data_17131 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignment of the N-terminal domain of Latrodectus hesperus (black widow) major ampullate spider silk fibroin 1 ; _BMRB_accession_number 17131 _BMRB_flat_file_name bmr17131.str _Entry_type original _Submission_date 2010-08-16 _Accession_date 2010-08-16 _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 Kessler Horst . . 2 Hagn Franz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 458 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-18 update BMRB 'update entry citation' 2010-12-02 update BMRB 'update entry citation' 2010-11-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16249 'NMR Assignment of the C-terminal domain of Araneus diadematus spider silk protein' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'pH-dependent dimerization and salt-dependent stabilization of the N-terminal domain of spider dragline silk--implications for fiber formation.' _Citation_status published _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 Hagn Franz . . 2 Thamm Christopher . . 3 Scheibel Thomas . . 4 Kessler Horst . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 50 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 310 _Page_last 313 _Year 2011 _Details . loop_ _Keyword biomaterials 'circular dichroism' NMR 'protein folding' structure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of fibroin 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label N1 $N1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'structural protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N1 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Structural protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MGQANTPWSSKANADAFINS FISAASNTGSFSQDQMEDMS LIGNTLMAAMDNMGGRITPS KLQALDMAFASSVAEIAASE GGDLGVTTNAIADALTSAFY QTTGVVNSRFISEIRSLIGM FAQASANDVYAS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 GLN 4 ALA 5 ASN 6 THR 7 PRO 8 TRP 9 SER 10 SER 11 LYS 12 ALA 13 ASN 14 ALA 15 ASP 16 ALA 17 PHE 18 ILE 19 ASN 20 SER 21 PHE 22 ILE 23 SER 24 ALA 25 ALA 26 SER 27 ASN 28 THR 29 GLY 30 SER 31 PHE 32 SER 33 GLN 34 ASP 35 GLN 36 MET 37 GLU 38 ASP 39 MET 40 SER 41 LEU 42 ILE 43 GLY 44 ASN 45 THR 46 LEU 47 MET 48 ALA 49 ALA 50 MET 51 ASP 52 ASN 53 MET 54 GLY 55 GLY 56 ARG 57 ILE 58 THR 59 PRO 60 SER 61 LYS 62 LEU 63 GLN 64 ALA 65 LEU 66 ASP 67 MET 68 ALA 69 PHE 70 ALA 71 SER 72 SER 73 VAL 74 ALA 75 GLU 76 ILE 77 ALA 78 ALA 79 SER 80 GLU 81 GLY 82 GLY 83 ASP 84 LEU 85 GLY 86 VAL 87 THR 88 THR 89 ASN 90 ALA 91 ILE 92 ALA 93 ASP 94 ALA 95 LEU 96 THR 97 SER 98 ALA 99 PHE 100 TYR 101 GLN 102 THR 103 THR 104 GLY 105 VAL 106 VAL 107 ASN 108 SER 109 ARG 110 PHE 111 ILE 112 SER 113 GLU 114 ILE 115 ARG 116 SER 117 LEU 118 ILE 119 GLY 120 MET 121 PHE 122 ALA 123 GLN 124 ALA 125 SER 126 ALA 127 ASN 128 ASP 129 VAL 130 TYR 131 ALA 132 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB ABR68856 "major ampullate spidroin 1 [Latrodectus hesperus]" 98.48 3129 100.00 100.00 2.01e-96 GB ABR68857 "major ampullate spidroin 1 [Latrodectus hesperus]" 98.48 267 100.00 100.00 6.70e-86 GB ABY67402 "major ampullate spidroin 1 locus 1 [Latrodectus hesperus]" 98.48 308 100.00 100.00 3.20e-86 GB ABY67406 "major ampullate spidroin 1 locus 2 [Latrodectus hesperus]" 98.48 397 100.00 100.00 1.05e-87 GB ABY67410 "major ampullate spidroin 1 locus 2 [Latrodectus hesperus]" 98.48 368 100.00 100.00 2.53e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $N1 'black widow spider' 256737 Eukaryota Metazoa Latrodectus hesperus 'N-terminal domain of major ampullate spidroin 1 of Latrodectus hesperus' 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 _Details $N1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET28a 'Gene cloned into BamHI/NdeI restriction ites resulting in an N-terminally fused His6-tag and a preceeding Thrombin cleavage site' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10mM sodium phosphate pH7.2, 300mM NaCl, 5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' $N1 0.85 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_PASTA _Saveframe_category software _Name PASTA _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Kessler and Gemmercker' . . 