data_26052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MapZ extracellular domain first subdomain ; _BMRB_accession_number 26052 _BMRB_flat_file_name bmr26052.str _Entry_type original _Submission_date 2016-05-11 _Accession_date 2016-05-11 _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 Jean Nicolas L. . 2 Manuse Sylvie . . 3 Guinot Megane . . 4 Bougault Catherine M. . 5 Grangeasse Christophe . . 6 Simorre Jean-Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 697 "13C chemical shifts" 557 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-12 update BMRB 'update entry citation' 2016-06-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26053 MapZ_SY stop_ _Original_release_date 2016-06-27 save_ ############################# # Citation for this entry # ############################# save_Journal_article _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-function analysis of the extracellular domain of the pneumococcal cell division site positioning protein MapZ ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27346279 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Manuse Sylvie . . 2 Jean Nicolas L. . 3 Guinot Megane . . 4 Lavergne Jean-Pierre . . 5 Laguri Cedric . . 6 Bougault Catherine M. . 7 'Van Nieuwenhze' Michael S. . 8 Grangeasse Christophe . . 9 Simorre Jean-Pierre . . stop_ _Journal_abbreviation 'Nat. commun.' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12071 _Page_last 12071 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MapZ_QG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MapZ QG' $MapZ_QG stop_ _System_molecular_weight 14847.4638 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MapZ_QG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MapZ_QG _Molecular_mass 14847.4638 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; GHMQVARSTKEIETSQSTTA NQSDVDDFNTLYDAFYTNSN KTALKNSQFDKLSQLKTLLD KLEGSREHTLAKSKYDSLAT QIKAIQDVNAQFEKPAIVDG VLDTNAKAKSDAKFTDIKTG NTELDKVLDKAISLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 GLN 5 5 VAL 6 6 ALA 7 7 ARG 8 8 SER 9 9 THR 10 10 LYS 11 11 GLU 12 12 ILE 13 13 GLU 14 14 THR 15 15 SER 16 16 GLN 17 17 SER 18 18 THR 19 19 THR 20 20 ALA 21 21 ASN 22 22 GLN 23 23 SER 24 24 ASP 25 25 VAL 26 26 ASP 27 27 ASP 28 28 PHE 29 29 ASN 30 30 THR 31 31 LEU 32 32 TYR 33 33 ASP 34 34 ALA 35 35 PHE 36 36 TYR 37 37 THR 38 38 ASN 39 39 SER 40 40 ASN 41 41 LYS 42 42 THR 43 43 ALA 44 44 LEU 45 45 LYS 46 46 ASN 47 47 SER 48 48 GLN 49 49 PHE 50 50 ASP 51 51 LYS 52 52 LEU 53 53 SER 54 54 GLN 55 55 LEU 56 56 LYS 57 57 THR 58 58 LEU 59 59 LEU 60 60 ASP 61 61 LYS 62 62 LEU 63 63 GLU 64 64 GLY 65 65 SER 66 66 ARG 67 67 GLU 68 68 HIS 69 69 THR 70 70 LEU 71 71 ALA 72 72 LYS 73 73 SER 74 74 LYS 75 75 TYR 76 76 ASP 77 77 SER 78 78 LEU 79 79 ALA 80 80 THR 81 81 GLN 82 82 ILE 83 83 LYS 84 84 ALA 85 85 ILE 86 86 GLN 87 87 ASP 88 88 VAL 89 89 ASN 90 90 ALA 91 91 GLN 92 92 PHE 93 93 GLU 94 94 LYS 95 95 PRO 96 96 ALA 97 97 ILE 98 98 VAL 99 99 ASP 100 100 GLY 101 101 VAL 102 102 LEU 103 103 ASP 104 104 THR 105 105 ASN 106 106 ALA 107 107 LYS 108 108 ALA 109 109 LYS 110 110 SER 111 111 ASP 112 112 ALA 113 113 LYS 114 114 PHE 115 115 THR 116 116 ASP 117 117 ILE 118 118 LYS 119 119 THR 120 120 GLY 121 121 ASN 122 122 THR 123 123 GLU 124 124 LEU 125 125 ASP 126 126 LYS 127 127 VAL 128 128 LEU 129 129 ASP 130 130 LYS 131 131 ALA 132 132 ILE 133 133 SER 134 134 LEU 135 135 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q8DR55 'Mid-cell-anchored protein Z (MapZ)' . . . . . stop_ 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 $MapZ_QG firmicutes 1313 Bacteria . Streptococcus pneumoniae R6 mapZ stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MapZ_QG 'recombinant technology' 'Escherichia coli' Escherichia coli . Plasmid pETPhos-MapZextra1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MapZ_QG 2.0 mM '[U-100% 13C; U-100% 15N]' Tris 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Aria _Saveframe_category software _Name Aria _Version 2.3.1 loop_ _Vendor _Address _Electronic_address 'W. Rieping, M. Habeck, B. Bardiaux, A. Bernard, T.E. Malliavin and M. Nilges' . http://aria.pasteur.fr stop_ loop_ _Task 'Structure calculation' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'A. Brunger, P. Adams, G. Clore, P. Gros, M. Nilges and R. Read' . . stop_ loop_ _Task Refinement stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_Talos+ _Saveframe_category software _Name Talos+ _Version 1 loop_ _Vendor _Address _Electronic_address 'Y. Shen, F. Delaglio, G. Cornilescu and A. Bax' . . stop_ loop_ _Task 'Data analysis' stop_ _Details . save_ save_Unio10 _Saveframe_category software _Name Unio10' _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'T. Herrmann' . . stop_ loop_ _Task Peakpicking stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version any loop_ _Vendor _Address _Electronic_address 'F. Delaglio, S. Grzesiek,G.W. Vuister, G. Zhu, J. Pfeifer and A. Bax' . . stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_1 save_ save_2D_1H-13C_HSQC/HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.5 . pH pressure 1.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HN(CA)CO' '3D HNCO' '3D HNCACB' '3D HN(CO)CACB' '3D C(CO)NH' '3D 1H-15N NOESY' '3D H(CCO)NH' '2D 1H-13C HSQC/HMQC' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MapZ QG' _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 5 5 VAL C C 175.572 0.005 1 2 5 5 VAL CA C 62.343 0.022 1 3 5 5 VAL CB C 32.898 0.022 1 4 5 5 VAL CG1 C 20.880 0.1 1 5 6 6 ALA H H 8.459 0.003 1 6 6 6 ALA HA H 4.353 0.0 1 7 6 6 ALA HB H 1.384 0.01 1 8 6 6 ALA C C 176.523 0.01 1 9 6 6 ALA CA C 52.529 0.045 1 10 6 6 ALA CB C 19.266 0.007 1 11 6 6 ALA N N 128.913 0.068 1 12 7 7 ARG H H 7.935 0.003 1 13 7 7 ARG C C 180.968 0.1 1 14 7 7 ARG CA C 57.444 0.1 1 15 7 7 ARG CB C 31.651 0.1 1 16 7 7 ARG N N 126.235 0.043 1 17 9 9 THR HG2 H 1.219 0.01 1 18 9 9 THR C C 174.487 0.012 1 19 9 9 THR CA C 62.020 0.001 1 20 9 9 THR CB C 69.784 0.021 1 21 9 9 THR CG2 C 21.799 0.05 1 22 10 10 LYS H H 8.391 0.001 1 23 10 10 LYS HA H 4.314 0.0 1 24 10 10 LYS HB2 H 1.748 0.01 2 25 10 10 LYS HB3 H 1.824 0.01 2 26 10 10 LYS C C 176.486 0.017 1 27 10 10 LYS CA C 56.529 0.008 1 28 10 10 LYS CB C 32.993 0.039 1 29 10 10 LYS CG C 24.685 0.1 1 30 10 10 LYS CD C 29.068 0.1 1 31 10 10 LYS CE C 42.189 0.1 1 32 10 10 LYS N N 123.792 0.038 1 33 11 11 GLU H H 8.459 0.001 1 34 11 11 GLU HA H 4.260 0.002 1 35 11 11 GLU HB2 H 2.032 0.005 1 36 11 11 GLU HB3 H 2.032 0.005 1 37 11 11 GLU C C 176.513 0.008 1 38 11 11 GLU CA C 56.876 0.057 1 39 11 11 GLU CB C 30.173 0.075 1 40 11 11 GLU CG C 36.238 0.1 1 41 11 11 