data_18870 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the dimerization domain of Aux/IAA transcription factor Ps-IAA4 from pea (Pisum sativum) ; _BMRB_accession_number 18870 _BMRB_flat_file_name bmr18870.str _Entry_type original _Submission_date 2012-12-03 _Accession_date 2012-12-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Recominant 6xHis tagged C-terminus of Ps-IAA4 (aa 86-189) protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovermann Michael . . 2 'Dhurvas Chandrasekaran' Dinesh . . 3 Gopalswamy Mohanraj . . 4 Abel Steffen . . 5 Balbach Jochen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 511 "13C chemical shifts" 399 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-02 original author . stop_ _Original_release_date 2013-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the dimerization domain of Aux/IAA transcription factor Ps-IAA4 from pea (Pisum sativum)' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Dhurvas Chandrasekaran' Dinesh . . 2 Kovermann Michael . . 3 Gopalswamy Mohanraj . . 4 Balbach Jochen . . 5 Abel Steffen . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dimerization domain of Aux/IAA transcription factor Ps-IAA4 from pea (Pisum sativum)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PsIAA4_DIII/IV $PsIAA4_DIII-IV stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PsIAA4_DIII-IV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PsIAA4_DIII/IV _Molecular_mass 11938.721 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; HEADVGGIFVKVSMDGAPYL RKIDLRVYGGYSELLKALET MFKLTIGEYSEREGYKGSEY APTYEDKDGDWMLVGDVPWD MFVTSCKRLRIMKGTEAKGL GCGVGSH ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 GLU 3 ALA 4 ASP 5 VAL 6 GLY 7 GLY 8 ILE 9 PHE 10 VAL 11 LYS 12 VAL 13 SER 14 MET 15 ASP 16 GLY 17 ALA 18 PRO 19 TYR 20 LEU 21 ARG 22 LYS 23 ILE 24 ASP 25 LEU 26 ARG 27 VAL 28 TYR 29 GLY 30 GLY 31 TYR 32 SER 33 GLU 34 LEU 35 LEU 36 LYS 37 ALA 38 LEU 39 GLU 40 THR 41 MET 42 PHE 43 LYS 44 LEU 45 THR 46 ILE 47 GLY 48 GLU 49 TYR 50 SER 51 GLU 52 ARG 53 GLU 54 GLY 55 TYR 56 LYS 57 GLY 58 SER 59 GLU 60 TYR 61 ALA 62 PRO 63 THR 64 TYR 65 GLU 66 ASP 67 LYS 68 ASP 69 GLY 70 ASP 71 TRP 72 MET 73 LEU 74 VAL 75 GLY 76 ASP 77 VAL 78 PRO 79 TRP 80 ASP 81 MET 82 PHE 83 VAL 84 THR 85 SER 86 CYS 87 LYS 88 ARG 89 LEU 90 ARG 91 ILE 92 MET 93 LYS 94 GLY 95 THR 96 GLU 97 ALA 98 LYS 99 GLY 100 LEU 101 GLY 102 CYS 103 GLY 104 VAL 105 GLY 106 SER 107 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 PDB 2M1M "Solution Structure Of The Psiaa4 Oligomerization Domain Reveals Interaction Modes For Transcription Factors In Early Auxin Resp" 100.00 107 100.00 100.00 2.08e-70 EMBL CAA48297 "auxin-induced protein [Pisum sativum]" 97.20 189 100.00 100.00 6.86e-69 EMBL CAA48298 "auxin-induced protein [Pisum sativum]" 97.20 187 98.08 98.08 5.32e-65 SP P49679 "RecName: Full=Auxin-induced protein IAA4" 97.20 189 100.00 100.00 6.86e-69 stop_ 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 $PsIAA4_DIII-IV 'garden pea' 3888 Eukaryota Viridiplantae Pisum sativum IAA4/5 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $PsIAA4_DIII-IV 'recombinant technology' . Pisum sativum M15 'pQE expression system' pQE-16 'The QIAexpressionist (Qiagen) Kit' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C 15N PsIAA4 DIII/IV' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PsIAA4_DIII-IV 1 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'magnesium chloride' 2 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _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_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.112 . M pH 2.5 . pH pressure 1 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 na 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PsIAA4_DIII/IV _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 HIS C C 173.793 0.01 . 2 2 2 GLU H H 8.472 0.01 . 3 2 2 GLU HA H 3.791 0.01 . 4 2 2 GLU HB2 H 2.418 0.01 . 5 2 2 GLU HB3 H 2.193 0.01 . 6 2 2 GLU HG2 H 2.748 0.01 . 7 2 2 GLU HG3 H 2.209 0.01 . 