data_30515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of lanmodulin (LanM) complexed with yttrium(III) ions ; _BMRB_accession_number 30515 _BMRB_flat_file_name bmr30515.str _Entry_type original _Submission_date 2018-09-19 _Accession_date 2018-09-19 _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 Cook E. C. . 2 Featherson E. R. . 3 Showalter S. A. . 4 'Cotruvo Jr.' J. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 300 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-09 update BMRB 'update entry citation' 2018-10-31 original author 'original release' stop_ _Original_release_date 2018-10-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for rare earth element recognition by Methylobacterium extorquens lanmodulin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30352145 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cook E. C. . 2 Featherston E. R. . 3 Showalter S. A. . 4 'Cotruvo Jr.' J. A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 58 _Journal_issue 2 _Journal_ASTM BICHAW _Journal_ISSN 1520-4995 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 120 _Page_last 125 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Lanmodulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_YT3 'entity_2, 2' $entity_YT3 'entity_2, 3' $entity_YT3 'entity_2, 4' $entity_YT3 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 entity_1 _Molecular_mass 12529.771 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; PTTTTKVDIAAFDPDKDGTI DLKEALAAGSAAFDKLDPDK DGTLDAKELKGRVSEADLKK LDPDNDGTLDKKEYLAAVEA QFKAANPDNDGTIDARELAS PAGSALVNLIRHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 PRO 2 24 THR 3 25 THR 4 26 THR 5 27 THR 6 28 LYS 7 29 VAL 8 30 ASP 9 31 ILE 10 32 ALA 11 33 ALA 12 34 PHE 13 35 ASP 14 36 PRO 15 37 ASP 16 38 LYS 17 39 ASP 18 40 GLY 19 41 THR 20 42 ILE 21 43 ASP 22 44 LEU 23 45 LYS 24 46 GLU 25 47 ALA 26 48 LEU 27 49 ALA 28 50 ALA 29 51 GLY 30 52 SER 31 53 ALA 32 54 ALA 33 55 PHE 34 56 ASP 35 57 LYS 36 58 LEU 37 59 ASP 38 60 PRO 39 61 ASP 40 62 LYS 41 63 ASP 42 64 GLY 43 65 THR 44 66 LEU 45 67 ASP 46 68 ALA 47 69 LYS 48 70 GLU 49 71 LEU 50 72 LYS 51 73 GLY 52 74 ARG 53 75 VAL 54 76 SER 55 77 GLU 56 78 ALA 57 79 ASP 58 80 LEU 59 81 LYS 60 82 LYS 61 83 LEU 62 84 ASP 63 85 PRO 64 86 ASP 65 87 ASN 66 88 ASP 67 89 GLY 68 90 THR 69 91 LEU 70 92 ASP 71 93 LYS 72 94 LYS 73 95 GLU 74 96 TYR 75 97 LEU 76 98 ALA 77 99 ALA 78 100 VAL 79 101 GLU 80 102 ALA 81 103 GLN 82 104 PHE 83 105 LYS 84 106 ALA 85 107 ALA 86 108 ASN 87 109 PRO 88 110 ASP 89 111 ASN 90 112 ASP 91 113 GLY 92 114 THR 93 115 ILE 94 116 ASP 95 117 ALA 96 118 ARG 97 119 GLU 98 120 LEU 99 121 ALA 100 122 SER 101 123 PRO 102 124 ALA 103 125 GLY 104 126 SER 105 127 ALA 106 128 LEU 107 129 VAL 108 130 ASN 109 131 LEU 110 132 ILE 111 133 ARG 112 134 HIS 113 135 HIS 114 136 HIS 115 137 HIS 116 138 HIS 117 139 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_YT3 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_YT3 (YTTRIUM (III) ION)" _BMRB_code YT3 _PDB_code YT3 _Molecular_mass 88.906 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons Y Y Y . 3 . ? 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 _Strain _Gene_mnemonic $entity_1 'Methylobacterium extorquens' 272630 Bacteria . Methylobacterium extorquens 'ATCC 14718 / DSM 1338 / JCM 2805 / NCIMB 9133 / AM1' MexAM1_META1p1786 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.14 mM [U-99% 13C; U-99% 15N] Lanmodulin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.14 mM '[U-99% 13C; U-99% 15N]' MOPS 20 mM 'natural abundance' KCl 20 mM 'natural abundance' acetate 5 mM 'natural abundance' EGTA 1 mM 'natural abundance' YCl3 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.26 mM [U-99% 13C; U-99% 15N] Lanmodulin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.26 mM '[U-99% 13C; U-99% 15N]' MOPS 20 mM 'natural abundance' KCl 20 mM 'natural abundance' acetate 5 mM 'natural abundance' EGTA 1 mM 'natural abundance' YCl3 