data_30156 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR-derived structure of calmodulin bound with ER alpha peptides ; _BMRB_accession_number 30156 _BMRB_flat_file_name bmr30156.str _Entry_type original _Submission_date 2016-08-16 _Accession_date 2016-08-16 _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 Zhang Y. . . 2 Ames J. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 506 "13C chemical shifts" 437 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-09 original BMRB . stop_ _Original_release_date 2016-11-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR-derived structure of calmodulin bound with ER alpha peptides ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Y. . . 2 Ames J. B. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calmodulin, Estrogen receptor peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_2 'entity_2, 2' $entity_2 'CALCIUM ION, 1' $entity_CA 'CALCIUM ION, 2' $entity_CA 'CALCIUM ION, 3' $entity_CA 'CALCIUM ION, 4' $entity_CA stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calmodulin _Molecular_mass 16721.350 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 GLN 4 4 LEU 5 5 THR 6 6 GLU 7 7 GLU 8 8 GLN 9 9 ILE 10 10 ALA 11 11 GLU 12 12 PHE 13 13 LYS 14 14 GLU 15 15 ALA 16 16 PHE 17 17 SER 18 18 LEU 19 19 PHE 20 20 ASP 21 21 LYS 22 22 ASP 23 23 GLY 24 24 ASP 25 25 GLY 26 26 THR 27 27 ILE 28 28 THR 29 29 THR 30 30 LYS 31 31 GLU 32 32 LEU 33 33 GLY 34 34 THR 35 35 VAL 36 36 MET 37 37 ARG 38 38 SER 39 39 LEU 40 40 GLY 41 41 GLN 42 42 ASN 43 43 PRO 44 44 THR 45 45 GLU 46 46 ALA 47 47 GLU 48 48 LEU 49 49 GLN 50 50 ASP 51 51 MET 52 52 ILE 53 53 ASN 54 54 GLU 55 55 VAL 56 56 ASP 57 57 ALA 58 58 ASP 59 59 GLY 60 60 ASN 61 61 GLY 62 62 THR 63 63 ILE 64 64 ASP 65 65 PHE 66 66 PRO 67 67 GLU 68 68 PHE 69 69 LEU 70 70 THR 71 71 MET 72 72 MET 73 73 ALA 74 74 ARG 75 75 LYS 76 76 MET 77 77 LYS 78 78 ASP 79 79 THR 80 80 ASP 81 81 SER 82 82 GLU 83 83 GLU 84 84 GLU 85 85 ILE 86 86 ARG 87 87 GLU 88 88 ALA 89 89 PHE 90 90 ARG 91 91 VAL 92 92 PHE 93 93 ASP 94 94 LYS 95 95 ASP 96 96 GLY 97 97 ASN 98 98 GLY 99 99 TYR 100 100 ILE 101 101 SER 102 102 ALA 103 103 ALA 104 104 GLU 105 105 LEU 106 106 ARG 107 107 HIS 108 108 VAL 109 109 MET 110 110 THR 111 111 ASN 112 112 LEU 113 113 GLY 114 114 GLU 115 115 LYS 116 116 LEU 117 117 THR 118 118 ASP 119 119 GLU 120 120 GLU 121 121 VAL 122 122 ASP 123 123 GLU 124 124 MET 125 125 ILE 126 126 ARG 127 127 GLU 128 128 ALA 129 129 ASP 130 130 ILE 131 131 ASP 132 132 GLY 133 133 ASP 134 134 GLY 135 135 GLN 136 136 VAL 137 137 ASN 138 138 TYR 139 139 GLU 140 140 GLU 141 141 PHE 142 142 VAL 143 143 GLN 144 144 MET 145 145 MET 146 146 THR 147 147 ALA 148 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Estrogen receptor peptide' _Molecular_mass 2202.645 _Mol_thiol_state 'not present' _Details . _Residue_count 19 _Mol_residue_sequence ; RAANLWPSPLMIKRSKKNS ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ALA 3 ALA 4 ASN 5 LEU 6 TRP 7 PRO 8 SER 9 PRO 10 LEU 11 MET 12 ILE 13 LYS 14 ARG 15 SER 16 LYS 17 LYS 18 ASN 19 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'African clawed frog' 8355 Eukaryota Metazoa Xenopus laevis 'calm1, calm2' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'ESR1, ESR, NR3A1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 15N] 15N-labeled CaM/ERalpha, 0.6 mM [U-99% 13C; U-99% 15N] 13C/15N-CaM/ERalpha, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-99% 13C; U-99% 15N]' $entity_1 1 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' Tris-d11 20 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 1 _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 1 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.309 0.000 1 2 1 1 ALA HB H 1.388 0.000 1 3 1 1 ALA C C 177.062 0.000 1 4 1 1 ALA CA C 52.983 0.000 1 5 1 1 ALA CB C 19.136 0.000 1 6 2 2 ASP H H 8.282 0.001 1 7 2 2 ASP HA H 4.643 0.000 1 8 2 2 ASP HB2 H 2.594 0.000 1 9 2 2 ASP C C 175.608 0.000 1 10 2 2 ASP CA C 54.703 0.002 1 11 2 2 ASP CB C 41.273 0.250 1 12 2 2 ASP N N 118.353 0.039 1 13 3 3 GLN H H 8.317 0.007 1 14 3 3 GLN HA H 4.385 0.000 1 15 3 3 GLN HB2 H 2.043 0.000 1 16 3 3 GLN C C 175.598 0.000 1 17 3 3 GLN CA C 55.646 0.063 1 18 3 3 GLN CB C 29.822 0.011 1 19 3 3 GLN N N 119.874 0.068 1 20 4 4 LEU H H 8.239 0.001 1 21 4 4 LEU HA H 4.674 0.000 1 22 4 4 LEU HB2 H 1.697 0.000 2 23 4 4 LEU C C 177.528 0.000 1 24 4 4 LEU CA C 54.522 0.003 1 25 4 4 LEU CB C 43.660 0.023 1 26 4 4 LEU N N 123.188 0.047 1 27 5 5 THR H H 8.619 0.018 1 28 5 5 THR HA H 4.774 0.000 1 29 5 5 THR HB H 4.476 0.000 1 30 5 5 THR C C 175.522 0.000 1 31 5 5 THR CA C 60.483 0.038 1 32 5 5 THR CB C 71.208 0.045 1 33 5 5 THR N N 112.893 0.045 1 34 6 6 GLU H H 9.004 0.003 1 35 6 6 GLU HA H 3.988 0.000 1 36 6 6 GLU HB2 H 2.050 0.000 2 37 6 6 GLU C C 179.461 0.000 1 38 6 6 GLU CA C 60.227 0.035 1 39 6 6 GLU CB C 29.250 0.011 1 40 6 6 GLU N N 120.588 0.027 1 41 7 7 GLU H H 8.689 0.006 1 42 7 7 GLU CA C 60.059 0.061 1 43 7 7 GLU CB C 29.226 0.041 1 44 7 7 GLU N N 119.387 0.034 1 45 8 8 GLN H H 7.692 0.013 1 46 8 8 GLN HA H 3.889 0.000 1 47 8 8 GLN HB2 H 2.394 0.000 2 