GLU N N 122.599 0.033 1 42 12 12 ILE H H 8.149 0.002 1 43 12 12 ILE HA H 4.143 0.001 1 44 12 12 ILE HB H 1.864 0.003 1 45 12 12 ILE HG12 H 1.477 0.0 2 46 12 12 ILE HG13 H 1.200 0.002 2 47 12 12 ILE HG2 H 0.903 0.003 1 48 12 12 ILE HD1 H 0.861 0.001 1 49 12 12 ILE C C 176.342 0.005 1 50 12 12 ILE CA C 61.329 0.024 1 51 12 12 ILE CB C 38.840 0.029 1 52 12 12 ILE CG1 C 27.378 0.033 1 53 12 12 ILE CG2 C 17.542 0.083 1 54 12 12 ILE CD1 C 12.977 0.094 1 55 12 12 ILE N N 121.433 0.058 1 56 13 13 GLU H H 8.494 0.002 1 57 13 13 GLU HA H 4.366 0.004 1 58 13 13 GLU HB2 H 2.072 0.006 2 59 13 13 GLU HB3 H 1.984 0.003 2 60 13 13 GLU HG2 H 2.263 0.001 2 61 13 13 GLU HG3 H 2.303 0.003 2 62 13 13 GLU C C 176.803 0.006 1 63 13 13 GLU CA C 56.719 0.031 1 64 13 13 GLU CB C 30.424 0.05 1 65 13 13 GLU CG C 36.422 0.061 1 66 13 13 GLU N N 125.058 0.052 1 67 14 14 THR H H 8.252 0.002 1 68 14 14 THR HA H 4.374 0.004 1 69 14 14 THR HB H 4.261 0.001 1 70 14 14 THR C C 174.772 0.1 1 71 14 14 THR CA C 61.968 0.011 1 72 14 14 THR CB C 69.870 0.006 1 73 14 14 THR N N 115.408 0.096 1 74 16 16 GLN HA H 4.415 0.0 1 75 16 16 GLN HB2 H 2.161 0.0 2 76 16 16 GLN HB3 H 1.993 0.0 2 77 16 16 GLN HG2 H 2.383 0.0 1 78 16 16 GLN HG3 H 2.383 0.0 1 79 16 16 GLN C C 176.038 0.1 1 80 16 16 GLN CA C 55.859 0.061 1 81 16 16 GLN CB C 29.479 0.04 1 82 16 16 GLN CG C 33.826 0.037 1 83 17 17 SER H H 8.351 0.004 1 84 17 17 SER HA H 4.560 0.001 1 85 17 17 SER HB2 H 3.885 0.001 1 86 17 17 SER HB3 H 3.885 0.001 1 87 17 17 SER C C 174.653 0.013 1 88 17 17 SER CA C 58.486 0.03 1 89 17 17 SER CB C 63.979 0.042 1 90 17 17 SER N N 116.813 0.08 1 91 18 18 THR H H 8.235 0.001 1 92 18 18 THR HA H 4.504 0.003 1 93 18 18 THR HB H 4.297 0.001 1 94 18 18 THR HG2 H 1.216 0.0 1 95 18 18 THR C C 174.356 0.023 1 96 18 18 THR CA C 61.721 0.02 1 97 18 18 THR CB C 70.000 0.04 1 98 18 18 THR CG2 C 21.653 0.081 1 99 18 18 THR N N 116.013 0.04 1 100 19 19 THR H H 8.300 0.001 1 101 19 19 THR HA H 4.590 0.002 1 102 19 19 THR HB H 4.200 0.003 1 103 19 19 THR HG2 H 1.286 0.01 1 104 19 19 THR C C 174.531 0.011 1 105 19 19 THR CA C 61.689 0.019 1 106 19 19 THR CB C 70.123 0.029 1 107 19 19 THR CG2 C 21.778 0.045 1 108 19 19 THR N N 117.686 0.033 1 109 20 20 ALA H H 8.883 0.003 1 110 20 20 ALA HA H 4.299 0.004 1 111 20 20 ALA HB H 1.379 0.002 1 112 20 20 ALA C C 177.675 0.009 1 113 20 20 ALA CA C 52.297 0.055 1 114 20 20 ALA CB C 19.567 0.088 1 115 20 20 ALA N N 128.592 0.077 1 116 21 21 ASN H H 8.873 0.002 1 117 21 21 ASN HA H 4.672 0.01 1 118 21 21 ASN HB2 H 2.865 0.002 2 119 21 21 ASN HB3 H 2.865 0.002 2 120 21 21 ASN HD21 H 7.668 0.01 1 121 21 21 ASN HD22 H 6.985 0.01 1 122 21 21 ASN C C 176.570 0.012 1 123 21 21 ASN CA C 53.210 0.099 1 124 21 21 ASN CB C 38.598 0.055 1 125 21 21 ASN N N 119.698 0.082 1 126 21 21 ASN ND2 N 113.155 0.02 1 127 22 22 GLN H H 8.773 0.002 1 128 22 22 GLN HA H 3.887 0.002 1 129 22 22 GLN HB2 H 2.233 0.003 2 130 22 22 GLN HB3 H 2.043 0.001 2 131 22 22 GLN HG2 H 2.441 0.01 2 132 22 22 GLN HG3 H 2.451 0.01 2 133 22 22 GLN HE21 H 6.845 0.01 1 134 22 22 GLN HE22 H 7.889 0.01 1 135 22 22 GLN C C 177.280 0.011 1 136 22 22 GLN CA C 58.344 0.044 1 137 22 22 GLN CB C 28.453 0.031 1 138 22 22 GLN CG C 33.427 0.012 1 139 22 22 GLN N N 125.441 0.061 1 140 22 22 GLN NE2 N 114.587 0.001 1 141 23 23 SER H H 8.565 0.001 1 142 23 23 SER HA H 4.307 0.002 1 143 23 23 SER HB2 H 3.965 0.01 1 144 23 23 SER C C 175.896 0.015 1 145 23 23 SER CA C 61.229 0.062 1 146 23 23 SER CB C 62.640 0.08 1 147 23 23 SER N N 113.862 0.019 1 148 24 24 ASP H H 7.518 0.004 1 149 24 24 ASP HA H 4.475 0.002 1 150 24 24 ASP HB2 H 2.724 0.006 2 151 24 24 ASP HB3 H 2.800 0.001 2 152 24 24 ASP C C 179.050 0.01 1 153 24 24 ASP CA C 57.519 0.022 1 154 24 24 ASP CB C 40.502 0.023 1 155 24 24 ASP N N 121.385 0.074 1 156 25 25 VAL H H 7.629 0.003 1 157 25 25 VAL HA H 3.558 0.002 1 158 25 25 VAL HB H 2.206 0.001 1 159 25 25 VAL HG1 H 0.903 0.0 2 160 25 25 VAL HG2 H 0.973 0.0 2 161 25 25 VAL C C 177.453 0.015 1 162 25 25 VAL CA C 66.506 0.019 1 163 25 25 VAL CB C 31.928 0.012 1 164 25 25 VAL CG1 C 22.988 0.064 2 165 25 25 VAL CG2 C 21.210 0.007 2 166 25 25 VAL N N 122.519 0.052 1 167 26 26 ASP H H 8.589 0.002 1 168 26 26 ASP HA H 4.527 0.002 1 169 26 26 ASP HB2 H 2.803 0.001 1 170 26 26 ASP C C 179.385 0.016 1 171 26 26 ASP CA C 57.585 0.055 1 172 26 26 ASP CB C 39.995 0.027 1 173 26 26 ASP N N 120.706 0.103 1 174 27 27 ASP H H 8.588 0.001 1 175 27 27 ASP HA H 4.440 0.0 1 176 27 27 ASP HB2 H 2.921 0.001 2 177 27 27 ASP HB3 H 2.688 0.001 2 178 27 27 ASP C C 179.017 0.01 1 179 27 27 ASP CA C 57.660 0.045 1 180 27 27 ASP CB C 40.006 0.011 1 181 27 27 ASP N N 121.149 0.074 1 182 28 28 PHE H H 7.950 0.004 1 183 28 28 PHE HA H 3.979 0.009 1 184 28 28 PHE HB2 H 3.499 0.004 2 185 28 28 PHE HB3 H 2.914 0.001 2 186 28 28 PHE HD1 H 7.196 0.01 1 187 28 28 PHE HD2 H 7.196 0.01 1 188 28 28 PHE HE1 H 7.057 0.01 1 189 28 28 PHE HE2 H 7.057 0.01 1 190 28 28 PHE HZ H 7.232 0.01 1 191 28 28 PHE C C 175.734 0.014 1 192 28 28 PHE CA C 62.595 0.091 1 193 28 28 PHE CB C 38.969 0.024 1 194 28 28 PHE CD1 C 132.351 0.1 1 195 28 28 PHE CD2 C 132.351 0.1 1 196 28 28 PHE CE1 C 130.434 0.1 1 197 28 28 PHE CE2 C 130.434 0.1 1 198 28 28 PHE CZ C 129.671 0.1 1 199 28 28 PHE N N 121.169 0.051 1 200 29 29 ASN H H 8.782 0.002 1 201 29 29 ASN HA H 4.484 0.002 1 202 29 29 ASN HB2 H 3.052 0.001 1 203 29 29 ASN HB3 H 3.052 0.001 1 204 29 29 ASN HD21 H 7.922 0.01 1 205 29 29 ASN HD22 H 6.885 0.01 1 206 29 29 ASN C C 177.420 0.009 1 207 29 29 ASN CA C 56.392 0.07 1 208 29 29 ASN CB C 37.940 0.049 1 209 29 29 ASN N N 118.727 0.048 1 210 29 29 ASN ND2 N 112.182 0.0 1 211 30 30 THR H H 8.835 0.003 1 212 30 30 THR HA H 4.019 0.0 1 213 30 30 THR HB H 4.242 0.001 1 214 30 30 THR HG2 H 1.269 0.0 1 215 30 30 THR C C 176.607 0.02 1 216 30 30 THR CA C 66.619 0.009 1 217 30 30 THR CB C 69.106 0.037 1 218 30 30 THR CG2 C 21.652 0.086 1 219 30 30 THR N N 116.651 0.032 1 220 31 31 LEU H H 7.502 0.004 1 221 31 31 LEU HA H 4.280 0.001 1 222 31 31 LEU HB2 H 1.810 0.002 2 223 31 31 LEU HB3 H 1.478 0.001 2 224 31 31 LEU HG H 1.767 0.005 1 225 31 31 LEU C C 177.694 0.019 1 226 31 31 LEU CA C 57.671 0.017 1 227 31 31 LEU CB C 40.357 0.028 1 228 31 31 LEU CG C 27.640 0.05 1 229 31 31 LEU CD1 C 25.618 0.1 2 230 31 31 LEU CD2 C 22.526 0.1 2 231 31 31 LEU N N 123.133 0.035 1 232 32 32 TYR H H 8.635 0.002 1 233 32 32 TYR HA H 4.028 0.004 1 234 32 32 TYR HB2 H 3.153 0.001 2 235 32 32 TYR HB3 H 2.615 0.002 2 236 32 32 TYR HD1 H 7.138 0.005 1 237 32 32 TYR HD2 H 7.138 0.005 1 238 32 32 TYR HE1 H 6.812 0.003 1 239 32 32 TYR HE2 H 6.812 0.003 1 240 32 32 TYR C C 177.345 0.026 1 