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 46 2 mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D H(CCO)NH' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_2 $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 23 1 PRO CA C 60.321 0.02 1 2 23 1 PRO CB C 29.365 0 1 3 24 2 THR H H 8.231 0 1 4 24 2 THR CA C 59.094 0.05 1 5 24 2 THR CB C 67.178 0 1 6 24 2 THR N N 114.291 0.06 1 7 25 3 THR H H 8.111 0.01 1 8 25 3 THR CA C 59.002 0 1 9 25 3 THR CB C 67.209 0 1 10 25 3 THR N N 116.353 0.01 1 11 26 4 THR H H 8.152 0 1 12 26 4 THR CA C 58.98 0 1 13 26 4 THR CB C 67.139 0 1 14 26 4 THR N N 116.331 0.03 1 15 27 5 THR H H 8.147 0.01 1 16 27 5 THR HA H 4.084 0 1 17 27 5 THR HG2 H 1.106 0.01 1 18 27 5 THR CA C 59.281 0 1 19 27 5 THR CB C 67.168 0.03 1 20 27 5 THR CG2 C 19.051 0 1 21 27 5 THR N N 117.291 0.08 1 22 28 6 LYS H H 8.293 0 1 23 28 6 LYS HA H 4.285 0 1 24 28 6 LYS HB2 H 1.712 0 1 25 28 6 LYS HG2 H 1.324 0 1 26 28 6 LYS HG3 H 1.319 0 1 27 28 6 LYS HD2 H 1.589 0 1 28 28 6 LYS HE2 H 2.898 0.01 1 29 28 6 LYS CA C 53.605 0.05 1 30 28 6 LYS CB C 30.448 0.01 1 31 28 6 LYS CG C 21.916 0.02 1 32 28 6 LYS CD C 26.41 0.02 1 33 28 6 LYS N N 124.567 0.06 1 34 29 7 VAL H H 8.184 0 1 35 29 7 VAL HA H 4.04 0 1 36 29 7 VAL HB H 1.993 0 1 37 29 7 VAL HG1 H 0.861 0 1 38 29 7 VAL HG2 H 0.865 0 1 39 29 7 VAL CA C 59.21 0.03 1 40 29 7 VAL CB C 30.223 0.05 1 41 29 7 VAL CG1 C 18.468 0.11 1 42 29 7 VAL N N 121.815 0.06 1 43 30 8 ASP H H 8.148 0 1 44 30 8 ASP HA H 4.665 0.01 1 45 30 8 ASP HB2 H 2.591 0.33 1 46 30 8 ASP HB3 H 2.637 0.03 1 47 30 8 ASP CA C 50.171 0.06 1 48 30 8 ASP CB C 39.84 0.17 1 49 30 8 ASP N N 125.545 0.02 1 50 31 9 ILE H H 8.319 0.01 1 51 31 9 ILE HA H 3.712 0 1 52 31 9 ILE HB H 1.746 0 1 53 31 9 ILE HG12 H 1.463 0.01 1 54 31 9 ILE HG13 H 1.169 0 1 55 31 9 ILE HG2 H 0.814 0 1 56 31 9 ILE HD1 H 0.766 0.01 1 57 31 9 ILE CA C 61.002 0.03 1 58 31 9 ILE CB C 35.818 0.04 1 59 31 9 ILE CG1 C 26.214 0.03 1 60 31 9 ILE CG2 C 13.691 0.12 1 61 31 9 ILE CD1 C 10.61 0.03 1 62 31 9 ILE N N 123.528 0.02 1 63 32 10 ALA H H 7.921 0 1 64 32 10 ALA HA H 4.088 0.01 1 65 32 10 ALA HB H 1.32 0 1 66 32 10 ALA CA C 51.987 0.05 1 67 32 10 ALA CB C 15.79 0.05 1 68 32 10 ALA N N 120.728 0.01 1 69 33 11 ALA H H 7.349 0.01 1 70 33 11 ALA HA H 3.718 0 1 71 33 11 ALA HB H 0.636 0 1 72 33 11 ALA CA C 51.18 0.03 1 73 33 11 ALA CB C 15.07 0.06 1 74 33 11 ALA N N 118.351 0.07 1 75 34 12 PHE H H 7.483 0 1 76 34 12 PHE HA H 4.858 0.04 1 77 34 12 PHE HB2 H 2.476 0 1 78 34 12 PHE HB3 H 3.375 0.01 1 79 34 12 PHE HE2 H 7.031 0.01 1 80 34 12 PHE CA C 52.705 0.04 1 81 34 12 PHE CB C 38.633 0.1 1 82 34 12 PHE N N 113.898 0.03 1 83 35 13 ASP H H 6.785 0 1 84 35 13 ASP HA H 5.263 0.01 1 85 35 13 ASP HB2 H 2.533 0 1 86 35 13 ASP HB3 H 1.972 0.01 1 87 35 13 ASP CA C 48.43 0.07 1 88 35 13 ASP CB C 40.842 0.03 1 89 35 13 ASP N N 115.078 0.03 1 90 36 14 PRO HA H 4.379 0.01 1 91 36 14 PRO HB2 H 2.792 0 1 92 36 14 PRO HB3 H 2.784 0.03 1 93 36 14 PRO HG2 H 2.032 0.03 1 94 36 14 PRO HG3 H 2.007 0 1 95 36 14 PRO HD2 H 3.979 0 1 96 36 14 PRO HD3 H 3.398 0 1 97 36 14 PRO CA C 62.366 0.16 1 98 36 14 PRO CB C 29.126 0.08 1 99 36 14 PRO CG C 24.578 0 1 100 36 14 PRO CD C 48.513 0.03 1 101 37 15 ASP H H 7.285 0.02 1 102 37 15 ASP HA H 4.637 0 1 103 37 15 ASP HB2 H 3.078 0.01 1 104 37 15 ASP HB3 H 2.641 0.01 1 105 37 15 ASP CA C 49.921 0.02 1 106 37 15 ASP CB C 36.236 0.1 1 107 37 15 ASP N N 111.889 0.05 1 108 38 16 LYS H H 7.876 0 1 109 38 16 LYS HA H 3.861 0 1 110 38 16 LYS HB2 H 1.909 0.01 1 111 38 16 LYS HG2 H 1.302 0.01 1 112 38 16 LYS HD2 H 1.629 0 1 113 38 16 LYS HE2 H 2.954 0 1 114 38 16 LYS CA C 55.194 0.04 1 115 38 16 LYS CB C 26.452 0.01 1 116 38 16 LYS CG C 22.176 0.09 1 117 38 16 LYS CE C 39.602 0 1 118 38 16 LYS N N 113.657 0.02 1 119 39 17 ASP H H 8.185 0 1 120 39 17 ASP HA H 4.56 0 1 121 39 17 ASP HB2 H 2.94 0.01 1 122 39 17 ASP HB3 H 2.506 0.01 1 123 39 17 ASP CA C 51.255 0.05 1 124 39 17 ASP CB C 37.057 0.13 1 125 39 17 ASP N N 117.45 0.05 1 126 40 18 GLY H H 