data_34126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure and 1H, 13C and 15N signal assignments for Dictyostelium discoideum MATA protein ; _BMRB_accession_number 34126 _BMRB_flat_file_name bmr34126.str _Entry_type original _Submission_date 2017-04-22 _Accession_date 2017-04-22 _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 Neuhaus D. . . 2 Hedgethorne K. . . 3 Yang J.-C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 688 "13C chemical shifts" 393 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34127 'Dictyostelium discoidans MATB protein' stop_ _Original_release_date 2017-04-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Homeodomain-like DNA binding proteins control the haploid-to-diploid transition in Dictyostelium. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28879231 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hedgethorne Katy . . 2 Eustermann Sebastian . . 3 Yang Ji-Chun C. . 4 Ogden Tom . . 5 Neuhaus David . . 6 Bloomfield Gareth . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science advances' _Journal_volume 3 _Journal_issue 9 _Journal_ISSN 2375-2548 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1602937 _Page_last e1602937 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MatA protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 12510.442 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSHMASMDPLDKIINDIKKE ANDSGVTLAPLSVPKPKLEE LSEQQKIILAEYIAEVGLQN ITAITLSKKLNITVEKAKNY IKNSNRLGRTNNLKTIGILQ EEVSSMEAKSMTW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 SER 3 -3 HIS 4 -2 MET 5 -1 ALA 6 0 SER 7 1 MET 8 2 ASP 9 3 PRO 10 4 LEU 11 5 ASP 12 6 LYS 13 7 ILE 14 8 ILE 15 9 ASN 16 10 ASP 17 11 ILE 18 12 LYS 19 13 LYS 20 14 GLU 21 15 ALA 22 16 ASN 23 17 ASP 24 18 SER 25 19 GLY 26 20 VAL 27 21 THR 28 22 LEU 29 23 ALA 30 24 PRO 31 25 LEU 32 26 SER 33 27 VAL 34 28 PRO 35 29 LYS 36 30 PRO 37 31 LYS 38 32 LEU 39 33 GLU 40 34 GLU 41 35 LEU 42 36 SER 43 37 GLU 44 38 GLN 45 39 GLN 46 40 LYS 47 41 ILE 48 42 ILE 49 43 LEU 50 44 ALA 51 45 GLU 52 46 TYR 53 47 ILE 54 48 ALA 55 49 GLU 56 50 VAL 57 51 GLY 58 52 LEU 59 53 GLN 60 54 ASN 61 55 ILE 62 56 THR 63 57 ALA 64 58 ILE 65 59 THR 66 60 LEU 67 61 SER 68 62 LYS 69 63 LYS 70 64 LEU 71 65 ASN 72 66 ILE 73 67 THR 74 68 VAL 75 69 GLU 76 70 LYS 77 71 ALA 78 72 LYS 79 73 ASN 80 74 TYR 81 75 ILE 82 76 LYS 83 77 ASN 84 78 SER 85 79 ASN 86 80 ARG 87 81 LEU 88 82 GLY 89 83 ARG 90 84 THR 91 85 ASN 92 86 ASN 93 87 LEU 94 88 LYS 95 89 THR 96 90 ILE 97 91 GLY 98 92 ILE 99 93 LEU 100 94 GLN 101 95 GLU 102 96 GLU 103 97 VAL 104 98 SER 105 99 SER 106 100 MET 107 101 GLU 108 102 ALA 109 103 LYS 110 104 SER 111 105 MET 112 106 THR 113 107 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Slime mold' 44689 Eukaryota . Dictyostelium discoideum 'matA, DDB0188291' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '600 uM [U-15N] MATA, 50 mM [U-2H] TRIS, 100 mM sodium chloride, 1 mM [U-2H] DTT, 50 uM EDTA, 95% H2O/5% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM [U-2H] EDTA 50 uM 'natural abundance' $entity_1 600 uM [U-15N] TRIS 50 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '600 uM [U-13C; U-15N] MATA, 50 mM [U-2H] TRIS, 100 mM sodium chloride, 1 mM [U-2H] DTT, 50 uM EDTA, 95% H2O/5% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM [U-2H] EDTA 50 uM 'natural abundance' $entity_1 600 uM '[U-13C; U-15N]' TRIS 50 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 11 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version '3.1 and 3.2' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name UNIO _Version 2.0.3 loop_ _Vendor _Address _Electronic_address Herrmann . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNHAHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHAHB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_[1H-13C-1H]_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-13C-1H] HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_[13C-13C-1H]_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [13C-13C-1H] HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_[1H-13C-1H]_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-13C-1H] HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_(mix._time_150ms)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY (mix. time 150ms)' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_(mix._time_150ms)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic (mix. time 150ms)' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_(mix._time_150ms)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic (mix. time 150ms)' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.0 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; A small correction of -0.65 ppm was added to all 15N shifts in order to comply with the validation report. N.B. The indirect ratio given below for 15N does not reflect this additional correction. ; 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 TSP C 13 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHAHB' '3D HBHA(CO)NH' '3D [1H-13C-1H] HCCH-TOCSY' '3D [13C-13C-1H] HCCH-TOCSY' '3D [1H-13C-1H] HCCH-COSY' '3D 1H-15N NOESY (mix. time 150ms)' '3D 1H-13C NOESY aliphatic (mix. time 150ms)' '3D 1H-13C NOESY aromatic (mix. time 150ms)' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -5 1 GLY HA2 H 3.857 0.020 1 2 -5 1 GLY HA3 H 3.857 0.020 1 3 -5 1 GLY CA C 43.647 0.100 1 4 -4 2 SER HA H 4.498 0.020 1 5 -4 2 SER HB2 H 3.840 0.020 1 6 -4 2 SER HB3 H 3.840 0.020 1 7 -4 2 SER CA C 58.275 0.100 1 8 -4 2 SER CB C 63.914 0.100 1 9 -3 3 HIS HA H 4.644 0.020 1 10 -3 3 HIS HB2 H 3.121 0.020 1 11 -3 3 HIS HB3 H 3.121 0.020 1 12 -3 3 HIS HD2 H 7.031 0.020 1 13 -3 3 HIS HE1 H 7.869 0.020 1 14 -3 3 HIS CA C 56.481 0.100 1 15 -3 3 HIS CB C 30.567 0.100 1 