241 32 32 TYR CA C 62.059 0.044 1 242 32 32 TYR CB C 38.733 0.03 1 243 32 32 TYR CD1 C 133.376 0.1 1 244 32 32 TYR CD2 C 133.376 0.1 1 245 32 32 TYR CE1 C 118.583 0.1 1 246 32 32 TYR CE2 C 118.583 0.1 1 247 32 32 TYR N N 119.420 0.03 1 248 33 33 ASP H H 8.269 0.001 1 249 33 33 ASP HA H 4.262 0.002 1 250 33 33 ASP HB2 H 2.869 0.003 2 251 33 33 ASP HB3 H 2.665 0.01 2 252 33 33 ASP C C 178.958 0.013 1 253 33 33 ASP CA C 57.513 0.044 1 254 33 33 ASP CB C 40.508 0.028 1 255 33 33 ASP N N 116.274 0.046 1 256 34 34 ALA H H 7.565 0.003 1 257 34 34 ALA HA H 4.330 0.001 1 258 34 34 ALA HB H 1.481 0.001 1 259 34 34 ALA C C 178.383 0.01 1 260 34 34 ALA CA C 53.118 0.088 1 261 34 34 ALA CB C 18.207 0.029 1 262 34 34 ALA N N 119.727 0.063 1 263 35 35 PHE H H 7.946 0.002 1 264 35 35 PHE HA H 3.873 0.002 1 265 35 35 PHE HB2 H 2.539 0.005 2 266 35 35 PHE HB3 H 2.842 0.002 2 267 35 35 PHE HD1 H 7.715 0.002 1 268 35 35 PHE HD2 H 7.715 0.002 1 269 35 35 PHE HE1 H 7.104 0.008 1 270 35 35 PHE HE2 H 7.104 0.008 1 271 35 35 PHE HZ H 6.809 0.008 1 272 35 35 PHE C C 175.339 0.014 1 273 35 35 PHE CA C 61.021 0.037 1 274 35 35 PHE CB C 38.998 0.028 1 275 35 35 PHE CD1 C 133.167 0.1 1 276 35 35 PHE CD2 C 133.167 0.1 1 277 35 35 PHE CE1 C 131.377 0.1 1 278 35 35 PHE CE2 C 131.377 0.1 1 279 35 35 PHE CZ C 128.203 0.1 1 280 35 35 PHE N N 115.517 0.046 1 281 36 36 TYR H H 7.455 0.002 1 282 36 36 TYR HA H 5.270 0.002 1 283 36 36 TYR HB2 H 3.474 0.004 2 284 36 36 TYR HB3 H 2.876 0.004 2 285 36 36 TYR HD1 H 6.910 0.01 1 286 36 36 TYR HD2 H 6.910 0.01 1 287 36 36 TYR HE1 H 6.250 0.002 1 288 36 36 TYR HE2 H 6.250 0.002 1 289 36 36 TYR C C 176.540 0.01 1 290 36 36 TYR CA C 57.509 0.02 1 291 36 36 TYR CB C 41.537 0.042 1 292 36 36 TYR CD1 C 133.383 0.1 1 293 36 36 TYR CD2 C 133.383 0.1 1 294 36 36 TYR CE1 C 118.697 0.1 1 295 36 36 TYR CE2 C 118.697 0.1 1 296 36 36 TYR N N 116.803 0.048 1 297 37 37 THR H H 8.787 0.002 1 298 37 37 THR HA H 3.839 0.002 1 299 37 37 THR HB H 4.330 0.001 1 300 37 37 THR HG2 H 0.898 0.003 1 301 37 37 THR C C 174.672 0.01 1 302 37 37 THR CA C 63.845 0.026 1 303 37 37 THR CB C 68.557 0.073 1 304 37 37 THR CG2 C 22.459 0.067 1 305 37 37 THR N N 109.591 0.037 1 306 38 38 ASN H H 7.932 0.003 1 307 38 38 ASN HB2 H 3.250 0.01 2 308 38 38 ASN HB3 H 3.297 0.01 2 309 38 38 ASN HD21 H 7.216 0.01 1 310 38 38 ASN HD22 H 7.750 0.01 1 311 38 38 ASN C C 177.052 0.1 1 312 38 38 ASN CA C 52.697 0.1 1 313 38 38 ASN CB C 39.101 0.049 1 314 38 38 ASN N N 114.485 0.032 1 315 38 38 ASN ND2 N 116.229 0.0 1 316 39 39 SER HA H 4.219 0.004 1 317 39 39 SER HB2 H 4.017 0.0 2 318 39 39 SER HB3 H 3.915 0.001 2 319 39 39 SER C C 175.082 0.002 1 320 39 39 SER CA C 60.773 0.027 1 321 39 39 SER CB C 62.883 0.189 1 322 40 40 ASN H H 8.378 0.001 1 323 40 40 ASN HA H 4.553 0.001 1 324 40 40 ASN HB2 H 2.899 0.001 2 325 40 40 ASN HB3 H 2.803 0.003 2 326 40 40 ASN HD21 H 7.441 0.01 1 327 40 40 ASN HD22 H 6.984 0.01 1 328 40 40 ASN C C 175.432 0.015 1 329 40 40 ASN CA C 54.268 0.064 1 330 40 40 ASN CB C 38.227 0.013 1 331 40 40 ASN N N 119.357 0.024 1 332 40 40 ASN ND2 N 113.008 0.006 1 333 41 41 LYS H H 7.712 0.003 1 334 41 41 LYS HA H 3.499 0.001 1 335 41 41 LYS HB2 H 0.663 0.003 2 336 41 41 LYS HB3 H 1.586 0.01 2 337 41 41 LYS HG2 H 1.054 0.004 2 338 41 41 LYS HG3 H 0.503 0.01 2 339 41 41 LYS HD2 H 1.199 0.001 2 340 41 41 LYS HD3 H 1.382 0.004 2 341 41 41 LYS HE2 H 2.760 0.002 2 342 41 41 LYS HE3 H 3.090 0.01 2 343 41 41 LYS C C 174.481 0.013 1 344 41 41 LYS CA C 58.222 0.038 1 345 41 41 LYS CB C 28.945 0.018 1 346 41 41 LYS CG C 25.032 0.059 1 347 41 41 LYS CD C 28.997 0.006 1 348 41 41 LYS CE C 42.947 0.014 1 349 41 41 LYS N N 112.612 0.038 1 350 42 42 THR H H 7.996 0.002 1 351 42 42 THR HA H 4.417 0.001 1 352 42 42 THR HB H 4.272 0.001 1 353 42 42 THR HG2 H 1.109 0.002 1 354 42 42 THR C C 174.378 0.009 1 355 42 42 THR CA C 61.843 0.016 1 356 42 42 THR CB C 69.813 0.061 1 357 42 42 THR CG2 C 22.367 0.066 1 358 42 42 THR N N 106.607 0.031 1 359 43 43 ALA H H 8.027 0.002 1 360 43 43 ALA HA H 4.731 0.0 1 361 43 43 ALA HB H 1.302 0.001 1 362 43 43 ALA C C 175.441 0.014 1 363 43 43 ALA CA C 51.244 0.06 1 364 43 43 ALA CB C 22.173 0.03 1 365 43 43 ALA N N 122.891 0.047 1 366 44 44 LEU H H 9.047 0.002 1 367 44 44 LEU HA H 4.662 0.01 1 368 44 44 LEU HB2 H 1.604 0.0 2 369 44 44 LEU HB3 H 1.769 0.002 2 370 44 44 LEU HG H 1.364 0.001 1 371 44 44 LEU HD1 H 0.838 0.005 2 372 44 44 LEU HD2 H 0.437 0.002 2 373 44 44 LEU C C 176.773 0.018 1 374 44 44 LEU CA C 54.890 0.035 1 375 44 44 LEU CB C 43.510 0.021 1 376 44 44 LEU CG C 29.294 0.1 1 377 44 44 LEU CD1 C 25.842 0.024 2 378 44 44 LEU CD2 C 26.200 0.002 2 379 44 44 LEU N N 123.658 0.044 1 380 45 45 LYS H H 8.347 0.012 1 381 45 45 LYS HA H 4.459 0.001 1 382 45 45 LYS HB2 H 1.019 0.003 2 383 45 45 LYS HB3 H 1.598 0.003 2 384 45 45 LYS HG2 H 1.205 0.002 2 385 45 45 LYS HG3 H 1.094 0.001 2 386 45 45 LYS C C 175.876 0.019 1 387 45 45 LYS CA C 54.418 0.053 1 388 45 45 LYS CB C 33.333 0.055 1 389 45 45 LYS CG C 24.783 0.031 1 390 45 45 LYS CD C 29.900 0.1 1 391 45 45 LYS N N 121.941 0.066 1 392 46 46 ASN H H 8.621 0.003 1 393 46 46 ASN HA H 2.040 0.002 1 394 46 46 ASN HB2 H 2.291 0.002 2 395 46 46 ASN HB3 H 2.501 0.002 2 396 46 46 ASN HD21 H 7.726 0.01 1 397 46 46 ASN HD22 H 8.399 0.01 1 398 46 46 ASN C C 177.672 0.004 1 399 46 46 ASN CA C 55.912 0.045 1 400 46 46 ASN CB C 36.052 0.054 1 401 46 46 ASN N N 129.238 0.079 1 402 46 46 ASN ND2 N 115.402 0.005 1 403 47 47 SER H H 9.355 0.002 1 404 47 47 SER HA H 3.973 0.004 1 405 47 47 SER HB2 H 3.746 0.01 1 406 47 47 SER HB3 H 3.746 0.01 1 407 47 47 SER C C 175.100 0.01 1 408 47 47 SER CA C 60.361 0.033 1 409 47 47 SER CB C 62.165 0.085 1 410 47 47 SER N N 114.947 0.035 1 411 48 48 GLN H H 7.589 0.002 1 412 48 48 GLN HA H 4.372 0.0 1 413 48 48 GLN HB2 H 1.862 0.002 2 414 48 48 GLN HB3 H 1.621 0.01 2 415 48 48 GLN HG2 H 1.536 0.002 2 416 48 48 GLN HG3 H 2.262 0.001 2 417 48 48 GLN HE21 H 6.958 0.01 1 418 48 48 GLN HE22 H 6.036 0.01 1 419 48 48 GLN C C 176.939 0.008 1 420 48 48 GLN CA C 54.066 0.05 1 421 48 48 GLN CB C 29.907 0.072 1 422 48 48 GLN CG C 32.397 0.026 1 423 48 48 GLN N N 118.682 0.085 1 424 48 48 GLN NE2 N 109.784 0.001 1 425 49 49 PHE H H 7.644 0.002 1 426 49 49 PHE HA H 4.647 0.003 1 427 49 49 PHE HB2 H 3.384 0.001 2 428 49 49 PHE HB3 H 3.264 0.0 2 429 49 49 PHE HD1 H 7.318 0.01 1 430 49 49 PHE HD2 H 7.318 0.01 1 431 49 49 PHE HE1 H 7.256 0.01 1 432 49 49 PHE HE2 H 7.256 0.01 1 433 49 49 PHE HZ H 7.021 0.01 1 434 49 49 PHE C C 178.281 0.009 1 435 49 49 PHE CA C 58.209 0.028 1 436 49 49 PHE CB C 36.896 0.008 1 437 49 49 PHE CD1 C 130.563 0.1 1 438 49 49 PHE CD2 