8 2 2 GLU C C 175.368 0.01 . 9 2 2 GLU CA C 55.97 0.01 . 10 2 2 GLU CB C 29.31 0.01 . 11 2 2 GLU CG C 35.121 0.01 . 12 2 2 GLU N N 123.507 0.01 . 13 3 3 ALA H H 8.371 0.01 . 14 3 3 ALA HA H 4.133 0.01 . 15 3 3 ALA HB H 1.227 0.01 . 16 3 3 ALA C C 177.266 0.01 . 17 3 3 ALA CA C 52.7 0.01 . 18 3 3 ALA CB C 19.44 0.01 . 19 3 3 ALA N N 125.5 0.01 . 20 4 4 ASP H H 8.371 0.01 . 21 4 4 ASP HA H 4.549 0.01 . 22 4 4 ASP HB2 H 2.63 0.01 . 23 4 4 ASP HB3 H 2.739 0.01 . 24 4 4 ASP C C 175.427 0.01 . 25 4 4 ASP CA C 53.38 0.01 . 26 4 4 ASP CB C 38.91 0.01 . 27 4 4 ASP N N 118.51 0.01 . 28 5 5 VAL H H 7.977 0.01 . 29 5 5 VAL HA H 3.975 0.01 . 30 5 5 VAL HB H 1.951 0.01 . 31 5 5 VAL HG1 H 0.779 0.01 . 32 5 5 VAL HG2 H 0.779 0.01 . 33 5 5 VAL C C 176.608 0.01 . 34 5 5 VAL CA C 62.73 0.01 . 35 5 5 VAL CB C 32.77 0.01 . 36 5 5 VAL CG1 C 20.551 0.01 . 37 5 5 VAL CG2 C 21.428 0.01 . 38 5 5 VAL N N 120.377 0.01 . 39 6 6 GLY H H 8.37 0.01 . 40 6 6 GLY HA2 H 3.843 0.01 . 41 6 6 GLY HA3 H 3.991 0.01 . 42 6 6 GLY C C 172.689 0.01 . 43 6 6 GLY CA C 45.49 0.01 . 44 6 6 GLY N N 112.118 0.01 . 45 7 7 GLY H H 8.61 0.01 . 46 7 7 GLY HA2 H 3.632 0.01 . 47 7 7 GLY HA3 H 4.025 0.01 . 48 7 7 GLY C C 173.159 0.01 . 49 7 7 GLY CA C 45.53 0.01 . 50 7 7 GLY N N 113.38 0.01 . 51 8 8 ILE H H 7.417 0.01 . 52 8 8 ILE HA H 4.004 0.01 . 53 8 8 ILE HB H 1.434 0.01 . 54 8 8 ILE HG13 H 0.837 0.01 . 55 8 8 ILE HG2 H 0.559 0.01 . 56 8 8 ILE HD1 H 0.638 0.01 . 57 8 8 ILE C C 174.587 0.01 . 58 8 8 ILE CA C 60.67 0.01 . 59 8 8 ILE CB C 39.33 0.01 . 60 8 8 ILE CG1 C 27.088 0.01 . 61 8 8 ILE CG2 C 13.385 0.01 . 62 8 8 ILE CD1 C 17.778 0.01 . 63 8 8 ILE N N 121.756 0.01 . 64 9 9 PHE H H 8.308 0.01 . 65 9 9 PHE HA H 5.18 0.01 . 66 9 9 PHE HB2 H 2.799 0.01 . 67 9 9 PHE HB3 H 2.575 0.01 . 68 9 9 PHE HD1 H 6.931 0.01 . 69 9 9 PHE HD2 H 6.931 0.01 . 70 9 9 PHE HE1 H 7.226 0.01 . 71 9 9 PHE HE2 H 7.226 0.01 . 72 9 9 PHE HZ H 7.225 0.01 . 73 9 9 PHE C C 176.711 0.01 . 74 9 9 PHE CA C 57.37 0.01 . 75 9 9 PHE CB C 41.11 0.01 . 76 9 9 PHE CD2 C 128.852 0.01 . 77 9 9 PHE CE2 C 128.898 0.01 . 78 9 9 PHE CZ C 127.512 0.01 . 79 9 9 PHE N N 122.628 0.01 . 80 10 10 VAL H H 9.019 0.01 . 81 10 10 VAL HA H 4.503 0.01 . 82 10 10 VAL HB H 1.847 0.01 . 83 10 10 VAL HG1 H 0.667 0.01 . 84 10 10 VAL HG2 H 0.665 0.01 . 85 10 10 VAL C C 174.574 0.01 . 86 10 10 VAL CA C 59.99 0.01 . 87 10 10 VAL CB C 35.85 0.01 . 88 10 10 VAL CG1 C 20.147 0.01 . 89 10 10 VAL CG2 C 20.133 0.01 . 90 10 10 VAL N N 117.99 0.01 . 91 11 11 LYS H H 8.729 0.01 . 92 11 11 LYS HA H 4.921 0.01 . 93 11 11 LYS HB2 H 1.755 0.01 . 94 11 11 LYS HB3 H 1.69 0.01 . 95 11 11 LYS HG2 H 1.507 0.01 . 96 11 11 LYS HG3 H 1.255 0.01 . 97 11 11 LYS HD2 H 1.757 0.01 . 98 11 11 LYS HD3 H 1.696 0.01 . 99 11 11 LYS HE2 H 2.825 0.01 . 100 11 11 LYS HE3 H 2.825 0.01 . 101 11 11 LYS C C 175.62 0.01 . 102 11 11 LYS CA C 56.43 0.01 . 103 11 11 LYS CB C 34.59 0.01 . 104 11 11 LYS CG C 26.551 0.01 . 105 11 11 LYS CD C 34.74 0.01 . 106 11 11 LYS CE C 42.543 0.01 . 107 11 11 LYS N N 122.336 0.01 . 108 12 12 VAL H H 8.864 0.01 . 109 12 12 VAL HA H 5.141 0.01 . 110 12 12 VAL HB H 1.894 0.01 . 111 12 12 VAL HG1 H 0.882 0.01 . 112 12 12 VAL HG2 H 0.843 0.01 . 113 12 12 VAL C C 173.266 0.01 . 114 12 12 VAL CA C 60.01 0.01 . 115 12 12 VAL CB C 34.87 0.01 . 116 12 12 VAL CG1 C 21.208 0.01 . 117 12 12 VAL CG2 C 22.448 0.01 . 118 12 12 VAL N N 119.483 0.01 . 119 13 13 SER H H 7.787 0.01 . 120 13 13 SER HA H 4.851 0.01 . 121 13 13 SER HB2 H 3.906 0.01 . 122 13 13 SER HB3 H 3.598 0.01 . 123 13 13 SER CA C 56.36 0.01 . 124 13 13 SER CB C 67.28 0.01 . 125 13 13 SER N N 119.247 0.01 . 126 14 14 MET H H 7.996 0.01 . 127 14 14 MET HE H 1.534 0.01 . 128 14 14 MET CE C 18.202 0.01 . 129 15 15 ASP H H 8.279 0.01 . 130 15 15 ASP HA H 4.183 0.01 . 131 15 15 ASP HB2 H 2.701 0.01 . 132 15 15 ASP HB3 H 2.59 0.01 . 133 15 15 ASP C C 176.123 0.01 . 134 15 15 ASP CA C 55.91 0.01 . 135 15 15 ASP CB C 39.95 0.01 . 136 15 15 ASP N N 126.692 0.01 . 137 16 16 GLY H H 8.611 0.01 . 