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '800 uM protein solution' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.32 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $PASTA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D HNHA' '3D HN(CA)CO' '3D HN(CO)CACB' 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 N1 _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 C C 176.72 0.05 1 2 1 1 MET CA C 55.33 0.05 1 3 1 1 MET CB C 31.74 0.05 1 4 1 1 MET CE C 16.88 0.05 1 5 2 2 GLY H H 8.40 0.02 1 6 2 2 GLY HA2 H 3.87 0.02 1 7 2 2 GLY HA3 H 3.87 0.02 1 8 2 2 GLY C C 174.22 0.05 1 9 2 2 GLY CA C 45.54 0.05 1 10 2 2 GLY N N 109.87 0.05 1 11 3 3 GLN H H 8.15 0.02 1 12 3 3 GLN HA H 4.25 0.02 1 13 3 3 GLN HB2 H 2.03 0.02 2 14 3 3 GLN HB3 H 1.87 0.02 2 15 3 3 GLN HG2 H 2.26 0.02 1 16 3 3 GLN HG3 H 2.26 0.02 1 17 3 3 GLN C C 175.72 0.05 1 18 3 3 GLN CA C 55.90 0.05 1 19 3 3 GLN CB C 29.36 0.05 1 20 3 3 GLN CG C 33.52 0.05 1 21 3 3 GLN N N 119.79 0.05 1 22 4 4 ALA H H 8.17 0.02 1 23 4 4 ALA HA H 4.14 0.02 1 24 4 4 ALA C C 177.45 0.05 1 25 4 4 ALA CA C 52.66 0.05 1 26 4 4 ALA CB C 19.11 0.05 1 27 4 4 ALA N N 123.84 0.05 1 28 5 5 ASN H H 8.32 0.02 1 29 5 5 ASN C C 174.09 0.05 1 30 5 5 ASN CA C 52.61 0.05 1 31 5 5 ASN CB C 37.97 0.05 1 32 5 5 ASN N N 118.23 0.05 1 33 6 6 THR H H 7.44 0.02 1 34 6 6 THR HA H 4.49 0.02 1 35 6 6 THR HB H 3.97 0.02 1 36 6 6 THR C C 172.40 0.05 1 37 6 6 THR CA C 56.72 0.05 1 38 6 6 THR CB C 69.30 0.05 1 39 6 6 THR CG2 C 19.18 0.05 1 40 6 6 THR N N 115.43 0.05 1 41 7 7 PRO HA H 3.61 0.02 1 42 7 7 PRO HB2 H 0.29 0.02 2 43 7 7 PRO HB3 H -0.29 0.02 2 44 7 7 PRO HD2 H 2.54 0.02 2 45 7 7 PRO HD3 H 2.39 0.02 2 46 7 7 PRO HG2 H -0.72 0.02 2 47 7 7 PRO HG3 H -1.09 0.02 2 48 7 7 PRO CA C 62.73 0.05 1 49 7 7 PRO CB C 30.67 0.05 1 50 7 7 PRO CD C 50.40 0.05 1 51 7 7 PRO CG C 25.22 0.05 1 52 8 8 TRP H H 7.05 0.02 1 53 8 8 TRP HA H 4.85 0.02 1 54 8 8 TRP HB2 H 3.31 0.02 2 55 8 8 TRP HB3 H 2.92 0.02 2 56 8 8 TRP HD1 H 6.99 0.02 1 57 8 8 TRP HE1 H 11.05 0.02 1 58 8 8 TRP C C 175.78 0.05 1 59 8 8 TRP CA C 52.60 0.05 1 60 8 8 TRP CB C 28.73 0.05 1 61 8 8 TRP N N 114.91 0.05 1 62 8 8 TRP NE1 N 130.55 0.05 1 63 9 9 SER H H 7.21 0.02 1 64 9 9 SER HA H 3.88 0.02 1 65 9 9 SER HB2 H 3.94 0.02 1 66 9 9 SER HB3 H 3.94 0.02 1 67 9 9 SER C C 174.57 0.05 1 68 9 9 SER CA C 60.01 0.05 1 69 9 9 SER CB C 62.89 0.05 1 70 9 9 SER N N 110.80 0.05 1 71 10 10 SER H H 7.48 0.02 1 72 10 10 SER HA H 4.54 0.02 1 73 10 10 SER HB2 H 4.18 0.02 2 74 10 10 SER HB3 H 3.88 0.02 2 75 10 10 SER C C 175.34 0.05 1 76 10 10 SER CA C 56.94 0.05 1 77 10 10 SER CB C 66.14 0.05 1 78 10 10 SER N N 111.68 0.05 1 79 11 11 LYS HA H 3.89 0.02 1 80 11 11 LYS HB2 H 1.72 0.02 2 81 11 11 LYS HB3 H 1.50 0.02 2 82 11 11 LYS CA C 60.95 0.05 1 83 11 11 LYS CB C 32.07 0.05 1 84 11 11 LYS CD C 29.60 0.05 1 85 11 11 LYS CE C 42.01 0.05 1 86 11 11 LYS CG C 26.10 0.05 1 87 12 12 ALA H H 8.39 0.02 1 88 12 12 ALA HA H 4.12 0.02 1 89 12 12 ALA C C 181.16 0.05 1 90 12 12 ALA CA C 55.12 0.05 1 91 12 12 ALA CB C 18.23 0.05 1 92 12 12 ALA N N 120.16 0.05 1 93 13 13 ASN H H 8.05 0.02 1 94 13 13 ASN HA H 4.36 0.02 1 95 13 13 ASN HB2 H 2.77 0.02 2 96 13 13 ASN HB3 H 2.65 0.02 2 97 13 13 ASN C C 177.25 0.05 1 98 13 13 ASN CA C 56.21 0.05 1 99 13 13 ASN CB C 38.25 0.05 1 100 13 13 ASN N N 119.11 0.05 1 101 14 14 ALA H H 8.52 0.02 1 102 14 14 ALA HA H 4.03 0.02 1 103 14 14 ALA C C 178.94 0.05 1 104 14 14 ALA CA C 55.86 0.05 1 105 14 14 ALA CB C 19.77 0.05 1 106 14 14 ALA N N 125.25 0.05 1 107 15 15 ASP H H 8.38 0.02 1 108 15 15 ASP HA H 4.37 0.02 1 109 15 15 ASP HB2 H 2.82 0.02 2 110 15 15 ASP HB3 H 2.65 0.02 2 111 15 15 ASP C C 178.27 0.05 1 112 15 15 ASP CA C 57.42 0.05 1 113 15 15 ASP CB C 42.40 0.05 1 114 15 15 ASP N N 117.98 0.05 1 115 16 16 ALA H H 7.68 0.02 1 116 16 16 ALA HA H 4.16 0.02 1 117 16 16 ALA C C 180.79 0.05 1 118 16 16 ALA CA C 55.19 0.05 1 119 16 16 ALA CB C 18.17 0.05 1 120 16 16 ALA N N 120.25 0.05 1 121 17 17 PHE H H 8.67 0.02 1 122 17 17 PHE HA H 3.77 0.02 1 123 17 17 PHE HB2 H 2.94 0.02 2 124 17 17 PHE HB3 H 2.90 0.02 2 125 17 17 PHE HD1 H 6.47 0.02 1 126 17 17 PHE HD2 H 6.47 0.02 1 127 17 17 PHE C C 176.724 0.05 1 128 17 17 PHE CA C 62.27 0.05 1 129 17 17 PHE CB C 39.43 0.05 1 130 17 17 PHE N N 120.96 0.05 1 131 18 18 ILE H H 8.96 0.02 1 132 18 18 ILE HA H 3.52 0.02 1 133 18 18 ILE HB H 2.15 0.02 1 134 18 18 ILE HG12 H 2.07 0.02 2 135 18 18 ILE HG13 H 1.34 0.02 2 136 18 18 ILE C C 177.95 0.05 1 137 18 18 ILE CA C 65.23 0.05 1 138 18 18 ILE CB C 37.20 0.05 1 139 18 18 ILE CD1 C 13.23 0.05 1 140 18 18 ILE CG1 C 29.86 0.05 1 141 18 18 ILE CG2 C 18.11 0.05 1 142 18 18 ILE N N 119.84 0.05 1 143 19 19 ASN H H 8.46 0.02 1 144 19 19 ASN HA H 4.41 0.02 1 145 19 19 ASN HB2 H 2.84 0.02 2 146 19 19 ASN HB3 H 2.67 0.02 2 147 19 19 ASN HD21 H 6.74 0.02 2 148 19 19 ASN HD22 H 7.37 0.02 2 149 19 19 ASN C C 178.70 0.05 1 150 19 19 ASN CA C 57.17 0.05 1 151 19 19 ASN CB C 38.14 0.05 1 152 19 19 ASN N N 117.38 0.05 1 153 19 19 ASN ND2 N 114.50 0.05 1 154 20 20 SER H H 8.09 0.02 1 155 20 20 SER HA H 4.14 0.02 1 156 20 20 SER HB2 H 3.83 0.02 2 157 20 20 SER HB3 H 3.74 0.02 2 158 20 20 SER C C 176.50 0.05 1 159 20 20 SER CA C 62.72 0.05 1 160 20 20 SER CB C 62.99 0.05 1 161 20 20 SER N N 117.09 0.05 1 162 21 21 PHE H H 8.58 0.02 1 163 21 21 PHE HA H 3.99 0.02 1 164 21 21 PHE HB2 H 3.13 0.02 2 165 21 21 PHE HB3 H 2.41 0.02 2 166 21 21 PHE HD1 H 7.26 0.02 1 167 21 21 PHE HD2 H 7.26 0.02 1 168 21 21 PHE HE1 H 6.92 0.02 1 169 21 21 PHE HE2 H 6.92 0.02 1 170 21 21 PHE C C 178.85 0.05 1 171 21 21 PHE CA C 60.98 0.05 1 172 21 21 PHE CB C 38.30 0.05 1 173 21 21 PHE N N 124.35 0.05 1 174 22 22 ILE H H 8.39 0.02 