C 130.563 0.1 1 439 49 49 PHE CE1 C 131.250 0.1 1 440 49 49 PHE CE2 C 131.250 0.1 1 441 49 49 PHE CZ C 128.371 0.1 1 442 49 49 PHE N N 117.557 0.055 1 443 50 50 ASP H H 8.558 0.001 1 444 50 50 ASP HA H 4.662 0.002 1 445 50 50 ASP HB2 H 2.887 0.001 2 446 50 50 ASP HB3 H 2.782 0.002 2 447 50 50 ASP C C 177.481 0.031 1 448 50 50 ASP CA C 55.600 0.037 1 449 50 50 ASP CB C 39.772 0.063 1 450 50 50 ASP N N 116.078 0.045 1 451 51 51 LYS H H 8.280 0.002 1 452 51 51 LYS HA H 4.620 0.001 1 453 51 51 LYS HB2 H 1.909 0.0 2 454 51 51 LYS HB3 H 2.062 0.01 2 455 51 51 LYS HG2 H 1.409 0.01 2 456 51 51 LYS HG3 H 1.348 0.01 2 457 51 51 LYS HD2 H 1.449 0.01 2 458 51 51 LYS HD3 H 1.525 0.003 2 459 51 51 LYS HE2 H 2.938 0.01 1 460 51 51 LYS HE3 H 2.938 0.01 1 461 51 51 LYS C C 177.834 0.006 1 462 51 51 LYS CA C 56.318 0.039 1 463 51 51 LYS CB C 31.754 0.027 1 464 51 51 LYS CG C 25.632 0.082 1 465 51 51 LYS CD C 28.558 0.036 1 466 51 51 LYS CE C 42.418 0.1 1 467 51 51 LYS N N 118.514 0.025 1 468 52 52 LEU H H 7.931 0.003 1 469 52 52 LEU HA H 4.273 0.003 1 470 52 52 LEU HB2 H 1.714 0.003 2 471 52 52 LEU HB3 H 2.093 0.002 2 472 52 52 LEU HG H 1.947 0.007 1 473 52 52 LEU HD1 H 0.789 0.006 2 474 52 52 LEU HD2 H 0.569 0.001 2 475 52 52 LEU C C 178.472 0.011 1 476 52 52 LEU CA C 59.248 0.029 1 477 52 52 LEU CB C 42.049 0.04 1 478 52 52 LEU CG C 26.496 0.1 1 479 52 52 LEU CD1 C 25.376 0.061 2 480 52 52 LEU CD2 C 23.926 0.012 2 481 52 52 LEU N N 124.173 0.09 1 482 53 53 SER H H 8.545 0.003 1 483 53 53 SER HA H 4.438 0.001 1 484 53 53 SER C C 177.382 0.007 1 485 53 53 SER CA C 61.236 0.144 1 486 53 53 SER CB C 62.449 0.028 1 487 53 53 SER N N 112.254 0.064 1 488 54 54 GLN H H 7.698 0.002 1 489 54 54 GLN HA H 4.288 0.001 1 490 54 54 GLN HB2 H 2.259 0.0 2 491 54 54 GLN HB3 H 2.342 0.002 2 492 54 54 GLN HG2 H 2.411 0.01 2 493 54 54 GLN HG3 H 2.513 0.001 2 494 54 54 GLN HE21 H 7.425 0.01 1 495 54 54 GLN HE22 H 6.830 0.01 1 496 54 54 GLN C C 178.876 0.008 1 497 54 54 GLN CA C 58.747 0.027 1 498 54 54 GLN CB C 28.075 0.015 1 499 54 54 GLN CG C 33.943 0.007 1 500 54 54 GLN N N 123.843 0.04 1 501 54 54 GLN NE2 N 110.368 0.001 1 502 55 55 LEU H H 8.064 0.002 1 503 55 55 LEU HA H 4.272 0.005 1 504 55 55 LEU HB2 H 1.570 0.001 2 505 55 55 LEU HB3 H 2.499 0.002 2 506 55 55 LEU HG H 1.928 0.002 1 507 55 55 LEU HD1 H 0.833 0.003 2 508 55 55 LEU HD2 H 0.547 0.004 2 509 55 55 LEU C C 178.315 0.012 1 510 55 55 LEU CA C 57.796 0.051 1 511 55 55 LEU CB C 41.729 0.029 1 512 55 55 LEU CG C 26.718 0.1 1 513 55 55 LEU CD1 C 27.412 0.103 2 514 55 55 LEU CD2 C 24.964 0.051 2 515 55 55 LEU N N 122.211 0.043 1 516 56 56 LYS H H 8.484 0.001 1 517 56 56 LYS HA H 3.677 0.002 1 518 56 56 LYS HB2 H 2.218 0.002 2 519 56 56 LYS HB3 H 2.091 0.003 2 520 56 56 LYS HG2 H 1.391 0.01 2 521 56 56 LYS HG3 H 1.303 0.01 2 522 56 56 LYS HD2 H 1.005 0.001 2 523 56 56 LYS HD3 H 1.720 0.001 2 524 56 56 LYS HE2 H 2.918 0.0 2 525 56 56 LYS HE3 H 2.918 0.01 2 526 56 56 LYS C C 177.555 0.008 1 527 56 56 LYS CA C 58.471 0.042 1 528 56 56 LYS CB C 31.181 0.073 1 529 56 56 LYS CG C 25.040 0.047 1 530 56 56 LYS CD C 27.567 0.017 1 531 56 56 LYS CE C 42.440 0.1 1 532 56 56 LYS N N 121.033 0.043 1 533 57 57 THR H H 7.804 0.002 1 534 57 57 THR HA H 4.015 0.002 1 535 57 57 THR HB H 4.350 0.003 1 536 57 57 THR HG2 H 1.323 0.003 1 537 57 57 THR C C 177.019 0.006 1 538 57 57 THR CA C 66.849 0.1 1 539 57 57 THR CB C 68.915 0.051 1 540 57 57 THR CG2 C 22.151 0.024 1 541 57 57 THR N N 115.199 0.046 1 542 58 58 LEU H H 7.538 0.002 1 543 58 58 LEU HA H 4.179 0.0 1 544 58 58 LEU HB2 H 2.387 0.002 2 545 58 58 LEU HB3 H 1.725 0.01 2 546 58 58 LEU HG H 2.062 0.005 1 547 58 58 LEU HD1 H 0.965 0.004 2 548 58 58 LEU HD2 H 0.996 0.001 2 549 58 58 LEU C C 179.262 0.004 1 550 58 58 LEU CA C 58.080 0.017 1 551 58 58 LEU CB C 42.032 0.029 1 552 58 58 LEU CG C 26.751 0.1 1 553 58 58 LEU CD1 C 27.050 0.045 2 554 58 58 LEU CD2 C 22.464 0.004 2 555 58 58 LEU N N 120.551 0.045 1 556 59 59 LEU H H 8.676 0.001 1 557 59 59 LEU HA H 3.842 0.006 1 558 59 59 LEU HB2 H 1.416 0.003 2 559 59 59 LEU HB3 H 2.277 0.001 2 560 59 59 LEU HG H 1.519 0.0 1 561 59 59 LEU HD1 H 0.276 0.002 2 562 59 59 LEU HD2 H 0.478 0.006 2 563 59 59 LEU C C 179.337 0.055 1 564 59 59 LEU CA C 58.010 0.078 1 565 59 59 LEU CB C 41.399 0.027 1 566 59 59 LEU CG C 26.417 0.1 1 567 59 59 LEU CD1 C 24.050 0.047 2 568 59 59 LEU CD2 C 25.999 0.054 2 569 59 59 LEU N N 122.127 0.042 1 570 60 60 ASP H H 8.541 0.001 1 571 60 60 ASP HA H 4.373 0.001 1 572 60 60 ASP HB2 H 2.684 0.001 2 573 60 60 ASP HB3 H 2.815 0.003 2 574 60 60 ASP C C 179.693 0.013 1 575 60 60 ASP CA C 56.945 0.052 1 576 60 60 ASP CB C 39.349 0.037 1 577 60 60 ASP N N 118.846 0.03 1 578 61 61 LYS H H 7.450 0.003 1 579 61 61 LYS HA H 4.133 0.004 1 580 61 61 LYS HB2 H 1.991 0.01 2 581 61 61 LYS HB3 H 2.033 0.01 2 582 61 61 LYS HG2 H 1.798 0.01 2 583 61 61 LYS HG3 H 1.543 0.01 2 584 61 61 LYS C C 177.825 0.013 1 585 61 61 LYS CA C 58.565 0.017 1 586 61 61 LYS CB C 32.400 0.017 1 587 61 61 LYS CG C 25.247 0.003 1 588 61 61 LYS CD C 29.061 0.1 1 589 61 61 LYS N N 119.107 0.035 1 590 62 62 LEU H H 7.859 0.002 1 591 62 62 LEU HA H 4.378 0.001 1 592 62 62 LEU HB2 H 1.308 0.002 2 593 62 62 LEU HB3 H 2.174 0.006 2 594 62 62 LEU HG H 1.907 0.002 1 595 62 62 LEU HD1 H 0.666 0.001 2 596 62 62 LEU HD2 H 0.467 0.001 2 597 62 62 LEU C C 177.454 0.01 1 598 62 62 LEU CA C 54.009 0.042 1 599 62 62 LEU CB C 42.238 0.043 1 600 62 62 LEU CG C 26.379 0.1 1 601 62 62 LEU CD1 C 23.815 0.06 2 602 62 62 LEU CD2 C 25.591 0.032 2 603 62 62 LEU N N 115.001 0.022 1 604 63 63 GLU H H 7.394 0.003 1 605 63 63 GLU HA H 3.023 0.01 1 606 63 63 GLU HB2 H 1.801 0.0 1 607 63 63 GLU HB3 H 1.801 0.0 1 608 63 63 GLU HG2 H 2.090 0.0 2 609 63 63 GLU HG3 H 1.796 0.002 2 610 63 63 GLU C C 176.663 0.007 1 611 63 63 GLU CA C 59.475 0.042 1 612 63 63 GLU CB C 29.199 0.036 1 613 63 63 GLU CG C 36.718 0.009 1 614 63 63 GLU N N 122.419 0.031 1 615 64 64 GLY H H 8.704 0.003 1 616 64 64 GLY HA2 H 4.306 0.003 2 617 64 64 GLY HA3 H 3.592 0.0 2 618 64 64 GLY C C 173.761 0.012 1 619 64 64 GLY CA C 45.046 0.036 1 620 64 64 GLY N N 113.234 0.047 1 621 65 65 SER H H 8.080 0.002 1 622 65 65 SER HA H 4.983 0.002 1 623 65 65 SER HB2 H 4.313 0.002 2 624 65 65 SER HB3 H 3.921 0.001 2 625 65 65 SER C C 176.737 0.1 1 626 65 65 SER CA C 57.335 0.039 1 627 65 65 SER CB C 67.110 0.018 1 628 65 65 SER N N 115.227 0.032 1 629 66 66 ARG HA H 4.206 0.001 1 630 66 66 ARG HB2 H 1.964 0.01 2 631 66 66 ARG HB3 H 1.908 0.01 2 632 66 66 ARG HG2 H 1.733 0.0 1 633 66 66 ARG HG3 H 1.733 0.0 1 634 66 66 ARG HD2 H 3.245 0.0 1 635 66 66 ARG HD3 H 3.245 0.0 1 636 66 66 ARG C C 