138 16 16 GLY HA2 H 3.548 0.01 . 139 16 16 GLY HA3 H 4.092 0.01 . 140 16 16 GLY C C 173.173 0.01 . 141 16 16 GLY CA C 45.43 0.01 . 142 16 16 GLY N N 111.972 0.01 . 143 17 17 ALA H H 7.997 0.01 . 144 17 17 ALA HA H 4.813 0.01 . 145 17 17 ALA HB H 1.3 0.01 . 146 17 17 ALA CA C 49.58 0.01 . 147 17 17 ALA CB C 20.38 0.01 . 148 17 17 ALA N N 123.763 0.01 . 149 18 18 PRO HA H 4.405 0.01 . 150 18 18 PRO HB2 H 1.972 0.01 . 151 18 18 PRO HB3 H 1.789 0.01 . 152 18 18 PRO HG2 H 1.881 0.01 . 153 18 18 PRO HG3 H 1.508 0.01 . 154 18 18 PRO HD2 H 3.582 0.01 . 155 18 18 PRO HD3 H 3.393 0.01 . 156 18 18 PRO CA C 63.978 0.01 . 157 18 18 PRO CB C 31.879 0.01 . 158 18 18 PRO CG C 27.073 0.01 . 159 18 18 PRO CD C 50.859 0.01 . 160 19 19 TYR H H 8.856 0.01 . 161 19 19 TYR C C 174.416 0.01 . 162 19 19 TYR N N 121.487 0.01 . 163 20 20 LEU H H 8.406 0.01 . 164 20 20 LEU HA H 4.803 0.01 . 165 20 20 LEU HB2 H 1.549 0.01 . 166 20 20 LEU HB3 H 1.548 0.01 . 167 20 20 LEU HG H 1.542 0.01 . 168 20 20 LEU HD1 H 0.778 0.01 . 169 20 20 LEU HD2 H 0.829 0.01 . 170 20 20 LEU CA C 55.127 0.01 . 171 20 20 LEU CB C 44.726 0.01 . 172 20 20 LEU CG C 27.769 0.01 . 173 20 20 LEU CD1 C 25.437 0.01 . 174 20 20 LEU CD2 C 25.313 0.01 . 175 20 20 LEU N N 120.662 0.01 . 176 21 21 ARG C C 174.484 0.01 . 177 22 22 LYS H H 8.424 0.01 . 178 22 22 LYS HA H 5.187 0.01 . 179 22 22 LYS HB2 H 1.522 0.01 . 180 22 22 LYS HB3 H 1.521 0.01 . 181 22 22 LYS HG2 H 1.287 0.01 . 182 22 22 LYS HG3 H 1.225 0.01 . 183 22 22 LYS HD2 H 1.145 0.01 . 184 22 22 LYS HD3 H 1.144 0.01 . 185 22 22 LYS HE2 H 2.463 0.01 . 186 22 22 LYS HE3 H 2.463 0.01 . 187 22 22 LYS C C 175.369 0.01 . 188 22 22 LYS CA C 55.84 0.01 . 189 22 22 LYS CB C 35.56 0.01 . 190 22 22 LYS CG C 29.826 0.01 . 191 22 22 LYS CD C 25.157 0.01 . 192 22 22 LYS CE C 41.974 0.01 . 193 22 22 LYS N N 120.246 0.01 . 194 23 23 ILE H H 9.045 0.01 . 195 23 23 ILE HA H 4.686 0.01 . 196 23 23 ILE HB H 1.761 0.01 . 197 23 23 ILE HG13 H 0.979 0.01 . 198 23 23 ILE HG2 H 0.731 0.01 . 199 23 23 ILE HD1 H 0.634 0.01 . 200 23 23 ILE C C 172.55 0.01 . 201 23 23 ILE CA C 59.9 0.01 . 202 23 23 ILE CB C 42.78 0.01 . 203 23 23 ILE CG1 C 27.493 0.01 . 204 23 23 ILE CG2 C 17.772 0.01 . 205 23 23 ILE CD1 C 14.704 0.01 . 206 23 23 ILE N N 119.237 0.01 . 207 24 24 ASP H H 8.562 0.01 . 208 24 24 ASP HA H 4.735 0.01 . 209 24 24 ASP HB2 H 1.906 0.01 . 210 24 24 ASP HB3 H 2.697 0.01 . 211 24 24 ASP C C 176.503 0.01 . 212 24 24 ASP CA C 50.8 0.01 . 213 24 24 ASP CB C 39.37 0.01 . 214 24 24 ASP N N 122.747 0.01 . 215 25 25 LEU H H 8.884 0.01 . 216 25 25 LEU HA H 4.128 0.01 . 217 25 25 LEU HB2 H 1.559 0.01 . 218 25 25 LEU HB3 H 1.403 0.01 . 219 25 25 LEU HG H 1.685 0.01 . 220 25 25 LEU HD1 H 0.791 0.01 . 221 25 25 LEU HD2 H 0.436 0.01 . 222 25 25 LEU C C 178.175 0.01 . 223 25 25 LEU CA C 58 0.01 . 224 25 25 LEU CB C 43.01 0.01 . 225 25 25 LEU CG C 27.199 0.01 . 226 25 25 LEU CD1 C 23.935 0.01 . 227 25 25 LEU CD2 C 26.538 0.01 . 228 25 25 LEU N N 121.881 0.01 . 229 26 26 ARG H H 7.657 0.01 . 230 26 26 ARG HA H 4.007 0.01 . 231 26 26 ARG HB2 H 1.743 0.01 . 232 26 26 ARG HB3 H 1.643 0.01 . 233 26 26 ARG HG2 H 1.571 0.01 . 234 26 26 ARG HG3 H 1.48 0.01 . 235 26 26 ARG HD2 H 3.016 0.01 . 236 26 26 ARG HD3 H 3.015 0.01 . 237 26 26 ARG HE H 7.157 0.01 . 238 26 26 ARG C C 177.696 0.01 . 239 26 26 ARG CA C 58.19 0.01 . 240 26 26 ARG CB C 30.26 0.01 . 241 26 26 ARG CG C 27.902 0.01 . 242 26 26 ARG CD C 43.491 0.01 . 243 26 26 ARG N N 112.147 0.01 . 244 26 26 ARG NE N 84.22 0.01 . 245 27 27 VAL H H 6.833 0.01 . 246 27 27 VAL HA H 3.69 0.01 . 247 27 27 VAL HB H 1.659 0.01 . 248 27 27 VAL HG1 H 0.379 0.01 . 249 27 27 VAL HG2 H 0.416 0.01 . 250 27 27 VAL C C 175.813 0.01 . 251 27 27 VAL CA C 63.07 0.01 . 252 27 27 VAL CB C 31.58 0.01 . 253 27 27 VAL CG1 C 19.934 0.01 . 254 27 27 VAL CG2 C 20.98 0.01 . 255 27 27 VAL N N 112.243 0.01 . 256 28 28 TYR H H 6.912 0.01 . 257 28 28 TYR HA H 4.348 0.01 . 258 28 28 TYR HB2 H 3.028 0.01 . 259 28 28 TYR HB3 H 2.872 0.01 . 260 28 28 TYR C C 175.676 0.01 . 261 28 28 TYR CA C 58.42 0.01 . 