16 -3 3 HIS CD2 C 119.922 0.100 1 17 -3 3 HIS CE1 C 138.584 0.100 1 18 -2 4 MET H H 8.352 0.020 1 19 -2 4 MET HA H 4.433 0.020 1 20 -2 4 MET HB2 H 1.939 0.020 2 21 -2 4 MET HB3 H 2.053 0.020 2 22 -2 4 MET HG2 H 2.524 0.020 2 23 -2 4 MET HG3 H 2.460 0.020 2 24 -2 4 MET CA C 55.307 0.100 1 25 -2 4 MET CB C 32.831 0.100 1 26 -2 4 MET CG C 31.968 0.100 1 27 -2 4 MET N N 121.642 0.100 1 28 -1 5 ALA H H 8.441 0.020 1 29 -1 5 ALA HA H 4.316 0.020 1 30 -1 5 ALA HB H 1.415 0.020 1 31 -1 5 ALA CA C 52.658 0.100 1 32 -1 5 ALA CB C 19.211 0.100 1 33 -1 5 ALA N N 124.982 0.100 1 34 0 6 SER H H 8.310 0.020 1 35 0 6 SER HA H 4.423 0.020 1 36 0 6 SER HB2 H 3.881 0.020 2 37 0 6 SER HB3 H 3.881 0.020 2 38 0 6 SER CA C 58.208 0.100 1 39 0 6 SER CB C 63.745 0.100 1 40 0 6 SER N N 114.158 0.100 1 41 1 7 MET H H 8.428 0.020 1 42 1 7 MET HA H 4.517 0.020 1 43 1 7 MET HB2 H 2.115 0.020 2 44 1 7 MET HB3 H 1.978 0.020 2 45 1 7 MET HG2 H 2.537 0.020 2 46 1 7 MET HG3 H 2.602 0.020 2 47 1 7 MET CA C 55.117 0.100 1 48 1 7 MET CB C 32.977 0.100 1 49 1 7 MET CG C 31.952 0.100 1 50 1 7 MET N N 121.709 0.100 1 51 2 8 ASP H H 8.491 0.020 1 52 2 8 ASP HA H 4.854 0.020 1 53 2 8 ASP HB2 H 2.547 0.020 2 54 2 8 ASP HB3 H 2.776 0.020 2 55 2 8 ASP CA C 52.395 0.100 1 56 2 8 ASP CB C 41.235 0.100 1 57 2 8 ASP N N 123.452 0.100 1 58 3 9 PRO HA H 4.384 0.020 1 59 3 9 PRO HB2 H 1.970 0.020 2 60 3 9 PRO HB3 H 2.338 0.020 2 61 3 9 PRO HG2 H 2.053 0.020 1 62 3 9 PRO HG3 H 2.053 0.020 1 63 3 9 PRO HD2 H 3.902 0.020 2 64 3 9 PRO HD3 H 3.811 0.020 2 65 3 9 PRO CA C 63.738 0.100 1 66 3 9 PRO CB C 32.191 0.100 1 67 3 9 PRO CG C 27.349 0.100 1 68 3 9 PRO CD C 50.848 0.100 1 69 4 10 LEU H H 8.499 0.020 1 70 4 10 LEU HA H 4.257 0.020 1 71 4 10 LEU HB2 H 1.573 0.020 2 72 4 10 LEU HB3 H 1.714 0.020 2 73 4 10 LEU HG H 1.667 0.020 1 74 4 10 LEU HD1 H 0.875 0.020 2 75 4 10 LEU HD2 H 0.933 0.020 2 76 4 10 LEU CA C 55.692 0.100 1 77 4 10 LEU CB C 41.613 0.100 1 78 4 10 LEU CG C 27.026 0.100 1 79 4 10 LEU CD1 C 23.172 0.100 2 80 4 10 LEU CD2 C 24.937 0.100 2 81 4 10 LEU N N 119.820 0.100 1 82 5 11 ASP H H 8.086 0.020 1 83 5 11 ASP HA H 4.534 0.020 1 84 5 11 ASP HB2 H 2.686 0.020 1 85 5 11 ASP HB3 H 2.686 0.020 1 86 5 11 ASP CA C 54.829 0.100 1 87 5 11 ASP CB C 40.937 0.100 1 88 5 11 ASP N N 119.219 0.100 1 89 6 12 LYS H H 7.997 0.020 1 90 6 12 LYS HA H 4.257 0.020 1 91 6 12 LYS HB2 H 1.840 0.020 2 92 6 12 LYS HB3 H 1.760 0.020 2 93 6 12 LYS HG2 H 1.461 0.020 2 94 6 12 LYS HG3 H 1.393 0.020 2 95 6 12 LYS HD2 H 1.688 0.020 1 96 6 12 LYS HD3 H 1.688 0.020 1 97 6 12 LYS HE2 H 2.990 0.020 1 98 6 12 LYS HE3 H 2.990 0.020 1 99 6 12 LYS CA C 56.691 0.100 1 100 6 12 LYS CB C 32.752 0.100 1 101 6 12 LYS CG C 24.746 0.100 1 102 6 12 LYS CD C 29.099 0.100 1 103 6 12 LYS CE C 42.139 0.100 1 104 6 12 LYS N N 120.150 0.100 1 105 7 13 ILE H H 8.088 0.020 1 106 7 13 ILE HA H 4.086 0.020 1 107 7 13 ILE HB H 1.891 0.020 1 108 7 13 ILE HG12 H 1.492 0.020 2 109 7 13 ILE HG13 H 1.195 0.020 2 110 7 13 ILE HG2 H 0.899 0.020 1 111 7 13 ILE HD1 H 0.874 0.020 1 112 7 13 ILE CA C 61.646 0.100 1 113 7 13 ILE CB C 38.250 0.100 1 114 7 13 ILE CG1 C 27.421 0.100 1 115 7 13 ILE CG2 C 17.479 0.100 1 116 7 13 ILE CD1 C 12.711 0.100 1 117 7 13 ILE N N 121.384 0.100 1 118 8 14 ILE H H 8.257 0.020 1 119 8 14 ILE HA H 4.115 0.020 1 120 8 14 ILE HB H 1.882 0.020 1 121 8 14 ILE HG12 H 1.215 0.020 2 122 8 14 ILE HG13 H 1.513 0.020 2 123 8 14 ILE HG2 H 0.896 0.020 1 124 8 14 ILE HD1 H 0.851 0.020 1 125 8 14 ILE CA C 61.323 0.100 1 126 8 14 ILE CB C 38.445 0.100 1 127 8 14 ILE CG1 C 27.422 0.100 1 128 8 14 ILE CG2 C 17.468 0.100 1 129 8 14 ILE CD1 C 12.714 0.100 1 130 8 14 ILE N N 124.035 0.100 1 131 9 15 ASN H H 8.480 0.020 1 132 9 15 ASN HA H 4.694 0.020 1 133 9 15 ASN HB2 H 2.809 0.020 2 134 9 15 ASN HB3 H 2.734 0.020 2 135 9 15 ASN HD21 H 7.675 0.020 2 136 9 15 ASN HD22 H 6.949 0.020 2 137 9 15 ASN CA C 53.479 0.100 1 138 9 15 ASN CB C 39.083 0.100 1 139 9 15 ASN N N 122.048 0.100 1 140 9 15 ASN ND2 N 112.527 0.100 1 141 10 16 ASP H H 8.370 0.020 1 142 10 16 ASP HA H 4.598 0.020 1 143 10 16 ASP HB2 H 2.685 0.020 2 144 10 16 ASP HB3 H 2.634 0.020 2 145 10 16 ASP CA C 54.490 0.100 1 146 10 16 ASP CB C 40.961 0.100 1 147 10 16 ASP N N 120.791 0.100 1 148 11 17 ILE H H 8.083 0.020 1 149 11 17 ILE HA H 4.097 0.020 1 150 11 17 ILE HB H 1.897 0.020 1 151 11 17 ILE HG12 H 1.212 0.020 2 152 11 17 ILE HG13 H 1.527 0.020 2 153 11 17 ILE HG2 H 0.896 0.020 1 154 11 17 ILE HD1 H 0.861 0.020 1 155 11 17 ILE CA C 61.630 0.100 1 156 11 17 ILE CB C 38.443 0.100 1 157 11 17 ILE CG1 C 27.611 0.100 1 158 11 17 ILE CG2 C 17.468 0.100 1 159 11 17 ILE CD1 C 12.716 0.100 1 160 11 17 ILE N N 120.879 0.100 1 161 12 18 LYS H H 8.401 0.020 1 162 12 18 LYS HA H 4.283 0.020 1 163 12 18 LYS HB2 H 1.854 0.020 2 164 12 18 LYS HB3 H 1.803 0.020 2 165 12 18 LYS HG2 H 1.408 0.020 1 166 12 18 LYS HG3 H 1.408 0.020 1 167 12 18 LYS HD2 H 1.666 0.020 1 168 12 18 LYS HD3 H 1.666 0.020 1 169 12 18 LYS HE2 H 2.982 0.020 1 170 12 18 LYS HE3 H 2.982 0.020 1 171 12 18 LYS CA C 56.503 0.100 1 172 12 18 LYS CB C 32.676 0.100 1 173 12 18 LYS CG C 24.761 0.100 1 174 12 18 LYS CD C 29.087 0.100 1 175 12 18 LYS CE C 42.130 0.100 1 176 12 18 LYS N N 124.660 0.100 1 177 13 19 LYS H H 8.345 0.020 1 178 13 19 LYS HA H 4.288 0.020 1 179 13 19 LYS HB2 H 1.828 0.020 1 180 13 19 LYS HB3 H 1.828 0.020 1 181 13 19 LYS HG2 H 1.447 0.020 1 182 13 19 LYS HG3 H 1.447 0.020 1 183 13 19 LYS HD2 H 1.700 0.020 1 184 13 19 LYS HD3 H 1.700 0.020 1 185 13 19 LYS HE2 H 3.012 0.020 1 186 13 19 LYS HE3 H 3.012 0.020 1 187 13 19 LYS CA C 56.470 0.100 1 188 13 19 LYS CB C 33.010 0.100 1 189 13 19 LYS CG C 24.825 0.100 1 190 13 19 LYS CD C 29.032 0.100 1 191 13 19 LYS CE C 42.136 0.100 1 192 13 19 LYS N N 122.578 0.100 1 193 14 20 GLU H