48 8 8 GLN C C 178.218 0.000 1 49 8 8 GLN CA C 58.653 0.024 1 50 8 8 GLN CB C 29.186 0.001 1 51 8 8 GLN N N 120.306 0.100 1 52 9 9 ILE H H 8.338 0.007 1 53 9 9 ILE HA H 3.700 0.017 1 54 9 9 ILE HB H 2.016 0.000 1 55 9 9 ILE HD1 H 0.897 0.003 1 56 9 9 ILE C C 177.873 0.000 1 57 9 9 ILE CA C 66.280 0.011 1 58 9 9 ILE CB C 37.731 0.010 1 59 9 9 ILE CD1 C 12.957 0.127 1 60 9 9 ILE N N 119.429 0.051 1 61 10 10 ALA H H 8.041 0.015 1 62 10 10 ALA HA H 4.120 0.000 1 63 10 10 ALA HB H 1.517 0.000 1 64 10 10 ALA C C 181.045 0.000 1 65 10 10 ALA CA C 55.657 0.033 1 66 10 10 ALA CB C 17.942 0.005 1 67 10 10 ALA N N 121.340 0.010 1 68 11 11 GLU H H 7.801 0.008 1 69 11 11 GLU HA H 4.202 0.000 1 70 11 11 GLU HB2 H 2.035 0.000 2 71 11 11 GLU C C 180.315 0.000 1 72 11 11 GLU CA C 59.653 0.018 1 73 11 11 GLU CB C 29.305 0.002 1 74 11 11 GLU N N 119.799 0.087 1 75 12 12 PHE H H 8.543 0.009 1 76 12 12 PHE HA H 5.041 0.000 1 77 12 12 PHE HB2 H 3.566 0.000 2 78 12 12 PHE C C 178.843 0.000 1 79 12 12 PHE CA C 59.380 0.212 1 80 12 12 PHE CB C 37.710 0.012 1 81 12 12 PHE N N 119.894 0.046 1 82 13 13 LYS H H 9.222 0.018 1 83 13 13 LYS HA H 4.025 0.000 1 84 13 13 LYS HB2 H 1.940 0.000 2 85 13 13 LYS C C 179.328 0.000 1 86 13 13 LYS CA C 60.142 0.013 1 87 13 13 LYS CB C 32.005 0.053 1 88 13 13 LYS N N 123.851 0.159 1 89 14 14 GLU H H 7.935 0.044 1 90 14 14 GLU HA H 4.145 0.000 1 91 14 14 GLU HB2 H 2.239 0.000 2 92 14 14 GLU C C 179.717 0.000 1 93 14 14 GLU CA C 59.653 0.018 1 94 14 14 GLU CB C 29.244 0.005 1 95 14 14 GLU N N 120.837 0.164 1 96 15 15 ALA H H 8.124 0.040 1 97 15 15 ALA HA H 4.266 0.000 1 98 15 15 ALA HB H 2.053 0.000 1 99 15 15 ALA C C 178.730 0.000 1 100 15 15 ALA CA C 55.567 0.012 1 101 15 15 ALA CB C 18.345 0.002 1 102 15 15 ALA N N 121.965 0.209 1 103 16 16 PHE H H 8.814 0.002 1 104 16 16 PHE HA H 3.336 0.000 1 105 16 16 PHE HB2 H 3.012 0.000 2 106 16 16 PHE C C 177.841 0.000 1 107 16 16 PHE CA C 62.297 0.031 1 108 16 16 PHE CB C 39.690 0.013 1 109 16 16 PHE N N 119.065 0.079 1 110 17 17 SER H H 8.057 0.052 1 111 17 17 SER HA H 4.109 0.000 1 112 17 17 SER C C 174.544 0.000 1 113 17 17 SER CA C 61.519 0.090 1 114 17 17 SER CB C 63.450 0.019 1 115 17 17 SER N N 113.528 0.361 1 116 18 18 LEU H H 7.459 0.001 1 117 18 18 LEU HA H 4.009 0.000 1 118 18 18 LEU HB2 H 1.838 0.000 2 119 18 18 LEU C C 177.652 0.000 1 120 18 18 LEU CA C 57.144 0.078 1 121 18 18 LEU CB C 41.525 0.024 1 122 18 18 LEU N N 120.399 0.198 1 123 19 19 PHE H H 7.214 0.045 1 124 19 19 PHE HA H 4.212 0.000 1 125 19 19 PHE HB2 H 2.713 0.000 1 126 19 19 PHE C C 176.504 0.000 1 127 19 19 PHE CA C 59.545 0.043 1 128 19 19 PHE CB C 41.844 0.080 1 129 19 19 PHE N N 113.920 0.450 1 130 20 20 ASP H H 7.755 0.020 1 131 20 20 ASP HA H 4.571 0.000 1 132 20 20 ASP HB2 H 2.348 0.000 2 133 20 20 ASP HB3 H 1.506 0.000 2 134 20 20 ASP C C 177.028 0.000 1 135 20 20 ASP CA C 52.530 0.026 1 136 20 20 ASP CB C 39.312 0.018 1 137 20 20 ASP N N 116.751 0.339 1 138 21 21 LYS H H 7.682 0.002 1 139 21 21 LYS HA H 3.996 0.000 1 140 21 21 LYS HB2 H 1.928 0.000 2 141 21 21 LYS C C 178.244 0.000 1 142 21 21 LYS CA C 58.347 0.019 1 143 21 21 LYS CB C 32.531 0.019 1 144 21 21 LYS N N 124.330 0.058 1 145 22 22 ASP H H 8.140 0.016 1 146 22 22 ASP HA H 4.614 0.000 1 147 22 22 ASP HB2 H 3.086 0.000 2 148 22 22 ASP HB3 H 2.634 0.000 2 149 22 22 ASP C C 177.747 0.000 1 150 22 22 ASP CA C 52.956 0.020 1 151 22 22 ASP CB C 39.686 0.007 1 152 22 22 ASP N N 114.136 0.055 1 153 23 23 GLY H H 7.693 0.006 1 154 23 23 GLY HA2 H 3.903 0.000 1 155 23 23 GLY C C 175.198 0.000 1 156 23 23 GLY CA C 47.330 0.018 1 157 23 23 GLY N N 109.287 0.029 1 158 24 24 ASP H H 8.473 0.036 1 159 24 24 ASP HA H 4.539 0.000 1 160 24 24 ASP HB2 H 3.076 0.000 2 161 24 24 ASP HB3 H 2.490 0.000 2 162 24 24 ASP C C 177.397 0.000 1 163 24 24 ASP CA C 53.910 0.046 1 164 24 24 ASP CB C 40.518 0.000 1 165 24 24 ASP N N 120.914 0.120 1 166 25 25 GLY H H 10.580 0.013 1 167 25 25 GLY HA2 H 4.420 0.000 2 168 25 25 GLY HA3 H 3.754 0.000 2 169 25 25 GLY C C 173.922 0.000 1 170 25 25 GLY CA C 45.506 0.005 1 171 25 25 GLY N N 112.958 0.117 1 172 26 26 THR H H 8.232 0.035 1 173 26 26 THR HA H 5.424 0.000 1 174 26 26 THR HB H 3.884 0.000 1 175 26 26 THR C C 173.267 0.000 1 176 26 26 THR CA C 59.715 0.019 1 177 26 26 THR CB C 72.797 0.036 1 178 26 26 THR N N 112.281 0.243 1 179 27 27 ILE H H 9.959 0.070 1 180 27 27 ILE HA H 4.881 0.016 1 181 27 27 ILE HB H 1.896 0.022 1 182 27 27 ILE HG12 H 0.278 0.000 1 183 27 27 ILE HG2 H 1.051 0.001 1 184 27 27 ILE HD1 H 0.458 0.002 1 185 27 27 ILE C C 176.237 0.000 1 186 27 27 ILE CA C 61.331 0.034 1 187 27 27 ILE CB C 40.282 0.073 1 188 27 27 ILE CG2 C 17.621 0.022 1 189 27 27 ILE CD1 C 15.952 0.021 1 190 27 27 ILE N N 126.885 0.065 1 191 28 28 THR H H 8.385 0.042 1 192 28 28 THR HA H 4.890 0.000 1 193 28 28 THR C C 176.604 0.000 1 194 28 28 THR CA C 59.423 0.022 1 195 28 28 THR CB C 72.619 0.029 1 196 28 28 THR N N 116.357 0.078 1 197 29 29 THR H H 9.113 0.021 1 198 29 29 THR HA H 4.193 0.000 1 199 29 29 THR HB H 3.761 0.000 1 200 29 29 THR C C 177.097 0.000 1 201 29 29 THR CA C 66.398 0.012 1 202 29 29 THR CB C 