262 28 28 TYR CB C 40.39 0.01 . 263 28 28 TYR N N 118.366 0.01 . 264 29 29 GLY H H 7.762 0.01 . 265 29 29 GLY HA2 H 3.365 0.01 . 266 29 29 GLY HA3 H 3.774 0.01 . 267 29 29 GLY C C 172.385 0.01 . 268 29 29 GLY CA C 44.93 0.01 . 269 29 29 GLY N N 104.242 0.01 . 270 30 30 GLY H H 5.678 0.01 . 271 30 30 GLY HA2 H 1.908 0.01 . 272 30 30 GLY HA3 H 3.289 0.01 . 273 30 30 GLY C C 172.226 0.01 . 274 30 30 GLY CA C 44.08 0.01 . 275 30 30 GLY N N 104.622 0.01 . 276 31 31 TYR H H 7.74 0.01 . 277 31 31 TYR HA H 3.85 0.01 . 278 31 31 TYR HB2 H 2.872 0.01 . 279 31 31 TYR HB3 H 2.623 0.01 . 280 31 31 TYR C C 177.997 0.01 . 281 31 31 TYR CA C 62.76 0.01 . 282 31 31 TYR CB C 38.39 0.01 . 283 31 31 TYR N N 116.872 0.01 . 284 32 32 SER H H 8.755 0.01 . 285 32 32 SER HA H 4.21 0.01 . 286 32 32 SER HB2 H 3.617 0.01 . 287 32 32 SER HB3 H 3.649 0.01 . 288 32 32 SER C C 177.443 0.01 . 289 32 32 SER CA C 58.73 0.01 . 290 32 32 SER CB C 64.07 0.01 . 291 32 32 SER N N 114.746 0.01 . 292 33 33 GLU H H 7.683 0.01 . 293 33 33 GLU HA H 4.578 0.01 . 294 33 33 GLU HB2 H 2.101 0.01 . 295 33 33 GLU HB3 H 1.972 0.01 . 296 33 33 GLU C C 178.792 0.01 . 297 33 33 GLU CA C 55.27 0.01 . 298 33 33 GLU CB C 28.62 0.01 . 299 33 33 GLU N N 119.877 0.01 . 300 34 34 LEU H H 7.458 0.01 . 301 34 34 LEU HA H 3.212 0.01 . 302 34 34 LEU HB2 H 1.958 0.01 . 303 34 34 LEU HB3 H 1.354 0.01 . 304 34 34 LEU HG H 1.308 0.01 . 305 34 34 LEU HD1 H 0.589 0.01 . 306 34 34 LEU HD2 H 1.044 0.01 . 307 34 34 LEU C C 177.565 0.01 . 308 34 34 LEU CA C 58.18 0.01 . 309 34 34 LEU CB C 41.94 0.01 . 310 34 34 LEU CG C 28.066 0.01 . 311 34 34 LEU CD1 C 23.948 0.01 . 312 34 34 LEU CD2 C 27.509 0.01 . 313 34 34 LEU N N 121.365 0.01 . 314 35 35 LEU H H 8.828 0.01 . 315 35 35 LEU HA H 3.668 0.01 . 316 35 35 LEU HB2 H 1.781 0.01 . 317 35 35 LEU HB3 H 1.403 0.01 . 318 35 35 LEU HG H 1.731 0.01 . 319 35 35 LEU HD1 H 0.831 0.01 . 320 35 35 LEU HD2 H 0.747 0.01 . 321 35 35 LEU C C 179.057 0.01 . 322 35 35 LEU CA C 59.15 0.01 . 323 35 35 LEU CB C 40.61 0.01 . 324 35 35 LEU CG C 28.855 0.01 . 325 35 35 LEU CD1 C 24.931 0.01 . 326 35 35 LEU CD2 C 23.83 0.01 . 327 35 35 LEU N N 118.748 0.01 . 328 36 36 LYS H H 7.468 0.01 . 329 36 36 LYS C C 179.267 0.01 . 330 36 36 LYS CA C 59.23 0.01 . 331 36 36 LYS CB C 32.32 0.01 . 332 36 36 LYS N N 117.997 0.01 . 333 37 37 ALA H H 7.506 0.01 . 334 37 37 ALA HA H 4.104 0.01 . 335 37 37 ALA HB H 1.363 0.01 . 336 37 37 ALA C C 180.991 0.01 . 337 37 37 ALA CA C 55.55 0.01 . 338 37 37 ALA CB C 18.48 0.01 . 339 37 37 ALA N N 122.5 0.01 . 340 38 38 LEU H H 8.295 0.01 . 341 38 38 LEU HA H 4.006 0.01 . 342 38 38 LEU HB2 H 1.971 0.01 . 343 38 38 LEU HB3 H 1.111 0.01 . 344 38 38 LEU HG H 1.919 0.01 . 345 38 38 LEU HD1 H 0.636 0.01 . 346 38 38 LEU HD2 H 0.806 0.01 . 347 38 38 LEU C C 178.779 0.01 . 348 38 38 LEU CA C 58.47 0.01 . 349 38 38 LEU CB C 41.97 0.01 . 350 38 38 LEU CG C 26.491 0.01 . 351 38 38 LEU CD1 C 25.537 0.01 . 352 38 38 LEU CD2 C 23.358 0.01 . 353 38 38 LEU N N 118.509 0.01 . 354 39 39 GLU H H 8.461 0.01 . 355 39 39 GLU HA H 3.78 0.01 . 356 39 39 GLU HB2 H 2.42 0.01 . 357 39 39 GLU HB3 H 2.199 0.01 . 358 39 39 GLU HG2 H 2.749 0.01 . 359 39 39 GLU HG3 H 2.211 0.01 . 360 39 39 GLU C C 173.834 0.01 . 361 39 39 GLU CA C 60.05 0.01 . 362 39 39 GLU CB C 29.34 0.01 . 363 39 39 GLU CG C 35.15 0.01 . 364 39 39 GLU N N 117.636 0.01 . 365 40 40 THR H H 7.901 0.01 . 366 40 40 THR HA H 3.925 0.01 . 367 40 40 THR HB H 4.167 0.01 . 368 40 40 THR HG2 H 1.137 0.01 . 369 40 40 THR C C 176.475 0.01 . 370 40 40 THR CA C 66.06 0.01 . 371 40 40 THR CB C 69.37 0.01 . 372 40 40 THR CG2 C 21.911 0.01 . 373 40 40 THR N N 114.494 0.01 . 374 41 41 MET H H 8.206 0.01 . 375 41 41 MET HA H 3.746 0.01 . 376 41 41 MET HB2 H 1.902 0.01 . 377 41 41 MET HB3 H 1.469 0.01 . 378 41 41 MET HG2 H 2.199 0.01 . 379 41 41 MET HG3 H 1.758 0.01 . 380 41 41 MET HE H 1.812 0.01 . 381 41 41 MET C C 177.087 0.01 . 382 41 41 MET CA C 59.43 0.01 . 383 41 41 MET CB C 34.79 0.01 . 384 41 41 MET CG C 31.96 0.01 . 