1 175 22 22 ILE HA H 3.85 0.02 1 176 22 22 ILE HB H 2.42 0.02 1 177 22 22 ILE C C 177.00 0.05 1 178 22 22 ILE CA C 68.67 0.05 1 179 22 22 ILE CB C 42.44 0.05 1 180 22 22 ILE CD1 C 14.36 0.05 1 181 22 22 ILE CG1 C 27.88 0.05 1 182 22 22 ILE CG2 C 17.55 0.05 1 183 22 22 ILE N N 117.53 0.05 1 184 23 23 SER H H 7.87 0.02 1 185 23 23 SER HA H 4.23 0.02 1 186 23 23 SER HB2 H 4.18 0.02 2 187 23 23 SER HB3 H 3.89 0.02 2 188 23 23 SER C C 176.30 0.05 1 189 23 23 SER CA C 61.77 0.05 1 190 23 23 SER CB C 63.00 0.05 1 191 23 23 SER N N 115.10 0.05 1 192 24 24 ALA H H 8.14 0.02 1 193 24 24 ALA HA H 4.10 0.02 1 194 24 24 ALA C C 181.18 0.05 1 195 24 24 ALA CA C 55.09 0.05 1 196 24 24 ALA CB C 18.33 0.05 1 197 24 24 ALA N N 123.00 0.05 1 198 25 25 ALA H H 8.94 0.02 1 199 25 25 ALA HA H 3.84 0.02 1 200 25 25 ALA C C 181.47 0.05 1 201 25 25 ALA CA C 55.48 0.05 1 202 25 25 ALA CB C 16.27 0.05 1 203 25 25 ALA N N 122.47 0.05 1 204 26 26 SER H H 8.43 0.02 1 205 26 26 SER HA H 4.19 0.02 1 206 26 26 SER HB2 H 4.05 0.02 1 207 26 26 SER HB3 H 4.05 0.02 1 208 26 26 SER C C 176.41 0.05 1 209 26 26 SER CA C 61.87 0.05 1 210 26 26 SER CB C 62.83 0.05 1 211 26 26 SER N N 116.55 0.05 1 212 27 27 ASN H H 7.57 0.02 1 213 27 27 ASN HA H 4.65 0.02 1 214 27 27 ASN HB2 H 2.90 0.02 1 215 27 27 ASN HB3 H 2.90 0.02 1 216 27 27 ASN HD21 H 6.84 0.02 2 217 27 27 ASN HD22 H 7.61 0.02 2 218 27 27 ASN C C 176.62 0.05 1 219 27 27 ASN CA C 54.64 0.05 1 220 27 27 ASN CB C 39.05 0.05 1 221 27 27 ASN N N 117.58 0.05 1 222 27 27 ASN ND2 N 112.82 0.05 1 223 28 28 THR H H 7.60 0.02 1 224 28 28 THR HA H 4.19 0.02 1 225 28 28 THR HB H 4.34 0.02 1 226 28 28 THR C C 176.59 0.05 1 227 28 28 THR CA C 64.50 0.05 1 228 28 28 THR CB C 71.13 0.05 1 229 28 28 THR CG2 C 21.87 0.05 1 230 28 28 THR N N 109.16 0.05 1 231 29 29 GLY H H 7.57 0.02 1 232 29 29 GLY HA2 H 4.15 0.02 2 233 29 29 GLY HA3 H 3.95 0.02 2 234 29 29 GLY C C 175.22 0.05 1 235 29 29 GLY CA C 46.14 0.05 1 236 29 29 GLY N N 108.74 0.05 1 237 30 30 SER H H 7.81 0.02 1 238 30 30 SER HA H 4.14 0.02 1 239 30 30 SER HB2 H 3.23 0.02 2 240 30 30 SER HB3 H 2.96 0.02 2 241 30 30 SER C C 172.41 0.05 1 242 30 30 SER CA C 59.80 0.05 1 243 30 30 SER CB C 64.22 0.05 1 244 30 30 SER N N 114.80 0.05 1 245 31 31 PHE H H 8.11 0.02 1 246 31 31 PHE HA H 4.85 0.02 1 247 31 31 PHE HB2 H 2.79 0.02 2 248 31 31 PHE HB3 H 2.60 0.02 2 249 31 31 PHE HD1 H 6.98 0.02 1 250 31 31 PHE HD2 H 6.98 0.02 1 251 31 31 PHE C C 175.62 0.05 1 252 31 31 PHE CA C 56.43 0.05 1 253 31 31 PHE CB C 41.23 0.05 1 254 31 31 PHE N N 117.59 0.05 1 255 32 32 SER H H 9.62 0.02 1 256 32 32 SER HA H 4.46 0.02 1 257 32 32 SER HB2 H 4.45 0.02 2 258 32 32 SER HB3 H 4.09 0.02 2 259 32 32 SER C C 174.81 0.05 1 260 32 32 SER CA C 57.03 0.05 1 261 32 32 SER CB C 65.57 0.05 1 262 32 32 SER N N 120.89 0.05 1 263 33 33 GLN H H 8.99 0.02 1 264 33 33 GLN HA H 4.00 0.02 1 265 33 33 GLN HB2 H 2.10 0.02 2 266 33 33 GLN HB3 H 2.02 0.02 2 267 33 33 GLN HE21 H 6.80 0.02 2 268 33 33 GLN HE22 H 7.72 0.02 2 269 33 33 GLN HG2 H 2.39 0.02 1 270 33 33 GLN HG3 H 2.39 0.02 1 271 33 33 GLN C C 178.47 0.05 1 272 33 33 GLN CA C 59.47 0.05 1 273 33 33 GLN CB C 28.07 0.05 1 274 33 33 GLN CG C 33.82 0.05 1 275 33 33 GLN N N 120.80 0.05 1 276 33 33 GLN NE2 N 112.87 0.05 1 277 34 34 ASP H H 8.19 0.02 1 278 34 34 ASP HA H 4.30 0.02 1 279 34 34 ASP HB2 H 2.67 0.02 2 280 34 34 ASP HB3 H 2.48 0.02 2 281 34 34 ASP C C 178.53 0.05 1 282 34 34 ASP CA C 57.59 0.05 1 283 34 34 ASP CB C 40.53 0.05 1 284 34 34 ASP N N 118.84 0.05 1 285 35 35 GLN H H 7.86 0.02 1 286 35 35 GLN HA H 4.06 0.02 1 287 35 35 GLN HB2 H 1.87 0.02 2 288 35 35 GLN HB3 H 1.64 0.02 2 289 35 35 GLN HG2 H 2.59 0.02 1 290 35 35 GLN HG3 H 2.59 0.02 1 291 35 35 GLN C C 178.89 0.05 1 292 35 35 GLN CA C 58.95 0.05 1 293 35 35 GLN CB C 30.12 0.05 1 294 35 35 GLN CG C 35.70 0.05 1 295 35 35 GLN N N 118.80 0.05 1 296 36 36 MET H H 8.36 0.02 1 297 36 36 MET HA H 4.25 0.02 1 298 36 36 MET HB2 H 2.14 0.02 2 299 36 36 MET HB3 H 1.92 0.02 2 300 36 36 MET HG2 H 2.72 0.02 2 301 36 36 MET HG3 H 2.34 0.02 2 302 36 36 MET C C 180.31 0.05 1 303 36 36 MET CA C 56.20 0.05 1 304 36 36 MET CB C 29.05 0.05 1 305 36 36 MET CE C 15.57 0.05 1 306 36 36 MET CG C 30.11 0.05 1 307 36 36 MET N N 116.62 0.05 1 308 37 37 GLU H H 8.27 0.02 1 309 37 37 GLU HA H 4.00 0.02 1 310 37 37 GLU HB2 H 2.10 0.02 2 311 37 37 GLU HB3 H 2.06 0.02 2 312 37 37 GLU HG2 H 2.39 0.02 2 313 37 37 GLU HG3 H 2.25 0.02 2 314 37 37 GLU C C 179.96 0.05 1 315 37 37 GLU CA C 59.69 0.05 1 316 37 37 GLU CB C 28.88 0.05 1 317 37 37 GLU CG C 36.42 0.05 1 318 37 37 GLU N N 122.90 0.05 1 319 38 38 ASP H H 7.80 0.02 1 320 38 38 ASP HA H 4.49 0.02 1 321 38 38 ASP HB2 H 2.86 0.02 2 322 38 38 ASP HB3 H 2.46 0.02 2 323 38 38 ASP C C 179.93 0.05 1 324 38 38 ASP CA C 57.60 0.05 1 325 38 38 ASP CB C 40.28 0.05 1 326 38 38 ASP N N 121.21 0.05 1 327 39 39 MET H H 8.63 0.02 1 328 39 39 MET HA H 3.86 0.02 1 329 39 39 MET HB2 H 2.25 0.02 2 330 