68.041 0.048 1 203 29 29 THR N N 113.057 0.071 1 204 30 30 LYS H H 7.640 0.013 1 205 30 30 LYS HA H 4.113 0.000 1 206 30 30 LYS HB2 H 1.843 0.000 2 207 30 30 LYS C C 179.986 0.000 1 208 30 30 LYS CA C 59.206 0.025 1 209 30 30 LYS CB C 32.547 0.005 1 210 30 30 LYS N N 120.493 0.059 1 211 31 31 GLU H H 7.691 0.017 1 212 31 31 GLU HA H 4.011 0.000 1 213 31 31 GLU HB2 H 2.781 0.000 2 214 31 31 GLU HB3 H 2.436 0.000 2 215 31 31 GLU C C 179.260 0.000 1 216 31 31 GLU CA C 59.659 0.052 1 217 31 31 GLU CB C 29.615 0.034 1 218 31 31 GLU N N 121.777 0.125 1 219 32 32 LEU H H 8.598 0.032 1 220 32 32 LEU HA H 4.097 0.000 1 221 32 32 LEU HB2 H 1.814 0.000 2 222 32 32 LEU HB3 H 1.228 0.000 2 223 32 32 LEU C C 178.925 0.000 1 224 32 32 LEU CA C 58.415 0.017 1 225 32 32 LEU CB C 42.110 0.017 1 226 32 32 LEU N N 120.759 0.065 1 227 33 33 GLY H H 8.713 0.034 1 228 33 33 GLY HA2 H 3.930 0.000 2 229 33 33 GLY HA3 H 3.517 0.000 2 230 33 33 GLY C C 175.129 0.000 1 231 33 33 GLY CA C 48.737 0.013 1 232 33 33 GLY N N 106.058 0.216 1 233 34 34 THR H H 7.952 0.027 1 234 34 34 THR HA H 4.378 0.000 1 235 34 34 THR HB H 3.937 0.000 1 236 34 34 THR C C 177.207 0.000 1 237 34 34 THR CA C 66.996 0.062 1 238 34 34 THR CB C 68.702 0.031 1 239 34 34 THR N N 118.273 0.136 1 240 35 35 VAL H H 7.741 0.034 1 241 35 35 VAL HA H 3.633 0.015 1 242 35 35 VAL HB H 2.069 0.005 1 243 35 35 VAL HG1 H 0.510 0.003 1 244 35 35 VAL HG2 H 0.859 0.001 1 245 35 35 VAL C C 179.220 0.000 1 246 35 35 VAL CA C 66.575 0.024 1 247 35 35 VAL CB C 31.478 0.008 1 248 35 35 VAL CG1 C 20.749 0.014 1 249 35 35 VAL CG2 C 23.306 0.000 1 250 35 35 VAL N N 122.403 0.083 1 251 36 36 MET H H 8.567 0.046 1 252 36 36 MET CA C 59.070 0.000 1 253 36 36 MET CB C 30.882 0.000 1 254 36 36 MET N N 118.423 0.042 1 255 37 37 ARG H H 8.460 0.000 1 256 37 37 ARG HA H 4.785 0.000 1 257 37 37 ARG C C 181.369 0.000 1 258 37 37 ARG CA C 59.174 0.000 1 259 37 37 ARG CB C 29.871 0.000 1 260 37 37 ARG N N 119.052 0.000 1 261 38 38 SER H H 7.970 0.003 1 262 38 38 SER C C 174.815 0.000 1 263 38 38 SER CA C 61.436 0.000 1 264 38 38 SER CB C 62.762 0.000 1 265 38 38 SER N N 119.036 0.240 1 266 39 39 LEU H H 7.383 0.007 1 267 39 39 LEU HA H 4.461 0.000 1 268 39 39 LEU HB2 H 1.844 0.000 2 269 39 39 LEU C C 177.327 0.000 1 270 39 39 LEU CA C 54.584 0.000 1 271 39 39 LEU CB C 41.993 0.000 1 272 39 39 LEU N N 120.568 0.026 1 273 40 40 GLY H H 7.883 0.004 1 274 40 40 GLY HA2 H 4.247 0.000 2 275 40 40 GLY HA3 H 3.796 0.000 2 276 40 40 GLY C C 174.334 0.000 1 277 40 40 GLY CA C 45.643 0.010 1 278 40 40 GLY N N 106.867 0.044 1 279 41 41 GLN H H 7.767 0.017 1 280 41 41 GLN HA H 4.500 0.000 1 281 41 41 GLN HB2 H 2.124 0.000 2 282 41 41 GLN HB3 H 1.593 0.000 2 283 41 41 GLN C C 174.078 0.000 1 284 41 41 GLN CA C 54.509 0.024 1 285 41 41 GLN CB C 30.713 0.008 1 286 41 41 GLN N N 118.244 0.087 1 287 42 42 ASN H H 8.667 0.001 1 288 42 42 ASN CA C 51.281 0.000 1 289 42 42 ASN CB C 39.311 0.000 1 290 42 42 ASN N N 116.434 0.016 1 291 43 43 PRO HA H 4.745 0.000 1 292 43 43 PRO HB2 H 2.145 0.000 2 293 43 43 PRO HB3 H 1.931 0.000 2 294 43 43 PRO C C 177.534 0.000 1 295 43 43 PRO CA C 62.412 0.000 1 296 43 43 PRO CB C 32.002 0.000 1 297 44 44 THR H H 8.779 0.023 1 298 44 44 THR HA H 4.735 0.000 1 299 44 44 THR HB H 4.426 0.000 1 300 44 44 THR C C 175.195 0.000 1 301 44 44 THR CA C 60.662 0.025 1 302 44 44 THR CB C 71.243 0.019 1 303 44 44 THR N N 112.736 0.059 1 304 45 45 GLU H H 8.779 0.004 1 305 45 45 GLU HA H 3.980 0.000 1 306 45 45 GLU HB2 H 2.053 0.000 2 307 45 45 GLU C C 178.954 0.000 1 308 45 45 GLU CA C 60.179 0.014 1 309 45 45 GLU CB C 29.073 0.000 1 310 45 45 GLU N N 120.515 0.071 1 311 46 46 ALA H H 8.198 0.010 1 312 46 46 ALA HA H 4.111 0.000 1 313 46 46 ALA HB H 1.398 0.000 1 314 46 46 ALA C C 180.213 0.000 1 315 46 46 ALA CA C 55.132 0.018 1 316 46 46 ALA CB C 18.291 0.013 1 317 46 46 ALA N N 120.758 0.025 1 318 47 47 GLU H H 7.637 0.012 1 319 47 47 GLU HA H 3.990 0.000 1 320 47 47 GLU HB2 H 2.308 0.000 2 321 47 47 GLU HB3 H 1.830 0.000 2 322 47 47 GLU C C 179.859 0.000 1 323 47 47 GLU CA C 59.178 0.038 1 324 47 47 GLU CB C 29.885 0.003 1 325 47 47 GLU N N 118.860 0.056 1 326 48 48 LEU H H 8.106 0.019 1 327 48 48 LEU HA H 3.993 0.000 1 328 48 48 LEU HB2 H 2.062 0.000 2 329 48 48 LEU HB3 H 1.194 0.000 2 330 48 48 LEU C C 178.713 0.000 1 331 48 48 LEU CA C 57.869 0.016 1 332 48 48 LEU CB C 42.453 0.014 1 333 48 48 LEU N N 119.715 0.230 1 334 49 49 GLN H H 8.185 0.006 1 335 49 49 GLN HA H 3.861 0.000 1 336 49 49 GLN HB2 H 2.168 0.000 2 337 49 49 GLN C C 178.509 0.000 1 338 49 49 GLN CA C 58.651 0.078 1 339 49 49 GLN CB C 28.175 0.000 1 340 49 49 GLN N N 118.180 0.034 1 341 50 50 ASP H H 8.059 0.002 1 342 50 50 ASP HA H 4.359 0.000 1 343 50 50 ASP HB2 H 2.704 0.000 2 344 50 50 ASP C C 179.114 0.000 1 345 50 50 ASP CA C 57.829 0.069 1 346 50 50 ASP CB C 40.566 0.081 1 347 50 50 ASP N N 120.240 0.093 1 348 51 51 MET H H 8.011 0.052 1 349 51 51 MET HA H 4.079 0.000 1 350 51 51 MET HB2 H 1.512 0.000 2 351 51 51 MET C C 179.432 0.000 1 352 51 51 MET CA C 59.551 0.000 1 353 51 51 MET CB C 29.526 0.000 1 354 51 51 MET N N 119.539 0.082 