data_26053 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MapZ extracellular domain second subdomain ; _BMRB_accession_number 26053 _BMRB_flat_file_name bmr26053.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" 561 "13C chemical shifts" 426 "15N chemical shifts" 113 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 26052 MapZ_QG 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_SY _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MapZ SY' $MapZ_SY stop_ _System_molecular_weight 12299.3762 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MapZ_SY _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MapZ_SY _Molecular_mass 12299.3762 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GHMSRSEVNMGLSSAGVAVQ RSASRVAYNQSAIDDSNNSA WDFADGVLEQILATSRSRGY ITGDQYILERVNIVNGNGYY NLYKPDGTYLFTLNCKTGYF VGNGAGHADDLDY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 SER 5 5 ARG 6 6 SER 7 7 GLU 8 8 VAL 9 9 ASN 10 10 MET 11 11 GLY 12 12 LEU 13 13 SER 14 14 SER 15 15 ALA 16 16 GLY 17 17 VAL 18 18 ALA 19 19 VAL 20 20 GLN 21 21 ARG 22 22 SER 23 23 ALA 24 24 SER 25 25 ARG 26 26 VAL 27 27 ALA 28 28 TYR 29 29 ASN 30 30 GLN 31 31 SER 32 32 ALA 33 33 ILE 34 34 ASP 35 35 ASP 36 36 SER 37 37 ASN 38 38 ASN 39 39 SER 40 40 ALA 41 41 TRP 42 42 ASP 43 43 PHE 44 44 ALA 45 45 ASP 46 46 GLY 47 47 VAL 48 48 LEU 49 49 GLU 50 50 GLN 51 51 ILE 52 52 LEU 53 53 ALA 54 54 THR 55 55 SER 56 56 ARG 57 57 SER 58 58 ARG 59 59 GLY 60 60 TYR 61 61 ILE 62 62 THR 63 63 GLY 64 64 ASP 65 65 GLN 66 66 TYR 67 67 ILE 68 68 LEU 69 69 GLU 70 70 ARG 71 71 VAL 72 72 ASN 73 73 ILE 74 74 VAL 75 75 ASN 76 76 GLY 77 77 ASN 78 78 GLY 79 79 TYR 80 80 TYR 81 81 ASN 82 82 LEU 83 83 TYR 84 84 LYS 85 85 PRO 86 86 ASP 87 87 GLY 88 88 THR 89 89 TYR 90 90 LEU 91 91 PHE 92 92 THR 93 93 LEU 94 94 ASN 95 95 CYS 96 96 LYS 97 97 THR 98 98 GLY 99 99 TYR 100 100 PHE 101 101 VAL 102 102 GLY 103 103 ASN 104 104 GLY 105 105 ALA 106 106 GLY 107 107 HIS 108 108 ALA 109 109 ASP 110 110 ASP 111 111 LEU 112 112 ASP 113 113 TYR 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_SY 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_name $MapZ_SY 'recombinant technology' 'Escherichia coli' Escherichia coli . pETPhos-MapZextra2 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_SY 2.5 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 Processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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_2D_1H-13C_HSQC/HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 HNCO' '3D HNCACB' '3D C(CO)NH' '3D 1H-15N NOESY' '2D 1H-13C HSQC/HMQC' 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 SY' _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 3 3 MET HE H 2.082 0.002 1 2 3 3 MET CE C 16.878 0.001 1 3 6 6 SER HA H 4.464 0.005 1 4 6 6 SER HB2 H 3.888 0.003 2 5 6 6 SER HB3 H 3.889 0.003 2 6 6 6 SER C C 174.460 0.003 1 7 6 6 SER CA C 58.493 0.026 1 8 6 6 SER CB C 63.850 0.057 1 9 7 7 GLU H H 8.476 0.005 1 10 7 7 GLU HA H 4.373 0.01 1 11 7 7 GLU HB2 H 2.072 0.012 2 12 7 7 GLU HB3 H 1.944 0.009 2 13 7 7 GLU HG2 H 2.272 0.014 2 14 7 7 GLU HG3 H 2.238 0.02 2 15 7 7 GLU C C 176.345 0.017 1 16 7 7 GLU CA C 56.507 0.052 1 17 7 7 GLU CB C 30.461 0.078 1 18 7 7 GLU CG C 36.336 0.034 1 19 7 7 GLU N N 123.126 0.112 1 20 8 8 VAL H H 8.139 0.007 1 21 8 8 VAL HA H 3.990 0.011 1 22 8 8 VAL HB H 2.026 0.004 1 23 8 8 VAL HG1 H 0.826 0.006 2 24 8 8 VAL HG2 H 0.944 0.014 2 25 8 8 VAL C C 175.329 0.012 1 26 8 8 VAL CA C 62.175 0.037 1 27 8 8 VAL CB C 33.099 0.029 1 28 8 8 VAL CG1 C 21.524 0.024 2 29 8 8 VAL CG2 C 21.010 0.071 2 30 8 8 VAL N N 120.816 0.104 1 31 9 9 ASN H H 8.411 0.003 1 32 9 9 ASN HA H 4.717 0.002 1 33 9 9 ASN HB2 H 2.751 0.006 2 34 9 9 ASN HB3 H 2.910 0.007 2 35 9 9 ASN HD21 H 6.942 0.009 1 36 9 9 ASN HD22 H 7.527 0.003 1 37 9 9 ASN C C 175.366 0.018 1 38 9 9 ASN CA C 53.011 0.065 1 39 9 9 ASN CB C 38.155 0.035 1 40 9 9 ASN N N 122.704 0.08 1 41 9 9 ASN ND2 N 111.680 0.042 1 42 10 10 MET H H 8.583 0.005 1 43 10 10 MET HA H 4.719 0.002 1 44 10 10 MET HB2 H 2.039 0.009 2 45 10 10 MET HB3 H 2.515 0.004 2 46 10 10 MET HG2 H 2.596 0.015 2 47 10 10 MET HG3 H 2.731 0.007 2 48 10 10 MET HE H 2.165 0.011 1 49 10 10 MET C C 176.144 0.013 1 50 10 10 MET CA C 55.094 0.071 1 51 10 10 MET CB C 31.793 0.027 1 52 10 10 MET CG C 32.626 0.042 1 53 10 10 MET CE C 17.144 0.006 1 54 10 10 MET N N 123.821 0.078 1 55 11 11 GLY H H 8.387 0.006 1 56 11 11 GLY HA2 H 3.102 0.008 2 57 11 11 GLY HA3 H 3.662 0.004 2 58 11 11 GLY C C 174.623 0.024 1 59 11 11 GLY CA C 44.501 0.04 1 60 11 11 GLY N N 109.338 0.116 1 61 12 12 LEU H H 8.600 0.005 1 62 12 12 LEU HA H 4.232 0.006 1 63 12 12 LEU HB2 H 1.417 0.006 2 64 12 12 LEU HB3 H 1.543 0.006 2 65 12 12 LEU HG H 1.695 0.005 1 66 12 12 LEU HD1 H 0.775 0.005 2 67 12 12 LEU HD2 H 0.853 0.009 2 68 12 12 LEU C C 177.199 0.009 1 69 12 12 LEU CA C 54.052 0.04 1 70 12 12 LEU CB C 43.159 0.034 1 71 12 12 LEU CG C 26.869 0.014 1 72 12 12 LEU CD1 C 25.650 0.025 2 73 12 12 LEU CD2 C 22.401 0.03 2 74 