39 39 MET HB3 H 1.82 0.02 2 331 39 39 MET HG2 H 2.74 0.02 2 332 39 39 MET HG3 H 2.50 0.02 2 333 39 39 MET C C 177.88 0.05 1 334 39 39 MET CA C 59.09 0.05 1 335 39 39 MET CB C 32.84 0.05 1 336 39 39 MET CE C 17.55 0.05 1 337 39 39 MET CG C 33.92 0.05 1 338 39 39 MET N N 121.40 0.05 1 339 40 40 SER H H 7.79 0.02 1 340 40 40 SER HA H 4.13 0.02 1 341 40 40 SER HB2 H 4.07 0.02 2 342 40 40 SER HB3 H 3.99 0.02 2 343 40 40 SER C C 175.53 0.05 1 344 40 40 SER CA C 61.61 0.05 1 345 40 40 SER CB C 62.87 0.05 1 346 40 40 SER N N 112.94 0.05 1 347 41 41 LEU H H 7.51 0.02 1 348 41 41 LEU HA H 4.38 0.02 1 349 41 41 LEU HB3 H 1.77 0.02 2 350 41 41 LEU C C 175.70 0.05 1 351 41 41 LEU CA C 61.61 0.05 1 352 41 41 LEU CB C 38.50 0.05 1 353 41 41 LEU N N 121.32 0.05 1 354 42 42 ILE H H 7.74 0.02 1 355 42 42 ILE HA H 3.88 0.02 1 356 42 42 ILE HB H 1.98 0.02 1 357 42 42 ILE HG12 H 1.85 0.02 2 358 42 42 ILE HG13 H 1.65 0.02 2 359 42 42 ILE C C 178.21 0.05 1 360 42 42 ILE CA C 64.97 0.05 1 361 42 42 ILE CB C 37.94 0.05 1 362 42 42 ILE CD1 C 14.02 0.05 1 363 42 42 ILE CG1 C 29.35 0.05 1 364 42 42 ILE CG2 C 17.17 0.05 1 365 42 42 ILE N N 118.95 0.05 1 366 43 43 GLY H H 8.64 0.02 1 367 43 43 GLY HA2 H 4.05 0.02 2 368 43 43 GLY HA3 H 3.74 0.02 2 369 43 43 GLY C C 175.28 0.05 1 370 43 43 GLY CA C 47.94 0.05 1 371 43 43 GLY N N 107.81 0.05 1 372 44 44 ASN H H 7.98 0.02 1 373 44 44 ASN HA H 4.37 0.02 1 374 44 44 ASN HB2 H 2.85 0.02 1 375 44 44 ASN HB3 H 2.85 0.02 1 376 44 44 ASN HD21 H 7.59 0.02 1 377 44 44 ASN HD22 H 6.96 0.02 1 378 44 44 ASN C C 178.45 0.05 1 379 44 44 ASN CA C 56.52 0.05 1 380 44 44 ASN CB C 37.99 0.05 1 381 44 44 ASN N N 119.30 0.05 1 382 44 44 ASN ND2 N 112.34 0.05 1 383 45 45 THR H H 7.86 0.02 1 384 45 45 THR HA H 3.93 0.02 1 385 45 45 THR HB H 4.23 0.02 1 386 45 45 THR C C 176.66 0.05 1 387 45 45 THR CA C 66.20 0.05 1 388 45 45 THR CB C 68.37 0.05 1 389 45 45 THR CG2 C 21.67 0.05 1 390 45 45 THR N N 116.95 0.05 1 391 46 46 LEU CA C 61.55 0.05 1 392 47 47 MET H H 8.23 0.02 1 393 47 47 MET HA H 4.08 0.02 1 394 47 47 MET HB2 H 1.87 0.02 1 395 47 47 MET HB3 H 1.87 0.02 1 396 47 47 MET C C 177.78 0.05 1 397 47 47 MET CA C 59.23 0.05 1 398 47 47 MET CB C 29.18 0.05 1 399 47 47 MET CE C 19.96 0.05 1 400 47 47 MET N N 124.81 0.05 1 401 48 48 ALA H H 7.49 0.02 1 402 48 48 ALA HA H 4.14 0.02 1 403 48 48 ALA C C 180.20 0.05 1 404 48 48 ALA CA C 54.86 0.05 1 405 48 48 ALA CB C 17.76 0.05 1 406 48 48 ALA N N 120.71 0.05 1 407 49 49 ALA H H 7.57 0.02 1 408 49 49 ALA HA H 4.10 0.02 1 409 49 49 ALA C C 180.58 0.05 1 410 49 49 ALA CA C 54.82 0.05 1 411 49 49 ALA CB C 17.64 0.05 1 412 49 49 ALA N N 120.81 0.05 1 413 50 50 MET H H 8.12 0.02 1 414 50 50 MET HA H 4.67 0.02 1 415 50 50 MET HB3 H 2.09 0.02 2 416 50 50 MET HG2 H 2.32 0.02 1 417 50 50 MET HG3 H 2.32 0.02 1 418 50 50 MET C C 178.94 0.05 1 419 50 50 MET CA C 58.86 0.05 1 420 50 50 MET CB C 32.38 0.05 1 421 50 50 MET CE C 18.10 0.05 1 422 50 50 MET CG C 33.72 0.05 1 423 50 50 MET N N 117.50 0.05 1 424 51 51 ASP H H 8.06 0.02 1 425 51 51 ASP HA H 4.45 0.02 1 426 51 51 ASP HB2 H 2.66 0.02 1 427 51 51 ASP HB3 H 2.66 0.02 1 428 51 51 ASP C C 177.86 0.05 1 429 51 51 ASP CA C 56.91 0.05 1 430 51 51 ASP CB C 40.55 0.05 1 431 51 51 ASP N N 120.67 0.05 1 432 52 52 ASN H H 7.78 0.02 1 433 52 52 ASN HA H 4.61 0.02 1 434 52 52 ASN HB2 H 2.82 0.02 1 435 52 52 ASN HB3 H 2.82 0.02 1 436 52 52 ASN HD21 H 6.85 0.02 2 437 52 52 ASN HD22 H 7.47 0.02 2 438 52 52 ASN C C 175.92 0.05 1 439 52 52 ASN CA C 54.19 0.05 1 440 52 52 ASN CB C 38.99 0.05 1 441 52 52 ASN N N 117.05 0.05 1 442 52 52 ASN ND2 N 112.88 0.05 1 443 53 53 MET H H 7.70 0.02 1 444 53 53 MET HA H 4.28 0.02 1 445 53 53 MET HB2 H 2.11 0.02 1 446 53 53 MET HB3 H 2.11 0.02 1 447 53 53 MET HG2 H 2.75 0.02 2 448 53 53 MET HG3 H 2.64 0.02 2 449 53 53 MET C C 177.06 0.05 1 450 53 53 MET CA C 57.06 0.05 1 451 53 53 MET CB C 33.17 0.05 1 452 53 53 MET CE C 17.30 0.05 1 453 53 53 MET CG C 32.14 0.05 1 454 53 53 MET N N 118.26 0.05 1 455 54 54 GLY H H 7.96 0.02 1 456 54 54 GLY HA2 H 3.89 0.02 1 457 54 54 GLY HA3 H 3.89 0.02 1 458 54 54 GLY C C 174.72 0.05 1 459 54 54 GLY CA C 45.95 0.05 1 460 54 54 GLY N N 107.51 0.05 1 461 55 55 GLY H H 8.35 0.02 1 462 55 55 GLY HA2 H 3.90 0.02 1 463 55 55 GLY HA3 H 3.90 0.02 1 464 55 55 GLY C C 174.03 0.05 1 465 55 55 GLY CA C 45.48 0.05 1 466 55 55 GLY N N 107.55 0.05 1 467 56 56 ARG H H 7.84 0.02 1 468 56 56 ARG HA H 4.43 0.02 1 469 56 56 ARG HB2 H 1.77 0.02 2 470 56 56 ARG HB3 H 1.55 0.02 2 471 56 56 ARG C C 175.38 0.05 1 472 56 56 ARG CA C 55.39 0.05 1 473 56 56 ARG CB C 30.51 0.05 1 474 56 56 ARG CD C 43.48 0.05 1 475 56 56 ARG CG C 27.26 0.05 1 476 56 56 ARG N N 121.00 0.05 1 477 57 57 ILE H H 8.45 0.02 1 478 57 57 ILE HA H 4.00 0.02 1 479 57 57 ILE HB H 1.83 0.02 1 480 57 57 ILE HG12 H 1.48 0.02 2 481 57 57 ILE HG13 H 1.23 0.02 2 482 57 57 ILE C C 175.42 0.05 1 483 57 57 ILE CA C 62.11 0.05 1 484 57 57 ILE CB C 37.47 0.05 1 485 