1 355 52 52 ILE H H 7.797 0.026 1 356 52 52 ILE HA H 3.950 0.005 1 357 52 52 ILE HB H 2.162 0.028 1 358 52 52 ILE HG12 H 1.497 0.000 1 359 52 52 ILE HG13 H 1.650 0.000 1 360 52 52 ILE HG2 H 0.840 0.002 1 361 52 52 ILE HD1 H 0.786 0.007 1 362 52 52 ILE C C 178.131 0.000 1 363 52 52 ILE CA C 63.603 0.045 1 364 52 52 ILE CB C 36.647 0.057 1 365 52 52 ILE CG2 C 16.233 0.000 1 366 52 52 ILE CD1 C 11.284 0.018 1 367 52 52 ILE N N 119.000 0.340 1 368 53 53 ASN H H 8.816 0.103 1 369 53 53 ASN HA H 4.439 0.000 1 370 53 53 ASN HB2 H 2.993 0.000 2 371 53 53 ASN C C 177.514 0.000 1 372 53 53 ASN CA C 56.162 0.001 1 373 53 53 ASN CB C 38.127 0.007 1 374 53 53 ASN N N 118.330 0.261 1 375 54 54 GLU H H 7.712 0.045 1 376 54 54 GLU HA H 4.075 0.000 1 377 54 54 GLU HB2 H 2.162 0.000 2 378 54 54 GLU C C 177.034 0.000 1 379 54 54 GLU CA C 58.998 0.006 1 380 54 54 GLU CB C 30.351 0.004 1 381 54 54 GLU N N 116.388 0.039 1 382 55 55 VAL H H 7.171 0.022 1 383 55 55 VAL HA H 4.234 0.017 1 384 55 55 VAL HB H 2.122 0.020 1 385 55 55 VAL HG1 H 0.764 0.002 1 386 55 55 VAL HG2 H 0.812 0.000 1 387 55 55 VAL C C 175.213 0.000 1 388 55 55 VAL CA C 60.941 0.012 1 389 55 55 VAL CB C 33.097 0.040 1 390 55 55 VAL CG1 C 22.721 0.031 1 391 55 55 VAL N N 111.560 1.114 1 392 56 56 ASP H H 7.654 0.015 1 393 56 56 ASP HA H 4.504 0.000 1 394 56 56 ASP HB2 H 2.802 0.000 2 395 56 56 ASP HB3 H 2.585 0.000 2 396 56 56 ASP C C 175.971 0.000 1 397 56 56 ASP CA C 53.882 0.031 1 398 56 56 ASP CB C 40.409 0.017 1 399 56 56 ASP N N 121.534 0.110 1 400 57 57 ALA H H 8.113 0.126 1 401 57 57 ALA HA H 4.218 0.000 1 402 57 57 ALA HB H 1.520 0.000 1 403 57 57 ALA C C 178.733 0.000 1 404 57 57 ALA CA C 54.566 0.070 1 405 57 57 ALA CB C 19.784 0.014 1 406 57 57 ALA N N 131.350 0.158 1 407 58 58 ASP H H 8.234 0.025 1 408 58 58 ASP HA H 4.658 0.000 1 409 58 58 ASP HB2 H 3.070 0.000 2 410 58 58 ASP HB3 H 2.695 0.000 2 411 58 58 ASP C C 177.984 0.000 1 412 58 58 ASP CA C 52.916 0.003 1 413 58 58 ASP CB C 39.897 0.034 1 414 58 58 ASP N N 113.894 0.060 1 415 59 59 GLY H H 7.575 0.003 1 416 59 59 GLY HA2 H 3.873 0.000 2 417 59 59 GLY C C 174.962 0.000 1 418 59 59 GLY CA C 47.265 0.007 1 419 59 59 GLY N N 108.339 0.018 1 420 60 60 ASN H H 8.164 0.026 1 421 60 60 ASN HA H 4.631 0.000 1 422 60 60 ASN HB2 H 3.336 0.000 2 423 60 60 ASN HB3 H 2.673 0.000 2 424 60 60 ASN C C 176.885 0.000 1 425 60 60 ASN CA C 52.895 0.007 1 426 60 60 ASN CB C 37.696 0.007 1 427 60 60 ASN N N 118.855 0.076 1 428 61 61 GLY H H 10.621 0.015 1 429 61 61 GLY HA2 H 4.313 0.000 2 430 61 61 GLY HA3 H 3.518 0.000 2 431 61 61 GLY C C 173.292 0.000 1 432 61 61 GLY CA C 45.669 0.005 1 433 61 61 GLY N N 113.585 0.048 1 434 62 62 THR H H 7.683 0.003 1 435 62 62 THR HA H 4.836 0.000 1 436 62 62 THR HB H 4.036 0.000 1 437 62 62 THR C C 173.180 0.000 1 438 62 62 THR CA C 59.553 0.017 1 439 62 62 THR CB C 72.468 0.005 1 440 62 62 THR N N 108.348 0.267 1 441 63 63 ILE H H 8.839 0.033 1 442 63 63 ILE HA H 5.388 0.003 1 443 63 63 ILE HB H 2.354 0.003 1 444 63 63 ILE HG12 H 1.584 0.000 1 445 63 63 ILE HG2 H 1.232 0.009 1 446 63 63 ILE HD1 H 0.964 0.005 1 447 63 63 ILE C C 175.680 0.000 1 448 63 63 ILE CA C 58.035 0.000 1 449 63 63 ILE CB C 38.246 0.062 1 450 63 63 ILE CG2 C 18.375 0.032 1 451 63 63 ILE CD1 C 17.343 0.000 1 452 63 63 ILE N N 124.478 0.199 1 453 64 64 ASP H H 8.826 0.004 1 454 64 64 ASP HA H 5.461 0.000 1 455 64 64 ASP HB2 H 3.215 0.000 2 456 64 64 ASP HB3 H 2.834 0.000 2 457 64 64 ASP C C 176.010 0.000 1 458 64 64 ASP CA C 51.990 0.030 1 459 64 64 ASP CB C 42.239 0.035 1 460 64 64 ASP N N 128.420 0.068 1 461 65 65 PHE H H 8.932 0.004 1 462 65 65 PHE CA C 63.074 0.000 1 463 65 65 PHE CB C 35.956 0.000 1 464 65 65 PHE N N 118.284 0.201 1 465 66 66 PRO HA H 3.867 0.000 1 466 66 66 PRO HB2 H 1.923 0.000 2 467 66 66 PRO C C 179.967 0.000 1 468 66 66 PRO CA C 66.975 0.000 1 469 66 66 PRO CB C 30.607 0.000 1 470 67 67 GLU H H 8.219 0.133 1 471 67 67 GLU HA H 3.986 0.000 1 472 67 67 GLU HB2 H 2.593 0.000 2 473 67 67 GLU C C 179.410 0.000 1 474 67 67 GLU CA C 59.114 0.065 1 475 67 67 GLU CB C 29.840 0.021 1 476 67 67 GLU N N 117.875 0.179 1 477 68 68 PHE H H 8.662 0.062 1 478 68 68 PHE HA H 3.644 0.000 1 479 68 68 PHE HB2 H 3.059 0.000 2 480 68 68 PHE C C 176.424 0.000 1 481 68 68 PHE CA C 61.441 0.027 1 482 68 68 PHE CB C 40.611 0.047 1 483 68 68 PHE N N 123.417 0.043 1 484 69 69 LEU H H 8.932 0.216 1 485 69 69 LEU HA H 3.341 0.010 1 486 69 69 LEU HB2 H 1.088 0.000 2 487 69 69 LEU HD1 H 0.689 0.003 2 488 69 69 LEU HD2 H 0.730 0.000 2 489 69 69 LEU C C 178.332 0.000 1 490 69 69 LEU CA C 57.992 0.021 1 491 69 69 LEU CB C 41.249 0.122 1 492 69 69 LEU CD1 C 25.310 0.052 2 493 69 69 LEU CD2 C 24.923 0.000 2 494 69 69 LEU N N 120.212 0.480 1 495 70 70 THR H H 7.665 0.064 1 496 70 70 THR HA H 4.107 0.000 1 497 70 70 THR HB H 3.676 0.000 1 498 70 70 THR C C 176.176 0.000 1 499 70 70 THR CA C 66.693 0.064 1 500 70 70 THR CB C 68.614 0.043 1 501 70 70 THR N N 114.896 0.165 1 502 71 71 MET H H 7.200 0.210 1 503 71 71 MET HA H 3.846 0.000 1 504 71 71 MET C C 177.955 0.000 1 505 71 71 MET CA C 58.571 0.026 1 506 71 71 MET CB C 30.841 