385 41 41 MET CE C 17.081 0.01 . 386 41 41 MET N N 120.752 0.01 . 387 42 42 PHE H H 7.667 0.01 . 388 42 42 PHE HA H 4.329 0.01 . 389 42 42 PHE HB2 H 3.026 0.01 . 390 42 42 PHE HB3 H 2.838 0.01 . 391 42 42 PHE C C 173.355 0.01 . 392 42 42 PHE CA C 58.67 0.01 . 393 42 42 PHE CB C 39.88 0.01 . 394 42 42 PHE N N 112.993 0.01 . 395 43 43 LYS H H 7.483 0.01 . 396 43 43 LYS HA H 3.849 0.01 . 397 43 43 LYS HB2 H 1.898 0.01 . 398 43 43 LYS HB3 H 1.702 0.01 . 399 43 43 LYS HG2 H 1.188 0.01 . 400 43 43 LYS HG3 H 1.187 0.01 . 401 43 43 LYS HD2 H 1.543 0.01 . 402 43 43 LYS HD3 H 1.542 0.01 . 403 43 43 LYS HE2 H 2.861 0.01 . 404 43 43 LYS HE3 H 2.861 0.01 . 405 43 43 LYS C C 174.55 0.01 . 406 43 43 LYS CA C 57.19 0.01 . 407 43 43 LYS CB C 29.01 0.01 . 408 43 43 LYS CG C 25.272 0.01 . 409 43 43 LYS CD C 29.584 0.01 . 410 43 43 LYS CE C 42.756 0.01 . 411 43 43 LYS N N 119.006 0.01 . 412 44 44 LEU H H 7.934 0.01 . 413 44 44 LEU HA H 4.627 0.01 . 414 44 44 LEU HB2 H 1.287 0.01 . 415 44 44 LEU HB3 H 1.228 0.01 . 416 44 44 LEU HG H 1.181 0.01 . 417 44 44 LEU HD1 H 0.153 0.01 . 418 44 44 LEU HD2 H 0.244 0.01 . 419 44 44 LEU C C 176.135 0.01 . 420 44 44 LEU CA C 54.01 0.01 . 421 44 44 LEU CB C 44.92 0.01 . 422 44 44 LEU CG C 26.295 0.01 . 423 44 44 LEU CD1 C 25.699 0.01 . 424 44 44 LEU CD2 C 25.307 0.01 . 425 44 44 LEU N N 116.643 0.01 . 426 45 45 THR H H 8.137 0.01 . 427 45 45 THR HA H 4.366 0.01 . 428 45 45 THR HB H 3.915 0.01 . 429 45 45 THR HG2 H 1.047 0.01 . 430 45 45 THR C C 173.508 0.01 . 431 45 45 THR CA C 62.47 0.01 . 432 45 45 THR CB C 70.34 0.01 . 433 45 45 THR CG2 C 22.023 0.01 . 434 45 45 THR N N 115.375 0.01 . 435 46 46 ILE H H 8.232 0.01 . 436 46 46 ILE HA H 4.094 0.01 . 437 46 46 ILE HB H 1.424 0.01 . 438 46 46 ILE HG13 H 0.588 0.01 . 439 46 46 ILE HG2 H 0.887 0.01 . 440 46 46 ILE HD1 H 0.524 0.01 . 441 46 46 ILE C C 175.255 0.01 . 442 46 46 ILE CA C 61.2 0.01 . 443 46 46 ILE CB C 40.85 0.01 . 444 46 46 ILE CG1 C 28.47 0.01 . 445 46 46 ILE CG2 C 18.456 0.01 . 446 46 46 ILE CD1 C 13.858 0.01 . 447 46 46 ILE N N 126.127 0.01 . 448 47 47 GLY H H 8.384 0.01 . 449 47 47 GLY C C 172.244 0.01 . 450 47 47 GLY CA C 45.05 0.01 . 451 47 47 GLY N N 113.138 0.01 . 452 48 48 GLU H H 7.969 0.01 . 453 48 48 GLU C C 176.004 0.01 . 454 48 48 GLU CA C 56.02 0.01 . 455 48 48 GLU CB C 29.38 0.01 . 456 48 48 GLU N N 116.754 0.01 . 457 49 49 TYR H H 8.266 0.01 . 458 49 49 TYR C C 175.358 0.01 . 459 49 49 TYR CA C 58.42 0.01 . 460 49 49 TYR CB C 39.37 0.01 . 461 49 49 TYR N N 123.188 0.01 . 462 50 50 SER H H 7.347 0.01 . 463 50 50 SER HA H 4.154 0.01 . 464 50 50 SER HB2 H 3.437 0.01 . 465 50 50 SER HB3 H 3.674 0.01 . 466 50 50 SER C C 173.787 0.01 . 467 50 50 SER CA C 56.51 0.01 . 468 50 50 SER CB C 64.8 0.01 . 469 50 50 SER N N 120.449 0.01 . 470 51 51 GLU H H 8.46 0.01 . 471 51 51 GLU C C 174.579 0.01 . 472 51 51 GLU CA C 58.4 0.01 . 473 51 51 GLU CB C 27.93 0.01 . 474 51 51 GLU N N 124.126 0.01 . 475 52 52 ARG H H 7.913 0.01 . 476 52 52 ARG HA H 4.009 0.01 . 477 52 52 ARG HB2 H 1.609 0.01 . 478 52 52 ARG HB3 H 1.608 0.01 . 479 52 52 ARG HG2 H 1.491 0.01 . 480 52 52 ARG HG3 H 1.429 0.01 . 481 52 52 ARG HD2 H 3.03 0.01 . 482 52 52 ARG HD3 H 3.029 0.01 . 483 52 52 ARG HE H 7.064 0.01 . 484 52 52 ARG C C 177.247 0.01 . 485 52 52 ARG CA C 58 0.01 . 486 52 52 ARG CB C 31.33 0.01 . 487 52 52 ARG CG C 27.894 0.01 . 488 52 52 ARG CD C 43.459 0.01 . 489 52 52 ARG N N 115.993 0.01 . 490 52 52 ARG NE N 84.104 0.01 . 491 53 53 GLU H H 7.406 0.01 . 492 53 53 GLU C C 176.233 0.01 . 493 53 53 GLU CA C 55.34 0.01 . 494 53 53 GLU N N 114.247 0.01 . 495 54 54 GLY H H 8.078 0.01 . 496 54 54 GLY HA2 H 3.342 0.01 . 497 54 54 GLY HA3 H 3.669 0.01 . 498 54 54 GLY CA C 46.77 0.01 . 499 54 54 GLY N N 112.373 0.01 . 500 56 56 LYS C C 174.269 0.01 . 501 57 57 GLY H H 8.053 0.01 . 502 57 57 GLY HA2 H 3.41 0.01 . 503 57 57 GLY HA3 H 3.733 0.01 . 504 57 57 GLY C C 174.196 0.01 . 505 57 57 GLY CA C 45.6 0.01 . 506 57 57 GLY N N 107.999 0.01 . 507 58 58 SER H H 8.016 0.01 . 508 58 58 SER HA H 4.209 0.01 . 