12 12 LEU N N 121.233 0.071 1 75 13 13 SER H H 8.240 0.004 1 76 13 13 SER HA H 4.384 0.006 1 77 13 13 SER HB2 H 4.031 0.01 2 78 13 13 SER HB3 H 3.759 0.007 2 79 13 13 SER C C 175.430 0.003 1 80 13 13 SER CA C 57.986 0.053 1 81 13 13 SER CB C 63.634 0.089 1 82 13 13 SER N N 112.929 0.078 1 83 14 14 SER H H 8.595 0.009 1 84 14 14 SER HA H 4.247 0.002 1 85 14 14 SER HB2 H 3.979 0.011 2 86 14 14 SER HB3 H 3.650 0.006 2 87 14 14 SER C C 174.975 0.01 1 88 14 14 SER CA C 57.588 0.034 1 89 14 14 SER CB C 63.716 0.095 1 90 14 14 SER N N 118.670 0.074 1 91 15 15 ALA H H 8.069 0.004 1 92 15 15 ALA HA H 4.141 0.006 1 93 15 15 ALA HB H 1.314 0.005 1 94 15 15 ALA C C 178.861 0.1 1 95 15 15 ALA CA C 53.980 0.038 1 96 15 15 ALA CB C 17.881 0.023 1 97 15 15 ALA N N 127.015 0.096 1 98 16 16 GLY HA2 H 3.739 0.005 2 99 16 16 GLY HA3 H 3.999 0.015 2 100 16 16 GLY C C 173.722 0.0 1 101 16 16 GLY CA C 45.646 0.018 1 102 17 17 VAL H H 7.799 0.007 1 103 17 17 VAL HA H 3.948 0.011 1 104 17 17 VAL HB H 1.784 0.006 1 105 17 17 VAL HG1 H 0.755 0.009 2 106 17 17 VAL HG2 H 0.543 0.006 2 107 17 17 VAL C C 175.578 0.013 1 108 17 17 VAL CA C 61.387 0.082 1 109 17 17 VAL CB C 33.051 0.051 1 110 17 17 VAL CG1 C 21.104 0.039 2 111 17 17 VAL CG2 C 21.069 0.022 2 112 17 17 VAL N N 121.164 0.075 1 113 18 18 ALA H H 8.661 0.012 1 114 18 18 ALA HA H 4.503 0.008 1 115 18 18 ALA HB H 1.258 0.005 1 116 18 18 ALA C C 175.952 0.008 1 117 18 18 ALA CA C 50.498 0.035 1 118 18 18 ALA CB C 16.111 0.024 1 119 18 18 ALA N N 132.796 0.085 1 120 19 19 VAL H H 7.759 0.007 1 121 19 19 VAL HA H 3.447 0.005 1 122 19 19 VAL HB H 1.408 0.007 1 123 19 19 VAL HG1 H 0.638 0.011 2 124 19 19 VAL HG2 H -0.187 0.005 2 125 19 19 VAL C C 178.250 0.008 1 126 19 19 VAL CA C 63.602 0.03 1 127 19 19 VAL CB C 31.754 0.051 1 128 19 19 VAL CG1 C 21.946 0.017 2 129 19 19 VAL CG2 C 20.671 0.017 2 130 19 19 VAL N N 123.887 0.078 1 131 20 20 GLN H H 8.577 0.008 1 132 20 20 GLN HA H 4.478 0.003 1 133 20 20 GLN HB2 H 2.458 0.008 2 134 20 20 GLN HB3 H 2.216 0.007 2 135 20 20 GLN HG2 H 2.548 0.011 2 136 20 20 GLN HG3 H 2.415 0.011 2 137 20 20 GLN HE21 H 7.546 0.003 1 138 20 20 GLN HE22 H 6.950 0.003 1 139 20 20 GLN C C 176.620 0.013 1 140 20 20 GLN CA C 55.106 0.057 1 141 20 20 GLN CB C 27.095 0.034 1 142 20 20 GLN CG C 33.806 0.089 1 143 20 20 GLN N N 130.865 0.109 1 144 20 20 GLN NE2 N 112.325 0.044 1 145 21 21 ARG H H 8.300 0.003 1 146 21 21 ARG HA H 4.408 0.007 1 147 21 21 ARG HB2 H 1.385 0.006 2 148 21 21 ARG HB3 H 1.512 0.009 2 149 21 21 ARG HG2 H 1.386 0.011 2 150 21 21 ARG HG3 H 1.277 0.006 2 151 21 21 ARG HD2 H 2.754 0.013 2 152 21 21 ARG HD3 H 1.712 0.009 2 153 21 21 ARG C C 179.861 0.1 1 154 21 21 ARG CA C 59.801 0.063 1 155 21 21 ARG CB C 29.236 0.053 1 156 21 21 ARG CG C 30.547 0.097 1 157 21 21 ARG CD C 42.512 0.053 1 158 21 21 ARG N N 123.701 0.078 1 159 22 22 SER HA H 4.130 0.002 1 160 22 22 SER HB2 H 3.864 0.005 2 161 22 22 SER HB3 H 3.973 0.012 2 162 22 22 SER C C 174.676 0.1 1 163 22 22 SER CA C 60.001 0.071 1 164 22 22 SER CB C 62.566 0.079 1 165 23 23 ALA H H 7.169 0.003 1 166 23 23 ALA HA H 4.200 0.007 1 167 23 23 ALA HB H 1.286 0.011 1 168 23 23 ALA C C 175.928 0.013 1 169 23 23 ALA CA C 51.877 0.031 1 170 23 23 ALA CB C 19.223 0.017 1 171 23 23 ALA N N 123.313 0.094 1 172 24 24 SER H H 6.783 0.004 1 173 24 24 SER HA H 2.953 0.015 1 174 24 24 SER HB2 H 3.717 0.008 2 175 24 24 SER HB3 H 3.857 0.005 2 176 24 24 SER C C 176.587 0.01 1 177 24 24 SER CA C 58.740 0.021 1 178 24 24 SER CB C 62.830 0.025 1 179 24 24 SER N N 107.662 0.08 1 180 25 25 ARG H H 7.577 0.007 1 181 25 25 ARG HA H 4.216 0.008 1 182 25 25 ARG HB2 H 1.957 0.007 2 183 25 25 ARG HB3 H 1.702 0.01 2 184 25 25 ARG HG2 H 1.797 0.012 2 185 25 25 ARG HG3 H 1.845 0.007 2 186 25 25 ARG HD2 H 3.332 0.006 2 187 25 25 ARG HD3 H 3.331 0.006 2 188 25 25 ARG C C 175.713 0.004 1 189 25 25 ARG CA C 56.688 0.044 1 190 25 25 ARG CB C 30.118 0.066 1 191 25 25 ARG CG C 27.072 0.082 1 192 25 25 ARG CD C 41.640 0.035 1 193 25 25 ARG N N 125.512 0.064 1 194 26 26 VAL H H 7.170 0.005 1 195 26 26 VAL HA H 4.055 0.008 1 196 26 26 VAL HB H 1.557 0.01 1 197 26 26 VAL HG1 H 0.677 0.01 2 198 26 26 VAL HG2 H 0.705 0.014 2 199 26 26 VAL C C 174.155 0.004 1 200 26 26 VAL CA C 60.800 0.015 1 201 26 26 VAL CB C 34.919 0.024 1 202 26 26 VAL CG1 C 20.371 0.056 2 203 26 26 VAL CG2 C 21.852 0.042 2 204 26 26 VAL N N 115.894 0.096 1 205 27 27 ALA H H 8.567 0.004 1 206 27 27 ALA HA H 4.229 0.011 1 207 27 27 ALA HB H 1.320 0.014 1 208 27 27 ALA C C 177.483 0.016 1 209 27 27 ALA CA C 52.826 0.032 1 210 27 27 ALA CB C 18.806 0.021 1 211 27 27 ALA N N 131.113 0.082 1 212 28 28 TYR H H 8.365 0.009 1 213 28 28 TYR HA H 4.346 0.01 1 214 28 28 TYR HB2 H 3.006 0.004 2 215 28 28 TYR HB3 H 2.779 0.01 2 216 28 28 TYR HD1 H 7.350 0.003 1 217 28 28 TYR HD2 H 7.350 0.003 1 218 28 28 TYR HE1 H 6.914 0.005 1 219 28 28 TYR HE2 H 6.914 0.005 1 220 28 28 TYR C C 177.815 0.025 1 221 28 28 TYR CA C 59.043 0.058 1 222 28 28 TYR CB C 39.400 0.061 1 223 28 28 TYR