0.018 1 507 71 71 MET N N 120.753 0.343 1 508 72 72 MET H H 8.062 0.006 1 509 72 72 MET HA H 3.820 0.000 1 510 72 72 MET HB2 H 1.054 0.000 2 511 72 72 MET HB3 H 0.828 0.011 2 512 72 72 MET C C 178.435 0.000 1 513 72 72 MET CA C 56.325 0.000 1 514 72 72 MET CB C 30.244 0.155 1 515 72 72 MET N N 118.600 0.912 1 516 73 73 ALA H H 8.332 0.064 1 517 73 73 ALA HA H 4.025 0.000 1 518 73 73 ALA HB H 1.384 0.000 1 519 73 73 ALA C C 179.896 0.000 1 520 73 73 ALA CA C 54.688 0.046 1 521 73 73 ALA CB C 18.099 0.015 1 522 73 73 ALA N N 121.529 0.224 1 523 74 74 ARG H H 7.399 0.059 1 524 74 74 ARG CA C 58.460 0.000 1 525 74 74 ARG CB C 30.011 0.000 1 526 74 74 ARG N N 117.168 0.193 1 527 75 75 LYS H H 7.656 0.000 1 528 75 75 LYS N N 118.605 0.000 1 529 76 76 MET H H 7.850 0.000 1 530 76 76 MET N N 118.618 0.000 1 531 77 77 LYS H H 7.843 0.000 1 532 77 77 LYS N N 120.633 0.000 1 533 78 78 ASP H H 8.447 0.107 1 534 78 78 ASP HA H 4.423 0.236 1 535 78 78 ASP HB2 H 2.740 0.015 2 536 78 78 ASP C C 176.664 0.000 1 537 78 78 ASP CA C 55.001 0.000 1 538 78 78 ASP CB C 41.167 0.000 1 539 78 78 ASP N N 121.986 0.159 1 540 79 79 THR H H 8.012 0.027 1 541 79 79 THR HA H 4.339 0.000 1 542 79 79 THR HG2 H 1.228 0.000 1 543 79 79 THR CA C 62.432 0.000 1 544 79 79 THR CB C 70.126 0.000 1 545 79 79 THR N N 113.863 0.435 1 546 80 80 ASP H H 8.338 0.038 1 547 80 80 ASP HA H 4.682 0.000 1 548 80 80 ASP HB2 H 2.726 0.000 2 549 80 80 ASP N N 122.370 1.299 1 550 81 81 SER H H 8.376 0.005 1 551 81 81 SER HA H 4.480 0.000 1 552 81 81 SER HB2 H 4.015 0.000 2 553 81 81 SER N N 116.751 0.174 1 554 82 82 GLU H H 8.533 0.151 1 555 82 82 GLU HA H 4.148 0.000 1 556 82 82 GLU HB2 H 2.143 0.000 2 557 82 82 GLU HG2 H 2.336 0.000 2 558 82 82 GLU N N 122.492 0.753 1 559 83 83 GLU H H 8.386 0.148 1 560 83 83 GLU HA H 4.085 0.013 1 561 83 83 GLU HB2 H 2.067 0.042 2 562 83 83 GLU HG2 H 2.380 0.000 2 563 83 83 GLU C C 179.165 0.001 1 564 83 83 GLU CA C 60.175 0.000 1 565 83 83 GLU CB C 29.178 0.000 1 566 83 83 GLU N N 119.585 0.288 1 567 84 84 GLU H H 7.683 0.014 1 568 84 84 GLU HA H 4.059 0.093 1 569 84 84 GLU HB2 H 2.063 0.000 2 570 84 84 GLU HB3 H 1.831 0.000 2 571 84 84 GLU HG2 H 2.403 0.000 2 572 84 84 GLU C C 179.531 0.000 1 573 84 84 GLU CA C 59.548 0.108 1 574 84 84 GLU CB C 30.187 0.488 1 575 84 84 GLU CG C 36.448 0.000 1 576 84 84 GLU N N 120.602 0.129 1 577 85 85 ILE H H 7.958 0.014 1 578 85 85 ILE HA H 3.895 0.013 1 579 85 85 ILE HB H 2.232 0.019 1 580 85 85 ILE HG12 H 1.905 0.000 1 581 85 85 ILE HG13 H 1.152 0.000 1 582 85 85 ILE HG2 H 1.054 0.069 1 583 85 85 ILE HD1 H 0.816 0.001 1 584 85 85 ILE C C 177.955 0.000 1 585 85 85 ILE CA C 65.590 0.071 1 586 85 85 ILE CB C 37.457 0.065 1 587 85 85 ILE CG1 C 19.198 0.000 1 588 85 85 ILE CD1 C 13.130 0.039 1 589 85 85 ILE N N 121.307 0.187 1 590 86 86 ARG H H 8.538 0.048 1 591 86 86 ARG HA H 4.160 0.072 1 592 86 86 ARG HB2 H 2.018 0.092 2 593 86 86 ARG C C 178.757 0.000 1 594 86 86 ARG CA C 60.011 0.232 1 595 86 86 ARG CB C 29.591 0.243 1 596 86 86 ARG N N 122.134 0.119 1 597 87 87 GLU H H 8.147 0.061 1 598 87 87 GLU HA H 4.090 0.011 1 599 87 87 GLU HB2 H 2.189 0.054 2 600 87 87 GLU C C 179.072 0.000 1 601 87 87 GLU CA C 59.436 0.150 1 602 87 87 GLU CB C 29.534 0.076 1 603 87 87 GLU N N 118.433 0.065 1 604 88 88 ALA H H 8.010 0.020 1 605 88 88 ALA HA H 4.232 0.000 1 606 88 88 ALA HB H 1.983 0.013 1 607 88 88 ALA C C 178.942 0.000 1 608 88 88 ALA CA C 55.483 0.038 1 609 88 88 ALA CB C 17.998 0.028 1 610 88 88 ALA N N 121.564 0.154 1 611 89 89 PHE H H 8.685 0.044 1 612 89 89 PHE HA H 3.310 0.001 1 613 89 89 PHE HB2 H 3.052 0.000 2 614 89 89 PHE C C 176.865 0.000 1 615 89 89 PHE CA C 62.549 0.003 1 616 89 89 PHE CB C 39.230 0.003 1 617 89 89 PHE N N 119.024 0.079 1 618 90 90 ARG H H 7.796 0.036 1 619 90 90 ARG HA H 3.901 0.003 1 620 90 90 ARG HB2 H 2.007 0.006 2 621 90 90 ARG HG2 H 1.749 0.000 2 622 90 90 ARG HD2 H 3.250 0.000 2 623 90 90 ARG C C 177.841 0.000 1 624 90 90 ARG CA C 58.843 0.049 1 625 90 90 ARG CB C 30.390 0.009 1 626 90 90 ARG N N 115.487 0.020 1 627 91 91 VAL H H 7.473 0.024 1 628 91 91 VAL HA H 3.508 0.013 1 629 91 91 VAL HB H 2.191 0.022 1 630 91 91 VAL HG1 H 0.669 0.002 1 631 91 91 VAL HG2 H 1.058 0.023 1 632 91 91 VAL C C 177.136 0.000 1 633 91 91 VAL CA C 65.858 0.010 1 634 91 91 VAL CB C 31.070 0.039 1 635 91 91 VAL CG1 C 21.213 0.010 1 636 91 91 VAL CG2 C 22.916 0.013 1 637 91 91 VAL N N 118.472 0.048 1 638 92 92 PHE H H 7.153 0.122 1 639 92 92 PHE HA H 4.186 0.000 1 640 92 92 PHE HB2 H 2.732 0.000 1 641 92 92 PHE C C 177.351 0.000 1 642 92 92 PHE CA C 60.262 0.000 1 643 92 92 PHE CB C 41.533 0.060 1 644 92 92 PHE N N 115.070 0.525 1 645 93 93 ASP H H 7.955 0.043 1 646 93 93 ASP HA H 4.625 0.004 1 647 93 93 ASP HB2 H 2.244 0.000 2 648 93 93 ASP HB3 H 1.348 0.000 2 649 93 93 ASP C C 177.492 0.000 1 650 93 93 ASP CA C 52.556 0.000 1 651 93 93 ASP CB C 38.712 0.022 1 652 93 93 ASP N N 116.151 0.281 1 653 94 94 LYS H H 7.893 0.054 1 654 94 94 LYS HA H 3.952 0.005 1 655 94 94 LYS HB2 H 1.876 0.002 2 656 94 94 LYS C C 178.256 0.000 1 657 94 94 LYS CA C 59.023 0.013 1 658 94 94 LYS CB C 32.751 0.031 1 659 94 