H 8.499 0.020 1 194 14 20 GLU HA H 4.267 0.020 1 195 14 20 GLU HB2 H 1.953 0.020 2 196 14 20 GLU HB3 H 2.067 0.020 2 197 14 20 GLU HG2 H 2.248 0.020 1 198 14 20 GLU HG3 H 2.248 0.020 1 199 14 20 GLU CA C 56.457 0.100 1 200 14 20 GLU CB C 30.250 0.100 1 201 14 20 GLU CG C 36.293 0.100 1 202 14 20 GLU N N 121.640 0.100 1 203 15 21 ALA H H 8.426 0.020 1 204 15 21 ALA HA H 4.306 0.020 1 205 15 21 ALA HB H 1.403 0.020 1 206 15 21 ALA CA C 52.654 0.100 1 207 15 21 ALA CB C 19.243 0.100 1 208 15 21 ALA N N 124.350 0.100 1 209 16 22 ASN H H 8.478 0.020 1 210 16 22 ASN HA H 4.709 0.020 1 211 16 22 ASN HB2 H 2.850 0.020 2 212 16 22 ASN HB3 H 2.796 0.020 2 213 16 22 ASN HD21 H 7.696 0.020 2 214 16 22 ASN HD22 H 6.998 0.020 2 215 16 22 ASN CA C 53.272 0.100 1 216 16 22 ASN CB C 38.920 0.100 1 217 16 22 ASN N N 117.350 0.100 1 218 16 22 ASN ND2 N 112.609 0.100 1 219 17 23 ASP H H 8.382 0.020 1 220 17 23 ASP HA H 4.659 0.020 1 221 17 23 ASP HB2 H 2.716 0.020 1 222 17 23 ASP HB3 H 2.716 0.020 1 223 17 23 ASP CA C 54.382 0.100 1 224 17 23 ASP CB C 41.160 0.100 1 225 17 23 ASP N N 120.450 0.100 1 226 18 24 SER H H 8.403 0.020 1 227 18 24 SER HA H 4.416 0.020 1 228 18 24 SER HB2 H 3.946 0.020 1 229 18 24 SER HB3 H 3.946 0.020 1 230 18 24 SER CA C 59.020 0.100 1 231 18 24 SER CB C 63.743 0.100 1 232 18 24 SER N N 115.921 0.100 1 233 19 25 GLY H H 8.528 0.020 1 234 19 25 GLY HA2 H 3.979 0.020 1 235 19 25 GLY HA3 H 3.979 0.020 1 236 19 25 GLY CA C 45.447 0.100 1 237 19 25 GLY N N 110.247 0.100 1 238 20 26 VAL H H 7.956 0.020 1 239 20 26 VAL HA H 4.185 0.020 1 240 20 26 VAL HB H 2.084 0.020 1 241 20 26 VAL HG1 H 0.917 0.020 2 242 20 26 VAL HG2 H 0.929 0.020 2 243 20 26 VAL CA C 62.285 0.100 1 244 20 26 VAL CB C 32.775 0.100 1 245 20 26 VAL CG1 C 21.052 0.100 2 246 20 26 VAL CG2 C 20.508 0.100 2 247 20 26 VAL N N 118.894 0.100 1 248 21 27 THR H H 8.387 0.020 1 249 21 27 THR HA H 4.326 0.020 1 250 21 27 THR HB H 4.134 0.020 1 251 21 27 THR HG2 H 1.199 0.020 1 252 21 27 THR CA C 61.956 0.100 1 253 21 27 THR CB C 69.715 0.100 1 254 21 27 THR CG2 C 21.595 0.100 1 255 21 27 THR N N 119.011 0.100 1 256 22 28 LEU H H 8.410 0.020 1 257 22 28 LEU HA H 4.368 0.020 1 258 22 28 LEU HB2 H 1.560 0.020 2 259 22 28 LEU HB3 H 1.623 0.020 2 260 22 28 LEU HG H 1.626 0.020 1 261 22 28 LEU HD1 H 0.863 0.020 2 262 22 28 LEU HD2 H 0.929 0.020 2 263 22 28 LEU CA C 54.733 0.100 1 264 22 28 LEU CB C 42.396 0.100 1 265 22 28 LEU CG C 26.955 0.100 1 266 22 28 LEU CD1 C 23.274 0.100 2 267 22 28 LEU CD2 C 24.951 0.100 2 268 22 28 LEU N N 125.397 0.100 1 269 23 29 ALA H H 8.355 0.020 1 270 23 29 ALA HA H 4.589 0.020 1 271 23 29 ALA HB H 1.354 0.020 1 272 23 29 ALA CA C 50.397 0.100 1 273 23 29 ALA CB C 18.046 0.100 1 274 23 29 ALA N N 126.153 0.100 1 275 24 30 PRO HA H 4.422 0.020 1 276 24 30 PRO HB2 H 1.912 0.020 2 277 24 30 PRO HB3 H 2.303 0.020 2 278 24 30 PRO HG2 H 2.005 0.020 1 279 24 30 PRO HG3 H 2.005 0.020 1 280 24 30 PRO HD2 H 3.836 0.020 2 281 24 30 PRO HD3 H 3.619 0.020 2 282 24 30 PRO CA C 62.927 0.100 1 283 24 30 PRO CB C 32.083 0.100 1 284 24 30 PRO CG C 27.399 0.100 1 285 24 30 PRO CD C 50.623 0.100 1 286 25 31 LEU H H 8.432 0.020 1 287 25 31 LEU HA H 4.327 0.020 1 288 25 31 LEU HB2 H 1.585 0.020 2 289 25 31 LEU HB3 H 1.666 0.020 2 290 25 31 LEU HG H 1.618 0.020 1 291 25 31 LEU HD1 H 0.950 0.020 2 292 25 31 LEU HD2 H 0.889 0.020 2 293 25 31 LEU CA C 55.228 0.100 1 294 25 31 LEU CB C 42.243 0.100 1 295 25 31 LEU CG C 26.948 0.100 1 296 25 31 LEU CD1 C 24.882 0.100 2 297 25 31 LEU CD2 C 23.461 0.100 2 298 25 31 LEU N N 121.502 0.100 1 299 26 32 SER H H 8.332 0.020 1 300 26 32 SER HA H 4.473 0.020 1 301 26 32 SER HB2 H 3.834 0.020 1 302 26 32 SER HB3 H 3.834 0.020 1 303 26 32 SER CA C 58.021 0.100 1 304 26 32 SER CB C 63.770 0.100 1 305 26 32 SER N N 116.382 0.100 1 306 27 33 VAL H H 8.189 0.020 1 307 27 33 VAL HA H 4.450 0.020 1 308 27 33 VAL HB H 2.079 0.020 1 309 27 33 VAL HG1 H 0.935 0.020 2 310 27 33 VAL HG2 H 0.986 0.020 2 311 27 33 VAL CA C 59.786 0.100 1 312 27 33 VAL CB C 32.769 0.100 1 313 27 33 VAL CG1 C 20.207 0.100 2 314 27 33 VAL CG2 C 20.980 0.100 2 315 27 33 VAL N N 122.950 0.100 1 316 28 34 PRO HA H 4.396 0.020 1 317 28 34 PRO HB2 H 2.290 0.020 2 318 28 34 PRO HB3 H 1.841 0.020 2 319 28 34 PRO HG2 H 2.015 0.020 1 320 28 34 PRO HG3 H 2.015 0.020 1 321 28 34 PRO HD2 H 3.784 0.020 2 322 28 34 PRO HD3 H 3.644 0.020 2 323 28 34 PRO CA C 62.989 0.100 1 324 28 34 PRO CB C 32.149 0.100 1 325 28 34 PRO CG C 27.399 0.100 1 326 28 34 PRO CD C 50.461 0.100 1 327 29 35 LYS H H 8.470 0.020 1 328 29 35 LYS HA H 4.565 0.020 1 329 29 35 LYS HB2 H 1.824 0.020 2 330 29 35 LYS HB3 H 1.716 0.020 2 331 29 35 LYS HG2 H 1.513 0.020 1 332 29 35 LYS HG3 H 1.513 0.020 1 333 29 35 LYS HD2 H 1.683 0.020 1 334 29 35 LYS HD3 H 1.683 0.020 1 335 29 35 LYS HE2 H 3.027 0.020 1 336 29 35 LYS HE3 H 3.027 0.020 1 337 29 35 LYS CA C 54.181 0.100 1 338 29 35 LYS CB C 32.329 0.100 1 339 29 35 LYS CG C 24.696 0.100 1 340 29 35 LYS CD C 29.091 0.100 1 341 29 35 LYS CE C 42.183 0.100 1 342 29 35 LYS N N 122.451 0.100 1 343 30 36 PRO HA H 4.392 0.020 1 344 30 36 PRO HB2 H 1.849 0.020 2 345 30 36 PRO HB3 H 2.275 0.020 2 346 30 36 PRO HG2 H 2.030 0.020 2 347 30 36 PRO HG3 H 1.983 0.020 2 348 30 36 PRO HD2 H 3.677 0.020 2 349 30 36 PRO HD3 H 3.870 0.020 2 350 30 36 PRO CA C 62.991 0.100 1 351 30 36 PRO CB C 32.170 0.100 1 352 30 36 PRO CG C 27.399 0.100 1 353 30 36 PRO CD C 51.039 0.100 1 354 31 37 LYS H H 8.492 0.020 1 355 31 37 LYS HA H 4.281 0.020 1 356 31 37 LYS HB2 H 1.800 0.020 2 357 31 37 LYS HB3 H 1.745 0.020 2 358 31 37 LYS HG2 H 1.471 0.020 1 359 31 37 LYS HG3 H 1.471 0.020 1 360 31 37 LYS HD2 H 1.671 0.020 1 361 31 37 LYS HD3 H 1.671 0.020 1 362 31 37 LYS HE2 H 2.999 0.020 1 363 31 37 LYS HE3 H 2.999 0.020 1 364 31 