9.83 0 1 127 40 18 GLY HA2 H 4.352 0.01 1 128 40 18 GLY HA3 H 3.459 0.01 1 129 40 18 GLY CA C 42.274 0.04 1 130 40 18 GLY N N 111.188 0.04 1 131 41 19 THR H H 7.613 0 1 132 41 19 THR HA H 5.017 0.02 1 133 41 19 THR HB H 3.858 0.01 1 134 41 19 THR HG1 H 4.778 0 1 135 41 19 THR HG2 H 1.004 0 1 136 41 19 THR CA C 56.553 0.03 1 137 41 19 THR CB C 71.966 0.09 1 138 41 19 THR CG2 C 18.624 0.05 1 139 41 19 THR N N 106.228 0.02 1 140 42 20 ILE H H 9.555 0.02 1 141 42 20 ILE HA H 4.934 0 1 142 42 20 ILE HB H 1.769 0 1 143 42 20 ILE HG12 H 1.555 0 1 144 42 20 ILE HG13 H 1.172 0.01 1 145 42 20 ILE HG2 H 1.558 0.01 1 146 42 20 ILE HD1 H 0.821 0.03 1 147 42 20 ILE CA C 57.584 0.04 1 148 42 20 ILE CB C 38.525 0.06 1 149 42 20 ILE CG1 C 14.281 0.07 1 150 42 20 ILE CG2 C 23.627 0 1 151 42 20 ILE CD1 C 13.819 0 1 152 42 20 ILE N N 128.127 0.45 1 153 43 21 ASP H H 9.483 0.01 1 154 43 21 ASP HA H 5.403 0 1 155 43 21 ASP HB2 H 3.161 0 1 156 43 21 ASP HB3 H 2.693 0.01 1 157 43 21 ASP CA C 49.372 0.02 1 158 43 21 ASP CB C 38.658 0.03 1 159 43 21 ASP N N 129.569 0.02 1 160 44 22 LEU H H 8.072 0 1 161 44 22 LEU HA H 2.889 0 1 162 44 22 LEU HB2 H 1.401 0.01 1 163 44 22 LEU HB3 H 0.7 0 1 164 44 22 LEU HG H 1.204 0 1 165 44 22 LEU HD1 H 0.647 0 1 166 44 22 LEU HD2 H 0.287 0 1 167 44 22 LEU CA C 55.567 0.03 1 168 44 22 LEU CB C 38.155 0.06 1 169 44 22 LEU CG C 23.771 0.09 1 170 44 22 LEU CD1 C 22.927 0.1 1 171 44 22 LEU CD2 C 19.702 0.03 1 172 44 22 LEU N N 119.453 0.04 1 173 45 23 LYS H H 7.709 0 1 174 45 23 LYS HA H 3.753 0 1 175 45 23 LYS HB2 H 1.825 0.01 1 176 45 23 LYS HG2 H 1.372 0.01 1 177 45 23 LYS HG3 H 1.372 0 1 178 45 23 LYS HD2 H 1.618 0 1 179 45 23 LYS HE2 H 2.933 0 1 180 45 23 LYS CA C 57.592 0.04 1 181 45 23 LYS CB C 28.924 0.11 1 182 45 23 LYS CG C 22.626 0.16 1 183 45 23 LYS CD C 26.532 0 1 184 45 23 LYS CE C 39.598 0.03 1 185 45 23 LYS N N 118.248 0.07 1 186 46 24 GLU H H 9.035 0 1 187 46 24 GLU HA H 4.008 0 1 188 46 24 GLU HB2 H 2.664 0 1 189 46 24 GLU HB3 H 2.422 0 1 190 46 24 GLU HG2 H 2.214 0.02 1 191 46 24 GLU CA C 56.68 0.04 1 192 46 24 GLU CB C 26.165 0.03 1 193 46 24 GLU CG C 34.966 0.04 1 194 46 24 GLU N N 121.251 0.04 1 195 47 25 ALA H H 8.651 0 1 196 47 25 ALA HA H 3.977 0 1 197 47 25 ALA HB H 1.372 0.01 1 198 47 25 ALA CA C 53.063 0.07 1 199 47 25 ALA CB C 15.366 0.01 1 200 47 25 ALA N N 124.534 0.03 1 201 48 26 LEU H H 8.966 0.01 1 202 48 26 LEU HA H 3.939 0.01 1 203 48 26 LEU HB2 H 1.836 0.01 1 204 48 26 LEU HG H 1.336 0 1 205 48 26 LEU HD1 H 0.746 0 1 206 48 26 LEU HD2 H 0.296 0 1 207 48 26 LEU CA C 55.207 0.04 1 208 48 26 LEU CB C 38.376 0.07 1 209 48 26 LEU CG C 23.155 0 1 210 48 26 LEU CD1 C 20.646 0 1 211 48 26 LEU CD2 C 19.137 0 1 212 48 26 LEU N N 117.776 0.04 1 213 49 27 ALA H H 8.301 0.01 1 214 49 27 ALA HA H 4.146 0 1 215 49 27 ALA HB H 1.522 0 1 216 49 27 ALA CA C 52.605 0.03 1 217 49 27 ALA CB C 15.309 0.03 1 218 49 27 ALA N N 123.813 0.02 1 219 50 28 ALA H H 7.841 0 1 220 50 28 ALA HA H 4.357 0 1 221 50 28 ALA HB H 1.895 0 1 222 50 28 ALA CA C 52.393 0.03 1 223 50 28 ALA CB C 15.785 0.03 1 224 50 28 ALA N N 122.316 0.02 1 225 51 29 GLY H H 9.023 0 1 226 51 29 GLY HA2 H 4.022 0.01 1 227 51 29 GLY HA3 H 3.551 0.01 1 228 51 29 GLY CA C 45.277 0.02 1 229 51 29 GLY N N 105.942 0.05 1 230 52 30 SER H H 8.554 0.01 1 231 52 30 SER HA H 3.974 0.02 1 232 52 30 SER HB2 H 3.548 0 1 233 52 30 SER HB3 H 3.548 0 1 234 52 30 SER CA C 59.099 0.04 1 235 52 30 SER CB C 60.595 0.01 1 236 52 30 SER N N 116.585 0.03 1 237 53 31 ALA H H 7.487 0 1 238 53 31 ALA HA H 4.14 0 1 239 53 31 ALA HB H 1.205 0 1 240 53 31 ALA CA C 51.912 0.02 1 241 53 31 ALA CB C 14.968 0.05 1 242 53 31 ALA N N 121.636 0.03 1 243 54 32 ALA H H 8.538 0 1 244 54 32 ALA HA H 3.854 0.01 1 245 54 32 ALA HB H 1.536 0 1 246 54 32 ALA CA C 53.041 0 1 247 54 32 ALA CB C 15.232 0.05 1 248 54 32 ALA N N 121.715 0.03 1 249 55 33 PHE H H 8.245 0 1 250 55 33 PHE HA H 3.201 0 1 251 55 33 PHE HB2 H 3.268 0.01 1 252 55 33 PHE HB3 H 2.736 0 1 253 55 33 PHE HE2 H 