178.430 0.006 1 637 66 66 ARG CA C 58.854 0.033 1 638 66 66 ARG CB C 29.836 0.005 1 639 66 66 ARG CG C 27.093 0.006 1 640 66 66 ARG CD C 43.407 0.007 1 641 67 67 GLU H H 8.948 0.001 1 642 67 67 GLU HA H 4.083 0.002 1 643 67 67 GLU HB2 H 2.023 0.01 2 644 67 67 GLU HB3 H 1.967 0.01 2 645 67 67 GLU HG2 H 2.318 0.002 2 646 67 67 GLU HG3 H 2.511 0.002 2 647 67 67 GLU C C 177.235 0.011 1 648 67 67 GLU CA C 59.274 0.036 1 649 67 67 GLU CB C 29.023 0.048 1 650 67 67 GLU CG C 37.908 0.029 1 651 67 67 GLU N N 118.828 0.028 1 652 68 68 HIS H H 7.730 0.002 1 653 68 68 HIS HA H 3.614 0.002 1 654 68 68 HIS HB2 H 3.408 0.001 2 655 68 68 HIS HB3 H 3.048 0.001 2 656 68 68 HIS HD2 H 6.967 0.005 1 657 68 68 HIS HE1 H 7.640 0.01 1 658 68 68 HIS C C 175.718 0.012 1 659 68 68 HIS CA C 62.028 0.014 1 660 68 68 HIS CB C 31.566 0.024 1 661 68 68 HIS CD2 C 117.390 0.1 1 662 68 68 HIS CE1 C 137.907 0.1 1 663 68 68 HIS N N 119.155 0.068 1 664 69 69 THR H H 7.683 0.002 1 665 69 69 THR HA H 3.772 0.002 1 666 69 69 THR HB H 4.159 0.001 1 667 69 69 THR HG2 H 1.270 0.001 1 668 69 69 THR C C 176.576 0.011 1 669 69 69 THR CA C 66.893 0.012 1 670 69 69 THR CB C 68.452 0.116 1 671 69 69 THR CG2 C 22.007 0.002 1 672 69 69 THR N N 112.355 0.073 1 673 70 70 LEU H H 7.967 0.004 1 674 70 70 LEU HA H 4.168 0.001 1 675 70 70 LEU HB2 H 1.584 0.003 2 676 70 70 LEU HB3 H 1.682 0.003 2 677 70 70 LEU HG H 1.444 0.002 1 678 70 70 LEU HD1 H 0.930 0.0 2 679 70 70 LEU HD2 H 0.914 0.002 2 680 70 70 LEU C C 178.872 0.012 1 681 70 70 LEU CA C 57.356 0.029 1 682 70 70 LEU CB C 41.557 0.021 1 683 70 70 LEU CG C 27.147 0.01 1 684 70 70 LEU CD1 C 23.435 0.002 2 685 70 70 LEU CD2 C 24.887 0.094 2 686 70 70 LEU N N 122.613 0.074 1 687 71 71 ALA H H 7.284 0.004 1 688 71 71 ALA HA H 3.575 0.0 1 689 71 71 ALA HB H 0.277 0.001 1 690 71 71 ALA C C 178.312 0.014 1 691 71 71 ALA CA C 55.188 0.024 1 692 71 71 ALA CB C 17.560 0.018 1 693 71 71 ALA N N 122.075 0.031 1 694 72 72 LYS H H 8.832 0.002 1 695 72 72 LYS HA H 3.708 0.0 1 696 72 72 LYS HB2 H 1.095 0.001 2 697 72 72 LYS HB3 H 1.727 0.001 2 698 72 72 LYS HG2 H 1.302 0.01 2 699 72 72 LYS HG3 H 1.469 0.01 2 700 72 72 LYS HD2 H 1.717 0.01 2 701 72 72 LYS HD3 H 1.584 0.0 2 702 72 72 LYS HE2 H 3.107 0.01 1 703 72 72 LYS C C 177.592 0.007 1 704 72 72 LYS CA C 59.463 0.01 1 705 72 72 LYS CB C 31.872 0.019 1 706 72 72 LYS CG C 25.184 0.029 1 707 72 72 LYS CD C 29.568 0.047 1 708 72 72 LYS CE C 42.521 0.1 1 709 72 72 LYS N N 119.351 0.032 1 710 73 73 SER H H 7.573 0.001 1 711 73 73 SER HA H 4.365 0.0 1 712 73 73 SER C C 177.965 0.008 1 713 73 73 SER CA C 61.607 0.116 1 714 73 73 SER CB C 62.909 0.025 1 715 73 73 SER N N 114.363 0.046 1 716 74 74 LYS H H 7.738 0.002 1 717 74 74 LYS HA H 4.029 0.001 1 718 74 74 LYS HB2 H 1.392 0.0 2 719 74 74 LYS HB3 H 1.895 0.001 2 720 74 74 LYS HG2 H 1.174 0.003 2 721 74 74 LYS HG3 H 1.580 0.002 2 722 74 74 LYS HD2 H 1.440 0.01 2 723 74 74 LYS HD3 H 1.130 0.0 2 724 74 74 LYS HE2 H 2.634 0.0 2 725 74 74 LYS HE3 H 2.561 0.0 2 726 74 74 LYS C C 178.521 0.013 1 727 74 74 LYS CA C 60.140 0.021 1 728 74 74 LYS CB C 32.198 0.027 1 729 74 74 LYS CG C 26.225 0.042 1 730 74 74 LYS CD C 30.184 0.008 1 731 74 74 LYS CE C 42.058 0.005 1 732 74 74 LYS N N 122.792 0.038 1 733 75 75 TYR H H 9.010 0.002 1 734 75 75 TYR HA H 3.898 0.001 1 735 75 75 TYR HB2 H 3.312 0.001 2 736 75 75 TYR HB3 H 3.066 0.001 2 737 75 75 TYR HD1 H 7.122 0.012 1 738 75 75 TYR HD2 H 7.122 0.012 1 739 75 75 TYR HE1 H 6.792 0.003 1 740 75 75 TYR HE2 H 6.792 0.003 1 741 75 75 TYR C C 175.781 0.016 1 742 75 75 TYR CA C 63.115 0.131 1 743 75 75 TYR CB C 40.130 0.039 1 744 75 75 TYR CD1 C 132.932 0.1 1 745 75 75 TYR CD2 C 132.932 0.1 1 746 75 75 TYR CE1 C 118.061 0.1 1 747 75 75 TYR CE2 C 118.061 0.1 1 748 75 75 TYR N N 121.534 0.032 1 749 76 76 ASP H H 9.371 0.001 1 750 76 76 ASP HA H 4.270 0.003 1 751 76 76 ASP HB2 H 2.669 0.003 2 752 76 76 ASP HB3 H 2.761 0.001 2 753 76 76 ASP C C 179.805 0.01 1 754 76 76 ASP CA C 57.524 0.038 1 755 76 76 ASP CB C 40.006 0.027 1 756 76 76 ASP N N 119.022 0.026 1 757 77 77 SER H H 7.751 0.002 1 758 77 77 SER HA H 4.329 0.001 1 759 77 77 SER HB2 H 4.042 0.01 2 760 77 77 SER HB3 H 4.091 0.01 2 761 77 77 SER C C 176.580 0.009 1 762 77 77 SER CA C 61.376 0.031 1 763 77 77 SER CB C 62.893 0.16 1 764 77 77 SER N N 114.973 0.032 1 765 78 78 LEU H H 7.968 0.002 1 766 78 78 LEU HA H 3.941 0.002 1 767 78 78 LEU HB2 H 1.730 0.002 2 768 78 78 LEU HB3 H 1.615 0.004 2 769 78 78 LEU HD1 H -0.245 0.001 2 770 78 78 LEU HD2 H 0.416 0.001 2 771 78 78 LEU C C 177.989 0.012 1 772 78 78 LEU CA C 58.117 0.087 1 773 78 78 LEU CB C 42.307 0.017 1 774 78 78 LEU CD1 C 25.877 0.052 2 775 78 78 LEU CD2 C 23.443 0.041 2 776 78 78 LEU N N 124.394 0.048 1 777 79 79 ALA H H 8.910 0.003 1 778 79 79 ALA HA H 3.637 0.003 1 779 79 79 ALA HB H 1.158 0.009 1 780 79 79 ALA C C 180.816 0.013 1 781 79 79 ALA CA C 55.547 0.021 1 782 79 79 ALA CB C 17.614 0.014 1 783 79 79 ALA N N 120.232 0.052 1 784 80 80 THR H H 7.814 0.002 1 785 80 80 THR HA H 3.838 0.001 1 786 80 80 THR HB H 4.429 0.002 1 787 80 80 THR HG2 H 1.239 0.002 1 788 80 80 THR C C 176.373 0.014 1 789 80 80 THR CA C 66.709 0.034 1 790 80 80 THR CB C 69.044 0.006 1 791 80 80 THR CG2 C 21.582 0.071 1 792 80 80 THR N N 114.984 0.048 1 793 81 81 GLN H H 7.824 0.001 1 794 81 81 GLN HA H 3.788 0.002 1 795 81 81 GLN HB2 H 2.224 0.0 2 796 81 81 GLN HB3 H 2.039 0.001 2 797 81 81 GLN HG2 H 2.835 0.003 2 798 81 81 GLN HG3 H 2.131 0.001 2 799 81 81 GLN HE21 H 7.139 0.01 1 800 81 81 GLN HE22 H 6.967 0.01 1 801 81 81 GLN C C 176.887 0.035 1 802 81 81 GLN CA C 60.281 0.024 1 803 81 81 GLN CB C 29.372 0.011 1 804 81 81 GLN CG C 35.041 0.046 1 805 81 81 GLN N N 122.692 0.033 1 806 81 81 GLN NE2 N 109.903 0.002 1 807 82 82 ILE H H 8.495 0.001 1 808 82 82 ILE HA H 2.856 0.001 1 809 82 82 ILE HB H 1.348 0.001 1 810 82 82 ILE HG12 H 0.387 0.001 2 811 82 82 ILE HG13 H 1.540 0.001 2 812 82 82 ILE HG2 H 0.755 0.009 1 813 82 82 ILE HD1 H 0.094 0.001 1 814 82 82 ILE C C 177.292 0.01 1 815 82 82 ILE CA C 66.089 0.033 1 816 82 82 ILE CB C 38.261 0.048 1 817 82 82 ILE CG1 C 29.410 0.035 1 818 82 82 ILE CG2 C 15.416 0.001 1 819 82 82 ILE CD1 C 14.891 0.005 1 820 82 82 ILE N N 117.940 0.04 1 821 83 83 LYS H H 7.725 0.002 1 822 83 83 LYS HA H 3.984 0.001 1 823 83 83 LYS HB2 H 1.857 0.001 2 824 83 83 LYS HB3 H 1.857 0.001 2 825 83 83 LYS HG2 H 1.418 0.01 2 826 83 83 LYS HG3 H 1.471 0.01 2 827 83 83 LYS HD2 H 1.607 0.0 2 828 83 83 LYS HD3 H 1.734 0.008 2 829 83 83 LYS HE2 H 3.008 0.002 1 830 83 83 LYS HE3 H 3.008 0.002 1 831 83 83 LYS C C 177.833 0.014 1 832 83 83 LYS CA C 58.982 0.031 1 833 83 83 LYS CB C 32.170 0.05 