37 LYS CA C 56.155 0.100 1 365 31 37 LYS CB C 33.076 0.100 1 366 31 37 LYS CG C 24.750 0.100 1 367 31 37 LYS CD C 29.081 0.100 1 368 31 37 LYS CE C 42.163 0.100 1 369 31 37 LYS N N 121.693 0.100 1 370 32 38 LEU H H 8.390 0.020 1 371 32 38 LEU HA H 4.309 0.020 1 372 32 38 LEU HB2 H 1.558 0.020 1 373 32 38 LEU HB3 H 1.558 0.020 1 374 32 38 LEU HG H 1.569 0.020 1 375 32 38 LEU HD1 H 0.807 0.020 2 376 32 38 LEU HD2 H 0.749 0.020 2 377 32 38 LEU CA C 54.949 0.100 1 378 32 38 LEU CB C 42.390 0.100 1 379 32 38 LEU CG C 26.882 0.100 1 380 32 38 LEU CD1 C 24.732 0.100 2 381 32 38 LEU CD2 C 23.928 0.100 2 382 32 38 LEU N N 123.880 0.100 1 383 33 39 GLU H H 8.632 0.020 1 384 33 39 GLU HA H 4.293 0.020 1 385 33 39 GLU HB2 H 2.069 0.020 2 386 33 39 GLU HB3 H 1.967 0.020 2 387 33 39 GLU HG2 H 2.309 0.020 1 388 33 39 GLU HG3 H 2.309 0.020 1 389 33 39 GLU CA C 56.525 0.100 1 390 33 39 GLU CB C 30.193 0.100 1 391 33 39 GLU CG C 36.285 0.100 1 392 33 39 GLU N N 122.476 0.100 1 393 34 40 GLU H H 8.537 0.020 1 394 34 40 GLU HA H 4.365 0.020 1 395 34 40 GLU HB2 H 1.960 0.020 2 396 34 40 GLU HB3 H 2.075 0.020 2 397 34 40 GLU HG2 H 2.313 0.020 1 398 34 40 GLU HG3 H 2.313 0.020 1 399 34 40 GLU CA C 56.489 0.100 1 400 34 40 GLU CB C 30.909 0.100 1 401 34 40 GLU CG C 36.273 0.100 1 402 34 40 GLU N N 122.353 0.100 1 403 35 41 LEU H H 8.359 0.020 1 404 35 41 LEU HA H 4.485 0.020 1 405 35 41 LEU HB2 H 1.603 0.020 2 406 35 41 LEU HB3 H 1.407 0.020 2 407 35 41 LEU HG H 1.543 0.020 1 408 35 41 LEU HD1 H 0.460 0.020 2 409 35 41 LEU HD2 H 0.458 0.020 2 410 35 41 LEU CA C 54.136 0.100 1 411 35 41 LEU CB C 43.089 0.100 1 412 35 41 LEU CG C 26.874 0.100 1 413 35 41 LEU CD1 C 26.081 0.100 2 414 35 41 LEU CD2 C 22.241 0.100 2 415 35 41 LEU N N 121.990 0.100 1 416 36 42 SER H H 9.268 0.020 1 417 36 42 SER HA H 4.524 0.020 1 418 36 42 SER HB2 H 4.043 0.020 2 419 36 42 SER HB3 H 4.460 0.020 2 420 36 42 SER CA C 56.965 0.100 1 421 36 42 SER CB C 65.449 0.100 1 422 36 42 SER N N 117.652 0.100 1 423 37 43 GLU H H 9.116 0.020 1 424 37 43 GLU HA H 3.967 0.020 1 425 37 43 GLU HB2 H 2.090 0.020 1 426 37 43 GLU HB3 H 2.090 0.020 1 427 37 43 GLU HG2 H 2.433 0.020 2 428 37 43 GLU HG3 H 2.365 0.020 2 429 37 43 GLU CA C 60.088 0.100 1 430 37 43 GLU CB C 29.042 0.100 1 431 37 43 GLU CG C 36.089 0.100 1 432 37 43 GLU N N 120.112 0.100 1 433 38 44 GLN H H 8.499 0.020 1 434 38 44 GLN HA H 4.070 0.020 1 435 38 44 GLN HB2 H 2.108 0.020 2 436 38 44 GLN HB3 H 1.995 0.020 2 437 38 44 GLN HG2 H 2.441 0.020 2 438 38 44 GLN HG3 H 2.477 0.020 2 439 38 44 GLN HE21 H 7.018 0.020 2 440 38 44 GLN HE22 H 7.522 0.020 2 441 38 44 GLN CA C 59.262 0.100 1 442 38 44 GLN CB C 28.239 0.100 1 443 38 44 GLN CG C 34.067 0.100 1 444 38 44 GLN N N 116.427 0.100 1 445 38 44 GLN NE2 N 112.004 0.100 1 446 39 45 GLN H H 7.939 0.020 1 447 39 45 GLN HA H 3.872 0.020 1 448 39 45 GLN HB2 H 1.761 0.020 2 449 39 45 GLN HB3 H 2.592 0.020 2 450 39 45 GLN HG2 H 2.616 0.020 2 451 39 45 GLN HG3 H 2.325 0.020 2 452 39 45 GLN HE21 H 7.791 0.020 2 453 39 45 GLN HE22 H 6.781 0.020 2 454 39 45 GLN CA C 59.049 0.100 1 455 39 45 GLN CB C 29.913 0.100 1 456 39 45 GLN CG C 35.296 0.100 1 457 39 45 GLN N N 117.964 0.100 1 458 39 45 GLN NE2 N 111.744 0.100 1 459 40 46 LYS H H 8.541 0.020 1 460 40 46 LYS HA H 3.783 0.020 1 461 40 46 LYS HB2 H 1.985 0.020 2 462 40 46 LYS HB3 H 1.852 0.020 2 463 40 46 LYS HG2 H 1.271 0.020 1 464 40 46 LYS HG3 H 1.271 0.020 1 465 40 46 LYS HD2 H 1.714 0.020 2 466 40 46 LYS HD3 H 1.593 0.020 2 467 40 46 LYS HE2 H 2.924 0.020 1 468 40 46 LYS HE3 H 2.924 0.020 1 469 40 46 LYS CA C 60.881 0.100 1 470 40 46 LYS CB C 32.537 0.100 1 471 40 46 LYS CG C 27.177 0.100 1 472 40 46 LYS CD C 29.953 0.100 1 473 40 46 LYS CE C 41.929 0.100 1 474 40 46 LYS N N 118.071 0.100 1 475 41 47 ILE H H 7.635 0.020 1 476 41 47 ILE HA H 3.784 0.020 1 477 41 47 ILE HB H 1.991 0.020 1 478 41 47 ILE HG12 H 1.760 0.020 2 479 41 47 ILE HG13 H 1.162 0.020 2 480 41 47 ILE HG2 H 0.926 0.020 1 481 41 47 ILE HD1 H 0.887 0.020 1 482 41 47 ILE CA C 65.016 0.100 1 483 41 47 ILE CB C 38.166 0.100 1 484 41 47 ILE CG1 C 29.134 0.100 1 485 41 47 ILE CG2 C 16.979 0.100 1 486 41 47 ILE CD1 C 13.162 0.100 1 487 41 47 ILE N N 121.150 0.100 1 488 42 48 ILE H H 7.673 0.020 1 489 42 48 ILE HA H 3.757 0.020 1 490 42 48 ILE HB H 1.802 0.020 1 491 42 48 ILE HG12 H 1.759 0.020 2 492 42 48 ILE HG13 H 1.146 0.020 2 493 42 48 ILE HG2 H 0.844 0.020 1 494 42 48 ILE HD1 H 0.869 0.020 1 495 42 48 ILE CA C 64.674 0.100 1 496 42 48 ILE CB C 37.931 0.100 1 497 42 48 ILE CG1 C 28.844 0.100 1 498 42 48 ILE CG2 C 18.348 0.100 1 499 42 48 ILE CD1 C 13.328 0.100 1 500 42 48 ILE N N 120.669 0.100 1 501 43 49 LEU H H 8.567 0.020 1 502 43 49 LEU HA H 4.050 0.020 1 503 43 49 LEU HB2 H 1.442 0.020 2 504 43 49 LEU HB3 H 2.045 0.020 2 505 43 49 LEU HG H 0.798 0.020 1 506 43 49 LEU HD1 H 0.926 0.020 2 507 43 49 LEU HD2 H 1.633 0.020 2 508 43 49 LEU CA C 58.443 0.100 1 509 43 49 LEU CB C 42.136 0.100 1 510 43 49 LEU CG C 26.319 0.100 1 511 43 49 LEU CD1 C 23.531 0.100 2 512 43 49 LEU CD2 C 26.811 0.100 2 513 43 49 LEU N N 120.349 0.100 1 514 44 50 ALA H H 8.060 0.020 1 515 44 50 ALA HA H 4.057 0.020 1 516 44 50 ALA HB H 1.557 0.020 1 517 44 50 ALA CA C 55.436 0.100 1 518 44 50 ALA CB C 17.877 0.100 1 519 44 50 ALA N N 119.557 0.100 1 520 45 51 GLU H H 8.320 0.020 1 521 45 51 GLU HA H 4.070 0.020 1 522 45 51 GLU HB2 H 2.234 0.020 2 523 45 51 GLU HB3 H 2.112 0.020 2 524 45 51 GLU HG2 H 2.232 0.020 2 525 45 51 GLU HG3 H 2.559 0.020 2 526 45 51 GLU CA C 59.348 0.100 1 527 45 51 GLU CB C 29.553 0.100 1 528 45 51 GLU CG C 36.730 0.100 1 529 45 51 GLU N N 118.997 0.100 1 530 46 52 TYR H H 8.388 0.020 1 531 46 52 TYR HA H 4.930 0.020 1 532 46 52 TYR HB2 H 3.293 0.020 1 533 46 52 TYR HB3 H 3.293 0.020 1 534 46 52 TYR HD1 