CD1 C 133.520 0.045 1 224 28 28 TYR CD2 C 133.520 0.045 1 225 28 28 TYR CE1 C 119.259 0.095 1 226 28 28 TYR CE2 C 119.259 0.095 1 227 28 28 TYR N N 119.529 0.082 1 228 29 29 ASN H H 8.400 0.006 1 229 29 29 ASN HA H 5.004 0.003 1 230 29 29 ASN HB2 H 2.674 0.005 2 231 29 29 ASN HB3 H 3.026 0.009 2 232 29 29 ASN HD21 H 7.574 0.005 1 233 29 29 ASN HD22 H 7.111 0.017 1 234 29 29 ASN C C 175.020 0.1 1 235 29 29 ASN CA C 51.137 0.044 1 236 29 29 ASN CB C 39.514 0.062 1 237 29 29 ASN N N 120.389 0.069 1 238 29 29 ASN ND2 N 111.439 0.116 1 239 30 30 GLN HA H 3.855 0.004 1 240 30 30 GLN HB2 H 2.072 0.004 2 241 30 30 GLN HB3 H 2.232 0.004 2 242 30 30 GLN HG2 H 2.412 0.004 2 243 30 30 GLN HG3 H 2.543 0.009 2 244 30 30 GLN HE21 H 6.826 0.005 1 245 30 30 GLN HE22 H 8.070 0.009 1 246 30 30 GLN C C 176.594 0.006 1 247 30 30 GLN CA C 58.360 0.045 1 248 30 30 GLN CB C 28.491 0.018 1 249 30 30 GLN CG C 33.363 0.1 1 250 30 30 GLN NE2 N 115.884 0.041 1 251 31 31 SER H H 8.126 0.005 1 252 31 31 SER HA H 4.292 0.005 1 253 31 31 SER HB2 H 3.999 0.004 1 254 31 31 SER HB3 H 3.999 0.004 1 255 31 31 SER C C 176.597 0.008 1 256 31 31 SER CA C 61.708 0.17 1 257 31 31 SER CB C 62.968 0.007 1 258 31 31 SER N N 112.516 0.062 1 259 32 32 ALA H H 7.173 0.007 1 260 32 32 ALA HA H 4.493 0.004 1 261 32 32 ALA HB H 1.641 0.008 1 262 32 32 ALA C C 179.520 0.003 1 263 32 32 ALA CA C 54.590 0.035 1 264 32 32 ALA CB C 18.225 0.029 1 265 32 32 ALA N N 123.537 0.079 1 266 33 33 ILE H H 7.897 0.003 1 267 33 33 ILE HA H 3.369 0.01 1 268 33 33 ILE HB H 1.738 0.003 1 269 33 33 ILE HG12 H 1.663 0.014 2 270 33 33 ILE HG13 H 0.497 0.008 2 271 33 33 ILE HG2 H 0.788 0.004 1 272 33 33 ILE HD1 H 0.977 0.007 1 273 33 33 ILE C C 178.317 0.006 1 274 33 33 ILE CA C 65.396 0.033 1 275 33 33 ILE CB C 38.729 0.028 1 276 33 33 ILE CG1 C 29.735 0.101 1 277 33 33 ILE CG2 C 17.722 0.022 1 278 33 33 ILE CD1 C 14.795 0.026 1 279 33 33 ILE N N 120.916 0.058 1 280 34 34 ASP H H 8.621 0.006 1 281 34 34 ASP HA H 4.474 0.007 1 282 34 34 ASP HB2 H 2.769 0.005 2 283 34 34 ASP HB3 H 2.769 0.006 2 284 34 34 ASP C C 177.492 0.003 1 285 34 34 ASP CA C 56.148 0.05 1 286 34 34 ASP CB C 40.404 0.059 1 287 34 34 ASP N N 118.107 0.061 1 288 35 35 ASP H H 7.517 0.003 1 289 35 35 ASP HA H 4.999 0.004 1 290 35 35 ASP HB2 H 3.569 0.005 2 291 35 35 ASP HB3 H 2.619 0.005 2 292 35 35 ASP C C 178.253 0.005 1 293 35 35 ASP CA C 52.148 0.022 1 294 35 35 ASP CB C 38.344 0.047 1 295 35 35 ASP N N 122.965 0.08 1 296 36 36 SER H H 7.895 0.003 1 297 36 36 SER HA H 3.939 0.012 1 298 36 36 SER HB2 H 3.915 0.01 2 299 36 36 SER HB3 H 3.909 0.0 2 300 36 36 SER C C 175.351 0.026 1 301 36 36 SER CA C 61.027 0.031 1 302 36 36 SER CB C 63.764 0.024 1 303 36 36 SER N N 115.620 0.08 1 304 37 37 ASN H H 8.888 0.003 1 305 37 37 ASN HA H 5.045 0.006 1 306 37 37 ASN HB2 H 3.035 0.004 2 307 37 37 ASN HB3 H 2.787 0.004 2 308 37 37 ASN HD21 H 6.984 0.013 1 309 37 37 ASN HD22 H 7.612 0.004 1 310 37 37 ASN C C 174.922 0.009 1 311 37 37 ASN CA C 52.628 0.02 1 312 37 37 ASN CB C 38.811 0.028 1 313 37 37 ASN N N 117.533 0.071 1 314 37 37 ASN ND2 N 113.236 0.042 1 315 38 38 ASN H H 7.368 0.004 1 316 38 38 ASN HA H 4.362 0.008 1 317 38 38 ASN HB2 H 2.770 0.011 2 318 38 38 ASN HB3 H 2.561 0.013 2 319 38 38 ASN HD21 H 6.822 0.005 1 320 38 38 ASN HD22 H 8.288 0.01 1 321 38 38 ASN C C 178.064 0.1 1 322 38 38 ASN CA C 55.100 0.033 1 323 38 38 ASN CB C 39.142 0.071 1 324 38 38 ASN N N 120.658 0.082 1 325 38 38 ASN ND2 N 115.063 0.041 1 326 39 39 SER HA H 4.233 0.013 1 327 39 39 SER HB2 H 3.990 0.006 2 328 39 39 SER HB3 H 4.052 0.011 2 329 39 39 SER C C 176.654 0.002 1 330 39 39 SER CA C 60.990 0.031 1 331 39 39 SER CB C 62.854 0.09 1 332 40 40 ALA H H 9.496 0.004 1 333 40 40 ALA HA H 3.793 0.002 1 334 40 40 ALA HB H 0.622 0.01 1 335 40 40 ALA C C 177.247 0.007 1 336 40 40 ALA CA C 54.431 0.032 1 337 40 40 ALA CB C 19.446 0.036 1 338 40 40 ALA N N 127.247 0.059 1 339 41 41 TRP H H 7.350 0.006 1 340 41 41 TRP HA H 4.810 0.008 1 341 41 41 TRP HB2 H 3.498 0.008 2 342 41 41 TRP HB3 H 3.225 0.017 2 343 41 41 TRP HD1 H 7.352 0.004 1 344 41 41 TRP HE1 H 9.178 0.01 1 345 41 41 TRP HE3 H 7.253 0.004 1 346 41 41 TRP HZ2 H 6.813 0.005 1 347 41 41 TRP HZ3 H 6.962 0.019 1 348 41 41 TRP HH2 H 6.637 0.004 1 349 41 41 TRP C C 177.625 0.002 1 350 41 41 TRP CA C 56.475 0.073 1 351 41 41 TRP CB C 31.210 0.016 1 352 41 41 TRP CD1 C 129.095 0.082 1 353 41 41 TRP CE3 C 120.528 0.031 1 354 41 41 TRP CZ2 C 114.237 0.025 1 355 41 41 TRP CZ3 C 121.571 0.084 1 356 41 41 TRP CH2 C 124.173 0.051 1 357 41 41 TRP N N 110.195 0.062 1 358 41 41 TRP NE1 N 127.603 0.029 1 359 42 42 ASP H H 7.594 0.004 1 360 42 42 ASP HA H 4.681 0.001 1 361 42 42 ASP HB2 H 2.694 0.002 2 362 42 42 ASP HB3 H 2.602 0.011 2 363 42 42 ASP C C 177.474 0.002 1 364 42 42 ASP CA C 54.770 0.026 1 365 42 42 ASP CB C 39.988 0.026 1 366 42 42 ASP N N 119.378 0.062 1 367 43 43 PHE H H 9.220 0.005 1 368 43 43 PHE HA H 4.247 0.011 1 369 43 43 PHE HB2 H 3.209 0.006 2 370 43 43 PHE HB3 H 2.977 0.014 