6.83 0 1 254 55 33 PHE CA C 59.175 0.03 1 255 55 33 PHE CB C 36.213 0.05 1 256 55 33 PHE N N 117.553 0.03 1 257 56 34 ASP H H 7.541 0 1 258 56 34 ASP HA H 4.2 0 1 259 56 34 ASP HB2 H 2.709 0.01 1 260 56 34 ASP CA C 54.651 0.02 1 261 56 34 ASP CB C 37.382 0.02 1 262 56 34 ASP N N 114.86 0.03 1 263 57 35 LYS H H 7.506 0 1 264 57 35 LYS HA H 3.959 0 1 265 57 35 LYS HB2 H 1.811 0 1 266 57 35 LYS HG2 H 1.457 0.01 1 267 57 35 LYS CA C 55.015 0.02 1 268 57 35 LYS CB C 29.647 0.06 1 269 57 35 LYS CG C 22.495 0.12 1 270 57 35 LYS CD C 26.154 0 1 271 57 35 LYS N N 118.908 0.04 1 272 58 36 LEU H H 7.779 0 1 273 58 36 LEU HA H 4.049 0 1 274 58 36 LEU HB2 H 1.528 0 1 275 58 36 LEU HB3 H 1.215 0 1 276 58 36 LEU HG H 1.572 0 1 277 58 36 LEU HD1 H 0.755 0 1 278 58 36 LEU HD2 H 0.484 0 1 279 58 36 LEU CA C 52.184 0.02 1 280 58 36 LEU CB C 40.609 0.03 1 281 58 36 LEU CG C 24.087 0 1 282 58 36 LEU CD1 C 21.34 1.35 1 283 58 36 LEU CD2 C 22.722 0.02 1 284 58 36 LEU N N 119.293 0.04 1 285 59 37 ASP H H 6.728 0.01 1 286 59 37 ASP HA H 5.26 0 1 287 59 37 ASP HB2 H 2.516 0.01 1 288 59 37 ASP HB3 H 1.743 0.01 1 289 59 37 ASP CA C 49.053 0.04 1 290 59 37 ASP CB C 38.713 0.22 1 291 59 37 ASP N N 115.964 0.04 1 292 60 38 PRO HA H 4.388 0 1 293 60 38 PRO HD2 H 4.138 0 1 294 60 38 PRO HD3 H 3.169 0 1 295 60 38 PRO CA C 62.509 0.11 1 296 60 38 PRO CB C 28.68 0.04 1 297 60 38 PRO CG C 24.602 0.03 1 298 60 38 PRO CD C 48.837 0.04 1 299 61 39 ASP H H 7.234 0 1 300 61 39 ASP HA H 4.451 0 1 301 61 39 ASP HB2 H 2.982 0 1 302 61 39 ASP HB3 H 2.652 0.01 1 303 61 39 ASP CA C 50.171 0.02 1 304 61 39 ASP CB C 35.863 0.06 1 305 61 39 ASP N N 113.28 0.08 1 306 62 40 LYS H H 8.033 0 1 307 62 40 LYS HA H 3.904 0.01 1 308 62 40 LYS HB2 H 1.867 0.01 1 309 62 40 LYS HG2 H 1.345 0.01 1 310 62 40 LYS HE2 H 2.944 0.03 1 311 62 40 LYS CA C 54.553 0.02 1 312 62 40 LYS CB C 26.65 0.17 1 313 62 40 LYS CG C 22.159 0.15 1 314 62 40 LYS N N 114.714 0.02 1 315 63 41 ASP H H 7.926 0 1 316 63 41 ASP HA H 4.623 0.01 1 317 63 41 ASP HB2 H 2.976 0.02 1 318 63 41 ASP HB3 H 2.486 0.01 1 319 63 41 ASP CA C 50.671 0.03 1 320 63 41 ASP CB C 37.063 0.06 1 321 63 41 ASP N N 116.03 0.03 1 322 64 42 GLY H H 9.721 0 1 323 64 42 GLY HA2 H 4.309 0.01 1 324 64 42 GLY HA3 H 3.655 0.01 1 325 64 42 GLY CA C 42.607 0.03 1 326 64 42 GLY N N 110.872 0.02 1 327 65 43 THR H H 7.784 0.01 1 328 65 43 THR HA H 5.194 0.01 1 329 65 43 THR HB H 3.776 0 1 330 65 43 THR HG2 H 0.996 0 1 331 65 43 THR CA C 56.441 0.01 1 332 65 43 THR CB C 71.252 0.04 1 333 65 43 THR CG2 C 19.367 0.06 1 334 65 43 THR N N 107.848 0.05 1 335 66 44 LEU H H 9.923 0.01 1 336 66 44 LEU HA H 5.278 0 1 337 66 44 LEU HB2 H 1.824 0 1 338 66 44 LEU HB3 H 0.975 0.02 1 339 66 44 LEU HG H 0.995 0.02 1 340 66 44 LEU HD1 H 0.157 0.01 1 341 66 44 LEU HD2 H -0.041 0 1 342 66 44 LEU CA C 50.255 0.04 1 343 66 44 LEU CB C 40.006 0.09 1 344 66 44 LEU CG C 23.081 0.12 1 345 66 44 LEU CD1 C 25.2 0.07 1 346 66 44 LEU CD2 C 20.981 0.08 1 347 66 44 LEU N N 127.691 0.08 1 348 67 45 ASP H H 8.453 0 1 349 67 45 ASP HA H 4.759 0.01 1 350 67 45 ASP HB2 H 3.202 0.01 1 351 67 45 ASP HB3 H 2.556 0 1 352 67 45 ASP CA C 48.237 0.04 1 353 67 45 ASP CB C 39.484 0.14 1 354 67 45 ASP N N 123.216 0.01 1 355 68 46 ALA H H 8.528 0 1 356 68 46 ALA HA H 3.795 0.01 1 357 68 46 ALA HB H 1.367 0.01 1 358 68 46 ALA CA C 53.048 0.08 1 359 68 46 ALA CB C 15.542 0.02 1 360 68 46 ALA N N 117.662 0.03 1 361 69 47 LYS H H 7.788 0 1 362 69 47 LYS HA H 3.999 0 1 363 69 47 LYS HB2 H 1.896 0 1 364 69 47 LYS HG2 H 1.391 0 1 365 69 47 LYS HD2 H 1.667 0 1 366 69 47 LYS HE2 H 2.934 0 1 367 69 47 LYS CA C 57.011 0.02 1 368 69 47 LYS CB C 29.003 0.03 1 369 69 47 LYS CG C 22.489 0 1 370 69 47 LYS CD C 26.547 0 1 371 69 47 LYS N N 117.901 0.02 1 372 70 48 GLU H H 8.723 0 1 373 70 48 GLU HA H 4.019 0 1 374 70 48 GLU HB2 H 2.375 0 1 375 70 48 GLU HB3 H 2.272 0.01 1 376 70 48 GLU HG2 H 2.823 0.01 1 377 70 48 GLU CA C 55.988 0.03 1 378 70 48 GLU CB C 26.092 0.04 1 379 70 48 GLU CG C 35.051 0.01 