H 7.109 0.020 1 535 46 52 TYR HD2 H 7.109 0.020 1 536 46 52 TYR HE1 H 6.734 0.020 1 537 46 52 TYR HE2 H 6.734 0.020 1 538 46 52 TYR CA C 57.987 0.100 1 539 46 52 TYR CB C 38.204 0.100 1 540 46 52 TYR CD1 C 132.233 0.100 3 541 46 52 TYR CD2 C 132.233 0.100 3 542 46 52 TYR CE1 C 118.158 0.100 3 543 46 52 TYR CE2 C 118.158 0.100 3 544 46 52 TYR N N 122.222 0.100 1 545 47 53 ILE H H 8.599 0.020 1 546 47 53 ILE HA H 3.020 0.020 1 547 47 53 ILE HB H 1.772 0.020 1 548 47 53 ILE HG12 H 0.712 0.020 2 549 47 53 ILE HG13 H 1.795 0.020 2 550 47 53 ILE HG2 H 0.828 0.020 1 551 47 53 ILE HD1 H 0.862 0.020 1 552 47 53 ILE CA C 66.035 0.100 1 553 47 53 ILE CB C 38.206 0.100 1 554 47 53 ILE CG1 C 31.123 0.100 1 555 47 53 ILE CG2 C 17.340 0.100 1 556 47 53 ILE CD1 C 14.241 0.100 1 557 47 53 ILE N N 118.454 0.100 1 558 48 54 ALA H H 7.962 0.020 1 559 48 54 ALA HA H 4.084 0.020 1 560 48 54 ALA HB H 1.510 0.020 1 561 48 54 ALA CA C 54.682 0.100 1 562 48 54 ALA CB C 17.955 0.100 1 563 48 54 ALA N N 120.293 0.100 1 564 49 55 GLU H H 7.900 0.020 1 565 49 55 GLU HA H 4.132 0.020 1 566 49 55 GLU HB2 H 2.381 0.020 1 567 49 55 GLU HB3 H 2.381 0.020 1 568 49 55 GLU HG2 H 2.184 0.020 2 569 49 55 GLU HG3 H 2.474 0.020 2 570 49 55 GLU CA C 59.301 0.100 1 571 49 55 GLU CB C 30.598 0.100 1 572 49 55 GLU CG C 36.062 0.100 1 573 49 55 GLU N N 117.599 0.100 1 574 50 56 VAL H H 7.802 0.020 1 575 50 56 VAL HA H 4.605 0.020 1 576 50 56 VAL HB H 2.244 0.020 1 577 50 56 VAL HG1 H 0.644 0.020 2 578 50 56 VAL HG2 H 1.023 0.020 2 579 50 56 VAL CA C 61.606 0.100 1 580 50 56 VAL CB C 33.815 0.100 1 581 50 56 VAL CG1 C 18.808 0.100 2 582 50 56 VAL CG2 C 21.681 0.100 2 583 50 56 VAL N N 107.078 0.100 1 584 51 57 GLY H H 8.272 0.020 1 585 51 57 GLY HA2 H 3.749 0.020 1 586 51 57 GLY HA3 H 4.505 0.020 2 587 51 57 GLY CA C 44.332 0.100 1 588 51 57 GLY N N 112.702 0.100 1 589 52 58 LEU H H 8.780 0.020 1 590 52 58 LEU HA H 3.818 0.020 1 591 52 58 LEU HB2 H 1.575 0.020 2 592 52 58 LEU HB3 H 1.683 0.020 2 593 52 58 LEU HD1 H 0.894 0.020 2 594 52 58 LEU HD2 H 0.918 0.020 2 595 52 58 LEU CA C 58.533 0.100 1 596 52 58 LEU CB C 42.340 0.100 1 597 52 58 LEU CD1 C 25.408 0.100 2 598 52 58 LEU CD2 C 23.531 0.100 2 599 52 58 LEU N N 124.280 0.100 1 600 53 59 GLN H H 8.942 0.020 1 601 53 59 GLN HA H 4.145 0.020 1 602 53 59 GLN HB2 H 2.010 0.020 2 603 53 59 GLN HB3 H 2.071 0.020 2 604 53 59 GLN HG2 H 2.435 0.020 2 605 53 59 GLN HG3 H 2.345 0.020 2 606 53 59 GLN HE21 H 7.651 0.020 2 607 53 59 GLN HE22 H 7.004 0.020 2 608 53 59 GLN CA C 57.309 0.100 1 609 53 59 GLN CB C 27.912 0.100 1 610 53 59 GLN CG C 33.544 0.100 1 611 53 59 GLN N N 112.850 0.100 1 612 53 59 GLN NE2 N 111.866 0.100 1 613 54 60 ASN H H 7.770 0.020 1 614 54 60 ASN HA H 4.941 0.020 1 615 54 60 ASN HB2 H 2.855 0.020 2 616 54 60 ASN HB3 H 2.553 0.020 2 617 54 60 ASN HD21 H 8.101 0.020 2 618 54 60 ASN HD22 H 7.099 0.020 2 619 54 60 ASN CA C 52.747 0.100 1 620 54 60 ASN CB C 39.880 0.100 1 621 54 60 ASN N N 113.950 0.100 1 622 54 60 ASN ND2 N 115.009 0.100 1 623 55 61 ILE H H 6.944 0.020 1 624 55 61 ILE HA H 4.109 0.020 1 625 55 61 ILE HB H 1.724 0.020 1 626 55 61 ILE HG12 H 1.422 0.020 2 627 55 61 ILE HG13 H 1.326 0.020 2 628 55 61 ILE HG2 H 0.348 0.020 1 629 55 61 ILE HD1 H 0.653 0.020 1 630 55 61 ILE CA C 62.231 0.100 1 631 55 61 ILE CB C 39.056 0.100 1 632 55 61 ILE CG1 C 24.640 0.100 1 633 55 61 ILE CG2 C 17.527 0.100 1 634 55 61 ILE CD1 C 14.359 0.100 1 635 55 61 ILE N N 116.754 0.100 1 636 56 62 THR H H 8.111 0.020 1 637 56 62 THR HA H 4.896 0.020 1 638 56 62 THR HB H 4.568 0.020 1 639 56 62 THR HG2 H 1.269 0.020 1 640 56 62 THR CA C 58.718 0.100 1 641 56 62 THR CB C 72.028 0.100 1 642 56 62 THR CG2 C 21.645 0.100 1 643 56 62 THR N N 111.670 0.100 1 644 57 63 ALA H H 9.156 0.020 1 645 57 63 ALA HA H 3.919 0.020 1 646 57 63 ALA HB H 1.496 0.020 1 647 57 63 ALA CA C 55.547 0.100 1 648 57 63 ALA CB C 18.514 0.100 1 649 57 63 ALA N N 124.334 0.100 1 650 58 64 ILE H H 8.486 0.020 1 651 58 64 ILE HA H 3.852 0.020 1 652 58 64 ILE HB H 1.871 0.020 1 653 58 64 ILE HG12 H 1.573 0.020 2 654 58 64 ILE HG13 H 1.299 0.020 2 655 58 64 ILE HG2 H 0.954 0.020 1 656 58 64 ILE HD1 H 0.948 0.020 1 657 58 64 ILE CA C 64.404 0.100 1 658 58 64 ILE CB C 37.661 0.100 1 659 58 64 ILE CG1 C 29.315 0.100 1 660 58 64 ILE CG2 C 17.464 0.100 1 661 58 64 ILE CD1 C 13.117 0.100 1 662 58 64 ILE N N 116.394 0.100 1 663 59 65 THR H H 7.622 0.020 1 664 59 65 THR HA H 3.960 0.020 1 665 59 65 THR HB H 4.435 0.020 1 666 59 65 THR HG2 H 0.968 0.020 1 667 59 65 THR CA C 66.537 0.100 1 668 59 65 THR CB C 67.869 0.100 1 669 59 65 THR CG2 C 23.335 0.100 1 670 59 65 THR N N 118.354 0.100 1 671 60 66 LEU H H 8.779 0.020 1 672 60 66 LEU HA H 3.836 0.020 1 673 60 66 LEU HB2 H 1.808 0.020 2 674 60 66 LEU HB3 H 1.907 0.020 2 675 60 66 LEU HG H 1.578 0.020 1 676 60 66 LEU HD1 H 0.955 0.020 2 677 60 66 LEU HD2 H 1.012 0.020 2 678 60 66 LEU CA C 58.540 0.100 1 679 60 66 LEU CB C 42.487 0.100 1 680 60 66 LEU CG C 26.835 0.100 1 681 60 66 LEU CD1 C 26.010 0.100 2 682 60 66 LEU CD2 C 25.380 0.100 2 683 60 66 LEU N N 121.989 0.100 1 684 61 67 SER H H 8.395 0.020 1 685 61 67 SER HA H 3.967 0.020 1 686 61 67 SER HB2 H 3.965 0.020 2 687 61 67 SER HB3 H 4.056 0.020 2 688 61 67 SER CA C 61.184 0.100 1 689 61 67 SER CB C 62.128 0.100 1 690 61 67 SER N N 112.709 0.100 1 691 62 68 LYS H H 7.226 0.020 1 692 62 68 LYS HA H 4.195 0.020 1 693 62 68 LYS HB2 H 1.949 0.020 1 694 62 68 LYS HB3 H 1.949 0.020 1 695 62 68 LYS HG2 H 1.610 0.020 1 696 62 68 LYS HG3 H 1.610 0.020 1 697 62 68 LYS HD2 H 1.676 0.020 1 698 62 68 LYS HD3 H 1.676 0.020 1 699 62 68 LYS HE2 H 2.939 0.020 1 700 62 68 LYS HE3 H 2.939 0.020 1 701 62 68 LYS CA C 58.512 0.100 1 702 62 68 LYS CB C 32.474 0.100 1 703 62 68 LYS CG C 25.051 0.100 1 704 62 68 LYS CD C 