2 371 43 43 PHE HD1 H 7.337 0.005 1 372 43 43 PHE HD2 H 7.337 0.005 1 373 43 43 PHE HE1 H 6.646 0.004 1 374 43 43 PHE HE2 H 6.646 0.004 1 375 43 43 PHE HZ H 6.006 0.01 1 376 43 43 PHE C C 178.141 0.015 1 377 43 43 PHE CA C 59.037 0.031 1 378 43 43 PHE CB C 40.123 0.075 1 379 43 43 PHE CD1 C 132.120 0.065 1 380 43 43 PHE CD2 C 132.120 0.065 1 381 43 43 PHE CE1 C 130.387 0.061 1 382 43 43 PHE CE2 C 130.387 0.061 1 383 43 43 PHE CZ C 128.731 0.046 1 384 43 43 PHE N N 124.914 0.07 1 385 44 44 ALA H H 8.354 0.005 1 386 44 44 ALA HA H 4.553 0.013 1 387 44 44 ALA HB H 1.645 0.005 1 388 44 44 ALA C C 177.917 0.016 1 389 44 44 ALA CA C 51.597 0.012 1 390 44 44 ALA CB C 19.987 0.024 1 391 44 44 ALA N N 125.098 0.085 1 392 45 45 ASP H H 8.679 0.004 1 393 45 45 ASP HA H 4.427 0.003 1 394 45 45 ASP HB2 H 2.625 0.004 1 395 45 45 ASP HB3 H 2.625 0.004 1 396 45 45 ASP C C 177.958 0.023 1 397 45 45 ASP CA C 56.130 0.046 1 398 45 45 ASP CB C 40.655 0.03 1 399 45 45 ASP N N 122.330 0.1 1 400 46 46 GLY H H 9.014 0.004 1 401 46 46 GLY HA2 H 4.148 0.009 2 402 46 46 GLY HA3 H 3.777 0.004 2 403 46 46 GLY C C 175.493 0.009 1 404 46 46 GLY CA C 46.575 0.041 1 405 46 46 GLY N N 112.955 0.08 1 406 47 47 VAL H H 7.528 0.003 1 407 47 47 VAL HA H 3.663 0.007 1 408 47 47 VAL HB H 2.220 0.01 1 409 47 47 VAL HG1 H 0.833 0.007 2 410 47 47 VAL HG2 H 1.002 0.007 2 411 47 47 VAL C C 177.542 0.014 1 412 47 47 VAL CA C 66.909 0.026 1 413 47 47 VAL CB C 32.170 0.016 1 414 47 47 VAL CG1 C 24.032 0.023 2 415 47 47 VAL CG2 C 21.290 0.018 2 416 47 47 VAL N N 121.071 0.057 1 417 48 48 LEU H H 8.676 0.004 1 418 48 48 LEU HA H 3.667 0.007 1 419 48 48 LEU HB2 H 1.196 0.01 2 420 48 48 LEU HB3 H 0.271 0.009 2 421 48 48 LEU HG H 1.136 0.009 1 422 48 48 LEU HD1 H 0.314 0.009 2 423 48 48 LEU HD2 H 0.314 0.008 2 424 48 48 LEU C C 178.135 0.028 1 425 48 48 LEU CA C 57.973 0.04 1 426 48 48 LEU CB C 39.818 0.044 1 427 48 48 LEU CG C 25.994 0.134 1 428 48 48 LEU CD1 C 21.348 0.073 2 429 48 48 LEU CD2 C 25.634 0.046 2 430 48 48 LEU N N 121.366 0.066 1 431 49 49 GLU H H 9.522 0.004 1 432 49 49 GLU HA H 3.712 0.011 1 433 49 49 GLU HB2 H 1.946 0.01 2 434 49 49 GLU HB3 H 1.840 0.009 2 435 49 49 GLU HG2 H 2.201 0.012 2 436 49 49 GLU HG3 H 2.447 0.015 2 437 49 49 GLU C C 179.699 0.009 1 438 49 49 GLU CA C 60.416 0.051 1 439 49 49 GLU CB C 28.256 0.02 1 440 49 49 GLU CG C 36.799 0.038 1 441 49 49 GLU N N 117.565 0.06 1 442 50 50 GLN H H 7.704 0.003 1 443 50 50 GLN HA H 4.175 0.013 1 444 50 50 GLN HB2 H 2.425 0.007 2 445 50 50 GLN HB3 H 2.232 0.006 2 446 50 50 GLN HG2 H 2.232 0.005 2 447 50 50 GLN HG3 H 2.426 0.007 2 448 50 50 GLN HE21 H 7.396 0.005 1 449 50 50 GLN HE22 H 6.846 0.006 1 450 50 50 GLN C C 178.696 0.005 1 451 50 50 GLN CA C 58.736 0.026 1 452 50 50 GLN CB C 28.527 0.039 1 453 50 50 GLN CG C 33.884 0.039 1 454 50 50 GLN N N 118.639 0.066 1 455 50 50 GLN NE2 N 111.806 0.038 1 456 51 51 ILE H H 8.102 0.005 1 457 51 51 ILE HA H 3.663 0.011 1 458 51 51 ILE HB H 1.959 0.01 1 459 51 51 ILE HG12 H 1.216 0.008 2 460 51 51 ILE HG13 H 1.647 0.011 2 461 51 51 ILE HG2 H 0.675 0.01 1 462 51 51 ILE HD1 H 0.679 0.008 1 463 51 51 ILE C C 179.911 0.014 1 464 51 51 ILE CA C 64.113 0.041 1 465 51 51 ILE CB C 37.219 0.055 1 466 51 51 ILE CG1 C 28.942 0.048 1 467 51 51 ILE CG2 C 17.327 0.025 1 468 51 51 ILE CD1 C 14.077 0.104 1 469 51 51 ILE N N 121.680 0.093 1 470 52 52 LEU H H 8.819 0.003 1 471 52 52 LEU HA H 3.762 0.011 1 472 52 52 LEU HB2 H 1.731 0.01 2 473 52 52 LEU HB3 H 1.017 0.005 2 474 52 52 LEU HG H 1.491 0.01 1 475 52 52 LEU HD1 H 0.557 0.014 2 476 52 52 LEU HD2 H -0.115 0.006 2 477 52 52 LEU C C 178.767 0.004 1 478 52 52 LEU CA C 58.115 0.03 1 479 52 52 LEU CB C 40.598 0.029 1 480 52 52 LEU CG C 26.151 0.086 1 481 52 52 LEU CD1 C 25.930 0.047 2 482 52 52 LEU CD2 C 20.613 0.037 2 483 52 52 LEU N N 123.207 0.06 1 484 53 53 ALA H H 8.272 0.006 1 485 53 53 ALA HA H 4.135 0.008 1 486 53 53 ALA HB H 1.519 0.006 1 487 53 53 ALA C C 181.723 0.006 1 488 53 53 ALA CA C 55.861 0.033 1 489 53 53 ALA CB C 17.885 0.034 1 490 53 53 ALA N N 122.190 0.056 1 491 54 54 THR H H 8.540 0.007 1 492 54 54 THR HA H 3.910 0.007 1 493 54 54 THR HB H 4.192 0.008 1 494 54 54 THR HG2 H 1.164 0.008 1 495 54 54 THR C C 176.135 0.012 1 496 54 54 THR CA C 66.592 0.024 1 497 54 54 THR CB C 68.785 0.019 1 498 54 54 THR CG2 C 21.248 0.023 1 499 54 54 THR N N 117.502 0.074 1 500 55 55 SER H H 8.179 0.003 1 501 55 55 SER HA H 4.039 0.011 1 502 55 55 SER HB2 H 3.735 0.012 2 503 55 55 SER HB3 H 3.728 0.014 2 504 55 55 SER C C 176.165 0.021 1 505 55 55 SER CA C 63.439 0.17 1 506 55 55 SER N N 118.031 0.062 1 507 56 56 ARG H H 8.498 0.008 1 508 56 56 ARG HA H 4.681 0.004 1 509 56 56 ARG HB2 H 2.002 0.007 2 510 56 56 ARG HB3 H 1.793 0.015 2 511 56 56 ARG HG2 H 1.765 0.013 2 512 56 56 ARG HG3 H 1.514 0.012 2 513 56 56 ARG HD2 H 3.019 0.005 2 514 56 56 ARG HD3 H 3.252 0.008 2 515 56 56 ARG C C 180.994 0.012 1 516 56 56 ARG CA C 58.688 0.024 1 517 56 56 ARG CB C 30.480 0.036 1 518 56 56 ARG CG C 28.926 0.076 