1 987 92 92 ALA HB H 1.308 0.04 1 988 92 92 ALA C C 177.197 0.4 1 989 92 92 ALA CA C 52.381 0.4 1 990 92 92 ALA CB C 18.292 0.4 1 991 92 92 ALA N N 124.030 0.2 1 992 93 93 CYS H H 7.806 0.04 1 993 93 93 CYS HA H 4.468 0.04 1 994 93 93 CYS HB2 H 3.036 0.04 2 995 93 93 CYS HB3 H 3.252 0.04 2 996 93 93 CYS C C 174.391 0.4 1 997 93 93 CYS CA C 59.306 0.4 1 998 93 93 CYS CB C 38.061 0.4 1 999 93 93 CYS N N 117.074 0.2 1 1000 94 94 LEU H H 8.067 0.04 1 1001 94 94 LEU HA H 4.325 0.04 1 1002 94 94 LEU HB2 H 1.524 0.04 2 1003 94 94 LEU HB3 H 1.621 0.04 2 1004 94 94 LEU HG H 1.592 0.04 1 1005 94 94 LEU HD1 H 0.785 0.04 2 1006 94 94 LEU HD2 H 0.846 0.04 2 1007 94 94 LEU C C 177.339 0.4 1 1008 94 94 LEU CA C 55.193 0.4 1 1009 94 94 LEU CB C 42.236 0.4 1 1010 94 94 LEU CG C 26.913 0.4 1 1011 94 94 LEU CD1 C 23.261 0.4 2 1012 94 94 LEU CD2 C 24.971 0.4 2 1013 94 94 LEU N N 121.667 0.2 1 1014 95 95 SER H H 8.170 0.04 1 1015 95 95 SER HA H 4.395 0.04 1 1016 95 95 SER HB2 H 3.797 0.04 2 1017 95 95 SER HB3 H 3.797 0.04 2 1018 95 95 SER C C 174.352 0.4 1 1019 95 95 SER CA C 58.339 0.4 1 1020 95 95 SER CB C 63.896 0.4 1 1021 95 95 SER N N 116.128 0.2 1 1022 96 96 ASP H H 8.298 0.04 1 1023 96 96 ASP HA H 4.565 0.04 1 1024 96 96 ASP HB2 H 2.631 0.04 1 1025 96 96 ASP HB3 H 2.631 0.04 1 1026 96 96 ASP C C 176.668 0.4 1 1027 96 96 ASP CA C 54.477 0.4 1 1028 96 96 ASP CB C 41.156 0.4 1 1029 96 96 ASP N N 122.157 0.2 1 1030 97 97 GLY H H 8.235 0.04 1 1031 97 97 GLY HA2 H 3.893 0.04 1 1032 97 97 GLY HA3 H 3.893 0.04 1 1033 97 97 GLY C C 174.326 0.4 1 1034 97 97 GLY CA C 45.450 0.4 1 1035 97 97 GLY N N 108.704 0.2 1 1036 98 98 VAL H H 7.925 0.04 1 1037 98 98 VAL HA H 4.017 0.04 1 1038 98 98 VAL HB H 2.013 0.04 1 1039 98 98 VAL HG1 H 0.835 0.04 1 1040 98 98 VAL HG2 H 0.835 0.04 1 1041 98 98 VAL C C 175.998 0.4 1 1042 98 98 VAL CA C 62.541 0.4 1 1043 98 98 VAL CB C 32.633 0.4 1 1044 98 98 VAL CG1 C 20.764 0.4 1 1045 98 98 VAL CG2 C 20.764 0.4 1 1046 98 98 VAL N N 119.128 0.2 1 1047 99 99 ASP H H 8.434 0.04 1 1048 99 99 ASP HA H 4.609 0.04 1 1049 99 99 ASP HB2 H 2.588 0.04 2 1050 99 99 ASP HB3 H 2.687 0.04 2 1051 99 99 ASP C C 176.426 0.4 1 1052 99 99 ASP CA C 54.156 0.4 1 1053 99 99 ASP CB C 41.220 0.4 1 1054 99 99 ASP N N 123.515 0.2 1 1055 100 100 SER H H 8.284 0.04 1 1056 100 100 SER HA H 4.326 0.04 1 1057 100 100 SER HB2 H 3.786 0.04 2 1058 100 100 SER HB3 H 3.883 0.04 2 1059 100 100 SER C C 175.455 0.4 1 1060 100 100 SER CA C 58.928 0.4 1 1061 100 100 SER CB C 63.738 0.4 1 1062 100 100 SER N N 117.204 0.2 1 1063 101 101 GLY H H 8.510 0.04 1 1064 101 101 GLY HA2 H 3.928 0.04 1 1065 101 101 GLY HA3 H 3.928 0.04 1 1066 101 101 GLY C C 174.644 0.4 1 1067 101 101 GLY CA C 45.677 0.4 1 1068 101 101 GLY N N 110.820 0.2 1 1069 102 102 SER H H 8.080 0.04 1 1070 102 102 SER HA H 4.355 0.04 1 1071 102 102 SER HB2 H 3.777 0.04 2 1072 102 102 SER HB3 H 3.823 0.04 2 1073 102 102 SER C C 174.886 0.4 1 1074 102 102 SER CA C 58.601 0.4 1 1075 102 102 SER CB C 63.799 0.4 1 1076 102 102 SER N N 115.416 0.2 1 1077 103 103 SER H H 8.205 0.04 1 1078 103 103 SER C C 174.435 0.4 1 1079 103 103 SER CA C 58.746 0.4 1 1080 103 103 SER CB C 63.638 0.4 1 1081 103 103 SER N N 117.149 0.2 1 stop_ save_