29.070 0.100 1 705 62 68 LYS CE C 42.167 0.100 1 706 62 68 LYS N N 120.318 0.100 1 707 63 69 LYS H H 8.222 0.020 1 708 63 69 LYS HA H 3.991 0.020 1 709 63 69 LYS HB2 H 1.483 0.020 2 710 63 69 LYS HB3 H 1.589 0.020 2 711 63 69 LYS HG2 H 1.197 0.020 2 712 63 69 LYS HG3 H 1.069 0.020 2 713 63 69 LYS HD2 H 1.176 0.020 2 714 63 69 LYS HD3 H 0.807 0.020 2 715 63 69 LYS HE2 H 2.359 0.020 1 716 63 69 LYS HE3 H 2.359 0.020 1 717 63 69 LYS CA C 58.735 0.100 1 718 63 69 LYS CB C 32.872 0.100 1 719 63 69 LYS CG C 25.512 0.100 1 720 63 69 LYS CD C 28.795 0.100 1 721 63 69 LYS CE C 41.615 0.100 1 722 63 69 LYS N N 117.478 0.100 1 723 64 70 LEU H H 8.121 0.020 1 724 64 70 LEU HA H 4.360 0.020 1 725 64 70 LEU HB2 H 1.529 0.020 2 726 64 70 LEU HB3 H 1.645 0.020 2 727 64 70 LEU HG H 1.698 0.020 1 728 64 70 LEU HD1 H 0.718 0.020 2 729 64 70 LEU HD2 H 0.785 0.020 2 730 64 70 LEU CA C 54.680 0.100 1 731 64 70 LEU CB C 42.776 0.100 1 732 64 70 LEU CG C 27.890 0.100 1 733 64 70 LEU CD1 C 25.640 0.100 2 734 64 70 LEU CD2 C 23.986 0.100 2 735 64 70 LEU N N 112.811 0.100 1 736 65 71 ASN H H 7.821 0.020 1 737 65 71 ASN HA H 4.461 0.020 1 738 65 71 ASN HB2 H 2.696 0.020 2 739 65 71 ASN HB3 H 3.257 0.020 2 740 65 71 ASN HD21 H 7.572 0.020 2 741 65 71 ASN HD22 H 6.846 0.020 2 742 65 71 ASN CA C 54.488 0.100 1 743 65 71 ASN CB C 36.876 0.100 1 744 65 71 ASN N N 117.507 0.100 1 745 65 71 ASN ND2 N 111.439 0.100 1 746 66 72 ILE H H 7.970 0.020 1 747 66 72 ILE HA H 4.976 0.020 1 748 66 72 ILE HB H 2.050 0.020 1 749 66 72 ILE HG12 H 1.491 0.020 2 750 66 72 ILE HG13 H 0.957 0.020 2 751 66 72 ILE HG2 H 0.832 0.020 1 752 66 72 ILE HD1 H 0.651 0.020 1 753 66 72 ILE CA C 58.963 0.100 1 754 66 72 ILE CB C 41.984 0.100 1 755 66 72 ILE CG1 C 24.666 0.100 1 756 66 72 ILE CG2 C 16.825 0.100 1 757 66 72 ILE CD1 C 13.230 0.100 1 758 66 72 ILE N N 109.847 0.100 1 759 67 73 THR H H 8.057 0.020 1 760 67 73 THR HA H 4.400 0.020 1 761 67 73 THR HB H 4.821 0.020 1 762 67 73 THR HG2 H 1.409 0.020 1 763 67 73 THR CA C 61.271 0.100 1 764 67 73 THR CB C 70.475 0.100 1 765 67 73 THR CG2 C 22.288 0.100 1 766 67 73 THR N N 110.188 0.100 1 767 68 74 VAL H H 8.892 0.020 1 768 68 74 VAL HA H 3.636 0.020 1 769 68 74 VAL HB H 2.075 0.020 1 770 68 74 VAL HG1 H 0.937 0.020 2 771 68 74 VAL HG2 H 1.121 0.020 2 772 68 74 VAL CA C 66.983 0.100 1 773 68 74 VAL CB C 31.432 0.100 1 774 68 74 VAL CG1 C 21.455 0.100 2 775 68 74 VAL CG2 C 23.563 0.100 2 776 68 74 VAL N N 121.322 0.100 1 777 69 75 GLU H H 8.511 0.020 1 778 69 75 GLU HA H 3.923 0.020 1 779 69 75 GLU HB2 H 1.920 0.020 2 780 69 75 GLU HB3 H 2.074 0.020 2 781 69 75 GLU HG2 H 2.294 0.020 1 782 69 75 GLU HG3 H 2.294 0.020 1 783 69 75 GLU CA C 60.187 0.100 1 784 69 75 GLU CB C 29.112 0.100 1 785 69 75 GLU CG C 36.349 0.100 1 786 69 75 GLU N N 118.390 0.100 1 787 70 76 LYS H H 7.845 0.020 1 788 70 76 LYS HA H 4.041 0.020 1 789 70 76 LYS HB2 H 1.809 0.020 2 790 70 76 LYS HB3 H 1.919 0.020 2 791 70 76 LYS HG2 H 1.382 0.020 2 792 70 76 LYS HG3 H 1.534 0.020 2 793 70 76 LYS HD2 H 1.775 0.020 1 794 70 76 LYS HD3 H 1.775 0.020 1 795 70 76 LYS HE2 H 3.019 0.020 1 796 70 76 LYS HE3 H 3.019 0.020 1 797 70 76 LYS CA C 59.245 0.100 1 798 70 76 LYS CB C 32.161 0.100 1 799 70 76 LYS CG C 25.871 0.100 1 800 70 76 LYS CD C 29.133 0.100 1 801 70 76 LYS CE C 42.141 0.100 1 802 70 76 LYS N N 119.392 0.100 1 803 71 77 ALA H H 8.495 0.020 1 804 71 77 ALA HA H 3.995 0.020 1 805 71 77 ALA HB H 1.575 0.020 1 806 71 77 ALA CA C 55.643 0.100 1 807 71 77 ALA CB C 19.465 0.100 1 808 71 77 ALA N N 121.683 0.100 1 809 72 78 LYS H H 8.791 0.020 1 810 72 78 LYS HA H 3.863 0.020 1 811 72 78 LYS HB2 H 1.890 0.020 2 812 72 78 LYS HB3 H 1.961 0.020 2 813 72 78 LYS HG2 H 1.369 0.020 2 814 72 78 LYS HG3 H 1.676 0.020 2 815 72 78 LYS HD2 H 1.662 0.020 1 816 72 78 LYS HD3 H 1.662 0.020 1 817 72 78 LYS HE2 H 2.941 0.020 2 818 72 78 LYS HE3 H 2.843 0.020 2 819 72 78 LYS CA C 60.221 0.100 1 820 72 78 LYS CB C 32.547 0.100 1 821 72 78 LYS CG C 26.083 0.100 1 822 72 78 LYS CD C 29.355 0.100 1 823 72 78 LYS CE C 41.923 0.100 1 824 72 78 LYS N N 116.751 0.100 1 825 73 79 ASN H H 7.748 0.020 1 826 73 79 ASN HA H 4.434 0.020 1 827 73 79 ASN HB2 H 2.711 0.020 2 828 73 79 ASN HB3 H 2.801 0.020 2 829 73 79 ASN HD21 H 7.635 0.020 2 830 73 79 ASN HD22 H 7.110 0.020 2 831 73 79 ASN CA C 56.109 0.100 1 832 73 79 ASN CB C 38.311 0.100 1 833 73 79 ASN N N 117.402 0.100 1 834 73 79 ASN ND2 N 113.023 0.100 1 835 74 80 TYR H H 8.202 0.020 1 836 74 80 TYR HA H 4.195 0.020 1 837 74 80 TYR HB2 H 2.983 0.020 2 838 74 80 TYR HB3 H 3.039 0.020 2 839 74 80 TYR HD1 H 6.943 0.020 1 840 74 80 TYR HD2 H 6.943 0.020 1 841 74 80 TYR HE1 H 6.668 0.020 1 842 74 80 TYR HE2 H 6.668 0.020 1 843 74 80 TYR CA C 61.659 0.100 1 844 74 80 TYR CB C 37.807 0.100 1 845 74 80 TYR CD1 C 132.300 0.100 3 846 74 80 TYR CD2 C 132.300 0.100 3 847 74 80 TYR CE1 C 118.191 0.100 3 848 74 80 TYR CE2 C 118.191 0.100 3 849 74 80 TYR N N 119.785 0.100 1 850 75 81 ILE H H 8.086 0.020 1 851 75 81 ILE HA H 3.561 0.020 1 852 75 81 ILE HB H 1.925 0.020 1 853 75 81 ILE HG12 H 1.015 0.020 2 854 75 81 ILE HG13 H 1.778 0.020 2 855 75 81 ILE HG2 H 0.901 0.020 1 856 75 81 ILE HD1 H 0.718 0.020 1 857 75 81 ILE CA C 64.901 0.100 1 858 75 81 ILE CB C 38.088 0.100 1 859 75 81 ILE CG1 C 29.268 0.100 1 860 75 81 ILE CG2 C 17.074 0.100 1 861 75 81 ILE CD1 C 12.825 0.100 1 862 75 81 ILE N N 118.989 0.100 1 863 76 82 LYS H H 8.090 0.020 1 864 76 82 LYS HA H 4.120 0.020 1 865 76 82 LYS HB2 H 1.899 0.020 1 866 76 82 LYS HB3 H 1.899 0.020 1 867 76 82 LYS HG2 H 1.430 0.020 2 868 76 82 LYS HG3 H 1.430 0.020 2 869 76 82 LYS HD2 H 1.700 0.020 1 870 76 82 LYS HD3 H 1.700 0.020 1 871 76 82 LYS HE2 H 2.998 0.020 1 872 76 82 LYS HE3 H 2.998 0.020 1 873 76 82 LYS CA C 58.834 0.100 1 874 76 82 LYS CB C 