1 834 83 83 LYS CG C 25.025 0.069 1 835 83 83 LYS CD C 29.072 0.039 1 836 83 83 LYS CE C 42.292 0.1 1 837 83 83 LYS N N 118.112 0.055 1 838 84 84 ALA H H 7.646 0.002 1 839 84 84 ALA HA H 4.229 0.001 1 840 84 84 ALA HB H 1.459 0.001 1 841 84 84 ALA C C 179.685 0.01 1 842 84 84 ALA CA C 55.142 0.018 1 843 84 84 ALA CB C 19.119 0.06 1 844 84 84 ALA N N 119.324 0.039 1 845 85 85 ILE H H 7.680 0.002 1 846 85 85 ILE HA H 3.503 0.002 1 847 85 85 ILE HB H 1.908 0.002 1 848 85 85 ILE HG12 H 0.889 0.003 2 849 85 85 ILE HG13 H 2.103 0.001 2 850 85 85 ILE HG2 H 1.132 0.003 1 851 85 85 ILE HD1 H 1.123 0.003 1 852 85 85 ILE C C 178.218 0.009 1 853 85 85 ILE CA C 65.900 0.084 1 854 85 85 ILE CB C 38.569 0.012 1 855 85 85 ILE CG1 C 30.723 0.056 1 856 85 85 ILE CG2 C 18.231 0.023 1 857 85 85 ILE CD1 C 15.421 0.002 1 858 85 85 ILE N N 116.791 0.051 1 859 86 86 GLN H H 8.798 0.002 1 860 86 86 GLN HA H 4.218 0.001 1 861 86 86 GLN HB2 H 1.975 0.002 2 862 86 86 GLN HB3 H 2.330 0.01 2 863 86 86 GLN HG2 H 2.386 0.0 2 864 86 86 GLN HG3 H 2.489 0.002 2 865 86 86 GLN HE21 H 6.805 0.01 1 866 86 86 GLN HE22 H 7.412 0.01 1 867 86 86 GLN C C 179.997 0.014 1 868 86 86 GLN CA C 59.652 0.116 1 869 86 86 GLN CB C 28.965 0.042 1 870 86 86 GLN CG C 35.005 0.011 1 871 86 86 GLN N N 118.075 0.048 1 872 86 86 GLN NE2 N 111.396 0.001 1 873 87 87 ASP H H 9.013 0.001 1 874 87 87 ASP HA H 4.477 0.002 1 875 87 87 ASP HB2 H 2.927 0.003 2 876 87 87 ASP HB3 H 2.682 0.005 2 877 87 87 ASP C C 179.200 0.007 1 878 87 87 ASP CA C 57.578 0.019 1 879 87 87 ASP CB C 40.216 0.043 1 880 87 87 ASP N N 120.867 0.108 1 881 88 88 VAL H H 8.012 0.003 1 882 88 88 VAL HA H 4.084 0.002 1 883 88 88 VAL HB H 2.243 0.001 1 884 88 88 VAL HG1 H 1.354 0.001 2 885 88 88 VAL HG2 H 1.169 0.003 2 886 88 88 VAL C C 178.645 0.003 1 887 88 88 VAL CA C 67.470 0.008 1 888 88 88 VAL CB C 31.833 0.005 1 889 88 88 VAL CG1 C 25.311 0.067 2 890 88 88 VAL CG2 C 22.511 0.022 2 891 88 88 VAL N N 120.736 0.041 1 892 89 89 ASN H H 9.055 0.003 1 893 89 89 ASN HA H 4.872 0.006 1 894 89 89 ASN HB2 H 3.295 0.001 2 895 89 89 ASN HB3 H 2.754 0.006 2 896 89 89 ASN HD21 H 8.250 0.01 1 897 89 89 ASN HD22 H 7.639 0.01 1 898 89 89 ASN C C 177.996 0.02 1 899 89 89 ASN CA C 55.812 0.054 1 900 89 89 ASN CB C 37.751 0.051 1 901 89 89 ASN N N 118.118 0.054 1 902 89 89 ASN ND2 N 109.719 0.003 1 903 90 90 ALA H H 8.035 0.002 1 904 90 90 ALA HA H 4.346 0.0 1 905 90 90 ALA HB H 1.594 0.001 1 906 90 90 ALA C C 177.937 0.001 1 907 90 90 ALA CA C 53.764 0.041 1 908 90 90 ALA CB C 18.240 0.028 1 909 90 90 ALA N N 120.170 0.05 1 910 91 91 GLN H H 7.965 0.002 1 911 91 91 GLN HA H 4.153 0.01 1 912 91 91 GLN HB2 H 1.799 0.001 2 913 91 91 GLN HB3 H 1.800 0.003 2 914 91 91 GLN HG2 H 2.717 0.001 2 915 91 91 GLN HG3 H 1.688 0.0 2 916 91 91 GLN HE21 H 6.630 0.01 1 917 91 91 GLN HE22 H 7.565 0.01 1 918 91 91 GLN C C 173.995 0.013 1 919 91 91 GLN CA C 54.014 0.014 1 920 91 91 GLN CB C 27.884 0.059 1 921 91 91 GLN CG C 32.209 0.044 1 922 91 91 GLN N N 114.595 0.101 1 923 91 91 GLN NE2 N 114.916 0.008 1 924 92 92 PHE H H 7.644 0.002 1 925 92 92 PHE HA H 5.013 0.001 1 926 92 92 PHE HB2 H 3.362 0.001 2 927 92 92 PHE HB3 H 3.129 0.001 2 928 92 92 PHE HD1 H 7.401 0.01 1 929 92 92 PHE HD2 H 7.401 0.01 1 930 92 92 PHE HE1 H 7.240 0.009 1 931 92 92 PHE HE2 H 7.240 0.009 1 932 92 92 PHE HZ H 7.527 0.01 1 933 92 92 PHE C C 176.130 0.014 1 934 92 92 PHE CA C 56.879 0.043 1 935 92 92 PHE CB C 43.675 0.043 1 936 92 92 PHE CD1 C 132.856 0.1 1 937 92 92 PHE CD2 C 132.856 0.1 1 938 92 92 PHE CE1 C 130.967 0.1 1 939 92 92 PHE CE2 C 130.967 0.1 1 940 92 92 PHE CZ C 130.389 0.1 1 941 92 92 PHE N N 116.259 0.052 1 942 93 93 GLU H H 9.119 0.002 1 943 93 93 GLU HA H 3.969 0.003 1 944 93 93 GLU HB2 H 2.182 0.01 2 945 93 93 GLU HB3 H 2.095 0.001 2 946 93 93 GLU HG2 H 2.432 0.001 2 947 93 93 GLU HG3 H 2.258 0.01 2 948 93 93 GLU C C 177.009 0.01 1 949 93 93 GLU CA C 59.597 0.058 1 950 93 93 GLU CB C 30.151 0.127 1 951 93 93 GLU CG C 36.410 0.016 1 952 93 93 GLU N N 119.777 0.045 1 953 94 94 LYS H H 8.040 0.001 1 954 94 94 LYS HA H 4.623 0.002 1 955 94 94 LYS HB2 H 1.825 0.003 2 956 94 94 LYS HB3 H 1.706 0.002 2 957 94 94 LYS C C 172.619 0.1 1 958 94 94 LYS CA C 53.159 0.124 1 959 94 94 LYS CB C 33.360 0.009 1 960 94 94 LYS N N 117.044 0.049 1 961 95 95 PRO HA H 3.726 0.001 1 962 95 95 PRO HB2 H 1.607 0.0 2 963 95 95 PRO HB3 H 2.028 0.001 2 964 95 95 PRO HG2 H 2.065 0.01 2 965 95 95 PRO HG3 H 1.967 0.001 2 966 95 95 PRO HD2 H 3.696 0.001 2 967 95 95 PRO HD3 H 3.515 0.002 2 968 95 95 PRO C C 175.402 0.006 1 969 95 95 PRO CA C 65.247 0.044 1 970 95 95 PRO CB C 31.874 0.023 1 971 95 95 PRO CG C 27.896 0.036 1 972 95 95 PRO CD C 49.464 0.006 1 973 96 96 ALA H H 6.716 0.001 1 974 96 96 ALA HA H 4.096 0.003 1 975 96 96 ALA HB H 0.443 0.001 1 976 96 96 ALA C C 176.576 0.019 1 977 96 96 ALA CA C 53.502 0.056 1 978 96 96 ALA CB C 18.806 0.021 1 979 96 96 ALA N N 126.621 0.058 1 980 97 97 ILE H H 9.007 0.001 1 981 97 97 ILE HA H 4.473 0.01 1 982 97 97 ILE HB H 1.763 0.003 1 983 97 97 ILE HG12 H 1.384 0.003 2 984 97 97 ILE HG13 H 0.615 0.003 2 985 97 97 ILE HG2 H 0.672 0.01 1 986 97 97 ILE HD1 H 0.815 0.015 1 987 97 97 ILE C C 175.908 0.017 1 988 97 97 ILE CA C 60.586 0.032 1 989 97 97 ILE CB C 39.335 0.036 1 990 97 97 ILE CG1 C 27.566 0.024 1 991 97 97 ILE CG2 C 16.946 0.045 1 992 97 97 ILE CD1 C 15.233 0.002 1 993 97 97 ILE N N 117.560 0.046 1 994 98 98 VAL H H 8.299 0.002 1 995 98 98 VAL HA H 4.108 0.001 1 996 98 98 VAL HB H 1.914 0.0 1 997 98 98 VAL HG1 H 0.701 0.01 2 998 98 98 VAL HG2 H 0.709 0.0 2 999 98 98 VAL C C 175.243 0.012 1 1000 98 98 VAL CA C 61.879 0.016 1 1001 98 98 VAL CB C 34.175 0.033 1 1002 98 98 VAL CG1 C 21.145 0.01 2 1003 98 98 VAL CG2 C 20.830 0.001 2 1004 98 98 VAL N N 126.579 0.056 1 1005 99 99 ASP H H 9.068 0.002 1 1006 99 99 ASP HA H 4.935 0.002 1 1007 99 99 ASP HB2 H 2.696 0.001 2 1008 99 99 ASP HB3 H 2.774 0.01 2 1009 99 99 ASP C C 176.225 0.011 1 1010 99 99 ASP CA C 54.369 0.021 1 1011 99 99 ASP CB C 38.127 0.053 1 1012 99 99 ASP N N 132.227 0.055 1 1013 100 100 GLY H H 8.504 0.001 1 1014 100 100 GLY HA2 H 4.150 0.001 2 1015 100 100 GLY HA3 H 3.521 0.002 2 1016 100 100 GLY C C 172.768 0.019 1 1017 100 100 GLY CA C 45.744 0.018 1 1018 100 100 GLY N N 100.802 0.014 1 1019 101 101 VAL H H 7.922 0.002 1 1020 101 101 VAL HA H 4.101 0.001 1 1021 101 101 VAL HB H 2.106 0.001 1 1022 101 101 VAL HG1 H 0.887 0.001 2 1023 101 101 VAL HG2 H 0.891 0.01 2 1024 101 101 VAL C C 175.312 0.014 1 1025 101 101 VAL CA C 61.832 0.016 1 1026 101 101 VAL CB C 33.493 0.029 1 1027 101 101 VAL CG1 C 21.322 0.011 2 1028 101 101 VAL CG2 C 20.922 0.1 2 1029 101 