1 380 70 48 GLU N N 121.49 0.04 1 381 71 49 LEU H H 7.779 0 1 382 71 49 LEU HA H 4.188 0 1 383 71 49 LEU HB2 H 1.95 0 1 384 71 49 LEU HB3 H 1.631 0 1 385 71 49 LEU HD1 H 0.897 0 1 386 71 49 LEU HD2 H 0.677 0.01 1 387 71 49 LEU CA C 51.899 0.01 1 388 71 49 LEU CB C 40.057 0.04 1 389 71 49 LEU CD1 C 20.942 0.05 1 390 71 49 LEU CD2 C 23.719 0.16 1 391 71 49 LEU N N 116.085 0.02 1 392 72 50 LYS H H 7.24 0 1 393 72 50 LYS HA H 4.066 0 1 394 72 50 LYS CA C 56.254 0 1 395 72 50 LYS CB C 29.49 0 1 396 72 50 LYS N N 123.589 0.02 1 397 73 51 GLY CA C 42.645 0.01 1 398 74 52 ARG H H 8.485 0 1 399 74 52 ARG HA H 4.555 0 1 400 74 52 ARG HB2 H 1.709 0.01 1 401 74 52 ARG HB3 H 1.576 0 1 402 74 52 ARG HG2 H 1.54 0.01 1 403 74 52 ARG CA C 54.533 0.03 1 404 74 52 ARG CB C 29.912 0.01 1 405 74 52 ARG CG C 24.756 0.13 1 406 74 52 ARG N N 119.315 0.02 1 407 75 53 VAL H H 7.907 0 1 408 75 53 VAL HA H 4.375 0 1 409 75 53 VAL HB H 1.933 0 1 410 75 53 VAL HG1 H 0.847 0 1 411 75 53 VAL HG2 H 0.84 0.01 1 412 75 53 VAL CA C 58.096 0.05 1 413 75 53 VAL CB C 33.069 0.04 1 414 75 53 VAL CG1 C 18.571 0.15 1 415 75 53 VAL N N 117.435 0.02 1 416 76 54 SER H H 9.131 0 1 417 76 54 SER HA H 4.322 0.03 1 418 76 54 SER HB2 H 4.268 0 1 419 76 54 SER HB3 H 3.981 0 1 420 76 54 SER CA C 54.908 0.02 1 421 76 54 SER CB C 62.256 0.06 1 422 76 54 SER N N 123.219 0.02 1 423 77 55 GLU H H 8.873 0 1 424 77 55 GLU HA H 3.838 0.01 1 425 77 55 GLU HB2 H 1.992 0.02 1 426 77 55 GLU HG2 H 2.321 0.02 1 427 77 55 GLU CA C 57.891 0.06 1 428 77 55 GLU CB C 26.618 0.06 1 429 77 55 GLU CG C 34.504 0.03 1 430 77 55 GLU N N 121.159 0.02 1 431 78 56 ALA H H 8.211 0 1 432 78 56 ALA HA H 4.053 0 1 433 78 56 ALA HB H 1.301 0.01 1 434 78 56 ALA CA C 52.11 0.01 1 435 78 56 ALA CB C 15.755 0.03 1 436 78 56 ALA N N 119.977 0.01 1 437 79 57 ASP H H 7.627 0 1 438 79 57 ASP HA H 4.379 0 1 439 79 57 ASP HB2 H 2.714 0.01 1 440 79 57 ASP HB3 H 2.445 0 1 441 79 57 ASP CA C 53.982 0.03 1 442 79 57 ASP CB C 37.385 0.02 1 443 79 57 ASP N N 119.126 0.02 1 444 80 58 LEU H H 8.381 0 1 445 80 58 LEU HA H 3.582 0 1 446 80 58 LEU HB2 H 1.511 0 1 447 80 58 LEU HB3 H 1.838 0.01 1 448 80 58 LEU HG H 1.41 0 1 449 80 58 LEU HD1 H 0.668 0.01 1 450 80 58 LEU HD2 H 0.674 0 1 451 80 58 LEU CA C 57.339 0.02 1 452 80 58 LEU CB C 39.217 0.07 1 453 80 58 LEU CG C 25.593 0.03 1 454 80 58 LEU CD1 C 22.253 0.37 1 455 80 58 LEU CD2 C 21.868 0 1 456 80 58 LEU N N 123.373 0.04 1 457 81 59 LYS H H 7.116 0 1 458 81 59 LYS HA H 4.102 0 1 459 81 59 LYS HB2 H 1.829 0.01 1 460 81 59 LYS HB3 H 1.835 0 1 461 81 59 LYS HG2 H 1.495 0 1 462 81 59 LYS HE2 H 2.953 0 1 463 81 59 LYS CA C 56.484 0.05 1 464 81 59 LYS CB C 29.658 0.03 1 465 81 59 LYS CG C 21.997 0 1 466 81 59 LYS N N 114.089 0.05 1 467 82 60 LYS H H 7.124 0 1 468 82 60 LYS HA H 4.007 0 1 469 82 60 LYS HB2 H 1.894 0 1 470 82 60 LYS HG2 H 1.438 0.01 1 471 82 60 LYS HE2 H 2.954 0 1 472 82 60 LYS CA C 55.87 0.25 1 473 82 60 LYS CB C 29.777 0.01 1 474 82 60 LYS CG C 22.371 0.16 1 475 82 60 LYS N N 116.802 0.01 1 476 83 61 LEU H H 7.56 0 1 477 83 61 LEU HA H 4.222 0 1 478 83 61 LEU HB2 H 1.663 0.01 1 479 83 61 LEU HB3 H 1.663 0.01 1 480 83 61 LEU HG H 1.797 0 1 481 83 61 LEU HD1 H 0.692 0 1 482 83 61 LEU HD2 H 0.729 0 1 483 83 61 LEU CA C 51.665 0.05 1 484 83 61 LEU CB C 40.591 0.03 1 485 83 61 LEU CG C 23.636 0.06 1 486 83 61 LEU CD1 C 22.132 0.08 1 487 83 61 LEU CD2 C 19.421 0.11 1 488 83 61 LEU N N 117.737 0.04 1 489 84 62 ASP H H 6.957 0.01 1 490 84 62 ASP HA H 5.098 0 1 491 84 62 ASP HB2 H 2.834 0 1 492 84 62 ASP HB3 H 2.243 0 1 493 84 62 ASP CA C 48.779 0.02 1 494 84 62 ASP CB C 40.102 0 1 495 84 62 ASP N N 117.542 0.02 1 496 85 63 PRO HA H 4.354 0.02 1 497 85 63 PRO HB2 H 2.267 0.01 1 498 85 63 PRO HG2 H 1.984 0.01 1 499 85 63 PRO HD2 H 4.098 0.01 1 500 85 63 PRO HD3 H 3.622 0 1 501 85 63 PRO CA C 62.138 0.01 1 502 85 63 PRO CB C 29.2 0 1 503 85 63 PRO CD C 48.625 0.05 1 504 86 64 ASP H H 7.203 0 1 505 86 64 ASP HA H 4.624 0.01 1 506 86 64 ASP HB2 H 3.053 0 1 507 