509 58 58 SER HB2 H 3.651 0.01 . 510 58 58 SER HB3 H 3.614 0.01 . 511 58 58 SER C C 174.582 0.01 . 512 58 58 SER CA C 58.73 0.01 . 513 58 58 SER CB C 64.07 0.01 . 514 58 58 SER N N 115.126 0.01 . 515 59 59 GLU H H 8.435 0.01 . 516 59 59 GLU C C 175.837 0.01 . 517 59 59 GLU CA C 55.27 0.01 . 518 59 59 GLU CB C 28.62 0.01 . 519 59 59 GLU N N 119.746 0.01 . 520 60 60 TYR H H 7.732 0.01 . 521 60 60 TYR HA H 4.928 0.01 . 522 60 60 TYR HB2 H 2.443 0.01 . 523 60 60 TYR HB3 H 2.358 0.01 . 524 60 60 TYR HD1 H 6.84 0.01 . 525 60 60 TYR HD2 H 6.84 0.01 . 526 60 60 TYR HE1 H 6.651 0.01 . 527 60 60 TYR HE2 H 6.651 0.01 . 528 60 60 TYR C C 174.264 0.01 . 529 60 60 TYR CA C 57.13 0.01 . 530 60 60 TYR CB C 42.45 0.01 . 531 60 60 TYR CD1 C 130.668 0.01 . 532 60 60 TYR CE1 C 115.763 0.01 . 533 60 60 TYR N N 114.738 0.01 . 534 61 61 ALA H H 9.07 0.01 . 535 61 61 ALA HA H 4.554 0.01 . 536 61 61 ALA HB H 0.956 0.01 . 537 61 61 ALA CA C 48.17 0.01 . 538 61 61 ALA CB C 21.26 0.01 . 539 61 61 ALA N N 122.622 0.01 . 540 62 62 PRO HA H 4.565 0.01 . 541 62 62 PRO HB2 H 1.626 0.01 . 542 62 62 PRO HB3 H 1.494 0.01 . 543 62 62 PRO HG2 H 2.163 0.01 . 544 62 62 PRO HG3 H 1.555 0.01 . 545 62 62 PRO HD2 H 2.975 0.01 . 546 62 62 PRO HD3 H 2.449 0.01 . 547 62 62 PRO C C 174.112 0.01 . 548 62 62 PRO CA C 62.27 0.01 . 549 62 62 PRO CB C 30.8 0.01 . 550 62 62 PRO CG C 28.069 0.01 . 551 62 62 PRO CD C 49.69 0.01 . 552 63 63 THR H H 8.545 0.01 . 553 63 63 THR HA H 5.546 0.01 . 554 63 63 THR HB H 4.278 0.01 . 555 63 63 THR HG2 H 1.072 0.01 . 556 63 63 THR C C 172.855 0.01 . 557 63 63 THR CA C 60.48 0.01 . 558 63 63 THR CB C 73.42 0.01 . 559 63 63 THR CG2 C 22.789 0.01 . 560 63 63 THR N N 116.92 0.01 . 561 64 64 TYR H H 9.909 0.01 . 562 64 64 TYR C C 170.694 0.01 . 563 64 64 TYR CA C 55.79 0.01 . 564 64 64 TYR CB C 42.61 0.01 . 565 64 64 TYR N N 118.754 0.01 . 566 65 65 GLU H H 7.812 0.01 . 567 65 65 GLU HA H 4.053 0.01 . 568 65 65 GLU HB2 H 0.921 0.01 . 569 65 65 GLU HB3 H -0.647 0.01 . 570 65 65 GLU HG2 H 2.095 0.01 . 571 65 65 GLU HG3 H 0.673 0.01 . 572 65 65 GLU C C 175.823 0.01 . 573 65 65 GLU CA C 52.31 0.01 . 574 65 65 GLU CB C 30.23 0.01 . 575 65 65 GLU CG C 31.994 0.01 . 576 65 65 GLU N N 121.754 0.01 . 577 66 66 ASP H H 8.245 0.01 . 578 66 66 ASP HA H 5.112 0.01 . 579 66 66 ASP HB2 H 2.521 0.01 . 580 66 66 ASP HB3 H 3.262 0.01 . 581 66 66 ASP C C 177.262 0.01 . 582 66 66 ASP CA C 51.85 0.01 . 583 66 66 ASP CB C 40.69 0.01 . 584 66 66 ASP N N 125.138 0.01 . 585 67 67 LYS H H 8.102 0.01 . 586 67 67 LYS C C 176.46 0.01 . 587 67 67 LYS CA C 58.97 0.01 . 588 67 67 LYS CB C 32.29 0.01 . 589 67 67 LYS N N 117.94 0.01 . 590 68 68 ASP H H 7.66 0.01 . 591 68 68 ASP HA H 4.559 0.01 . 592 68 68 ASP HB2 H 2.826 0.01 . 593 68 68 ASP HB3 H 2.609 0.01 . 594 68 68 ASP C C 175.211 0.01 . 595 68 68 ASP CA C 53.52 0.01 . 596 68 68 ASP CB C 39.04 0.01 . 597 68 68 ASP N N 116.739 0.01 . 598 69 69 GLY H H 7.786 0.01 . 599 69 69 GLY HA2 H 3.636 0.01 . 600 69 69 GLY HA3 H 4.017 0.01 . 601 69 69 GLY C C 173.494 0.01 . 602 69 69 GLY CA C 45.18 0.01 . 603 69 69 GLY N N 107.127 0.01 . 604 70 70 ASP H H 7.57 0.01 . 605 70 70 ASP HA H 4.687 0.01 . 606 70 70 ASP HB2 H 2.453 0.01 . 607 70 70 ASP HB3 H 2.612 0.01 . 608 70 70 ASP C C 173.815 0.01 . 609 70 70 ASP CA C 52.94 0.01 . 610 70 70 ASP CB C 40.24 0.01 . 611 70 70 ASP N N 118.511 0.01 . 612 71 71 TRP H H 8.422 0.01 . 613 71 71 TRP HA H 5.013 0.01 . 614 71 71 TRP HB2 H 2.794 0.01 . 615 71 71 TRP HB3 H 2.793 0.01 . 616 71 71 TRP HD1 H 7.153 0.01 . 617 71 71 TRP HE1 H 9.881 0.01 . 618 71 71 TRP HE3 H 6.627 0.01 . 619 71 71 TRP HZ2 H 7.139 0.01 . 620 71 71 TRP C C 176.124 0.01 . 621 71 71 TRP CA C 56.78 0.01 . 622 71 71 TRP CB C 30.35 0.01 . 623 71 71 TRP CD1 C 124.93 0.01 . 624 71 71 TRP CE3 C 119.866 0.01 . 625 71 71 TRP CZ2 C 111.755 0.01 . 626 71 71 TRP N N 122.005 0.01 . 627 71 71 TRP NE1 N 129.041 0.01 . 628 72 72 MET H H 8.971 0.01 . 629 72 72 MET HA H 4.606 0.01 . 630 72 72 MET HB2 H 1.982 0.01 . 631 72 72 MET HB3 H 1.038 0.01 . 