101 VAL N N 121.769 0.033 1 1030 102 102 LEU H H 8.564 0.002 1 1031 102 102 LEU HA H 4.770 0.0 1 1032 102 102 LEU HB2 H 1.141 0.004 2 1033 102 102 LEU HB3 H 1.795 0.003 2 1034 102 102 LEU HG H 1.125 0.01 1 1035 102 102 LEU HD1 H 0.622 0.004 2 1036 102 102 LEU HD2 H 0.763 0.002 2 1037 102 102 LEU C C 175.769 0.012 1 1038 102 102 LEU CA C 53.601 0.034 1 1039 102 102 LEU CB C 43.774 0.073 1 1040 102 102 LEU CG C 26.686 0.1 1 1041 102 102 LEU CD1 C 23.739 0.016 2 1042 102 102 LEU CD2 C 26.575 0.066 2 1043 102 102 LEU N N 130.052 0.045 1 1044 103 103 ASP H H 9.166 0.002 1 1045 103 103 ASP HA H 4.674 0.003 1 1046 103 103 ASP HB2 H 2.698 0.001 2 1047 103 103 ASP HB3 H 2.873 0.003 2 1048 103 103 ASP C C 176.683 0.01 1 1049 103 103 ASP CA C 52.799 0.087 1 1050 103 103 ASP CB C 40.299 0.061 1 1051 103 103 ASP N N 127.869 0.032 1 1052 104 104 THR H H 8.011 0.001 1 1053 104 104 THR HA H 3.997 0.001 1 1054 104 104 THR HB H 4.464 0.002 1 1055 104 104 THR HG2 H 1.249 0.001 1 1056 104 104 THR C C 175.004 0.017 1 1057 104 104 THR CA C 63.771 0.052 1 1058 104 104 THR CB C 67.887 0.073 1 1059 104 104 THR CG2 C 22.246 0.049 1 1060 104 104 THR N N 116.105 0.064 1 1061 105 105 ASN H H 8.514 0.001 1 1062 105 105 ASN HA H 4.921 0.002 1 1063 105 105 ASN HB2 H 2.945 0.001 2 1064 105 105 ASN HB3 H 2.763 0.002 2 1065 105 105 ASN HD21 H 6.945 0.01 1 1066 105 105 ASN HD22 H 7.777 0.01 1 1067 105 105 ASN C C 174.929 0.015 1 1068 105 105 ASN CA C 52.856 0.02 1 1069 105 105 ASN CB C 39.180 0.05 1 1070 105 105 ASN N N 119.049 0.02 1 1071 105 105 ASN ND2 N 114.896 0.005 1 1072 106 106 ALA H H 7.276 0.002 1 1073 106 106 ALA HA H 4.094 0.002 1 1074 106 106 ALA HB H 1.201 0.0 1 1075 106 106 ALA C C 176.557 0.009 1 1076 106 106 ALA CA C 53.528 0.056 1 1077 106 106 ALA CB C 19.879 0.113 1 1078 106 106 ALA N N 124.603 0.049 1 1079 107 107 LYS H H 9.007 0.004 1 1080 107 107 LYS HA H 4.721 0.002 1 1081 107 107 LYS HB2 H 1.874 0.002 2 1082 107 107 LYS HB3 H 1.773 0.004 2 1083 107 107 LYS HG2 H 1.508 0.01 1 1084 107 107 LYS HG3 H 1.508 0.01 1 1085 107 107 LYS HD2 H 1.741 0.0 1 1086 107 107 LYS HD3 H 1.741 0.0 1 1087 107 107 LYS HE2 H 3.070 0.001 1 1088 107 107 LYS HE3 H 3.070 0.001 1 1089 107 107 LYS C C 175.232 0.015 1 1090 107 107 LYS CA C 54.592 0.038 1 1091 107 107 LYS CB C 34.186 0.051 1 1092 107 107 LYS CG C 24.480 0.102 1 1093 107 107 LYS CD C 28.951 0.063 1 1094 107 107 LYS CE C 42.449 0.016 1 1095 107 107 LYS N N 122.798 0.044 1 1096 108 108 ALA H H 9.066 0.002 1 1097 108 108 ALA HA H 4.011 0.001 1 1098 108 108 ALA HB H 1.210 0.003 1 1099 108 108 ALA C C 178.576 0.012 1 1100 108 108 ALA CA C 52.527 0.061 1 1101 108 108 ALA CB C 18.217 0.031 1 1102 108 108 ALA N N 130.236 0.046 1 1103 109 109 LYS H H 8.815 0.001 1 1104 109 109 LYS HA H 4.246 0.002 1 1105 109 109 LYS HB2 H 1.474 0.003 2 1106 109 109 LYS HB3 H 1.892 0.003 2 1107 109 109 LYS HG2 H 1.358 0.003 2 1108 109 109 LYS HG3 H 1.074 0.001 2 1109 109 109 LYS HE2 H 2.880 0.0 1 1110 109 109 LYS HE3 H 2.880 0.0 1 1111 109 109 LYS C C 178.376 0.019 1 1112 109 109 LYS CA C 56.931 0.027 1 1113 109 109 LYS CB C 33.674 0.052 1 1114 109 109 LYS CG C 26.067 0.115 1 1115 109 109 LYS CE C 41.969 0.006 1 1116 109 109 LYS N N 121.953 0.052 1 1117 110 110 SER H H 8.951 0.003 1 1118 110 110 SER HA H 4.135 0.001 1 1119 110 110 SER HB2 H 3.927 0.002 1 1120 110 110 SER HB3 H 3.927 0.002 1 1121 110 110 SER C C 174.558 0.01 1 1122 110 110 SER CA C 61.038 0.038 1 1123 110 110 SER CB C 62.756 0.095 1 1124 110 110 SER N N 117.652 0.075 1 1125 111 111 ASP H H 8.225 0.002 1 1126 111 111 ASP HA H 4.626 0.002 1 1127 111 111 ASP HB2 H 2.494 0.003 2 1128 111 111 ASP HB3 H 2.815 0.006 2 1129 111 111 ASP C C 175.400 0.01 1 1130 111 111 ASP CA C 52.211 0.059 1 1131 111 111 ASP CB C 39.311 0.053 1 1132 111 111 ASP N N 118.491 0.029 1 1133 112 112 ALA H H 7.028 0.003 1 1134 112 112 ALA HA H 4.030 0.0 1 1135 112 112 ALA HB H 1.192 0.001 1 1136 112 112 ALA C C 177.361 0.007 1 1137 112 112 ALA CA C 53.030 0.057 1 1138 112 112 ALA CB C 20.313 0.053 1 1139 112 112 ALA N N 121.589 0.043 1 1140 113 113 LYS H H 7.860 0.001 1 1141 113 113 LYS HA H 4.291 0.002 1 1142 113 113 LYS HB2 H 1.587 0.001 2 1143 113 113 LYS HB3 H 1.503 0.001 2 1144 113 113 LYS HG2 H 1.321 0.003 2 1145 113 113 LYS HG3 H 1.238 0.0 2 1146 113 113 LYS C C 174.112 0.014 1 1147 113 113 LYS CA C 55.345 0.027 1 1148 113 113 LYS CB C 34.623 0.022 1 1149 113 113 LYS CG C 24.081 0.014 1 1150 113 113 LYS CD C 28.850 0.1 1 1151 113 113 LYS N N 122.670 0.044 1 1152 114 114 PHE H H 8.688 0.002 1 1153 114 114 PHE HA H 4.891 0.002 1 1154 114 114 PHE HB2 H 3.161 0.001 2 1155 114 114 PHE HB3 H 2.772 0.002 2 1156 114 114 PHE HD1 H 7.370 0.003 1 1157 114 114 PHE HD2 H 7.370 0.003 1 1158 114 114 PHE HE1 H 7.255 0.01 1 1159 114 114 PHE HE2 H 7.255 0.01 1 1160 114 114 PHE HZ H 6.644 0.01 1 1161 114 114 PHE C C 175.792 0.016 1 1162 114 114 PHE CA C 57.076 0.046 1 1163 114 114 PHE CB C 42.008 0.042 1 1164 114 114 PHE CD1 C 132.555 0.1 1 1165 114 114 PHE CD2 C 132.555 0.1 1 1166 114 114 PHE CE1 C 131.108 0.1 1 1167 114 114 PHE CE2 C 131.108 0.1 1 1168 114 114 PHE CZ C 129.333 0.1 1 1169 114 114 PHE N N 122.395 0.045 1 1170 115 115 THR H H 8.846 0.004 1 1171 115 115 THR HA H 4.477 0.001 1 1172 115 115 THR HB H 4.116 0.001 1 1173 115 115 THR HG2 H 1.167 0.001 1 1174 115 115 THR C C 172.950 0.01 1 1175 115 115 THR CA C 60.873 0.06 1 1176 115 115 THR CB C 70.706 0.019 1 1177 115 115 THR CG2 C 21.354 0.006 1 1178 115 115 THR N N 116.661 0.04 1 1179 116 116 ASP H H 8.319 0.003 1 1180 116 116 ASP HA H 4.555 0.002 1 1181 116 116 ASP HB2 H 2.658 0.001 2 1182 116 116 ASP HB3 H 2.546 0.001 2 1183 116 116 ASP C C 175.568 0.013 1 1184 116 116 ASP CA C 54.467 0.063 1 1185 116 116 ASP CB C 40.788 0.038 1 1186 116 116 ASP N N 122.203 0.043 1 1187 117 117 ILE H H 8.075 0.002 1 1188 117 117 ILE HA H 4.212 0.001 1 1189 117 117 ILE HB H 1.756 0.002 1 1190 117 117 ILE HG12 H 1.085 0.004 2 1191 117 117 ILE HG13 H 1.468 0.0 2 1192 117 117 ILE HG2 H 0.845 0.0 1 1193 117 117 ILE HD1 H 0.887 0.01 1 1194 117 117 ILE C C 174.263 0.013 1 1195 117 117 ILE CA C 60.487 0.065 1 1196 117 117 ILE CB C 40.408 0.028 1 1197 117 117 ILE CG1 C 27.591 0.022 1 1198 117 117 ILE CG2 C 17.738 0.022 1 1199 117 117 ILE CD1 C 13.501 0.024 1 1200 117 117 ILE N N 124.150 0.058 1 1201 118 118 LYS H H 8.179 0.002 1 1202 118 118 LYS HA H 4.478 0.004 1 1203 118 118 LYS HB2 H 1.719 0.005 1 1204 118 118 LYS HB3 H 1.719 0.005 1 1205 118 118 LYS HG2 H 1.312 0.0 2 1206 118 118 LYS HG3 H 1.435 0.01 2 1207 118 118 LYS HD2 H 1.667 0.01 2 1208 118 118 LYS HD3 H 1.599 0.01 2 1209 118 118 LYS C C 176.901 0.003 1 1210 118 118 LYS CA C 54.750 