57 57 ILE CD1 C 12.49 0.05 1 486 57 57 ILE CG1 C 27.65 0.05 1 487 57 57 ILE CG2 C 18.16 0.05 1 488 57 57 ILE N N 124.45 0.05 1 489 58 58 THR H H 6.82 0.02 1 490 58 58 THR HA H 4.79 0.02 1 491 58 58 THR HB H 4.66 0.02 1 492 58 58 THR C C 173.22 0.05 1 493 58 58 THR CA C 58.90 0.05 1 494 58 58 THR CB C 69.13 0.05 1 495 58 58 THR CG2 C 22.18 0.05 1 496 58 58 THR N N 116.69 0.05 1 497 60 60 SER H H 8.14 0.02 1 498 60 60 SER CA C 57.60 0.05 1 499 61 61 LYS H H 8.52 0.02 1 500 61 61 LYS HA H 4.20 0.02 1 501 61 61 LYS C C 178.81 0.05 1 502 61 61 LYS CA C 57.97 0.05 1 503 61 61 LYS CB C 31.93 0.05 1 504 61 61 LYS CD C 33.01 0.05 1 505 61 61 LYS CE C 43.28 0.05 1 506 61 61 LYS N N 117.57 0.05 1 507 62 62 LEU H H 7.49 0.02 1 508 62 62 LEU C C 180.20 0.05 1 509 62 62 LEU CA C 54.91 0.05 1 510 62 62 LEU CB C 39.24 0.05 1 511 62 62 LEU N N 120.93 0.05 1 512 63 63 GLN H H 7.89 0.02 1 513 63 63 GLN HA H 4.04 0.02 1 514 63 63 GLN HB2 H 2.12 0.02 1 515 63 63 GLN HB3 H 2.12 0.02 1 516 63 63 GLN C C 178.31 0.05 1 517 63 63 GLN CA C 58.97 0.05 1 518 63 63 GLN CB C 28.37 0.05 1 519 63 63 GLN CG C 34.13 0.05 1 520 63 63 GLN N N 117.26 0.05 1 521 64 64 ALA H H 7.57 0.02 1 522 64 64 ALA HA H 4.12 0.02 1 523 64 64 ALA C C 180.94 0.05 1 524 64 64 ALA CA C 55.02 0.05 1 525 64 64 ALA CB C 17.84 0.05 1 526 64 64 ALA N N 121.03 0.05 1 527 65 65 LEU H H 7.68 0.02 1 528 65 65 LEU HA H 3.68 0.02 1 529 65 65 LEU CA C 57.83 0.05 1 530 65 65 LEU CB C 37.50 0.05 1 531 65 65 LEU N N 121.90 0.05 1 532 66 66 ASP H H 8.50 0.02 1 533 66 66 ASP HA H 4.41 0.02 1 534 66 66 ASP HB2 H 3.05 0.02 2 535 66 66 ASP HB3 H 2.51 0.02 2 536 66 66 ASP C C 179.00 0.05 1 537 66 66 ASP CA C 58.64 0.05 1 538 66 66 ASP CB C 40.11 0.05 1 539 66 66 ASP N N 120.61 0.05 1 540 67 67 MET H H 8.15 0.02 1 541 67 67 MET HA H 4.64 0.02 1 542 67 67 MET HB2 H 2.75 0.02 2 543 67 67 MET HB3 H 2.18 0.02 2 544 67 67 MET HG2 H 2.37 0.02 1 545 67 67 MET HG3 H 2.37 0.02 1 546 67 67 MET C C 178.46 0.05 1 547 67 67 MET CA C 58.79 0.05 1 548 67 67 MET CB C 29.35 0.05 1 549 67 67 MET CE C 16.70 0.05 1 550 67 67 MET CG C 33.16 0.05 1 551 67 67 MET N N 116.43 0.05 1 552 68 68 ALA H H 8.16 0.02 1 553 68 68 ALA HA H 4.06 0.02 1 554 68 68 ALA C C 180.24 0.05 1 555 68 68 ALA CA C 55.24 0.05 1 556 68 68 ALA CB C 17.71 0.05 1 557 68 68 ALA N N 124.40 0.05 1 558 69 69 PHE H H 8.58 0.02 1 559 69 69 PHE HA H 4.39 0.02 1 560 69 69 PHE HB2 H 3.32 0.02 1 561 69 69 PHE HB3 H 3.32 0.02 1 562 69 69 PHE HD1 H 7.20 0.02 1 563 69 69 PHE HD2 H 7.20 0.02 1 564 69 69 PHE HE1 H 6.87 0.02 1 565 69 69 PHE HE2 H 6.87 0.02 1 566 69 69 PHE C C 176.11 0.05 1 567 69 69 PHE CA C 61.78 0.05 1 568 69 69 PHE CB C 39.72 0.05 1 569 69 69 PHE N N 119.27 0.05 1 570 70 70 ALA H H 8.90 0.02 1 571 70 70 ALA HA H 3.58 0.02 1 572 70 70 ALA C C 178.89 0.05 1 573 70 70 ALA CA C 55.50 0.05 1 574 70 70 ALA CB C 20.16 0.05 1 575 70 70 ALA N N 119.66 0.05 1 576 71 71 SER H H 8.52 0.02 1 577 71 71 SER HA H 3.61 0.02 1 578 71 71 SER HB2 H 3.56 0.02 2 579 71 71 SER HB3 H 3.47 0.02 2 580 71 71 SER C C 176.99 0.05 1 581 71 71 SER CA C 61.78 0.05 1 582 71 71 SER CB C 63.10 0.05 1 583 71 71 SER N N 111.24 0.05 1 584 72 72 SER H H 7.46 0.02 1 585 72 72 SER HA H 4.18 0.02 1 586 72 72 SER HB2 H 4.05 0.02 2 587 72 72 SER HB3 H 3.75 0.02 2 588 72 72 SER C C 177.00 0.05 1 589 72 72 SER CA C 62.41 0.05 1 590 72 72 SER CB C 62.98 0.05 1 591 72 72 SER N N 117.33 0.05 1 592 73 73 VAL H H 7.92 0.02 1 593 73 73 VAL HA H 3.43 0.02 1 594 73 73 VAL HB H 1.65 0.02 1 595 73 73 VAL C C 177.32 0.05 1 596 73 73 VAL CA C 66.38 0.05 1 597 73 73 VAL CB C 31.25 0.05 1 598 73 73 VAL CG1 C 22.73 0.05 2 599 73 73 VAL CG2 C 22.65 0.05 2 600 73 73 VAL N N 119.47 0.05 1 601 74 74 ALA H H 8.53 0.02 1 602 74 74 ALA HA H 3.81 0.02 1 603 74 74 ALA C C 178.79 0.05 1 604 74 74 ALA CA C 55.49 0.05 1 605 74 74 ALA CB C 19.69 0.05 1 606 74 74 ALA N N 122.44 0.05 1 607 75 75 GLU H H 7.48 0.02 1 608 75 75 GLU HA H 3.71 0.02 1 609 75 75 GLU HB2 H 1.94 0.02 2 610 75 75 GLU HB3 H 1.90 0.02 2 611 75 75 GLU HG2 H 2.22 0.02 2 612 75 75 GLU HG3 H 2.10 0.02 2 613 75 75 GLU C C 179.25 0.05 1 614 75 75 GLU CA C 59.33 0.05 1 615 75 75 GLU CB C 29.52 0.05 1 616 75 75 GLU CG C 36.16 0.05 1 617 75 75 GLU N N 116.26 0.05 1 618 76 76 ILE H H 7.29 0.02 1 619 76 76 ILE HA H 3.88 0.02 1 620 76 76 ILE HB H 1.76 0.02 1 621 76 76 ILE HG12 H 1.73 0.02 2 622 76 76 ILE HG13 H 1.11 0.02 2 623 76 76 ILE C C 180.00 0.05 1 624 76 76 ILE CA C 64.23 0.05 1 625 76 76 ILE CB C 39.05 0.05 1 626 76 76 ILE CD1 C 14.28 0.05 1 627 76 76 ILE CG1 C 28.77 0.05 1 628 76 76 ILE CG2 C 17.78 0.05 1 629 76 76 ILE N N 118.91 0.05 1 630 77 77 ALA H H 8.78 0.02 1 631 77 77 ALA HA H 3.91 0.02 1 632 77 77 ALA C C 177.68 0.05 1 633 77 77 ALA CA C 55.16 0.05 1 634 77 77 ALA CB C 18.43 0.05 1 635 77 77 ALA N N 122.60 0.05 1 636 78 78 ALA H H 7.77 0.02 1 637 78 78 ALA HA H 4.36 0.02 1 638 78 78 ALA C C 179.03 0.05 1 639 78 78 ALA CA C 52.54 0.05 1 640 78 78 ALA CB C 