32.533 0.100 1 875 76 82 LYS CG C 24.732 0.100 1 876 76 82 LYS CD C 29.096 0.100 1 877 76 82 LYS CE C 42.129 0.100 1 878 76 82 LYS N N 119.891 0.100 1 879 77 83 ASN H H 7.933 0.020 1 880 77 83 ASN HA H 4.678 0.020 1 881 77 83 ASN HB2 H 2.727 0.020 2 882 77 83 ASN HB3 H 2.824 0.020 2 883 77 83 ASN HD21 H 7.644 0.020 2 884 77 83 ASN HD22 H 7.034 0.020 2 885 77 83 ASN CA C 54.413 0.100 1 886 77 83 ASN CB C 39.074 0.100 1 887 77 83 ASN N N 115.582 0.100 1 888 77 83 ASN ND2 N 113.392 0.100 1 889 78 84 SER H H 7.963 0.020 1 890 78 84 SER HA H 4.225 0.020 1 891 78 84 SER HB2 H 3.805 0.020 1 892 78 84 SER HB3 H 3.805 0.020 1 893 78 84 SER CA C 60.349 0.100 1 894 78 84 SER CB C 63.372 0.100 1 895 78 84 SER N N 115.255 0.100 1 896 79 85 ASN H H 8.297 0.020 1 897 79 85 ASN HA H 4.640 0.020 1 898 79 85 ASN HB2 H 2.846 0.020 1 899 79 85 ASN HB3 H 2.846 0.020 1 900 79 85 ASN HD21 H 7.590 0.020 2 901 79 85 ASN HD22 H 6.964 0.020 2 902 79 85 ASN CA C 54.283 0.100 1 903 79 85 ASN CB C 38.571 0.100 1 904 79 85 ASN N N 119.749 0.100 1 905 79 85 ASN ND2 N 111.927 0.100 1 906 80 86 ARG H H 8.075 0.020 1 907 80 86 ARG HA H 4.277 0.020 1 908 80 86 ARG HB2 H 1.823 0.020 2 909 80 86 ARG HB3 H 1.925 0.020 2 910 80 86 ARG HG2 H 1.622 0.020 1 911 80 86 ARG HG3 H 1.622 0.020 1 912 80 86 ARG HD2 H 3.207 0.020 1 913 80 86 ARG HD3 H 3.207 0.020 1 914 80 86 ARG CA C 57.038 0.100 1 915 80 86 ARG CB C 30.611 0.100 1 916 80 86 ARG CG C 27.106 0.100 1 917 80 86 ARG CD C 43.364 0.100 1 918 80 86 ARG N N 119.049 0.100 1 919 81 87 LEU H H 8.060 0.020 1 920 81 87 LEU HA H 4.309 0.020 1 921 81 87 LEU HB2 H 1.579 0.020 2 922 81 87 LEU HB3 H 1.753 0.020 2 923 81 87 LEU HG H 1.639 0.020 1 924 81 87 LEU HD1 H 0.948 0.020 2 925 81 87 LEU HD2 H 0.918 0.020 2 926 81 87 LEU CA C 55.548 0.100 1 927 81 87 LEU CB C 42.108 0.100 1 928 81 87 LEU CG C 26.975 0.100 1 929 81 87 LEU CD1 C 24.946 0.100 2 930 81 87 LEU CD2 C 25.267 0.100 2 931 81 87 LEU N N 119.801 0.100 1 932 82 88 GLY H H 8.266 0.020 1 933 82 88 GLY HA2 H 3.939 0.020 1 934 82 88 GLY HA3 H 3.939 0.020 1 935 82 88 GLY CA C 45.570 0.100 1 936 82 88 GLY N N 107.684 0.100 1 937 83 89 ARG H H 8.129 0.020 1 938 83 89 ARG HA H 4.420 0.020 1 939 83 89 ARG HB2 H 1.805 0.020 2 940 83 89 ARG HB3 H 1.918 0.020 2 941 83 89 ARG HG2 H 1.642 0.020 1 942 83 89 ARG HG3 H 1.642 0.020 1 943 83 89 ARG HD2 H 3.200 0.020 1 944 83 89 ARG HD3 H 3.200 0.020 1 945 83 89 ARG CA C 56.277 0.100 1 946 83 89 ARG CB C 30.785 0.100 1 947 83 89 ARG CG C 27.145 0.100 1 948 83 89 ARG CD C 43.363 0.100 1 949 83 89 ARG N N 119.504 0.100 1 950 84 90 THR H H 8.266 0.020 1 951 84 90 THR HA H 4.337 0.020 1 952 84 90 THR HB H 4.256 0.020 1 953 84 90 THR HG2 H 1.206 0.020 1 954 84 90 THR CA C 62.060 0.100 1 955 84 90 THR CB C 69.678 0.100 1 956 84 90 THR CG2 C 21.605 0.100 1 957 84 90 THR N N 113.922 0.100 1 958 85 91 ASN H H 8.488 0.020 1 959 85 91 ASN HA H 4.719 0.020 1 960 85 91 ASN HB2 H 2.850 0.020 2 961 85 91 ASN HB3 H 2.762 0.020 2 962 85 91 ASN HD21 H 7.675 0.020 2 963 85 91 ASN HD22 H 6.960 0.020 2 964 85 91 ASN CA C 53.324 0.100 1 965 85 91 ASN CB C 38.834 0.100 1 966 85 91 ASN N N 120.111 0.100 1 967 85 91 ASN ND2 N 112.440 0.100 1 968 86 92 ASN H H 8.465 0.020 1 969 86 92 ASN HA H 4.697 0.020 1 970 86 92 ASN HB2 H 2.856 0.020 2 971 86 92 ASN HB3 H 2.756 0.020 2 972 86 92 ASN HD21 H 6.960 0.020 2 973 86 92 ASN HD22 H 7.650 0.020 2 974 86 92 ASN CA C 53.403 0.100 1 975 86 92 ASN CB C 38.719 0.100 1 976 86 92 ASN N N 118.593 0.100 1 977 86 92 ASN ND2 N 112.272 0.100 1 978 87 93 LEU H H 8.247 0.020 1 979 87 93 LEU HA H 4.315 0.020 1 980 87 93 LEU HB2 H 1.581 0.020 2 981 87 93 LEU HB3 H 1.693 0.020 2 982 87 93 LEU HG H 1.648 0.020 1 983 87 93 LEU HD1 H 0.867 0.020 2 984 87 93 LEU HD2 H 0.941 0.020 2 985 87 93 LEU CA C 55.555 0.100 1 986 87 93 LEU CB C 42.158 0.100 1 987 87 93 LEU CG C 26.972 0.100 1 988 87 93 LEU CD1 C 23.451 0.100 2 989 87 93 LEU CD2 C 24.946 0.100 2 990 87 93 LEU N N 121.275 0.100 1 991 88 94 LYS H H 8.335 0.020 1 992 88 94 LYS HA H 4.355 0.020 1 993 88 94 LYS HB2 H 1.800 0.020 2 994 88 94 LYS HB3 H 1.862 0.020 2 995 88 94 LYS HG2 H 1.416 0.020 2 996 88 94 LYS HG3 H 1.479 0.020 2 997 88 94 LYS HD2 H 1.690 0.020 1 998 88 94 LYS HD3 H 1.690 0.020 1 999 88 94 LYS HE2 H 3.008 0.020 1 1000 88 94 LYS HE3 H 3.008 0.020 1 1001 88 94 LYS CA C 56.500 0.100 1 1002 88 94 LYS CB C 32.895 0.100 1 1003 88 94 LYS CG C 24.756 0.100 1 1004 88 94 LYS CD C 29.050 0.100 1 1005 88 94 LYS CE C 42.128 0.100 1 1006 88 94 LYS N N 120.809 0.100 1 1007 89 95 THR H H 8.124 0.020 1 1008 89 95 THR HA H 4.341 0.020 1 1009 89 95 THR HB H 4.207 0.020 1 1010 89 95 THR HG2 H 1.191 0.020 1 1011 89 95 THR CA C 61.922 0.100 1 1012 89 95 THR CB C 69.713 0.100 1 1013 89 95 THR CG2 C 21.655 0.100 1 1014 89 95 THR N N 114.671 0.100 1 1015 90 96 ILE H H 8.196 0.020 1 1016 90 96 ILE HA H 4.194 0.020 1 1017 90 96 ILE HB H 1.888 0.020 1 1018 90 96 ILE HG12 H 1.441 0.020 2 1019 90 96 ILE HG13 H 1.162 0.020 2 1020 90 96 ILE HG2 H 0.911 0.020 1 1021 90 96 ILE HD1 H 0.869 0.020 1 1022 90 96 ILE CA C 61.416 0.100 1 1023 90 96 ILE CB C 38.707 0.100 1 1024 90 96 ILE CG1 C 27.257 0.100 1 1025 90 96 ILE CG2 C 17.480 0.100 1 1026 90 96 ILE CD1 C 13.073 0.100 1 1027 90 96 ILE N N 122.357 0.100 1 1028 91 97 GLY H H 8.488 0.020 1 1029 91 97 GLY HA2 H 3.953 0.020 1 1030 91 97 GLY HA3 H 3.956 0.020 2 1031 91 97 GLY CA C 45.251 0.100 1 1032 91 97 GLY N N 112.081 0.100 1 1033 92 98 ILE H H 7.998 0.020 1 1034 92 98 ILE HA H 4.172 0.020 1 1035 92 98 ILE HB H 1.865 0.020 1 1036 92 98 ILE HG12 H 1.205 0.020 2 1037 92 98 ILE HG13 H 1.504 0.020 2 1038 92 98 ILE HG2 H 0.903 0.020 1 1039 92 98 ILE HD1 H 0.852 0.020 1 1040 92 98 ILE CA C 61.189 0.100 1 1041 92 98 ILE CB C 38.745 0.100 1 1042 92 98 ILE CG1 C 27.415 0.100 1 1043 92 98 ILE