94 LYS N N 126.201 0.118 1 660 95 95 ASP H H 8.220 0.005 1 661 95 95 ASP HA H 4.575 0.004 1 662 95 95 ASP HB2 H 3.110 0.010 2 663 95 95 ASP HB3 H 2.664 0.002 2 664 95 95 ASP C C 177.719 0.000 1 665 95 95 ASP CA C 53.037 0.077 1 666 95 95 ASP CB C 39.663 0.030 1 667 95 95 ASP N N 114.342 0.085 1 668 96 96 GLY H H 7.791 0.005 1 669 96 96 GLY HA2 H 3.865 0.009 2 670 96 96 GLY C C 175.136 0.000 1 671 96 96 GLY CA C 47.230 0.015 1 672 96 96 GLY N N 109.177 0.042 1 673 97 97 ASN H H 8.381 0.003 1 674 97 97 ASN HA H 4.674 0.005 1 675 97 97 ASN HB2 H 3.444 0.006 2 676 97 97 ASN HB3 H 2.694 0.008 2 677 97 97 ASN C C 176.106 0.000 1 678 97 97 ASN CA C 52.779 0.014 1 679 97 97 ASN CB C 38.249 0.007 1 680 97 97 ASN N N 119.686 0.068 1 681 98 98 GLY H H 10.654 0.005 1 682 98 98 GLY HA2 H 4.099 0.002 2 683 98 98 GLY HA3 H 3.473 0.000 2 684 98 98 GLY C C 172.720 0.000 1 685 98 98 GLY CA C 45.093 0.023 1 686 98 98 GLY N N 112.774 0.090 1 687 99 99 TYR H H 7.676 0.020 1 688 99 99 TYR HA H 5.075 0.000 1 689 99 99 TYR HB2 H 2.562 0.000 2 690 99 99 TYR HB3 H 2.558 0.000 2 691 99 99 TYR C C 174.718 0.000 1 692 99 99 TYR CA C 56.236 0.006 1 693 99 99 TYR CB C 43.052 0.024 1 694 99 99 TYR N N 116.047 0.097 1 695 100 100 ILE H H 10.176 0.013 1 696 100 100 ILE HA H 4.740 0.016 1 697 100 100 ILE HB H 2.014 0.002 1 698 100 100 ILE HG12 H 1.080 0.000 1 699 100 100 ILE HG2 H 1.039 0.000 1 700 100 100 ILE HD1 H 0.466 0.002 1 701 100 100 ILE C C 175.525 0.000 1 702 100 100 ILE CA C 61.331 0.033 1 703 100 100 ILE CB C 39.348 0.040 1 704 100 100 ILE CD1 C 15.913 0.000 1 705 100 100 ILE N N 127.270 0.034 1 706 101 101 SER H H 8.989 0.008 1 707 101 101 SER HA H 4.970 0.001 1 708 101 101 SER HB2 H 4.453 0.004 2 709 101 101 SER HB3 H 4.005 0.007 2 710 101 101 SER C C 175.410 0.000 1 711 101 101 SER CA C 55.787 0.037 1 712 101 101 SER CB C 66.991 0.019 1 713 101 101 SER N N 123.729 0.037 1 714 102 102 ALA H H 9.219 0.011 1 715 102 102 ALA HA H 3.918 0.000 1 716 102 102 ALA HB H 1.508 0.000 1 717 102 102 ALA C C 179.250 0.000 1 718 102 102 ALA CA C 55.992 0.103 1 719 102 102 ALA CB C 18.044 0.004 1 720 102 102 ALA N N 123.060 0.043 1 721 103 103 ALA H H 8.235 0.010 1 722 103 103 ALA HA H 4.067 0.000 1 723 103 103 ALA HB H 1.454 0.003 1 724 103 103 ALA C C 181.406 0.000 1 725 103 103 ALA CA C 55.353 0.064 1 726 103 103 ALA CB C 18.447 0.046 1 727 103 103 ALA N N 118.476 0.073 1 728 104 104 GLU H H 7.861 0.022 1 729 104 104 GLU HA H 4.041 0.028 1 730 104 104 GLU HB2 H 2.583 0.000 2 731 104 104 GLU C C 179.445 0.000 1 732 104 104 GLU CA C 59.561 0.012 1 733 104 104 GLU CB C 29.143 0.017 1 734 104 104 GLU N N 120.278 0.206 1 735 105 105 LEU H H 8.511 0.022 1 736 105 105 LEU HA H 4.197 0.010 1 737 105 105 LEU HB2 H 1.915 0.002 2 738 105 105 LEU HB3 H 1.384 0.009 2 739 105 105 LEU HD1 H 0.640 0.003 2 740 105 105 LEU HD2 H 0.488 0.007 2 741 105 105 LEU C C 178.366 0.000 1 742 105 105 LEU CA C 58.559 0.047 1 743 105 105 LEU CB C 42.112 0.003 1 744 105 105 LEU CD1 C 26.491 0.033 2 745 105 105 LEU CD2 C 26.133 0.000 2 746 105 105 LEU N N 121.296 0.096 1 747 106 106 ARG H H 8.686 0.046 1 748 106 106 ARG HA H 3.705 0.012 1 749 106 106 ARG HB2 H 1.999 0.000 2 750 106 106 ARG HG2 H 1.657 0.000 2 751 106 106 ARG C C 178.818 0.000 1 752 106 106 ARG CA C 60.184 0.036 1 753 106 106 ARG CB C 30.398 0.035 1 754 106 106 ARG N N 118.249 0.232 1 755 107 107 HIS H H 7.956 0.020 1 756 107 107 HIS HA H 4.307 0.000 1 757 107 107 HIS HB2 H 3.336 0.000 2 758 107 107 HIS C C 179.560 0.000 1 759 107 107 HIS CA C 60.053 0.000 1 760 107 107 HIS CB C 30.476 0.000 1 761 107 107 HIS N N 119.381 0.185 1 762 108 108 VAL H H 7.913 0.034 1 763 108 108 VAL HA H 3.543 0.016 1 764 108 108 VAL HB H 2.016 0.002 1 765 108 108 VAL HG1 H 0.442 0.006 1 766 108 108 VAL HG2 H 0.923 0.007 1 767 108 108 VAL C C 178.316 0.000 1 768 108 108 VAL CA C 66.890 0.000 1 769 108 108 VAL CB C 31.742 0.000 1 770 108 108 VAL CG1 C 20.746 0.014 1 771 108 108 VAL CG2 C 24.039 0.004 1 772 108 108 VAL N N 119.500 0.623 1 773 109 109 MET H H 8.343 0.033 1 774 109 109 MET HA H 4.361 0.008 1 775 109 109 MET HB2 H 2.099 0.000 2 776 109 109 MET HG2 H 2.687 0.000 2 777 109 109 MET HE H 1.817 0.084 1 778 109 109 MET C C 179.311 0.000 1 779 109 109 MET CA C 57.039 0.098 1 780 109 109 MET CB C 29.084 0.087 1 781 109 109 MET CE C 16.998 0.740 1 782 109 109 MET N N 115.641 0.281 1 783 110 110 THR H H 8.304 0.058 1 784 110 110 THR HA H 4.120 0.006 1 785 110 110 THR HG2 H 1.238 0.000 1 786 110 110 THR C C 178.416 0.000 1 787 110 110 THR CA C 66.831 0.134 1 788 110 110 THR CB C 68.691 0.022 1 789 110 110 THR N N 116.234 0.512 1 790 111 111 ASN H H 7.810 0.030 1 791 111 111 ASN HA H 4.472 0.007 1 792 111 111 ASN HB2 H 2.856 0.010 2 793 111 111 ASN C C 176.630 0.000 1 794 111 111 ASN CA C 56.029 0.155 1 795 111 111 ASN CB C 38.186 0.019 1 796 111 111 ASN N N 122.926 0.288 1 797 112 112 LEU H H 7.797 0.023 1 798 112 112 LEU HA H 4.339 0.007 1 799 112 112 LEU HB2 H 1.913 0.004 2 800 112 112 LEU C C 177.070 0.000 1 801 112 112 LEU CA C 55.596 0.029 1 802 112 112 LEU CB C 42.174 0.012 1 803 112 112 LEU N N 118.973 0.061 1 804 113 113 GLY H H 7.823 