86 64 ASP HB3 H 2.555 0.01 1 508 86 64 ASP CA C 49.367 0.01 1 509 86 64 ASP CB C 36.15 0.02 1 510 86 64 ASP N N 111.385 0.06 1 511 87 65 ASN H H 8.06 0 1 512 87 65 ASN HA H 4.355 0 1 513 87 65 ASN HB2 H 2.98 0 1 514 87 65 ASN HB3 H 2.613 0 1 515 87 65 ASN CA C 51.972 0.03 1 516 87 65 ASN CB C 34.807 0.01 1 517 87 65 ASN N N 114.484 0.03 1 518 88 66 ASP H H 8.207 0 1 519 88 66 ASP HA H 4.622 0 1 520 88 66 ASP HB2 H 2.942 0 1 521 88 66 ASP HB3 H 2.461 0 1 522 88 66 ASP CA C 50.655 0.02 1 523 88 66 ASP CB C 37.18 0.03 1 524 88 66 ASP N N 116.312 0.02 1 525 89 67 GLY H H 9.522 0 1 526 89 67 GLY HA2 H 4.229 0.01 1 527 89 67 GLY HA3 H 3.515 0.01 1 528 89 67 GLY CA C 42.513 0.02 1 529 89 67 GLY N N 111.281 0.05 1 530 90 68 THR H H 7.809 0 1 531 90 68 THR HA H 4.974 0 1 532 90 68 THR HB H 3.786 0 1 533 90 68 THR HG2 H 0.977 0.01 1 534 90 68 THR CA C 56.188 0.05 1 535 90 68 THR CB C 71.505 0.05 1 536 90 68 THR CG2 C 18.619 0.02 1 537 90 68 THR N N 107.092 0.04 1 538 91 69 LEU H H 9.365 0.09 1 539 91 69 LEU HA H 5.723 0.01 1 540 91 69 LEU HB2 H 2.044 0.01 1 541 91 69 LEU HB3 H 1.523 0.02 1 542 91 69 LEU HG H 1.6 0 1 543 91 69 LEU HD1 H 0.948 0 1 544 91 69 LEU HD2 H 0.785 0.01 1 545 91 69 LEU CA C 50.004 0.04 1 546 91 69 LEU CB C 40.524 0.04 1 547 91 69 LEU CG C 24.16 0 1 548 91 69 LEU CD1 C 24.027 0.08 1 549 91 69 LEU CD2 C 21.837 0.06 1 550 91 69 LEU N N 124.465 0.03 1 551 92 70 ASP H H 9.175 0 1 552 92 70 ASP HA H 5.163 0 1 553 92 70 ASP HB2 H 2.942 0.26 1 554 92 70 ASP HB3 H 2.684 0 1 555 92 70 ASP CA C 49.553 0.03 1 556 92 70 ASP CB C 38.049 0.03 1 557 92 70 ASP N N 126.095 0.01 1 558 93 71 LYS H H 8.313 0 1 559 93 71 LYS HA H 4.079 0 1 560 93 71 LYS HB2 H 0.748 0.27 1 561 93 71 LYS HB3 H 1.29 0 1 562 93 71 LYS HG2 H 0.612 0 1 563 93 71 LYS HD2 H 0.352 0 1 564 93 71 LYS HE2 H 2.876 0 1 565 93 71 LYS HE3 H 2.876 0 1 566 93 71 LYS CA C 58.629 0.03 1 567 93 71 LYS CB C 28.394 0.03 1 568 93 71 LYS N N 119.535 0.01 1 569 94 72 LYS H H 7.667 0 1 570 94 72 LYS HA H 3.844 0 1 571 94 72 LYS HB2 H 1.828 0.01 1 572 94 72 LYS HB3 H 1.83 0 1 573 94 72 LYS HG2 H 1.361 0 1 574 94 72 LYS HD2 H 1.632 0 1 575 94 72 LYS HE2 H 2.809 0 1 576 94 72 LYS CA C 57.343 0.05 1 577 94 72 LYS CB C 28.977 0.09 1 578 94 72 LYS CG C 22.393 0 1 579 94 72 LYS CD C 26.56 0 1 580 94 72 LYS N N 118.763 0.03 1 581 95 73 GLU H H 9.057 0.01 1 582 95 73 GLU HA H 4.082 0 1 583 95 73 GLU HB2 H 2.521 0 1 584 95 73 GLU HB3 H 2.252 0 1 585 95 73 GLU HG2 H 3.036 0 1 586 95 73 GLU HG3 H 2.246 0 1 587 95 73 GLU CA C 56.051 0.04 1 588 95 73 GLU CB C 27.033 0.07 1 589 95 73 GLU CG C 34.078 0.07 1 590 95 73 GLU N N 120.764 0.03 1 591 96 74 TYR H H 9.292 0.03 1 592 96 74 TYR HA H 4.023 0 1 593 96 74 TYR HB2 H 3.108 0.04 1 594 96 74 TYR HB3 H 3.055 0 1 595 96 74 TYR HD1 H 6.819 0 1 596 96 74 TYR HE1 H 6.568 0 1 597 96 74 TYR CA C 60.587 0.05 1 598 96 74 TYR CB C 38.1 0.03 1 599 96 74 TYR CE1 C 115.315 0 1 600 96 74 TYR N N 123.703 0.02 1 601 97 75 LEU H H 8.995 0.01 1 602 97 75 LEU HA H 3.942 0.01 1 603 97 75 LEU HB2 H 1.908 0.03 1 604 97 75 LEU HB3 H 1.427 0.01 1 605 97 75 LEU CA C 55.142 0.05 1 606 97 75 LEU CB C 36.943 0.03 1 607 97 75 LEU CG C 24.439 0 1 608 97 75 LEU CD1 C 22.759 0 1 609 97 75 LEU CD2 C 18.87 0 1 610 97 75 LEU N N 116.903 0.02 1 611 98 76 ALA H H 8.19 0 1 612 98 76 ALA HA H 4.169 0 1 613 98 76 ALA HB H 1.463 0 1 614 98 76 ALA CA C 52.484 0.05 1 615 98 76 ALA CB C 15.009 0 1 616 98 76 ALA N N 123.704 0.01 1 617 99 77 ALA H H 7.581 0.01 1 618 99 77 ALA HA H 4.09 0 1 619 99 77 ALA HB H 1.452 0 1 620 99 77 ALA CA C 52.071 0.02 1 621 99 77 ALA CB C 15.213 0.05 1 622 99 77 ALA N N 123.191 0.03 1 623 100 78 VAL H H 7.976 0 1 624 100 78 VAL HA H 3.161 0 1 625 100 78 VAL HB H 2.229 0.01 1 626 100 78 VAL HG1 H 0.757 0 1 627 100 78 VAL HG2 H 0.635 0 1 628 100 78 VAL CA C 64.459 0.05 1 629 100 78 VAL CB C 28.328 0.07 1 630 100 78 VAL CG1 C 20.974 0.04 1 631 100 78 VAL CG2 C 18.896 0.02 1 632 100 78 VAL N N 119.95 0.03 1 633 101 79 GLU H H 8.34 0 1 634 101 79 GLU