CG2 C 17.479 0.100 1 1044 92 98 ILE CD1 C 13.033 0.100 1 1045 92 98 ILE N N 119.401 0.100 1 1046 93 99 LEU H H 8.421 0.020 1 1047 93 99 LEU HA H 4.367 0.020 1 1048 93 99 LEU HB2 H 1.655 0.020 2 1049 93 99 LEU HB3 H 1.590 0.020 2 1050 93 99 LEU HG H 1.654 0.020 1 1051 93 99 LEU HD1 H 0.881 0.020 2 1052 93 99 LEU HD2 H 0.937 0.020 2 1053 93 99 LEU CA C 55.163 0.100 1 1054 93 99 LEU CB C 42.133 0.100 1 1055 93 99 LEU CG C 26.981 0.100 1 1056 93 99 LEU CD1 C 23.174 0.100 2 1057 93 99 LEU CD2 C 24.931 0.100 2 1058 93 99 LEU N N 125.429 0.100 1 1059 94 100 GLN H H 8.456 0.020 1 1060 94 100 GLN HA H 4.297 0.020 1 1061 94 100 GLN HB2 H 2.006 0.020 2 1062 94 100 GLN HB3 H 2.099 0.020 2 1063 94 100 GLN HG2 H 2.363 0.020 1 1064 94 100 GLN HG3 H 2.363 0.020 1 1065 94 100 GLN HE21 H 7.624 0.020 2 1066 94 100 GLN HE22 H 6.917 0.020 2 1067 94 100 GLN CA C 55.958 0.100 1 1068 94 100 GLN CB C 29.435 0.100 1 1069 94 100 GLN CG C 33.805 0.100 1 1070 94 100 GLN N N 121.149 0.100 1 1071 94 100 GLN NE2 N 112.188 0.100 1 1072 95 101 GLU H H 8.529 0.020 1 1073 95 101 GLU HA H 4.277 0.020 1 1074 95 101 GLU HB2 H 1.958 0.020 2 1075 95 101 GLU HB3 H 2.054 0.020 2 1076 95 101 GLU HG2 H 2.295 0.020 1 1077 95 101 GLU HG3 H 2.295 0.020 1 1078 95 101 GLU CA C 56.747 0.100 1 1079 95 101 GLU CB C 30.473 0.100 1 1080 95 101 GLU CG C 36.266 0.100 1 1081 95 101 GLU N N 121.670 0.100 1 1082 96 102 GLU H H 8.512 0.020 1 1083 96 102 GLU HA H 4.315 0.020 1 1084 96 102 GLU HB2 H 1.979 0.020 2 1085 96 102 GLU HB3 H 2.050 0.020 2 1086 96 102 GLU HG2 H 2.302 0.020 2 1087 96 102 GLU HG3 H 2.259 0.020 2 1088 96 102 GLU CA C 56.636 0.100 1 1089 96 102 GLU CB C 30.238 0.100 1 1090 96 102 GLU CG C 36.315 0.100 1 1091 96 102 GLU N N 121.644 0.100 1 1092 97 103 VAL H H 8.301 0.020 1 1093 97 103 VAL HA H 4.120 0.020 1 1094 97 103 VAL HB H 2.107 0.020 1 1095 97 103 VAL HG1 H 0.963 0.020 2 1096 97 103 VAL HG2 H 0.952 0.020 2 1097 97 103 VAL CA C 62.660 0.100 1 1098 97 103 VAL CB C 32.725 0.100 1 1099 97 103 VAL CG1 C 20.662 0.100 2 1100 97 103 VAL CG2 C 21.171 0.100 2 1101 97 103 VAL N N 121.055 0.100 1 1102 98 104 SER H H 8.541 0.020 1 1103 98 104 SER HA H 4.479 0.020 1 1104 98 104 SER HB2 H 3.893 0.020 2 1105 98 104 SER HB3 H 3.934 0.020 2 1106 98 104 SER CA C 58.596 0.100 1 1107 98 104 SER CB C 63.747 0.100 1 1108 98 104 SER N N 118.798 0.100 1 1109 99 105 SER H H 8.439 0.020 1 1110 99 105 SER HA H 4.464 0.020 1 1111 99 105 SER HB2 H 3.898 0.020 2 1112 99 105 SER HB3 H 3.965 0.020 2 1113 99 105 SER CA C 58.685 0.100 1 1114 99 105 SER CB C 63.678 0.100 1 1115 99 105 SER N N 117.501 0.100 1 1116 100 106 MET H H 8.406 0.020 1 1117 100 106 MET HA H 4.457 0.020 1 1118 100 106 MET HB2 H 2.035 0.020 2 1119 100 106 MET HB3 H 2.121 0.020 2 1120 100 106 MET HG2 H 2.632 0.020 2 1121 100 106 MET HG3 H 2.557 0.020 2 1122 100 106 MET CA C 56.048 0.100 1 1123 100 106 MET CB C 32.660 0.100 1 1124 100 106 MET CG C 31.999 0.100 1 1125 100 106 MET N N 121.351 0.100 1 1126 101 107 GLU H H 8.360 0.020 1 1127 101 107 GLU HA H 4.218 0.020 1 1128 101 107 GLU HB2 H 1.958 0.020 2 1129 101 107 GLU HB3 H 2.044 0.020 2 1130 101 107 GLU HG2 H 2.279 0.020 1 1131 101 107 GLU HG3 H 2.279 0.020 1 1132 101 107 GLU CA C 56.952 0.100 1 1133 101 107 GLU CB C 30.174 0.100 1 1134 101 107 GLU CG C 36.287 0.100 1 1135 101 107 GLU N N 121.039 0.100 1 1136 102 108 ALA H H 8.332 0.020 1 1137 102 108 ALA HA H 4.277 0.020 1 1138 102 108 ALA HB H 1.411 0.020 1 1139 102 108 ALA CA C 52.867 0.100 1 1140 102 108 ALA CB C 18.983 0.100 1 1141 102 108 ALA N N 124.411 0.100 1 1142 103 109 LYS H H 8.276 0.020 1 1143 103 109 LYS HA H 4.310 0.020 1 1144 103 109 LYS HB2 H 1.868 0.020 2 1145 103 109 LYS HB3 H 1.792 0.020 2 1146 103 109 LYS HG2 H 1.440 0.020 1 1147 103 109 LYS HG3 H 1.440 0.020 1 1148 103 109 LYS HD2 H 1.691 0.020 1 1149 103 109 LYS HD3 H 1.691 0.020 1 1150 103 109 LYS HE2 H 3.004 0.020 1 1151 103 109 LYS HE3 H 3.004 0.020 1 1152 103 109 LYS CA C 56.459 0.100 1 1153 103 109 LYS CB C 32.963 0.100 1 1154 103 109 LYS CG C 24.753 0.100 1 1155 103 109 LYS CD C 29.108 0.100 1 1156 103 109 LYS CE C 42.128 0.100 1 1157 103 109 LYS N N 119.547 0.100 1 1158 104 110 SER H H 8.255 0.020 1 1159 104 110 SER HA H 4.378 0.020 1 1160 104 110 SER HB2 H 3.845 0.020 1 1161 104 110 SER HB3 H 3.845 0.020 1 1162 104 110 SER CA C 58.403 0.100 1 1163 104 110 SER CB C 63.668 0.100 1 1164 104 110 SER N N 115.850 0.100 1 1165 105 111 MET H H 8.330 0.020 1 1166 105 111 MET HA H 4.455 0.020 1 1167 105 111 MET HB2 H 1.927 0.020 1 1168 105 111 MET HB3 H 1.927 0.020 1 1169 105 111 MET HG2 H 2.451 0.020 2 1170 105 111 MET HG3 H 2.523 0.020 2 1171 105 111 MET CA C 55.424 0.100 1 1172 105 111 MET CB C 32.784 0.100 1 1173 105 111 MET CG C 31.776 0.100 1 1174 105 111 MET N N 121.651 0.100 1 1175 106 112 THR H H 7.944 0.020 1 1176 106 112 THR HA H 4.304 0.020 1 1177 106 112 THR HB H 4.170 0.020 1 1178 106 112 THR HG2 H 1.113 0.020 1 1179 106 112 THR CA C 61.354 0.100 1 1180 106 112 THR CB C 69.981 0.100 1 1181 106 112 THR CG2 C 21.366 0.100 1 1182 106 112 THR N N 114.050 0.100 1 1183 107 113 TRP H H 7.771 0.020 1 1184 107 113 TRP HA H 4.536 0.020 1 1185 107 113 TRP HB2 H 3.171 0.020 2 1186 107 113 TRP HB3 H 3.342 0.020 2 1187 107 113 TRP HD1 H 7.213 0.020 1 1188 107 113 TRP HE1 H 10.080 0.020 1 1189 107 113 TRP HE3 H 7.653 0.020 1 1190 107 113 TRP HZ2 H 7.481 0.020 1 1191 107 113 TRP HZ3 H 7.133 0.020 1 1192 107 113 TRP HH2 H 7.210 0.020 1 1193 107 113 TRP CA C 58.583 0.100 1 1194 107 113 TRP CB C 30.114 0.100 1 1195 107 113 TRP CD1 C 127.078 0.100 1 1196 107 113 TRP CE3 C 121.313 0.100 1 1197 107 113 TRP CZ2 C 114.621 0.100 1 1198 107 113 TRP CZ3 C 121.910 0.100 1 1199 107 113 TRP CH2 C 124.494 0.100 1 1200 107 113 TRP N N 127.739 0.100 1 1201 107 113 TRP NE1 N 128.205 0.100 1 stop_ save_