1 519 56 56 ARG CD C 43.749 0.084 1 520 56 56 ARG N N 122.329 0.072 1 521 57 57 SER H H 8.375 0.004 1 522 57 57 SER HA H 4.198 0.012 1 523 57 57 SER HB2 H 4.042 0.014 2 524 57 57 SER HB3 H 4.017 0.014 2 525 57 57 SER C C 176.540 0.01 1 526 57 57 SER CA C 61.734 0.174 1 527 57 57 SER CB C 62.838 0.169 1 528 57 57 SER N N 118.120 0.076 1 529 58 58 ARG H H 7.684 0.003 1 530 58 58 ARG HA H 4.148 0.006 1 531 58 58 ARG HB2 H 1.409 0.003 2 532 58 58 ARG HB3 H 0.801 0.021 2 533 58 58 ARG HG2 H 1.745 0.01 2 534 58 58 ARG HG3 H 1.543 0.016 2 535 58 58 ARG HD2 H 3.089 0.004 2 536 58 58 ARG HD3 H 2.725 0.003 2 537 58 58 ARG C C 176.236 0.017 1 538 58 58 ARG CA C 56.374 0.027 1 539 58 58 ARG CB C 30.338 0.031 1 540 58 58 ARG CG C 27.357 0.081 1 541 58 58 ARG CD C 43.677 0.053 1 542 58 58 ARG N N 116.857 0.074 1 543 59 59 GLY H H 7.613 0.002 1 544 59 59 GLY HA2 H 4.120 0.006 2 545 59 59 GLY HA3 H 3.818 0.003 2 546 59 59 GLY C C 174.876 0.017 1 547 59 59 GLY CA C 45.333 0.038 1 548 59 59 GLY N N 106.007 0.067 1 549 60 60 TYR H H 8.020 0.004 1 550 60 60 TYR HA H 4.611 0.006 1 551 60 60 TYR HB2 H 3.251 0.008 2 552 60 60 TYR HB3 H 2.945 0.008 2 553 60 60 TYR HD1 H 7.030 0.006 1 554 60 60 TYR HD2 H 7.030 0.006 1 555 60 60 TYR HE1 H 6.890 0.006 1 556 60 60 TYR HE2 H 6.890 0.006 1 557 60 60 TYR C C 176.377 0.012 1 558 60 60 TYR CA C 57.265 0.041 1 559 60 60 TYR CB C 38.769 0.056 1 560 60 60 TYR CD1 C 131.467 0.022 1 561 60 60 TYR CD2 C 131.467 0.022 1 562 60 60 TYR CE1 C 118.683 0.008 1 563 60 60 TYR CE2 C 118.683 0.008 1 564 60 60 TYR N N 118.391 0.066 1 565 61 61 ILE H H 6.918 0.003 1 566 61 61 ILE HA H 4.828 0.002 1 567 61 61 ILE HB H 1.767 0.003 1 568 61 61 ILE HG12 H 1.095 0.006 2 569 61 61 ILE HG13 H 0.622 0.012 2 570 61 61 ILE HG2 H 0.847 0.005 1 571 61 61 ILE HD1 H 0.745 0.012 1 572 61 61 ILE C C 174.471 0.006 1 573 61 61 ILE CA C 57.891 0.068 1 574 61 61 ILE CB C 42.952 0.039 1 575 61 61 ILE CG1 C 26.006 0.09 1 576 61 61 ILE CG2 C 18.649 0.029 1 577 61 61 ILE CD1 C 14.097 0.069 1 578 61 61 ILE N N 106.695 0.063 1 579 62 62 THR H H 8.871 0.009 1 580 62 62 THR HA H 4.482 0.005 1 581 62 62 THR HB H 3.967 0.007 1 582 62 62 THR HG2 H 1.206 0.005 1 583 62 62 THR C C 173.847 0.018 1 584 62 62 THR CA C 60.797 0.044 1 585 62 62 THR CB C 70.873 0.033 1 586 62 62 THR CG2 C 20.961 0.024 1 587 62 62 THR N N 117.330 0.088 1 588 63 63 GLY H H 8.949 0.003 1 589 63 63 GLY HA2 H 3.826 0.013 2 590 63 63 GLY HA3 H 3.775 0.021 2 591 63 63 GLY C C 174.230 0.012 1 592 63 63 GLY CA C 47.518 0.033 1 593 63 63 GLY N N 112.746 0.07 1 594 64 64 ASP H H 8.827 0.005 1 595 64 64 ASP HA H 5.190 0.006 1 596 64 64 ASP HB2 H 2.449 0.011 2 597 64 64 ASP HB3 H 2.890 0.015 2 598 64 64 ASP C C 175.642 0.013 1 599 64 64 ASP CA C 53.150 0.038 1 600 64 64 ASP CB C 40.116 0.127 1 601 64 64 ASP N N 127.074 0.063 1 602 65 65 GLN H H 8.319 0.006 1 603 65 65 GLN HA H 4.231 0.004 1 604 65 65 GLN HB2 H 1.937 0.007 2 605 65 65 GLN HB3 H 2.680 0.009 2 606 65 65 GLN HG2 H 2.310 0.01 2 607 65 65 GLN HG3 H 2.400 0.007 2 608 65 65 GLN HE21 H 6.820 0.002 1 609 65 65 GLN HE22 H 7.574 0.001 1 610 65 65 GLN C C 173.083 0.01 1 611 65 65 GLN CA C 54.105 0.041 1 612 65 65 GLN CB C 26.610 0.061 1 613 65 65 GLN CG C 33.225 0.07 1 614 65 65 GLN N N 119.037 0.078 1 615 65 65 GLN NE2 N 113.340 0.034 1 616 66 66 TYR H H 7.147 0.003 1 617 66 66 TYR HA H 4.759 0.004 1 618 66 66 TYR HB2 H 2.886 0.006 2 619 66 66 TYR HB3 H 2.885 0.006 2 620 66 66 TYR HD1 H 6.565 0.006 1 621 66 66 TYR HD2 H 6.565 0.006 1 622 66 66 TYR HE1 H 6.562 0.004 1 623 66 66 TYR HE2 H 6.562 0.004 1 624 66 66 TYR C C 171.665 0.004 1 625 66 66 TYR CA C 55.761 0.046 1 626 66 66 TYR CB C 40.442 0.042 1 627 66 66 TYR CD1 C 133.404 0.04 1 628 66 66 TYR CD2 C 133.404 0.04 1 629 66 66 TYR CE1 C 117.187 0.027 1 630 66 66 TYR CE2 C 117.187 0.027 1 631 66 66 TYR N N 117.910 0.073 1 632 67 67 ILE H H 8.732 0.004 1 633 67 67 ILE HA H 4.526 0.004 1 634 67 67 ILE HB H 1.637 0.006 1 635 67 67 ILE HG12 H 1.247 0.01 2 636 67 67 ILE HG13 H 0.930 0.019 2 637 67 67 ILE HG2 H 0.910 0.012 1 638 67 67 ILE HD1 H 0.656 0.013 1 639 67 67 ILE C C 173.550 0.005 1 640 67 67 ILE CA C 61.396 0.032 1 641 67 67 ILE CB C 41.932 0.009 1 642 67 67 ILE CG1 C 27.915 0.12 1 643 67 67 ILE CG2 C 17.013 0.026 1 644 67 67 ILE CD1 C 14.438 0.066 1 645 67 67 ILE N N 119.982 0.065 1 646 68 68 LEU H H 9.019 0.004 1 647 68 68 LEU HA H 5.886 0.007 1 648 68 68 LEU HB2 H 2.175 0.011 2 649 68 68 LEU HB3 H 1.552 0.011 2 650 68 68 LEU HG H 1.767 0.01 1 651 68 68 LEU HD1 H 0.947 0.014 2 652 68 68 LEU HD2 H 0.934 0.007 2 653 68 68 LEU C C 175.943 0.011 1 654 68 68 LEU CA C 53.411 0.02 1 655 68 68 LEU CB C 46.932 0.04 1 656 68 68 LEU CG C 27.976 0.054 1 657 68 68 LEU CD1 C 25.222 0.042 2 658 68 68 LEU CD2 C 26.947 0.027 2 659 68 68 LEU N N 131.336 0.081 1 660 69 69 GLU H H 9.143 0.003 1 661 69 69 GLU HA H 5.125 0.015 1 662 69 69 GLU HB2 H 2.163 0.004 2 663 69 69 GLU HB3 H 2.487 0.014 2 664 69 69 GLU HG2 H 2.517 0.004 2 665 69 69 GLU HG3 H 2.514 0.005 2 666 69 69 GLU