0.009 1 805 113 113 GLY HA2 H 4.288 0.000 2 806 113 113 GLY HA3 H 3.721 0.000 2 807 113 113 GLY C C 174.223 0.000 1 808 113 113 GLY CA C 45.388 0.009 1 809 113 113 GLY N N 106.801 0.049 1 810 114 114 GLU H H 7.907 0.010 1 811 114 114 GLU HA H 4.462 0.000 1 812 114 114 GLU HB2 H 1.935 0.000 2 813 114 114 GLU HB3 H 1.598 0.000 2 814 114 114 GLU C C 175.169 0.000 1 815 114 114 GLU CA C 54.846 0.069 1 816 114 114 GLU CB C 30.608 0.010 1 817 114 114 GLU N N 120.346 0.043 1 818 115 115 LYS H H 8.566 0.020 1 819 115 115 LYS HA H 4.405 0.005 1 820 115 115 LYS HB2 H 1.706 0.008 2 821 115 115 LYS HG2 H 1.357 0.000 2 822 115 115 LYS HE2 H 2.989 0.000 2 823 115 115 LYS C C 175.321 0.000 1 824 115 115 LYS CA C 55.495 0.112 1 825 115 115 LYS CB C 32.000 0.009 1 826 115 115 LYS N N 124.997 0.371 1 827 116 116 LEU H H 8.009 0.006 1 828 116 116 LEU HA H 4.788 0.013 1 829 116 116 LEU HB2 H 1.496 0.019 2 830 116 116 LEU HG H 1.167 0.446 1 831 116 116 LEU HD2 H 0.737 0.002 1 832 116 116 LEU C C 178.314 0.000 1 833 116 116 LEU CA C 54.065 0.047 1 834 116 116 LEU CB C 44.590 0.005 1 835 116 116 LEU CD1 C 27.620 0.003 1 836 116 116 LEU N N 124.840 0.091 1 837 117 117 THR H H 9.221 0.039 1 838 117 117 THR HA H 4.610 0.150 1 839 117 117 THR HB H 4.457 0.000 1 840 117 117 THR HG2 H 1.313 0.025 1 841 117 117 THR C C 175.602 0.000 1 842 117 117 THR CA C 60.766 0.029 1 843 117 117 THR CB C 71.196 0.076 1 844 117 117 THR CG2 C 21.841 0.000 1 845 117 117 THR N N 114.504 0.068 1 846 118 118 ASP H H 8.828 0.099 1 847 118 118 ASP HA H 4.223 0.001 1 848 118 118 ASP HB2 H 2.617 0.000 2 849 118 118 ASP C C 178.609 0.000 1 850 118 118 ASP CA C 58.066 0.023 1 851 118 118 ASP CB C 39.748 0.003 1 852 118 118 ASP N N 121.124 0.447 1 853 119 119 GLU H H 8.610 0.088 1 854 119 119 GLU HA H 4.122 0.000 1 855 119 119 GLU HB2 H 2.038 0.000 2 856 119 119 GLU HG2 H 2.372 0.000 2 857 119 119 GLU C C 179.163 0.000 1 858 119 119 GLU CA C 60.150 0.160 1 859 119 119 GLU CB C 29.486 0.297 1 860 119 119 GLU N N 119.256 0.140 1 861 120 120 GLU H H 8.195 0.074 1 862 120 120 GLU HA H 4.124 0.099 1 863 120 120 GLU HB2 H 2.092 0.205 2 864 120 120 GLU C C 179.560 0.000 1 865 120 120 GLU CA C 59.366 0.030 1 866 120 120 GLU CB C 30.183 0.386 1 867 120 120 GLU N N 118.550 0.122 1 868 121 121 VAL H H 7.979 0.031 1 869 121 121 VAL HA H 3.463 0.002 1 870 121 121 VAL HB H 2.176 0.035 1 871 121 121 VAL C C 177.501 0.000 1 872 121 121 VAL CA C 66.934 0.044 1 873 121 121 VAL CB C 31.383 0.031 1 874 121 121 VAL N N 120.728 0.139 1 875 122 122 ASP H H 7.986 0.016 1 876 122 122 ASP HA H 4.402 0.054 1 877 122 122 ASP HB2 H 2.755 0.018 2 878 122 122 ASP C C 178.857 0.000 1 879 122 122 ASP CA C 57.784 0.017 1 880 122 122 ASP CB C 40.561 0.075 1 881 122 122 ASP N N 119.361 0.123 1 882 123 123 GLU H H 7.961 0.026 1 883 123 123 GLU HA H 4.046 0.000 1 884 123 123 GLU HB2 H 2.125 0.001 2 885 123 123 GLU C C 178.658 0.000 1 886 123 123 GLU CA C 59.483 0.000 1 887 123 123 GLU CB C 29.517 0.049 1 888 123 123 GLU N N 119.359 0.177 1 889 124 124 MET H H 7.824 0.008 1 890 124 124 MET HA H 4.117 0.006 1 891 124 124 MET HB2 H 2.072 0.070 2 892 124 124 MET HG2 H 2.686 0.000 2 893 124 124 MET C C 179.833 0.000 1 894 124 124 MET CA C 59.980 0.000 1 895 124 124 MET CB C 33.458 0.000 1 896 124 124 MET N N 119.441 0.070 1 897 125 125 ILE H H 7.961 0.007 1 898 125 125 ILE HA H 3.855 0.016 1 899 125 125 ILE HB H 2.341 0.015 1 900 125 125 ILE HG12 H 1.598 0.000 1 901 125 125 ILE HG13 H 1.538 0.000 1 902 125 125 ILE HG2 H 0.820 0.009 1 903 125 125 ILE HD1 H 0.822 0.003 1 904 125 125 ILE C C 177.756 0.000 1 905 125 125 ILE CA C 63.852 0.027 1 906 125 125 ILE CB C 36.144 0.083 1 907 125 125 ILE CG2 C 10.215 0.020 1 908 125 125 ILE CD1 C 16.438 0.061 1 909 125 125 ILE N N 119.153 0.238 1 910 126 126 ARG H H 8.477 0.094 1 911 126 126 ARG HA H 4.088 0.002 1 912 126 126 ARG HB2 H 1.962 0.035 2 913 126 126 ARG HD2 H 3.275 0.000 2 914 126 126 ARG C C 178.943 0.000 1 915 126 126 ARG CA C 59.768 0.176 1 916 126 126 ARG CB C 30.306 0.054 1 917 126 126 ARG N N 118.677 0.095 1 918 127 127 GLU H H 7.941 0.007 1 919 127 127 GLU HA H 4.038 0.005 1 920 127 127 GLU HB2 H 2.223 0.022 2 921 127 127 GLU HG2 H 2.475 0.000 2 922 127 127 GLU C C 176.859 0.000 1 923 127 127 GLU CA C 58.757 0.066 1 924 127 127 GLU CB C 29.841 0.031 1 925 127 127 GLU N N 116.387 0.096 1 926 128 128 ALA H H 7.216 0.053 1 927 128 128 ALA HA H 4.467 0.000 1 928 128 128 ALA HB H 1.298 0.017 1 929 128 128 ALA C C 177.698 0.000 1 930 128 128 ALA CA C 51.794 0.021 1 931 128 128 ALA CB C 22.185 0.012 1 932 128 128 ALA N N 118.079 0.356 1 933 129 129 ASP H H 8.031 0.002 1 934 129 129 ASP HA H 4.506 0.000 1 935 129 129 ASP HB2 H 2.875 0.000 2 936 129 129 ASP HB3 H 2.512 0.000 2 937 129 129 ASP C C 175.835 0.000 1 938 129 129 ASP CA C 54.507 0.048 1 939 129 129 ASP CB C 40.870 0.021 1 940 129 129 ASP N N 117.945 0.014 1 941 130 130 ILE H H 8.322 0.027 1 942 130 130 ILE HA H 3.925 0.010 1 943 130 130 ILE HB H 2.001 0.012 1 944 130 130 ILE HG12 H 1.293 0.000 1 945 130 130 ILE HG13 H 1.293 0.000 1 946 130 130 ILE HG2 H 0.940 0.000 1 947 130 130 ILE C C 177.818 0.000 1 948 130 