0.092 1 1211 118 118 LYS CB C 33.526 0.056 1 1212 118 118 LYS CG C 24.415 0.094 1 1213 118 118 LYS CD C 28.767 0.06 1 1214 118 118 LYS N N 124.968 0.053 1 1215 119 119 THR H H 10.605 0.004 1 1216 119 119 THR HA H 4.223 0.001 1 1217 119 119 THR HB H 4.183 0.036 1 1218 119 119 THR HG2 H 1.135 0.001 1 1219 119 119 THR C C 176.854 0.034 1 1220 119 119 THR CA C 63.586 0.052 1 1221 119 119 THR CB C 71.669 0.083 1 1222 119 119 THR CG2 C 22.213 0.112 1 1223 119 119 THR N N 117.524 0.071 1 1224 120 120 GLY H H 9.552 0.002 1 1225 120 120 GLY HA2 H 4.379 0.004 2 1226 120 120 GLY HA3 H 3.561 0.002 2 1227 120 120 GLY C C 173.442 0.016 1 1228 120 120 GLY CA C 45.289 0.029 1 1229 120 120 GLY N N 113.970 0.053 1 1230 121 121 ASN H H 7.964 0.004 1 1231 121 121 ASN HA H 4.872 0.0 1 1232 121 121 ASN HB2 H 2.559 0.002 2 1233 121 121 ASN HB3 H 3.019 0.001 2 1234 121 121 ASN HD21 H 6.975 0.01 1 1235 121 121 ASN HD22 H 7.266 0.01 1 1236 121 121 ASN C C 174.930 0.021 1 1237 121 121 ASN CA C 51.786 0.024 1 1238 121 121 ASN CB C 37.933 0.016 1 1239 121 121 ASN N N 120.407 0.083 1 1240 121 121 ASN ND2 N 110.112 0.001 1 1241 122 122 THR H H 8.459 0.001 1 1242 122 122 THR HA H 3.874 0.001 1 1243 122 122 THR HB H 4.172 0.0 1 1244 122 122 THR HG2 H 1.297 0.001 1 1245 122 122 THR C C 176.576 0.028 1 1246 122 122 THR CA C 66.522 0.042 1 1247 122 122 THR CB C 68.855 0.012 1 1248 122 122 THR CG2 C 22.064 0.043 1 1249 122 122 THR N N 120.064 0.052 1 1250 123 123 GLU H H 8.314 0.002 1 1251 123 123 GLU HA H 4.107 0.01 1 1252 123 123 GLU HB2 H 2.135 0.001 1 1253 123 123 GLU HB3 H 2.135 0.001 1 1254 123 123 GLU HG2 H 2.379 0.0 1 1255 123 123 GLU HG3 H 2.379 0.0 1 1256 123 123 GLU C C 179.052 0.009 1 1257 123 123 GLU CA C 59.215 0.041 1 1258 123 123 GLU CB C 29.092 0.024 1 1259 123 123 GLU CG C 36.322 0.004 1 1260 123 123 GLU N N 120.269 0.057 1 1261 124 124 LEU H H 7.434 0.002 1 1262 124 124 LEU HA H 4.410 0.002 1 1263 124 124 LEU HB2 H 1.790 0.001 2 1264 124 124 LEU HB3 H 1.504 0.001 2 1265 124 124 LEU HG H 1.645 0.01 1 1266 124 124 LEU HD1 H 1.047 0.0 2 1267 124 124 LEU HD2 H 1.116 0.001 2 1268 124 124 LEU C C 178.574 0.013 1 1269 124 124 LEU CA C 57.071 0.032 1 1270 124 124 LEU CB C 41.025 0.038 1 1271 124 124 LEU CG C 27.409 0.1 1 1272 124 124 LEU CD1 C 21.972 0.001 2 1273 124 124 LEU CD2 C 26.207 0.041 2 1274 124 124 LEU N N 123.013 0.057 1 1275 125 125 ASP H H 8.957 0.003 1 1276 125 125 ASP HB2 H 2.699 0.01 2 1277 125 125 ASP HB3 H 2.761 0.01 2 1278 125 125 ASP C C 178.841 0.005 1 1279 125 125 ASP CA C 57.751 0.062 1 1280 125 125 ASP CB C 39.451 0.039 1 1281 125 125 ASP N N 120.194 0.057 1 1282 126 126 LYS H H 7.569 0.004 1 1283 126 126 LYS HA H 4.168 0.001 1 1284 126 126 LYS HB2 H 2.005 0.0 2 1285 126 126 LYS HB3 H 1.924 0.0 2 1286 126 126 LYS HG2 H 1.479 0.001 2 1287 126 126 LYS HG3 H 1.738 0.002 2 1288 126 126 LYS HD2 H 1.728 0.019 2 1289 126 126 LYS HD3 H 1.712 0.015 2 1290 126 126 LYS C C 179.605 0.009 1 1291 126 126 LYS CA C 59.779 0.027 1 1292 126 126 LYS CB C 32.884 0.051 1 1293 126 126 LYS CG C 25.385 0.01 1 1294 126 126 LYS CD C 29.772 0.009 1 1295 126 126 LYS N N 118.097 0.046 1 1296 127 127 VAL H H 7.519 0.003 1 1297 127 127 VAL HA H 3.859 0.003 1 1298 127 127 VAL HB H 2.314 0.002 1 1299 127 127 VAL HG1 H 0.997 0.006 2 1300 127 127 VAL HG2 H 1.137 0.002 2 1301 127 127 VAL C C 177.700 0.012 1 1302 127 127 VAL CA C 66.208 0.095 1 1303 127 127 VAL CB C 31.911 0.04 1 1304 127 127 VAL CG1 C 22.206 0.003 2 1305 127 127 VAL CG2 C 23.064 0.059 2 1306 127 127 VAL N N 121.089 0.042 1 1307 128 128 LEU H H 8.776 0.002 1 1308 128 128 LEU HA H 3.944 0.001 1 1309 128 128 LEU HB2 H 2.103 0.002 2 1310 128 128 LEU HB3 H 1.492 0.004 2 1311 128 128 LEU HG H 1.921 0.001 1 1312 128 128 LEU HD1 H 0.783 0.005 2 1313 128 128 LEU HD2 H 0.963 0.001 2 1314 128 128 LEU C C 178.499 0.012 1 1315 128 128 LEU CA C 58.696 0.022 1 1316 128 128 LEU CB C 41.017 0.057 1 1317 128 128 LEU CG C 27.095 0.002 1 1318 128 128 LEU CD1 C 22.907 0.043 2 1319 128 128 LEU CD2 C 27.108 0.02 2 1320 128 128 LEU N N 121.416 0.052 1 1321 129 129 ASP H H 8.026 0.003 1 1322 129 129 ASP HA H 4.341 0.01 1 1323 129 129 ASP HB2 H 2.791 0.001 2 1324 129 129 ASP HB3 H 2.600 0.002 2 1325 129 129 ASP C C 179.193 0.016 1 1326 129 129 ASP CA C 57.269 0.041 1 1327 129 129 ASP CB C 41.303 0.037 1 1328 129 129 ASP N N 116.496 0.098 1 1329 130 130 LYS H H 7.592 0.001 1 1330 130 130 LYS HA H 4.000 0.001 1 1331 130 130 LYS HB2 H 1.942 0.0 2 1332 130 130 LYS HB3 H 1.808 0.0 2 1333 130 130 LYS HG2 H 1.439 0.01 2 1334 130 130 LYS HG3 H 1.550 0.01 2 1335 130 130 LYS HD2 H 1.663 0.0 1 1336 130 130 LYS HD3 H 1.663 0.0 1 1337 130 130 LYS C C 179.262 0.037 1 1338 130 130 LYS CA C 58.697 0.062 1 1339 130 130 LYS CB C 32.400 0.052 1 1340 130 130 LYS CG C 25.452 0.005 1 1341 130 130 LYS CD C 29.141 0.1 1 1342 130 130 LYS N N 119.330 0.041 1 1343 131 131 ALA H H 8.455 0.002 1 1344 131 131 ALA HA H 3.887 0.004 1 1345 131 131 ALA HB H 1.396 0.002 1 1346 131 131 ALA C C 178.734 0.011 1 1347 131 131 ALA CA C 55.287 0.027 1 1348 131 131 ALA CB C 18.608 0.086 1 1349 131 131 ALA N N 122.979 0.059 1 1350 132 132 ILE H H 7.963 0.002 1 1351 132 132 ILE HA H 2.804 0.0 1 1352 132 132 ILE HB H 1.648 0.0 1 1353 132 132 ILE HG12 H 0.865 0.006 2 1354 132 132 ILE HG13 H 1.515 0.01 2 1355 132 132 ILE HG2 H 0.663 0.0 1 1356 132 132 ILE HD1 H 0.867 0.007 1 1357 132 132 ILE C C 177.974 0.003 1 1358 132 132 ILE CA C 64.199 0.032 1 1359 132 132 ILE CB C 37.957 0.034 1 1360 132 132 ILE CG1 C 28.369 0.02 1 1361 132 132 ILE CG2 C 16.871 0.046 1 1362 132 132 ILE CD1 C 13.941 0.1 1 1363 132 132 ILE N N 114.285 0.107 1 1364 133 133 SER H H 7.460 0.002 1 1365 133 133 SER HA H 4.377 0.001 1 1366 133 133 SER HB2 H 4.021 0.01 2 1367 133 133 SER HB3 H 3.952 0.01 2 1368 133 133 SER C C 174.630 0.017 1 1369 133 133 SER CA C 59.690 0.025 1 1370 133 133 SER CB C 63.580 0.078 1 1371 133 133 SER N N 114.788 0.032 1 1372 134 134 LEU H H 7.661 0.002 1 1373 134 134 LEU HA H 4.379 0.001 1 1374 134 134 LEU HB2 H 2.186 0.002 2 1375 134 134 LEU HB3 H 1.802 0.001 2 1376 134 134 LEU HG H 2.072 0.002 1 1377 134 134 LEU HD1 H 0.912 0.01 2 1378 134 134 LEU HD2 H 0.945 0.0 2 1379 134 134 LEU C C 177.665 0.011 1 1380 134 134 LEU CA C 55.827 0.062 1 1381 134 134 LEU CB C 41.787 0.058 1 1382 134 134 LEU CG C 26.393 0.045 1 1383 134 134 LEU CD1 C 22.575 0.039 2 1384 134 134 LEU CD2 C 26.358 0.002 2 1385 134 134 LEU N N 122.281 0.029 1 1386 135 135 GLY H H 7.749 0.001 1 1387 135 135 GLY HA2 H 3.924 0.002 2 1388 135 135 GLY HA3 H 3.578 0.003 2 1389 135 135 GLY C C 178.611 0.1 1 1390 135 135 GLY CA C 46.584 0.028 1 1391 135 135 GLY N N 112.857 0.049 1 stop_ save_