C C 175.939 0.006 1 667 69 69 GLU CA C 55.300 0.035 1 668 69 69 GLU CB C 34.935 0.048 1 669 69 69 GLU CG C 36.844 0.054 1 670 69 69 GLU N N 120.926 0.064 1 671 70 70 ARG H H 8.554 0.003 1 672 70 70 ARG HA H 3.196 0.006 1 673 70 70 ARG HB2 H 0.989 0.005 2 674 70 70 ARG HB3 H 0.375 0.005 2 675 70 70 ARG HG2 H 1.272 0.004 2 676 70 70 ARG HG3 H 0.228 0.005 2 677 70 70 ARG HD2 H 2.079 0.004 2 678 70 70 ARG HD3 H 0.847 0.007 2 679 70 70 ARG C C 175.336 0.012 1 680 70 70 ARG CA C 58.122 0.036 1 681 70 70 ARG CB C 31.292 0.044 1 682 70 70 ARG CG C 29.741 0.045 1 683 70 70 ARG CD C 43.422 0.027 1 684 70 70 ARG N N 122.917 0.083 1 685 71 71 VAL H H 8.258 0.005 1 686 71 71 VAL HA H 3.719 0.016 1 687 71 71 VAL HB H 1.350 0.011 1 688 71 71 VAL HG1 H 0.095 0.004 2 689 71 71 VAL HG2 H 0.521 0.005 2 690 71 71 VAL C C 173.645 0.011 1 691 71 71 VAL CA C 63.958 0.106 1 692 71 71 VAL CB C 34.722 0.055 1 693 71 71 VAL CG1 C 21.017 0.049 2 694 71 71 VAL CG2 C 20.741 0.031 2 695 71 71 VAL N N 118.421 0.112 1 696 72 72 ASN H H 7.692 0.006 1 697 72 72 ASN HA H 4.713 0.004 1 698 72 72 ASN HB2 H 2.025 0.005 2 699 72 72 ASN HB3 H 3.249 0.009 2 700 72 72 ASN HD21 H 7.141 0.007 1 701 72 72 ASN HD22 H 7.269 0.008 1 702 72 72 ASN C C 172.197 0.007 1 703 72 72 ASN CA C 51.272 0.063 1 704 72 72 ASN CB C 40.842 0.057 1 705 72 72 ASN N N 111.682 0.065 1 706 72 72 ASN ND2 N 110.849 0.04 1 707 73 73 ILE H H 8.712 0.006 1 708 73 73 ILE HA H 4.342 0.007 1 709 73 73 ILE HB H 1.067 0.004 1 710 73 73 ILE HG12 H -0.860 0.006 2 711 73 73 ILE HG13 H 0.295 0.011 2 712 73 73 ILE HG2 H 0.194 0.008 1 713 73 73 ILE HD1 H -0.037 0.006 1 714 73 73 ILE C C 174.776 0.02 1 715 73 73 ILE CA C 60.672 0.026 1 716 73 73 ILE CB C 40.423 0.078 1 717 73 73 ILE CG1 C 26.378 0.044 1 718 73 73 ILE CG2 C 16.819 0.018 1 719 73 73 ILE CD1 C 12.794 0.011 1 720 73 73 ILE N N 122.699 0.072 1 721 74 74 VAL H H 8.340 0.007 1 722 74 74 VAL HA H 4.091 0.002 1 723 74 74 VAL HB H 1.727 0.016 1 724 74 74 VAL HG1 H 0.494 0.01 2 725 74 74 VAL HG2 H 0.344 0.008 2 726 74 74 VAL C C 176.799 0.1 1 727 74 74 VAL CA C 61.212 0.078 1 728 74 74 VAL CB C 34.153 0.028 1 729 74 74 VAL CG1 C 20.422 0.004 2 730 74 74 VAL CG2 C 19.338 0.024 2 731 74 74 VAL N N 125.436 0.062 1 732 75 75 ASN HA H 4.294 0.013 1 733 75 75 ASN HB2 H 3.029 0.003 2 734 75 75 ASN HB3 H 2.751 0.006 2 735 75 75 ASN HD21 H 7.664 0.012 1 736 75 75 ASN HD22 H 6.896 0.007 1 737 75 75 ASN C C 174.966 0.01 1 738 75 75 ASN CA C 54.013 0.022 1 739 75 75 ASN CB C 37.195 0.086 1 740 75 75 ASN ND2 N 112.923 0.032 1 741 76 76 GLY H H 8.224 0.004 1 742 76 76 GLY HA2 H 3.338 0.01 2 743 76 76 GLY HA3 H 3.952 0.004 2 744 76 76 GLY C C 172.877 0.034 1 745 76 76 GLY CA C 45.442 0.021 1 746 76 76 GLY N N 101.222 0.089 1 747 77 77 ASN H H 7.706 0.008 1 748 77 77 ASN HA H 4.783 0.003 1 749 77 77 ASN HB2 H 2.885 0.01 2 750 77 77 ASN HB3 H 2.463 0.011 2 751 77 77 ASN HD21 H 7.444 0.006 1 752 77 77 ASN HD22 H 6.887 0.005 1 753 77 77 ASN C C 172.684 0.014 1 754 77 77 ASN CA C 51.539 0.032 1 755 77 77 ASN CB C 40.602 0.096 1 756 77 77 ASN N N 117.244 0.066 1 757 77 77 ASN ND2 N 112.417 0.054 1 758 78 78 GLY H H 7.030 0.009 1 759 78 78 GLY HA2 H 3.474 0.013 2 760 78 78 GLY HA3 H 3.662 0.005 2 761 78 78 GLY C C 171.239 0.005 1 762 78 78 GLY CA C 45.654 0.045 1 763 78 78 GLY N N 111.674 0.077 1 764 79 79 TYR H H 9.206 0.005 1 765 79 79 TYR HA H 5.858 0.004 1 766 79 79 TYR HB2 H 2.531 0.009 2 767 79 79 TYR HB3 H 2.744 0.006 2 768 79 79 TYR HD1 H 7.003 0.01 1 769 79 79 TYR HD2 H 7.003 0.01 1 770 79 79 TYR HE1 H 6.878 0.016 1 771 79 79 TYR HE2 H 6.878 0.016 1 772 79 79 TYR C C 175.163 0.012 1 773 79 79 TYR CA C 56.762 0.037 1 774 79 79 TYR CB C 39.292 0.068 1 775 79 79 TYR CD1 C 132.511 0.142 1 776 79 79 TYR CD2 C 132.511 0.142 1 777 79 79 TYR CE1 C 117.768 0.03 1 778 79 79 TYR CE2 C 117.768 0.03 1 779 79 79 TYR N N 123.112 0.074 1 780 80 80 TYR H H 9.307 0.01 1 781 80 80 TYR HA H 5.601 0.017 1 782 80 80 TYR HB2 H 2.963 0.004 2 783 80 80 TYR HB3 H 2.741 0.006 2 784 80 80 TYR HD1 H 6.910 0.011 1 785 80 80 TYR HD2 H 6.910 0.011 1 786 80 80 TYR C C 173.683 0.042 1 787 80 80 TYR CA C 55.505 0.122 1 788 80 80 TYR CB C 43.089 0.053 1 789 80 80 TYR N N 121.424 0.069 1 790 81 81 ASN H H 9.346 0.006 1 791 81 81 ASN HA H 6.043 0.009 1 792 81 81 ASN HB2 H 2.181 0.007 2 793 81 81 ASN HB3 H 2.701 0.011 2 794 81 81 ASN HD21 H 8.399 0.007 1 795 81 81 ASN HD22 H 7.652 0.016 1 796 81 81 ASN C C 173.349 0.013 1 797 81 81 ASN CA C 50.256 0.036 1 798 81 81 ASN CB C 42.410 0.056 1 799 81 81 ASN N N 118.659 0.053 1 800 81 81 ASN ND2 N 108.808 0.05 1 801 82 82 LEU H H 8.147 0.004 1 802 82 82 LEU HA H 5.161 0.01 1 803 82 82 LEU HB2 H 0.943 0.01 2 804 82 82 LEU HB3 H 0.593 0.014 2 805 82 82 LEU HG H 1.250 0.014 1 806 82 82 LEU HD1 H 0.361 0.015 2 807 82 82 LEU HD2 H 0.617 0.01 2 808 82 82 LEU C C 173.963 0.013 1 809 82 82 LEU CA C 52.900 0.088 1 810 82 82 LEU CB C 45.661 0.044 1 811 82 82 LEU CG C 27.359 0.0 1 812 82 82 LEU CD1 C 27.182 0.065 2 813 82 82 LEU CD2 C 25.792 0.032 