HA H 3.643 0.01 1 635 101 79 GLU HB2 H 2.057 0.01 1 636 101 79 GLU HG2 H 2.211 0.03 1 637 101 79 GLU HG3 H 2.105 0 1 638 101 79 GLU CA C 57.31 0.04 1 639 101 79 GLU CB C 26.836 0.07 1 640 101 79 GLU CG C 33.472 0.04 1 641 101 79 GLU N N 120.101 0.03 1 642 102 80 ALA H H 7.988 0 1 643 102 80 ALA HA H 4.084 0.01 1 644 102 80 ALA HB H 1.407 0 1 645 102 80 ALA CA C 52.367 0.01 1 646 102 80 ALA CB C 15.292 0.04 1 647 102 80 ALA N N 120.119 0.03 1 648 103 81 GLN H H 8.197 0 1 649 103 81 GLN HA H 3.972 0.01 1 650 103 81 GLN HB2 H 2.115 0.02 1 651 103 81 GLN HB3 H 2.054 0 1 652 103 81 GLN HG2 H 1.88 0.01 1 653 103 81 GLN HG3 H 1.872 0 1 654 103 81 GLN CA C 54.397 0.03 1 655 103 81 GLN CB C 28.894 2.68 1 656 103 81 GLN CG C 30.796 0 1 657 103 81 GLN N N 119.86 0.02 1 658 104 82 PHE H H 8.836 0 1 659 104 82 PHE HA H 3.692 0.01 1 660 104 82 PHE HB2 H 3.435 0 1 661 104 82 PHE HB3 H 2.672 0 1 662 104 82 PHE HD2 H 6.791 0.01 1 663 104 82 PHE HE2 H 6.939 0 1 664 104 82 PHE CA C 58.923 0.03 1 665 104 82 PHE CB C 36.703 0.05 1 666 104 82 PHE N N 121.79 0.05 1 667 105 83 LYS H H 7.804 0 1 668 105 83 LYS HA H 3.956 0 1 669 105 83 LYS HB2 H 1.885 0.01 1 670 105 83 LYS HE2 H 2.9 0.04 1 671 105 83 LYS CA C 57.036 0.05 1 672 105 83 LYS CB C 29.538 0.12 1 673 105 83 LYS CG C 23.184 0 1 674 105 83 LYS CD C 27.005 0 1 675 105 83 LYS N N 116.054 0.02 1 676 106 84 ALA H H 7.704 0.01 1 677 106 84 ALA HA H 3.929 0.01 1 678 106 84 ALA HB H 1.369 0 1 679 106 84 ALA CA C 51.813 0.03 1 680 106 84 ALA CB C 15.303 0.14 1 681 106 84 ALA N N 121.327 0.02 1 682 107 85 ALA H H 7.57 0 1 683 107 85 ALA HA H 3.992 0 1 684 107 85 ALA HB H 1.028 0 1 685 107 85 ALA CA C 48.916 0.04 1 686 107 85 ALA CB C 15.287 0.03 1 687 107 85 ALA N N 117.123 0.02 1 688 108 86 ASN H H 7.142 0 1 689 108 86 ASN HA H 5.284 0 1 690 108 86 ASN HB2 H 2.875 0 1 691 108 86 ASN HB3 H 1.669 0 1 692 108 86 ASN CA C 47.043 0.02 1 693 108 86 ASN CB C 36.411 0.03 1 694 108 86 ASN N N 114.814 0.03 1 695 109 87 PRO HD2 H 3.777 0 1 696 109 87 PRO HD3 H 3.275 0 1 697 109 87 PRO CD C 48.16 0.04 1 698 113 91 GLY HA2 H 4.324 0 1 699 113 91 GLY HA3 H 3.893 0 1 700 113 91 GLY CA C 42.78 0.04 1 701 114 92 THR H H 7.573 0 1 702 114 92 THR HA H 5.39 0.01 1 703 114 92 THR HB H 3.867 0 1 704 114 92 THR HG2 H 1.093 0 1 705 114 92 THR CA C 56.737 0.04 1 706 114 92 THR CB C 71.725 0.05 1 707 114 92 THR CG2 C 19.346 0 1 708 114 92 THR N N 107.441 0.05 1 709 115 93 ILE H H 9.813 0 1 710 115 93 ILE HA H 4.798 0.01 1 711 115 93 ILE HB H 1.572 0.01 1 712 115 93 ILE HG12 H 0.524 0 1 713 115 93 ILE HG13 H 0.368 0.01 1 714 115 93 ILE HG2 H 0.735 0 1 715 115 93 ILE HD1 H 0.052 0 1 716 115 93 ILE CA C 56.781 0.05 1 717 115 93 ILE CB C 36.756 0.04 1 718 115 93 ILE CG1 C 25.527 0.05 1 719 115 93 ILE CG2 C 14.643 0.04 1 720 115 93 ILE CD1 C 11.7 0.03 1 721 115 93 ILE N N 129.664 0.01 1 722 116 94 ASP H H 8.733 0.01 1 723 116 94 ASP HA H 4.77 0.01 1 724 116 94 ASP HB2 H 3.221 0.01 1 725 116 94 ASP HB3 H 2.555 0 1 726 116 94 ASP CA C 48.892 0.26 1 727 116 94 ASP CB C 39.272 0.11 1 728 116 94 ASP N N 128.266 0.02 1 729 117 95 ALA H H 8.577 0 1 730 117 95 ALA HA H 3.83 0.01 1 731 117 95 ALA HB H 1.435 0.01 1 732 117 95 ALA CA C 53.234 0.13 1 733 117 95 ALA CB C 15.765 0.05 1 734 117 95 ALA N N 118.608 0.02 1 735 118 96 ARG H H 7.832 0 1 736 118 96 ARG HA H 4.016 0 1 737 118 96 ARG HB2 H 1.9 0 1 738 118 96 ARG HB3 H 1.901 0 1 739 118 96 ARG HG2 H 1.606 0 1 740 118 96 ARG HD2 H 3.181 0 1 741 118 96 ARG CA C 56.518 0.03 1 742 118 96 ARG CB C 26.942 0.04 1 743 118 96 ARG N N 119.152 0.03 1 744 119 97 GLU H H 8.629 0.03 1 745 119 97 GLU HA H 3.955 0 1 746 119 97 GLU HB2 H 2.297 0.02 1 747 119 97 GLU HG2 H 2.779 0.05 1 748 119 97 GLU HG3 H 2.755 0 1 749 119 97 GLU CA C 56.058 0.04 1 750 119 97 GLU CB C 26.079 0.01 1 751 119 97 GLU CG C 34.429 0 1 752 119 97 GLU N N 121.349 0.01 1 753 120 98 LEU H H 8.771 0.01 1 754 120 98 LEU HA H 3.704 0 1 755 120 98 LEU HB2 H 1.797 0 1 756 120 98 LEU HB3 H 1.259 0 1 757 120 98 LEU HG H 