632 72 72 MET HG2 H 2.107 0.01 . 633 72 72 MET HG3 H 2.106 0.01 . 634 72 72 MET HE H 1.727 0.01 . 635 72 72 MET C C 175.077 0.01 . 636 72 72 MET CA C 54.08 0.01 . 637 72 72 MET CB C 36.31 0.01 . 638 72 72 MET CG C 32.728 0.01 . 639 72 72 MET CE C 17.598 0.01 . 640 72 72 MET N N 121.761 0.01 . 641 73 73 LEU H H 8.232 0.01 . 642 73 73 LEU HA H 4.476 0.01 . 643 73 73 LEU HB2 H 1.812 0.01 . 644 73 73 LEU HB3 H 1.409 0.01 . 645 73 73 LEU HG H 1.768 0.01 . 646 73 73 LEU HD1 H 1.012 0.01 . 647 73 73 LEU HD2 H 0.868 0.01 . 648 73 73 LEU C C 177.423 0.01 . 649 73 73 LEU CA C 55.43 0.01 . 650 73 73 LEU CB C 42.99 0.01 . 651 73 73 LEU CG C 27.279 0.01 . 652 73 73 LEU CD1 C 26.567 0.01 . 653 73 73 LEU CD2 C 23.948 0.01 . 654 73 73 LEU N N 119.378 0.01 . 655 74 74 VAL H H 8.015 0.01 . 656 74 74 VAL HA H 3.416 0.01 . 657 74 74 VAL HB H 1.691 0.01 . 658 74 74 VAL HG1 H 0.802 0.01 . 659 74 74 VAL HG2 H 0.379 0.01 . 660 74 74 VAL C C 175.199 0.01 . 661 74 74 VAL CA C 65.25 0.01 . 662 74 74 VAL CB C 31.93 0.01 . 663 74 74 VAL CG1 C 24.387 0.01 . 664 74 74 VAL CG2 C 22.344 0.01 . 665 74 74 VAL N N 121.624 0.01 . 666 75 75 GLY H H 8.337 0.01 . 667 75 75 GLY HA2 H 1.628 0.01 . 668 75 75 GLY HA3 H 3.241 0.01 . 669 75 75 GLY C C 173.65 0.01 . 670 75 75 GLY CA C 43.02 0.01 . 671 75 75 GLY N N 116.749 0.01 . 672 76 76 ASP H H 7.673 0.01 . 673 76 76 ASP HA H 4.315 0.01 . 674 76 76 ASP HB2 H 2.839 0.01 . 675 76 76 ASP HB3 H 2.838 0.01 . 676 76 76 ASP C C 174.609 0.01 . 677 76 76 ASP CA C 55.67 0.01 . 678 76 76 ASP CB C 40.16 0.01 . 679 76 76 ASP N N 118.899 0.01 . 680 77 77 VAL H H 7.228 0.01 . 681 77 77 VAL HA H 4.886 0.01 . 682 77 77 VAL HB H 2.339 0.01 . 683 77 77 VAL HG1 H 0.866 0.01 . 684 77 77 VAL HG2 H 0.779 0.01 . 685 77 77 VAL C C 176.924 0.01 . 686 77 77 VAL CA C 58.41 0.01 . 687 77 77 VAL CB C 33.272 0.01 . 688 77 77 VAL CG1 C 21.677 0.01 . 689 77 77 VAL CG2 C 18.2 0.01 . 690 77 77 VAL N N 111.126 0.01 . 691 78 78 PRO HA H 4.585 0.01 . 692 78 78 PRO HB2 H 2.497 0.01 . 693 78 78 PRO HB3 H 1.861 0.01 . 694 78 78 PRO HG2 H 2.093 0.01 . 695 78 78 PRO HG3 H 1.972 0.01 . 696 78 78 PRO HD2 H 3.859 0.01 . 697 78 78 PRO HD3 H 3.623 0.01 . 698 78 78 PRO CA C 64.063 0.01 . 699 78 78 PRO CB C 32.834 0.01 . 700 78 78 PRO CG C 28.596 0.01 . 701 78 78 PRO CD C 51.724 0.01 . 702 79 79 TRP H H 9.236 0.01 . 703 79 79 TRP HA H 3.917 0.01 . 704 79 79 TRP HB2 H 3.02 0.01 . 705 79 79 TRP HB3 H 2.903 0.01 . 706 79 79 TRP HD1 H 6.936 0.01 . 707 79 79 TRP HE1 H 9.852 0.01 . 708 79 79 TRP HE3 H 6.827 0.01 . 709 79 79 TRP HZ2 H 7.549 0.01 . 710 79 79 TRP HZ3 H 6.183 0.01 . 711 79 79 TRP C C 176.301 0.01 . 712 79 79 TRP CA C 61.007 0.01 . 713 79 79 TRP CB C 30.04 0.01 . 714 79 79 TRP CD1 C 124.494 0.01 . 715 79 79 TRP CE3 C 119.62 0.01 . 716 79 79 TRP CZ2 C 112.984 0.01 . 717 79 79 TRP CZ3 C 118.543 0.01 . 718 79 79 TRP N N 125.757 0.01 . 719 79 79 TRP NE1 N 129.504 0.01 . 720 80 80 ASP H H 8.958 0.01 . 721 80 80 ASP HA H 3.996 0.01 . 722 80 80 ASP HB2 H 2.721 0.01 . 723 80 80 ASP HB3 H 2.771 0.01 . 724 80 80 ASP C C 177.23 0.01 . 725 80 80 ASP CA C 56.47 0.01 . 726 80 80 ASP CB C 37.68 0.01 . 727 80 80 ASP N N 112.754 0.01 . 728 81 81 MET H H 7.184 0.01 . 729 81 81 MET HA H 4.148 0.01 . 730 81 81 MET HB2 H 2.017 0.01 . 731 81 81 MET HB3 H 1.963 0.01 . 732 81 81 MET HG2 H 2.469 0.01 . 733 81 81 MET HG3 H 2.382 0.01 . 734 81 81 MET HE H 1.983 0.01 . 735 81 81 MET C C 177.854 0.01 . 736 81 81 MET CA C 57.07 0.01 . 737 81 81 MET CB C 32.96 0.01 . 738 81 81 MET CG C 32.52 0.01 . 739 81 81 MET CE C 17.43 0.01 . 740 81 81 MET N N 117.746 0.01 . 741 82 82 PHE H H 7.838 0.01 . 742 82 82 PHE HA H 3.635 0.01 . 743 82 82 PHE HB2 H 2.859 0.01 . 744 82 82 PHE HB3 H 2.726 0.01 . 745 82 82 PHE HD1 H 5.791 0.01 . 746 82 82 PHE HD2 H 5.791 0.01 . 747 82 82 PHE HE1 H 6.301 0.01 . 748 82 82 PHE HE2 H 6.301 0.01 . 749 82 82 PHE HZ H 6.696 0.01 . 750 82 82 PHE C C 176.468 0.01 . 751 82 82 PHE CA C 60.5 0.01 . 752 82 82 PHE CB C 40.44 0.01 . 753 82 82 PHE CD2 C 129.89 0.01 . 754 82 82 PHE CE2 C 128.2 0.01 . 