2 814 82 82 LEU N N 122.431 0.081 1 815 83 83 TYR H H 9.444 0.004 1 816 83 83 TYR HA H 5.239 0.004 1 817 83 83 TYR HB2 H 2.883 0.011 2 818 83 83 TYR HB3 H 2.722 0.006 2 819 83 83 TYR C C 176.709 0.004 1 820 83 83 TYR CA C 55.628 0.035 1 821 83 83 TYR CB C 41.758 0.04 1 822 83 83 TYR N N 122.451 0.075 1 823 84 84 LYS H H 8.651 0.007 1 824 84 84 LYS HA H 4.403 0.003 1 825 84 84 LYS HB2 H 2.196 0.01 2 826 84 84 LYS HB3 H 1.947 0.01 2 827 84 84 LYS HG2 H 1.470 0.008 2 828 84 84 LYS HG3 H 1.651 0.008 2 829 84 84 LYS HD2 H 1.835 0.014 2 830 84 84 LYS HD3 H 1.805 0.009 2 831 84 84 LYS HE2 H 3.221 0.014 2 832 84 84 LYS HE3 H 3.025 0.003 2 833 84 84 LYS C C 175.986 0.1 1 834 84 84 LYS CA C 56.439 0.033 1 835 84 84 LYS CB C 32.271 0.062 1 836 84 84 LYS CG C 26.628 0.068 1 837 84 84 LYS CD C 29.986 0.039 1 838 84 84 LYS CE C 42.144 0.023 1 839 84 84 LYS N N 118.011 0.06 1 840 85 85 PRO HA H 3.970 0.011 1 841 85 85 PRO HB2 H 2.197 0.007 2 842 85 85 PRO HB3 H 1.923 0.01 2 843 85 85 PRO HG2 H 1.533 0.016 2 844 85 85 PRO HG3 H 2.197 0.006 2 845 85 85 PRO HD2 H 3.950 0.013 2 846 85 85 PRO HD3 H 3.947 0.01 2 847 85 85 PRO C C 175.185 0.007 1 848 85 85 PRO CA C 65.163 0.073 1 849 85 85 PRO CB C 31.834 0.041 1 850 85 85 PRO CG C 29.219 0.029 1 851 85 85 PRO CD C 50.418 0.037 1 852 86 86 ASP H H 7.024 0.002 1 853 86 86 ASP HA H 4.442 0.007 1 854 86 86 ASP HB2 H 3.099 0.003 2 855 86 86 ASP HB3 H 2.576 0.009 2 856 86 86 ASP C C 177.359 0.009 1 857 86 86 ASP CA C 52.898 0.038 1 858 86 86 ASP CB C 39.917 0.051 1 859 86 86 ASP N N 110.042 0.069 1 860 87 87 GLY H H 8.625 0.008 1 861 87 87 GLY HA2 H 2.994 0.005 2 862 87 87 GLY HA3 H 4.409 0.007 2 863 87 87 GLY C C 173.751 0.015 1 864 87 87 GLY CA C 45.561 0.023 1 865 87 87 GLY N N 108.932 0.073 1 866 88 88 THR H H 8.103 0.003 1 867 88 88 THR HA H 3.944 0.015 1 868 88 88 THR HB H 3.880 0.015 1 869 88 88 THR HG2 H 1.263 0.007 1 870 88 88 THR C C 174.889 0.008 1 871 88 88 THR CA C 64.983 0.02 1 872 88 88 THR CB C 69.209 0.043 1 873 88 88 THR CG2 C 20.844 0.025 1 874 88 88 THR N N 117.245 0.059 1 875 89 89 TYR H H 8.928 0.006 1 876 89 89 TYR HA H 4.308 0.003 1 877 89 89 TYR HB2 H 3.441 0.006 2 878 89 89 TYR HB3 H 2.843 0.01 2 879 89 89 TYR HD1 H 6.657 0.005 1 880 89 89 TYR HD2 H 6.657 0.005 1 881 89 89 TYR C C 173.904 0.01 1 882 89 89 TYR CA C 59.601 0.049 1 883 89 89 TYR CB C 38.951 0.04 1 884 89 89 TYR N N 128.188 0.07 1 885 90 90 LEU H H 7.681 0.006 1 886 90 90 LEU HA H 3.994 0.014 1 887 90 90 LEU HB2 H 0.820 0.008 2 888 90 90 LEU HB3 H 0.287 0.004 2 889 90 90 LEU HG H 1.245 0.01 1 890 90 90 LEU HD1 H 0.374 0.009 2 891 90 90 LEU HD2 H 0.367 0.01 2 892 90 90 LEU C C 174.682 0.005 1 893 90 90 LEU CA C 55.343 0.027 1 894 90 90 LEU CB C 42.484 0.041 1 895 90 90 LEU CG C 26.006 0.096 1 896 90 90 LEU CD1 C 26.182 0.005 2 897 90 90 LEU CD2 C 22.797 0.012 2 898 90 90 LEU N N 127.915 0.065 1 899 91 91 PHE H H 6.149 0.003 1 900 91 91 PHE HA H 4.453 0.004 1 901 91 91 PHE HB2 H 3.224 0.014 2 902 91 91 PHE HB3 H 2.691 0.009 2 903 91 91 PHE HD1 H 6.589 0.006 1 904 91 91 PHE HD2 H 6.589 0.006 1 905 91 91 PHE HE1 H 6.754 0.008 1 906 91 91 PHE HE2 H 6.754 0.008 1 907 91 91 PHE C C 174.028 0.02 1 908 91 91 PHE CA C 55.718 0.03 1 909 91 91 PHE CB C 40.683 0.101 1 910 91 91 PHE CD1 C 131.953 0.046 1 911 91 91 PHE CD2 C 131.953 0.046 1 912 91 91 PHE N N 109.026 0.059 1 913 92 92 THR H H 9.135 0.005 1 914 92 92 THR HA H 5.916 0.017 1 915 92 92 THR HB H 4.024 0.01 1 916 92 92 THR HG2 H 1.570 0.012 1 917 92 92 THR C C 174.005 0.1 1 918 92 92 THR CA C 61.587 0.037 1 919 92 92 THR CB C 71.620 0.026 1 920 92 92 THR CG2 C 22.742 0.026 1 921 92 92 THR N N 117.537 0.057 1 922 93 93 LEU H H 10.614 0.008 1 923 93 93 LEU HA H 5.633 0.008 1 924 93 93 LEU HB2 H 1.641 0.015 2 925 93 93 LEU HB3 H 1.599 0.013 2 926 93 93 LEU HG H 2.332 0.006 1 927 93 93 LEU HD1 H 0.821 0.013 2 928 93 93 LEU HD2 H 0.896 0.012 2 929 93 93 LEU C C 173.465 0.005 1 930 93 93 LEU CA C 53.090 0.035 1 931 93 93 LEU CB C 46.391 0.027 1 932 93 93 LEU CG C 25.311 0.032 1 933 93 93 LEU CD1 C 26.321 0.026 2 934 93 93 LEU CD2 C 27.566 0.031 2 935 93 93 LEU N N 125.534 0.031 1 936 94 94 ASN H H 8.642 0.005 1 937 94 94 ASN HA H 4.407 0.01 1 938 94 94 ASN HB2 H 2.521 0.005 2 939 94 94 ASN HB3 H 3.210 0.007 2 940 94 94 ASN HD21 H 7.977 0.011 1 941 94 94 ASN HD22 H 6.339 0.007 1 942 94 94 ASN C C 176.869 0.008 1 943 94 94 ASN CA C 51.810 0.058 1 944 94 94 ASN CB C 40.121 0.054 1 945 94 94 ASN N N 121.483 0.067 1 946 94 94 ASN ND2 N 113.885 0.029 1 947 95 95 CYS H H 8.955 0.005 1 948 95 95 CYS HA H 4.030 0.003 1 949 95 95 CYS HB2 H 1.819 0.008 2 950 95 95 CYS HB3 H 1.664 0.01 2 951 95 95 CYS C C 173.054 0.004 1 952 95 95 CYS CA C 59.858 0.04 1 953 95 95 CYS CB C 26.607 0.069 1 954 95 95 CYS N N 124.571 0.076 1 955 96 96 LYS H H 8.851 0.004 1 956 96 96 LYS HA H 4.592 0.011 1 957 96 96 LYS HB2 H 1.833 0.008 2 958 96 96 LYS HB3 H 2.179 0.013 2 959 96 96 LYS HG2 H 1.641 0.012 2 960 96 96 LYS HG3 H 1.842 0.014 2 961 96 96 LYS HD2 H 1.785 0.022 2 962 96 96 