19.32 0.05 1 641 78 78 ALA N N 116.72 0.05 1 642 79 79 SER H H 7.55 0.02 1 643 79 79 SER HA H 4.19 0.02 1 644 79 79 SER HB2 H 4.25 0.02 2 645 79 79 SER HB3 H 4.07 0.02 2 646 79 79 SER C C 175.00 0.05 1 647 79 79 SER CA C 61.21 0.05 1 648 79 79 SER CB C 63.84 0.05 1 649 79 79 SER N N 114.09 0.05 1 650 80 80 GLU H H 7.87 0.02 1 651 80 80 GLU HA H 4.48 0.02 1 652 80 80 GLU HB2 H 2.23 0.02 2 653 80 80 GLU HB3 H 1.80 0.02 2 654 80 80 GLU HG2 H 2.25 0.02 2 655 80 80 GLU HG3 H 2.18 0.02 2 656 80 80 GLU C C 177.05 0.05 1 657 80 80 GLU CA C 56.12 0.05 1 658 80 80 GLU CB C 29.80 0.05 1 659 80 80 GLU CG C 36.20 0.05 1 660 80 80 GLU N N 120.19 0.05 1 661 81 81 GLY H H 8.05 0.02 1 662 81 81 GLY HA2 H 4.00 0.02 2 663 81 81 GLY HA3 H 3.87 0.02 2 664 81 81 GLY C C 174.84 0.05 1 665 81 81 GLY CA C 45.84 0.05 1 666 81 81 GLY N N 108.65 0.05 1 667 82 82 GLY H H 8.25 0.02 1 668 82 82 GLY HA2 H 3.91 0.02 2 669 82 82 GLY HA3 H 3.85 0.02 2 670 82 82 GLY C C 173.31 0.05 1 671 82 82 GLY CA C 44.85 0.05 1 672 82 82 GLY N N 108.64 0.05 1 673 83 83 ASP H H 8.36 0.02 1 674 83 83 ASP HA H 4.58 0.02 1 675 83 83 ASP HB2 H 2.80 0.02 2 676 83 83 ASP HB3 H 2.53 0.02 2 677 83 83 ASP C C 176.94 0.05 1 678 83 83 ASP CA C 53.87 0.05 1 679 83 83 ASP CB C 41.72 0.05 1 680 83 83 ASP N N 121.10 0.05 1 681 84 84 LEU H H 8.79 0.02 1 682 84 84 LEU HA H 4.14 0.02 1 683 84 84 LEU HB2 H 1.60 0.02 1 684 84 84 LEU HB3 H 1.60 0.02 1 685 84 84 LEU C C 176.98 0.05 1 686 84 84 LEU CA C 53.85 0.05 1 687 84 84 LEU CB C 41.73 0.05 1 688 84 84 LEU N N 128.42 0.05 1 689 85 85 GLY H H 8.68 0.02 1 690 85 85 GLY HA2 H 3.88 0.02 2 691 85 85 GLY HA3 H 3.75 0.02 2 692 85 85 GLY C C 176.20 0.05 1 693 85 85 GLY CA C 47.53 0.05 1 694 85 85 GLY N N 111.30 0.05 1 695 86 86 VAL H H 7.79 0.02 1 696 86 86 VAL HA H 3.72 0.02 1 697 86 86 VAL HB H 2.11 0.02 1 698 86 86 VAL C C 179.69 0.05 1 699 86 86 VAL CA C 66.00 0.05 1 700 86 86 VAL CB C 32.05 0.05 1 701 86 86 VAL CG1 C 21.20 0.05 2 702 86 86 VAL CG2 C 22.43 0.05 2 703 86 86 VAL N N 122.90 0.05 1 704 87 87 THR H H 8.15 0.02 1 705 87 87 THR HA H 3.76 0.02 1 706 87 87 THR HB H 4.16 0.02 1 707 87 87 THR C C 176.66 0.05 1 708 87 87 THR CA C 66.27 0.05 1 709 87 87 THR CB C 68.35 0.05 1 710 87 87 THR CG2 C 22.75 0.05 1 711 87 87 THR N N 115.65 0.05 1 712 88 88 THR H H 8.12 0.02 1 713 88 88 THR HA H 3.83 0.02 1 714 88 88 THR HB H 4.23 0.02 1 715 88 88 THR C C 176.20 0.05 1 716 88 88 THR CA C 68.60 0.05 1 717 88 88 THR CB C 68.43 0.05 1 718 88 88 THR CG2 C 21.84 0.05 1 719 88 88 THR N N 124.35 0.05 1 720 89 89 ASN H H 7.80 0.02 1 721 89 89 ASN HA H 4.50 0.02 1 722 89 89 ASN HB2 H 2.90 0.02 1 723 89 89 ASN HB3 H 2.90 0.02 1 724 89 89 ASN C C 176.90 0.05 1 725 89 89 ASN CA C 56.30 0.05 1 726 89 89 ASN CB C 37.67 0.05 1 727 89 89 ASN N N 120.95 0.05 1 728 90 90 ALA H H 7.90 0.02 1 729 90 90 ALA HA H 4.22 0.02 1 730 90 90 ALA C C 180.26 0.05 1 731 90 90 ALA CA C 55.45 0.05 1 732 90 90 ALA CB C 18.77 0.05 1 733 90 90 ALA N N 123.25 0.05 1 734 91 91 ILE H H 8.32 0.02 1 735 91 91 ILE HA H 3.84 0.02 1 736 91 91 ILE HB H 2.29 0.02 1 737 91 91 ILE HG12 H 1.97 0.02 2 738 91 91 ILE HG13 H 1.73 0.02 2 739 91 91 ILE C C 177.71 0.05 1 740 91 91 ILE CA C 64.44 0.05 1 741 91 91 ILE CB C 37.02 0.05 1 742 91 91 ILE CD1 C 13.03 0.05 1 743 91 91 ILE CG1 C 29.53 0.05 1 744 91 91 ILE CG2 C 17.22 0.05 1 745 91 91 ILE N N 118.04 0.05 1 746 92 92 ALA H H 8.44 0.02 1 747 92 92 ALA HA H 4.05 0.02 1 748 92 92 ALA C C 180.52 0.05 1 749 92 92 ALA CA C 56.28 0.05 1 750 92 92 ALA CB C 18.13 0.05 1 751 92 92 ALA N N 122.61 0.05 1 752 93 93 ASP H H 8.68 0.02 1 753 93 93 ASP HA H 4.39 0.02 1 754 93 93 ASP HB2 H 2.89 0.02 2 755 93 93 ASP HB3 H 2.72 0.02 2 756 93 93 ASP C C 179.00 0.05 1 757 93 93 ASP CA C 57.81 0.05 1 758 93 93 ASP CB C 40.12 0.05 1 759 93 93 ASP N N 121.96 0.05 1 760 94 94 ALA H H 8.48 0.02 1 761 94 94 ALA HA H 4.11 0.02 1 762 94 94 ALA C C 179.90 0.05 1 763 94 94 ALA CA C 55.11 0.05 1 764 94 94 ALA CB C 18.02 0.05 1 765 94 94 ALA N N 124.42 0.05 1 766 95 95 LEU H H 9.01 0.02 1 767 95 95 LEU HA H 4.05 0.02 1 768 95 95 LEU HB2 H 2.37 0.02 2 769 95 95 LEU HB3 H 1.53 0.02 2 770 95 95 LEU HG H 1.47 0.02 1 771 95 95 LEU C C 179.88 0.05 1 772 95 95 LEU CA C 58.05 0.05 1 773 95 95 LEU CB C 38.35 0.05 1 774 95 95 LEU N N 118.88 0.05 1 775 96 96 THR H H 6.96 0.02 1 776 96 96 THR HB H 3.90 0.02 1 777 96 96 THR C C 174.30 0.05 1 778 96 96 THR CA C 62.90 0.05 1 779 96 96 THR CB C 67.39 0.05 1 780 96 96 THR CG2 C 18.04 0.05 1 781 97 97 SER H H 8.11 0.02 1 782 97 97 SER HA H 4.49 0.02 1 783 97 97 SER HB2 H 4.58 0.02 2 784 97 97 SER HB3 H 3.88 0.02 2 785 97 97 SER C C 177.20 0.05 1 786 97 97 SER CA C 61.48 0.05 1 787 97 97 SER CB C 62.53 0.05 1 788 97 97 SER N N 120.66 0.05 1 789 98 98 ALA H H 8.14 0.02 1 790 98 98 ALA HA H 4.10 0.02 1 791 98 98 ALA C C 181.24 0.05 1 792 98 98 ALA CA C 55.16 0.05 1 793 98 98 ALA CB C 18.12 0.05 1 794 98 98 ALA N N 123.22 0.05 1 795 99 99 PHE H H 8.50 0.02 1 796 99 