130 ILE CA C 63.518 0.013 1 949 130 130 ILE CB C 38.777 0.049 1 950 130 130 ILE N N 127.863 0.043 1 951 131 131 ASP H H 8.353 0.017 1 952 131 131 ASP HA H 4.540 0.001 1 953 131 131 ASP HB2 H 3.099 0.004 2 954 131 131 ASP HB3 H 2.652 0.005 2 955 131 131 ASP C C 178.278 0.000 1 956 131 131 ASP CA C 54.047 0.007 1 957 131 131 ASP CB C 39.986 0.003 1 958 131 131 ASP N N 116.824 0.056 1 959 132 132 GLY H H 7.635 0.017 1 960 132 132 GLY HA2 H 3.939 0.000 2 961 132 132 GLY C C 175.325 0.000 1 962 132 132 GLY CA C 47.575 0.059 1 963 132 132 GLY N N 108.661 0.163 1 964 133 133 ASP H H 8.390 0.014 1 965 133 133 ASP HA H 4.489 0.005 1 966 133 133 ASP HB2 H 2.986 0.007 2 967 133 133 ASP HB3 H 2.523 0.008 2 968 133 133 ASP C C 177.611 0.000 1 969 133 133 ASP CA C 53.739 0.066 1 970 133 133 ASP CB C 40.235 0.012 1 971 133 133 ASP N N 120.868 0.044 1 972 134 134 GLY H H 10.280 0.025 1 973 134 134 GLY HA2 H 4.078 0.001 2 974 134 134 GLY HA3 H 3.458 0.004 2 975 134 134 GLY C C 172.757 0.000 1 976 134 134 GLY CA C 46.005 0.013 1 977 134 134 GLY N N 112.757 0.091 1 978 135 135 GLN H H 7.996 0.011 1 979 135 135 GLN HA H 4.973 0.000 1 980 135 135 GLN HB2 H 2.117 0.000 2 981 135 135 GLN HB3 H 1.727 0.000 2 982 135 135 GLN C C 175.104 0.000 1 983 135 135 GLN CA C 53.352 0.006 1 984 135 135 GLN CB C 32.575 0.001 1 985 135 135 GLN N N 115.144 0.109 1 986 136 136 VAL H H 9.094 0.014 1 987 136 136 VAL HA H 5.254 0.013 1 988 136 136 VAL HB H 2.384 0.010 1 989 136 136 VAL HG2 H 1.139 0.012 1 990 136 136 VAL C C 175.856 0.000 1 991 136 136 VAL CA C 61.732 0.031 1 992 136 136 VAL CB C 33.835 0.082 1 993 136 136 VAL N N 125.602 0.053 1 994 137 137 ASN H H 9.620 0.022 1 995 137 137 ASN HA H 5.341 0.007 1 996 137 137 ASN HB2 H 3.199 0.000 2 997 137 137 ASN C C 174.844 0.000 1 998 137 137 ASN CA C 51.183 0.010 1 999 137 137 ASN CB C 38.371 0.018 1 1000 137 137 ASN N N 129.381 0.120 1 1001 138 138 TYR H H 8.367 0.020 1 1002 138 138 TYR HA H 3.417 0.000 1 1003 138 138 TYR HB2 H 2.407 0.000 2 1004 138 138 TYR HB3 H 2.068 0.000 2 1005 138 138 TYR C C 176.127 0.000 1 1006 138 138 TYR CA C 62.623 0.020 1 1007 138 138 TYR CB C 37.953 0.167 1 1008 138 138 TYR N N 118.414 0.034 1 1009 139 139 GLU H H 8.068 0.005 1 1010 139 139 GLU HA H 3.643 0.001 1 1011 139 139 GLU HB2 H 2.053 0.003 2 1012 139 139 GLU HG2 H 2.314 0.000 2 1013 139 139 GLU C C 180.249 0.000 1 1014 139 139 GLU CA C 60.285 0.009 1 1015 139 139 GLU CB C 29.005 0.087 1 1016 139 139 GLU N N 118.508 0.054 1 1017 140 140 GLU H H 8.705 0.010 1 1018 140 140 GLU HA H 3.908 0.000 1 1019 140 140 GLU HB2 H 2.242 0.000 2 1020 140 140 GLU C C 179.399 0.000 1 1021 140 140 GLU CA C 58.740 0.137 1 1022 140 140 GLU CB C 29.668 0.097 1 1023 140 140 GLU N N 119.795 0.062 1 1024 141 141 PHE H H 8.640 0.099 1 1025 141 141 PHE HA H 3.555 0.000 1 1026 141 141 PHE HB2 H 3.141 0.126 2 1027 141 141 PHE C C 176.900 0.000 1 1028 141 141 PHE CA C 61.898 0.013 1 1029 141 141 PHE CB C 40.088 0.055 1 1030 141 141 PHE N N 123.616 0.308 1 1031 142 142 VAL H H 8.716 0.071 1 1032 142 142 VAL HA H 3.053 0.026 1 1033 142 142 VAL HB H 1.797 0.000 1 1034 142 142 VAL HG1 H 0.495 0.003 1 1035 142 142 VAL HG2 H 0.746 0.002 1 1036 142 142 VAL C C 179.237 0.000 1 1037 142 142 VAL CA C 67.053 0.057 1 1038 142 142 VAL CB C 31.423 0.030 1 1039 142 142 VAL CG1 C 23.163 0.014 1 1040 142 142 VAL CG2 C 21.407 0.005 1 1041 142 142 VAL N N 119.500 0.047 1 1042 143 143 GLN H H 7.533 0.048 1 1043 143 143 GLN HA H 3.833 0.003 1 1044 143 143 GLN HB2 H 2.052 0.004 2 1045 143 143 GLN HG2 H 2.393 0.000 2 1046 143 143 GLN C C 177.839 0.000 1 1047 143 143 GLN CA C 58.943 0.022 1 1048 143 143 GLN CB C 28.047 0.004 1 1049 143 143 GLN N N 118.425 0.109 1 1050 144 144 MET H H 7.345 0.155 1 1051 144 144 MET HA H 4.192 0.006 1 1052 144 144 MET HB2 H 1.595 0.016 2 1053 144 144 MET HG2 H 1.857 0.000 2 1054 144 144 MET HE H 1.352 0.000 1 1055 144 144 MET C C 177.989 0.000 1 1056 144 144 MET CA C 56.928 0.011 1 1057 144 144 MET CB C 31.668 0.120 1 1058 144 144 MET CE C 16.969 0.000 1 1059 144 144 MET N N 117.330 1.286 1 1060 145 145 MET H H 7.747 0.030 1 1061 145 145 MET HA H 4.320 0.000 1 1062 145 145 MET HB2 H 1.772 0.000 2 1063 145 145 MET C C 177.537 0.000 1 1064 145 145 MET CA C 55.558 0.076 1 1065 145 145 MET CB C 33.615 0.000 1 1066 145 145 MET N N 115.498 0.213 1 1067 146 146 THR H H 7.593 0.005 1 1068 146 146 THR HA H 4.295 0.007 1 1069 146 146 THR HG2 H 1.188 0.000 1 1070 146 146 THR C C 174.107 0.000 1 1071 146 146 THR CA C 62.266 0.000 1 1072 146 146 THR CB C 70.240 0.000 1 1073 146 146 THR N N 110.390 0.529 1 1074 147 147 ALA H H 7.579 0.053 1 1075 147 147 ALA HA H 4.333 0.000 1 1076 147 147 ALA HB H 1.434 0.000 1 1077 147 147 ALA CA C 52.924 0.019 1 1078 147 147 ALA CB C 19.161 0.015 1 1079 147 147 ALA N N 126.302 0.117 1 1080 148 148 LYS H H 7.704 0.012 1 1081 148 148 LYS HA H 4.165 0.000 1 1082 148 148 LYS HB2 H 1.795 0.000 2 1083 148 148 LYS HG2 H 1.420 0.000 2 1084 148 148 LYS HD2 H 1.744 0.000 2 1085 148 148 LYS HE2 H 3.022 0.000 2 1086 148 148 LYS CA C 57.513 0.000 1 1087 148 148 LYS CB C 33.797 0.000 1 1088 148 148 LYS N N 125.618 0.070 1 stop_ save_