1.407 0.39 1 758 120 98 LEU HD1 H 0.719 0 1 759 120 98 LEU HD2 H 0.65 0 1 760 120 98 LEU CA C 54.303 0.05 1 761 120 98 LEU CB C 39.562 0.03 1 762 120 98 LEU CG C 23.108 0 1 763 120 98 LEU CD1 C 22.525 0.02 1 764 120 98 LEU CD2 C 20.763 0.03 1 765 120 98 LEU N N 121.654 0.02 1 766 121 99 ALA H H 7.034 0 1 767 121 99 ALA HA H 4.269 0 1 768 121 99 ALA HB H 1.432 0 1 769 121 99 ALA CA C 49.143 0.03 1 770 121 99 ALA CB C 16.187 0.02 1 771 121 99 ALA N N 116.084 0.02 1 772 122 100 SER H H 7.435 0.01 1 773 122 100 SER HA H 4.684 0.01 1 774 122 100 SER HB2 H 3.346 0 1 775 122 100 SER HB3 H 3.053 0 1 776 122 100 SER CA C 55.12 0.02 1 777 122 100 SER CB C 60.794 0 1 778 122 100 SER N N 115.925 0.07 1 779 123 101 PRO HA H 4.298 0 1 780 123 101 PRO HB2 H 2.364 0.01 1 781 123 101 PRO HB3 H 2.063 0 1 782 123 101 PRO HG2 H 2.913 1.02 1 783 123 101 PRO HG3 H 3.976 0 1 784 123 101 PRO CA C 63.871 0.03 1 785 123 101 PRO CB C 28.859 0.02 1 786 123 101 PRO CG C 25.527 0 1 787 123 101 PRO CD C 42.649 0 1 788 124 102 ALA H H 8.472 0.01 1 789 124 102 ALA HA H 4.077 0.01 1 790 124 102 ALA HB H 1.194 0 1 791 124 102 ALA CA C 51.942 0.04 1 792 124 102 ALA CB C 15.661 0.1 1 793 124 102 ALA N N 119.82 0.02 1 794 125 103 GLY H H 8.202 0.01 1 795 125 103 GLY HA2 H 4.423 0 1 796 125 103 GLY HA3 H 3.415 0 1 797 125 103 GLY CA C 44.403 0.02 1 798 125 103 GLY N N 110.762 0.04 1 799 126 104 SER H H 8.81 0 1 800 126 104 SER HA H 4.123 0.01 1 801 126 104 SER HB2 H 3.902 0 1 802 126 104 SER HB3 H 3.903 0 1 803 126 104 SER CA C 58.991 0.05 1 804 126 104 SER CB C 59.986 0.02 1 805 126 104 SER N N 118.044 0.02 1 806 127 105 ALA H H 7.575 0 1 807 127 105 ALA HA H 4.164 0.01 1 808 127 105 ALA HB H 1.397 0.01 1 809 127 105 ALA CA C 51.998 0.04 1 810 127 105 ALA CB C 14.768 0.05 1 811 127 105 ALA N N 123.804 0.03 1 812 128 106 LEU H H 7.555 0 1 813 128 106 LEU HA H 3.873 0 1 814 128 106 LEU HB2 H 2.367 0.01 1 815 128 106 LEU HB3 H 1.112 0 1 816 128 106 LEU HG H 1.26 0.01 1 817 128 106 LEU HD1 H 0.893 0 1 818 128 106 LEU HD2 H 0.682 0 1 819 128 106 LEU CA C 55.634 0.05 1 820 128 106 LEU CB C 38.142 0.04 1 821 128 106 LEU CG C 24.284 0.06 1 822 128 106 LEU CD1 C 21.57 0.05 1 823 128 106 LEU CD2 C 24.316 0 1 824 128 106 LEU N N 120.079 0.02 1 825 129 107 VAL H H 8.414 0 1 826 129 107 VAL HA H 3.105 0.01 1 827 129 107 VAL HB H 2.17 0.01 1 828 129 107 VAL HG1 H 0.915 0 1 829 129 107 VAL HG2 H 0.906 0 1 830 129 107 VAL CA C 64.482 0.04 1 831 129 107 VAL CB C 28.59 0.04 1 832 129 107 VAL CG1 C 20.462 0 1 833 129 107 VAL CG2 C 19.995 0.01 1 834 129 107 VAL N N 120.235 0.02 1 835 130 108 ASN H H 7.739 0.01 1 836 130 108 ASN HA H 4.338 0 1 837 130 108 ASN HB2 H 2.824 0.01 1 838 130 108 ASN HB3 H 2.82 0 1 839 130 108 ASN CA C 53.586 0.02 1 840 130 108 ASN CB C 36.151 0.04 1 841 130 108 ASN N N 114.831 0.02 1 842 131 109 LEU H H 7.249 0.02 1 843 131 109 LEU HA H 4.468 0 1 844 131 109 LEU HB2 H 1.893 0.01 1 845 131 109 LEU HB3 H 1.141 0 1 846 131 109 LEU HG H 1.79 0.01 1 847 131 109 LEU HD1 H 0.529 0 1 848 131 109 LEU HD2 H 0.501 0 1 849 131 109 LEU CA C 53.322 0.06 1 850 131 109 LEU CB C 41.107 0.01 1 851 131 109 LEU CG C 23.49 0 1 852 131 109 LEU CD1 C 23.255 0.11 1 853 131 109 LEU CD2 C 18.054 0.03 1 854 131 109 LEU N N 113.429 0.04 1 855 132 110 ILE H H 7.513 0.01 1 856 132 110 ILE HA H 4.495 0 1 857 132 110 ILE HB H 2.115 0 1 858 132 110 ILE HG12 H 1.095 0.01 1 859 132 110 ILE HG13 H 0.658 0 1 860 132 110 ILE HG2 H 0.76 0 1 861 132 110 ILE HD1 H 0.053 0 1 862 132 110 ILE CA C 59.605 0.05 1 863 132 110 ILE CB C 35.393 0.03 1 864 132 110 ILE CG1 C 22.463 0.05 1 865 132 110 ILE CG2 C 16.097 0.05 1 866 132 110 ILE CD1 C 8.903 0.12 1 867 132 110 ILE N N 109.598 0.07 1 868 133 111 ARG H H 8.22 0 1 869 133 111 ARG HA H 4.515 0.01 1 870 133 111 ARG HB2 H 1.933 0.01 1 871 133 111 ARG HB3 H 1.942 0 1 872 133 111 ARG HG2 H 0.745 0 1 873 133 111 ARG HD2 H 2.116 0 1 874 133 111 ARG CA C 54.325 0.05 1 875 133 111 ARG CB C 27.552 0 1 876 133 111 ARG N N 120.874 0.05 1 stop_ save_