99 PHE HA H 4.27 0.02 1 797 99 99 PHE HB2 H 3.23 0.02 2 798 99 99 PHE HB3 H 2.95 0.02 2 799 99 99 PHE HD1 H 7.47 0.02 1 800 99 99 PHE HD2 H 7.47 0.02 1 801 99 99 PHE C C 178.97 0.05 1 802 99 99 PHE CA C 64.07 0.05 1 803 99 99 PHE CB C 39.12 0.05 1 804 99 99 PHE N N 118.00 0.05 1 805 100 100 TYR H H 8.40 0.02 1 806 100 100 TYR HB2 H 3.10 0.02 1 807 100 100 TYR HB3 H 3.10 0.02 1 808 100 100 TYR C C 178.24 0.05 1 809 100 100 TYR CA C 62.37 0.05 1 810 100 100 TYR CB C 37.28 0.05 1 811 100 100 TYR N N 120.54 0.05 1 812 101 101 GLN H H 8.35 0.02 1 813 101 101 GLN HA H 4.08 0.02 1 814 101 101 GLN HB2 H 2.21 0.02 1 815 101 101 GLN HB3 H 2.21 0.02 1 816 101 101 GLN C C 176.57 0.05 1 817 101 101 GLN CA C 57.74 0.05 1 818 101 101 GLN CB C 29.74 0.05 1 819 101 101 GLN CG C 34.58 0.05 1 820 101 101 GLN N N 114.82 0.05 1 821 102 102 THR H H 7.55 0.02 1 822 102 102 THR HA H 4.41 0.02 1 823 102 102 THR HB H 4.29 0.02 1 824 102 102 THR C C 175.68 0.05 1 825 102 102 THR CA C 62.18 0.05 1 826 102 102 THR CB C 70.10 0.05 1 827 102 102 THR CG2 C 21.75 0.05 1 828 102 102 THR N N 108.63 0.05 1 829 103 103 THR H H 8.59 0.02 1 830 103 103 THR HA H 4.41 0.02 1 831 103 103 THR HB H 4.35 0.02 1 832 103 103 THR C C 176.35 0.05 1 833 103 103 THR CA C 62.27 0.05 1 834 103 103 THR CB C 70.34 0.05 1 835 103 103 THR CG2 C 22.18 0.05 1 836 103 103 THR N N 112.26 0.05 1 837 104 104 GLY H H 8.41 0.02 1 838 104 104 GLY HA2 H 4.30 0.02 2 839 104 104 GLY HA3 H 3.86 0.02 2 840 104 104 GLY C C 172.80 0.05 1 841 104 104 GLY CA C 45.50 0.05 1 842 104 104 GLY N N 109.36 0.05 1 843 105 105 VAL H H 7.66 0.02 1 844 105 105 VAL HA H 3.83 0.02 1 845 105 105 VAL HB H 1.72 0.02 1 846 105 105 VAL C C 174.79 0.05 1 847 105 105 VAL CA C 60.75 0.05 1 848 105 105 VAL CB C 34.81 0.05 1 849 105 105 VAL CG1 C 20.33 0.05 2 850 105 105 VAL CG2 C 20.98 0.05 2 851 105 105 VAL N N 119.60 0.05 1 852 106 106 VAL H H 8.49 0.02 1 853 106 106 VAL HA H 3.01 0.02 1 854 106 106 VAL HB H 1.83 0.02 1 855 106 106 VAL C C 175.80 0.05 1 856 106 106 VAL CA C 63.60 0.05 1 857 106 106 VAL CB C 32.44 0.05 1 858 106 106 VAL CG1 C 21.60 0.05 2 859 106 106 VAL CG2 C 22.70 0.05 2 860 106 106 VAL N N 125.54 0.05 1 861 107 107 ASN H H 8.62 0.02 1 862 107 107 ASN HA H 3.96 0.02 1 863 107 107 ASN HB2 H 3.03 0.02 2 864 107 107 ASN HB3 H 1.82 0.02 2 865 107 107 ASN C C 178.41 0.05 1 866 107 107 ASN CA C 65.26 0.05 1 867 107 107 ASN CB C 37.61 0.05 1 868 107 107 ASN N N 120.41 0.05 1 869 108 108 SER H H 7.76 0.02 1 870 108 108 SER HA H 4.09 0.02 1 871 108 108 SER HB2 H 4.52 0.02 2 872 108 108 SER HB3 H 3.91 0.02 2 873 108 108 SER C C 177.16 0.05 1 874 108 108 SER CA C 61.52 0.05 1 875 108 108 SER CB C 62.59 0.05 1 876 108 108 SER N N 114.56 0.05 1 877 109 109 ARG H H 7.57 0.02 1 878 109 109 ARG HA H 4.06 0.02 1 879 109 109 ARG HB2 H 2.04 0.02 1 880 109 109 ARG HB3 H 2.04 0.02 1 881 109 109 ARG C C 178.64 0.05 1 882 109 109 ARG CA C 59.17 0.05 1 883 109 109 ARG CB C 33.09 0.05 1 884 109 109 ARG N N 123.99 0.05 1 885 110 110 PHE H H 7.91 0.02 1 886 110 110 PHE HA H 4.05 0.02 1 887 110 110 PHE HB2 H 1.85 0.02 2 888 110 110 PHE HB3 H 1.70 0.02 2 889 110 110 PHE C C 177.74 0.05 1 890 110 110 PHE CA C 59.80 0.05 1 891 110 110 PHE CB C 39.31 0.05 1 892 110 110 PHE N N 118.60 0.05 1 893 111 111 ILE H H 7.55 0.02 1 894 111 111 ILE HA H 3.50 0.02 1 895 111 111 ILE HB H 1.92 0.02 1 896 111 111 ILE HG12 H 2.08 0.02 2 897 111 111 ILE HG13 H 1.25 0.02 2 898 111 111 ILE C C 177.53 0.05 1 899 111 111 ILE CA C 66.03 0.05 1 900 111 111 ILE CB C 37.55 0.05 1 901 111 111 ILE CD1 C 14.26 0.05 1 902 111 111 ILE CG1 C 29.94 0.05 1 903 111 111 ILE CG2 C 17.22 0.05 1 904 111 111 ILE N N 116.69 0.05 1 905 112 112 SER H H 8.20 0.02 1 906 112 112 SER HA H 4.01 0.02 1 907 112 112 SER HB2 H 3.98 0.02 1 908 112 112 SER HB3 H 3.98 0.02 1 909 112 112 SER C C 177.32 0.05 1 910 112 112 SER CA C 62.30 0.05 1 911 112 112 SER CB C 63.78 0.05 1 912 112 112 SER N N 115.11 0.05 1 913 113 113 GLU H H 8.35 0.02 1 914 113 113 GLU HA H 3.98 0.02 1 915 113 113 GLU HB2 H 2.14 0.02 1 916 113 113 GLU HB3 H 2.14 0.02 1 917 113 113 GLU HG2 H 2.33 0.02 1 918 113 113 GLU HG3 H 2.33 0.02 1 919 113 113 GLU C C 179.24 0.05 1 920 113 113 GLU CA C 59.45 0.05 1 921 113 113 GLU CB C 28.98 0.05 1 922 113 113 GLU CG C 36.01 0.05 1 923 113 113 GLU N N 122.68 0.05 1 924 114 114 ILE H H 8.16 0.02 1 925 114 114 ILE HA H 3.63 0.02 1 926 114 114 ILE HB H 1.85 0.02 1 927 114 114 ILE HG12 H 1.05 0.02 2 928 114 114 ILE HG13 H 1.00 0.02 2 929 114 114 ILE C C 178.00 0.05 1 930 114 114 ILE CA C 63.96 0.05 1 931 114 114 ILE CB C 35.38 0.05 1 932 114 114 ILE CD1 C 11.53 0.05 1 933 114 114 ILE CG1 C 29.43 0.05 1 934 114 114 ILE CG2 C 18.09 0.05 1 935 114 114 ILE N N 119.94 0.05 1 936 115 115 ARG H H 8.50 0.02 1 937 115 115 ARG HA H 3.72 0.02 1 938 115 115 ARG HB2 H 1.97 0.02 1 939 115 115 ARG HB3 H 1.97 0.02 1 940 115 115 ARG HD2 H 3.20 0.02 1 941 115 115 ARG HD3 H 3.20 0.02 1 942 115 115 ARG C C 