LYS HD3 H 1.586 0.021 2 963 96 96 LYS HE2 H 3.092 0.005 2 964 96 96 LYS HE3 H 3.281 0.009 2 965 96 96 LYS C C 178.538 0.009 1 966 96 96 LYS CA C 54.931 0.032 1 967 96 96 LYS CB C 32.442 0.048 1 968 96 96 LYS CG C 24.946 0.043 1 969 96 96 LYS CD C 27.542 0.084 1 970 96 96 LYS CE C 42.637 0.028 1 971 96 96 LYS N N 118.687 0.059 1 972 97 97 THR H H 7.318 0.004 1 973 97 97 THR HA H 4.454 0.004 1 974 97 97 THR HB H 4.298 0.005 1 975 97 97 THR HG2 H 1.088 0.004 1 976 97 97 THR C C 176.543 0.035 1 977 97 97 THR CA C 61.032 0.031 1 978 97 97 THR CB C 71.051 0.055 1 979 97 97 THR CG2 C 20.817 0.013 1 980 97 97 THR N N 106.280 0.061 1 981 98 98 GLY H H 8.508 0.005 1 982 98 98 GLY HA2 H 4.323 0.006 2 983 98 98 GLY HA3 H 3.572 0.006 2 984 98 98 GLY C C 172.572 0.014 1 985 98 98 GLY CA C 46.252 0.063 1 986 98 98 GLY N N 110.885 0.061 1 987 99 99 TYR H H 7.780 0.004 1 988 99 99 TYR HA H 4.295 0.013 1 989 99 99 TYR HB2 H 2.729 0.005 2 990 99 99 TYR HB3 H 3.030 0.003 2 991 99 99 TYR HD1 H 7.008 0.007 1 992 99 99 TYR HD2 H 7.008 0.007 1 993 99 99 TYR C C 174.737 0.012 1 994 99 99 TYR CA C 59.019 0.033 1 995 99 99 TYR CB C 39.335 0.02 1 996 99 99 TYR N N 120.732 0.063 1 997 100 100 PHE H H 7.148 0.005 1 998 100 100 PHE HA H 5.571 0.012 1 999 100 100 PHE HB2 H 2.443 0.007 2 1000 100 100 PHE HB3 H 2.575 0.005 2 1001 100 100 PHE HD1 H 6.519 0.005 1 1002 100 100 PHE HD2 H 6.519 0.005 1 1003 100 100 PHE C C 173.037 0.005 1 1004 100 100 PHE CA C 55.197 0.044 1 1005 100 100 PHE CB C 41.950 0.066 1 1006 100 100 PHE CD1 C 132.005 0.0 1 1007 100 100 PHE CD2 C 132.005 0.0 1 1008 100 100 PHE N N 121.867 0.097 1 1009 101 101 VAL H H 8.715 0.003 1 1010 101 101 VAL HA H 4.342 0.011 1 1011 101 101 VAL HB H 2.038 0.004 1 1012 101 101 VAL HG1 H 0.905 0.011 2 1013 101 101 VAL HG2 H 0.928 0.012 2 1014 101 101 VAL C C 173.853 0.009 1 1015 101 101 VAL CA C 60.644 0.031 1 1016 101 101 VAL CB C 34.846 0.054 1 1017 101 101 VAL CG1 C 20.819 0.031 2 1018 101 101 VAL CG2 C 20.696 0.131 2 1019 101 101 VAL N N 116.734 0.075 1 1020 102 102 GLY H H 8.369 0.005 1 1021 102 102 GLY HA2 H 4.000 0.006 2 1022 102 102 GLY HA3 H 4.738 0.004 2 1023 102 102 GLY C C 173.334 0.006 1 1024 102 102 GLY CA C 44.655 0.061 1 1025 102 102 GLY N N 113.200 0.084 1 1026 103 103 ASN H H 8.885 0.006 1 1027 103 103 ASN HA H 5.018 0.006 1 1028 103 103 ASN HB2 H 2.806 0.006 2 1029 103 103 ASN HB3 H 2.905 0.012 2 1030 103 103 ASN HD21 H 7.286 0.008 1 1031 103 103 ASN HD22 H 7.826 0.003 1 1032 103 103 ASN C C 175.932 0.1 1 1033 103 103 ASN CA C 53.165 0.027 1 1034 103 103 ASN CB C 39.388 0.031 1 1035 103 103 ASN N N 119.961 0.071 1 1036 103 103 ASN ND2 N 113.470 0.041 1 1037 104 104 GLY C C 174.223 0.011 1 1038 104 104 GLY CA C 45.629 0.023 1 1039 105 105 ALA H H 8.342 0.003 1 1040 105 105 ALA C C 178.022 0.015 1 1041 105 105 ALA CA C 52.534 0.112 1 1042 105 105 ALA CB C 19.349 0.08 1 1043 105 105 ALA N N 123.471 0.102 1 1044 106 106 GLY H H 8.250 0.004 1 1045 106 106 GLY C C 173.443 0.1 1 1046 106 106 GLY CA C 45.317 0.1 1 1047 106 106 GLY N N 107.698 0.115 1 1048 108 108 ALA HA H 4.319 0.003 1 1049 108 108 ALA HB H 1.340 0.008 1 1050 108 108 ALA C C 177.267 0.003 1 1051 108 108 ALA CA C 52.616 0.025 1 1052 108 108 ALA CB C 19.188 0.012 1 1053 109 109 ASP H H 8.476 0.006 1 1054 109 109 ASP HA H 4.616 0.017 1 1055 109 109 ASP HB2 H 2.579 0.008 2 1056 109 109 ASP HB3 H 2.719 0.004 2 1057 109 109 ASP C C 175.945 0.019 1 1058 109 109 ASP CA C 54.465 0.088 1 1059 109 109 ASP CB C 41.470 0.076 1 1060 109 109 ASP N N 119.584 0.092 1 1061 110 110 ASP H H 8.198 0.006 1 1062 110 110 ASP HA H 4.589 0.006 1 1063 110 110 ASP HB2 H 2.575 0.012 2 1064 110 110 ASP HB3 H 2.712 0.014 2 1065 110 110 ASP C C 176.192 0.023 1 1066 110 110 ASP CA C 54.380 0.051 1 1067 110 110 ASP CB C 41.277 0.122 1 1068 110 110 ASP N N 119.472 0.078 1 1069 111 111 LEU H H 8.032 0.002 1 1070 111 111 LEU HA H 4.314 0.003 1 1071 111 111 LEU HB2 H 1.196 0.007 2 1072 111 111 LEU HB3 H 1.541 0.012 2 1073 111 111 LEU HG H 1.565 0.012 1 1074 111 111 LEU HD1 H 0.741 0.019 2 1075 111 111 LEU HD2 H 0.750 0.014 2 1076 111 111 LEU C C 176.440 0.009 1 1077 111 111 LEU CA C 55.024 0.072 1 1078 111 111 LEU CB C 42.495 0.057 1 1079 111 111 LEU CG C 27.151 0.025 1 1080 111 111 LEU CD1 C 23.282 0.033 2 1081 111 111 LEU CD2 C 25.028 0.062 2 1082 111 111 LEU N N 121.178 0.071 1 1083 112 112 ASP H H 8.110 0.002 1 1084 112 112 ASP HA H 4.420 0.003 1 1085 112 112 ASP HB2 H 2.540 0.009 2 1086 112 112 ASP HB3 H 2.092 0.007 2 1087 112 112 ASP C C 174.539 0.037 1 1088 112 112 ASP CA C 53.591 0.052 1 1089 112 112 ASP CB C 39.971 0.036 1 1090 112 112 ASP N N 119.858 0.098 1 1091 113 113 TYR H H 7.186 0.003 1 1092 113 113 TYR HA H 4.333 0.005 1 1093 113 113 TYR HB2 H 2.861 0.008 2 1094 113 113 TYR HB3 H 2.896 0.006 2 1095 113 113 TYR HD1 H 7.029 0.013 1 1096 113 113 TYR HD2 H 7.029 0.013 1 1097 113 113 TYR C C 179.611 0.1 1 1098 113 113 TYR CA C 58.572 0.008 1 1099 113 113 TYR CB C 39.382 0.073 1 1100 113 113 TYR N N 123.520 0.096 1 stop_ save_