179.56 0.05 1 943 115 115 ARG CA C 61.09 0.05 1 944 115 115 ARG CB C 30.32 0.05 1 945 115 115 ARG CD C 43.79 0.05 1 946 115 115 ARG CG C 28.53 0.05 1 947 115 115 ARG N N 119.33 0.05 1 948 116 116 SER H H 7.92 0.02 1 949 116 116 SER HA H 4.15 0.02 1 950 116 116 SER HB2 H 4.08 0.02 2 951 116 116 SER HB3 H 3.93 0.02 2 952 116 116 SER C C 177.17 0.05 1 953 116 116 SER CA C 61.58 0.05 1 954 116 116 SER CB C 62.64 0.05 1 955 116 116 SER N N 115.14 0.05 1 956 117 117 LEU H H 8.24 0.02 1 957 117 117 LEU HA H 3.96 0.02 1 958 117 117 LEU HB2 H 1.82 0.02 1 959 117 117 LEU HB3 H 1.82 0.02 1 960 117 117 LEU HG H 1.50 0.02 1 961 117 117 LEU C C 175.30 0.05 1 962 117 117 LEU CA C 62.70 0.05 1 963 117 117 LEU CB C 37.60 0.05 1 964 117 117 LEU CG C 27.81 0.05 1 965 117 117 LEU N N 123.25 0.05 1 966 118 118 ILE H H 8.57 0.02 1 967 118 118 ILE HA H 3.58 0.02 1 968 118 118 ILE HB H 1.96 0.02 1 969 118 118 ILE HG12 H 1.86 0.02 2 970 118 118 ILE HG13 H 1.81 0.02 2 971 118 118 ILE C C 177.76 0.05 1 972 118 118 ILE CA C 66.40 0.05 1 973 118 118 ILE CB C 37.64 0.05 1 974 118 118 ILE CD1 C 15.20 0.05 1 975 118 118 ILE CG1 C 29.73 0.05 1 976 118 118 ILE CG2 C 17.02 0.05 1 977 118 118 ILE N N 119.27 0.05 1 978 119 119 GLY H H 7.57 0.02 1 979 119 119 GLY C C 175.97 0.05 1 980 119 119 GLY CA C 47.29 0.05 1 981 119 119 GLY N N 104.26 0.05 1 982 120 120 MET H H 7.67 0.02 1 983 120 120 MET HA H 4.14 0.02 1 984 120 120 MET HB2 H 2.00 0.02 1 985 120 120 MET HB3 H 2.00 0.02 1 986 120 120 MET HG2 H 2.54 0.02 2 987 120 120 MET HG3 H 2.33 0.02 2 988 120 120 MET C C 178.97 0.05 1 989 120 120 MET CA C 58.43 0.05 1 990 120 120 MET CB C 32.47 0.05 1 991 120 120 MET CE C 16.78 0.05 1 992 120 120 MET CG C 31.84 0.05 1 993 120 120 MET N N 120.77 0.05 1 994 121 121 PHE H H 8.38 0.02 1 995 121 121 PHE HA H 4.39 0.02 1 996 121 121 PHE HB2 H 3.25 0.02 2 997 121 121 PHE HB3 H 2.88 0.02 2 998 121 121 PHE HD1 H 7.16 0.02 1 999 121 121 PHE HD2 H 7.16 0.02 1 1000 121 121 PHE C C 178.14 0.05 1 1001 121 121 PHE CA C 60.50 0.05 1 1002 121 121 PHE CB C 38.59 0.05 1 1003 121 121 PHE N N 119.33 0.05 1 1004 122 122 ALA H H 8.39 0.02 1 1005 122 122 ALA HA H 4.18 0.02 1 1006 122 122 ALA C C 178.82 0.05 1 1007 122 122 ALA CA C 54.08 0.05 1 1008 122 122 ALA CB C 19.12 0.05 1 1009 122 122 ALA N N 122.01 0.05 1 1010 123 123 GLN H H 7.75 0.02 1 1011 123 123 GLN HA H 4.17 0.02 1 1012 123 123 GLN HB2 H 2.10 0.02 1 1013 123 123 GLN HB3 H 2.10 0.02 1 1014 123 123 GLN C C 176.68 0.05 1 1015 123 123 GLN CA C 56.93 0.05 1 1016 123 123 GLN CB C 29.00 0.05 1 1017 123 123 GLN CG C 33.93 0.05 1 1018 123 123 GLN N N 117.12 0.05 1 1019 124 124 ALA H H 7.90 0.02 1 1020 124 124 ALA HA H 4.24 0.02 1 1021 124 124 ALA C C 178.44 0.05 1 1022 124 124 ALA CA C 53.50 0.05 1 1023 124 124 ALA CB C 18.95 0.05 1 1024 124 124 ALA N N 123.11 0.05 1 1025 125 125 SER H H 8.04 0.02 1 1026 125 125 SER HA H 4.36 0.02 1 1027 125 125 SER HB2 H 4.25 0.02 2 1028 125 125 SER HB3 H 3.88 0.02 2 1029 125 125 SER C C 174.81 0.05 1 1030 125 125 SER CA C 58.92 0.05 1 1031 125 125 SER CB C 63.67 0.05 1 1032 125 125 SER N N 113.88 0.05 1 1033 126 126 ALA H H 8.02 0.02 1 1034 126 126 ALA HA H 4.27 0.02 1 1035 126 126 ALA C C 177.63 0.05 1 1036 126 126 ALA CA C 52.99 0.05 1 1037 126 126 ALA CB C 19.12 0.05 1 1038 126 126 ALA N N 125.05 0.05 1 1039 127 127 ASN H H 8.13 0.02 1 1040 127 127 ASN HA H 4.63 0.02 1 1041 127 127 ASN HB2 H 2.83 0.02 2 1042 127 127 ASN HB3 H 2.72 0.02 2 1043 127 127 ASN C C 174.97 0.05 1 1044 127 127 ASN CA C 53.45 0.05 1 1045 127 127 ASN CB C 39.10 0.05 1 1046 127 127 ASN N N 116.95 0.05 1 1047 128 128 ASP H H 8.12 0.02 1 1048 128 128 ASP HA H 4.55 0.02 1 1049 128 128 ASP HB2 H 2.67 0.02 2 1050 128 128 ASP HB3 H 2.59 0.02 2 1051 128 128 ASP C C 176.24 0.05 1 1052 128 128 ASP CA C 54.51 0.05 1 1053 128 128 ASP CB C 40.98 0.05 1 1054 128 128 ASP N N 120.66 0.05 1 1055 129 129 VAL H H 7.84 0.02 1 1056 129 129 VAL HA H 3.94 0.02 1 1057 129 129 VAL HB H 1.92 0.02 1 1058 129 129 VAL C C 175.96 0.05 1 1059 129 129 VAL CA C 62.68 0.05 1 1060 129 129 VAL CB C 32.47 0.05 1 1061 129 129 VAL CG1 C 20.20 0.05 2 1062 129 129 VAL CG2 C 21.30 0.05 2 1063 129 129 VAL N N 119.40 0.05 1 1064 130 130 TYR H H 8.11 0.02 1 1065 130 130 TYR HA H 3.98 0.02 1 1066 130 130 TYR HB2 H 2.91 0.02 1 1067 130 130 TYR HB3 H 2.91 0.02 1 1068 130 130 TYR C C 175.32 0.05 1 1069 130 130 TYR CA C 57.70 0.05 1 1070 130 130 TYR CB C 38.58 0.05 1 1071 130 130 TYR N N 122.84 0.05 1 1072 131 131 ALA H H 7.95 0.02 1 1073 131 131 ALA HA H 4.32 0.02 1 1074 131 131 ALA C C 176.50 0.05 1 1075 131 131 ALA CA C 52.38 0.05 1 1076 131 131 ALA CB C 19.55 0.05 1 1077 131 131 ALA N N 126.00 0.05 1 1078 132 132 SER H H 7.78 0.02 1 1079 132 132 SER HA H 4.18 0.02 1 1080 132 132 SER HB2 H 3.82 0.02 1 1081 132 132 SER HB3 H 3.82 0.02 1 1082 132 132 SER C C 178.75 0.05 1 1083 132 132 SER CA C 60.01 0.05 1 1084 132 132 SER CB C 64.91 0.05 1 1085 132 132 SER N N 121.10 0.05 1 stop_ save_