755 82 82 PHE CZ C 125.5 0.01 . 756 82 82 PHE N N 124.743 0.01 . 757 83 83 VAL H H 7.598 0.01 . 758 83 83 VAL HA H 2.663 0.01 . 759 83 83 VAL HB H 1.358 0.01 . 760 83 83 VAL HG1 H 0.266 0.01 . 761 83 83 VAL HG2 H 0.22 0.01 . 762 83 83 VAL C C 176.42 0.01 . 763 83 83 VAL CA C 65.57 0.01 . 764 83 83 VAL CB C 31.36 0.01 . 765 83 83 VAL CG1 C 21.912 0.01 . 766 83 83 VAL CG2 C 21.523 0.01 . 767 83 83 VAL N N 114.749 0.01 . 768 84 84 THR H H 6.605 0.01 . 769 84 84 THR HA H 3.992 0.01 . 770 84 84 THR HB H 4.144 0.01 . 771 84 84 THR HG2 H 1.007 0.01 . 772 84 84 THR C C 175.046 0.01 . 773 84 84 THR CA C 62.5 0.01 . 774 84 84 THR CB C 69.36 0.01 . 775 84 84 THR CG2 C 22.342 0.01 . 776 84 84 THR N N 105.375 0.01 . 777 85 85 SER H H 7.266 0.01 . 778 85 85 SER HA H 4.357 0.01 . 779 85 85 SER HB2 H 3.746 0.01 . 780 85 85 SER HB3 H 3.823 0.01 . 781 85 85 SER C C 173.634 0.01 . 782 85 85 SER CA C 58.96 0.01 . 783 85 85 SER CB C 65.82 0.01 . 784 85 85 SER N N 115.125 0.01 . 785 86 86 CYS H H 7.431 0.01 . 786 86 86 CYS HA H 3.971 0.01 . 787 86 86 CYS HB2 H 1.804 0.01 . 788 86 86 CYS HB3 H 1.418 0.01 . 789 86 86 CYS C C 174.204 0.01 . 790 86 86 CYS CA C 60.17 0.01 . 791 86 86 CYS CB C 26.89 0.01 . 792 86 86 CYS N N 120.627 0.01 . 793 87 87 LYS H H 9.219 0.01 . 794 87 87 LYS HA H 4.388 0.01 . 795 87 87 LYS HB2 H 1.533 0.01 . 796 87 87 LYS HB3 H 1.279 0.01 . 797 87 87 LYS HG2 H 1.146 0.01 . 798 87 87 LYS HG3 H 1.145 0.01 . 799 87 87 LYS HD2 H 1.533 0.01 . 800 87 87 LYS HD3 H 1.279 0.01 . 801 87 87 LYS HE2 H 2.741 0.01 . 802 87 87 LYS HE3 H 2.741 0.01 . 803 87 87 LYS C C 176.304 0.01 . 804 87 87 LYS CA C 56.04 0.01 . 805 87 87 LYS CB C 34.23 0.01 . 806 87 87 LYS CG C 24.389 0.01 . 807 87 87 LYS CD C 34.23 0.01 . 808 87 87 LYS CE C 43.499 0.01 . 809 87 87 LYS N N 126.351 0.01 . 810 88 88 ARG H H 7.431 0.01 . 811 88 88 ARG HA H 4.463 0.01 . 812 88 88 ARG HB2 H 1.837 0.01 . 813 88 88 ARG HB3 H 1.836 0.01 . 814 88 88 ARG HG2 H 1.538 0.01 . 815 88 88 ARG HG3 H 1.537 0.01 . 816 88 88 ARG HD2 H 3.264 0.01 . 817 88 88 ARG HD3 H 3.123 0.01 . 818 88 88 ARG HE H 7.323 0.01 . 819 88 88 ARG C C 173.271 0.01 . 820 88 88 ARG CA C 56.52 0.01 . 821 88 88 ARG CB C 33.65 0.01 . 822 88 88 ARG CG C 27.493 0.01 . 823 88 88 ARG CD C 43.895 0.01 . 824 88 88 ARG N N 116.76 0.01 . 825 88 88 ARG NE N 84.133 0.01 . 826 89 89 LEU H H 8.842 0.01 . 827 89 89 LEU HA H 5.474 0.01 . 828 89 89 LEU HB2 H 1.741 0.01 . 829 89 89 LEU HB3 H 1.471 0.01 . 830 89 89 LEU HG H 1.624 0.01 . 831 89 89 LEU HD1 H 1.006 0.01 . 832 89 89 LEU HD2 H 0.842 0.01 . 833 89 89 LEU C C 175.719 0.01 . 834 89 89 LEU CA C 55.24 0.01 . 835 89 89 LEU CB C 47.88 0.01 . 836 89 89 LEU CG C 28.744 0.01 . 837 89 89 LEU CD1 C 26.559 0.01 . 838 89 89 LEU CD2 C 27.801 0.01 . 839 89 89 LEU N N 122.992 0.01 . 840 90 90 ARG H H 9.211 0.01 . 841 90 90 ARG HA H 5.186 0.01 . 842 90 90 ARG HB2 H 1.528 0.01 . 843 90 90 ARG HB3 H 1.527 0.01 . 844 90 90 ARG HG2 H 1.289 0.01 . 845 90 90 ARG HG3 H 1.222 0.01 . 846 90 90 ARG HD2 H 2.472 0.01 . 847 90 90 ARG HD3 H 2.471 0.01 . 848 90 90 ARG C C 175.355 0.01 . 849 90 90 ARG CA C 55.47 0.01 . 850 90 90 ARG CB C 35.42 0.01 . 851 90 90 ARG CG C 29.838 0.01 . 852 90 90 ARG CD C 41.967 0.01 . 853 90 90 ARG N N 123.476 0.01 . 854 91 91 ILE H H 9.184 0.01 . 855 91 91 ILE HA H 4.199 0.01 . 856 91 91 ILE HB H 1.459 0.01 . 857 91 91 ILE HG13 H 0.524 0.01 . 858 91 91 ILE HG2 H 0.439 0.01 . 859 91 91 ILE HD1 H 0.252 0.01 . 860 91 91 ILE CA C 61.22 0.01 . 861 91 91 ILE CB C 36.86 0.01 . 862 91 91 ILE CG1 C 27.622 0.01 . 863 91 91 ILE CG2 C 19.009 0.01 . 864 91 91 ILE CD1 C 13.514 0.01 . 865 91 91 ILE N N 130.458 0.01 . 866 92 92 MET H H 8.292 0.01 . 867 92 92 MET HA H 4.533 0.01 . 868 92 92 MET HB2 H 1.853 0.01 . 869 92 92 MET HB3 H 1.713 0.01 . 870 92 92 MET HG2 H 2.217 0.01 . 871 92 92 MET HG3 H 1.884 0.01 . 872 92 92 MET HE H 1.609 0.01 . 873 92 92 MET C C 175.662 0.01 . 874 92 92 MET CA C 54.35 0.01 . 875 92 92 MET CB C 36.07 0.01 . 876 92 92 MET CG C 31.878 0.01 . 877 92 92 MET CE C 16.701 0.01 . 878 92 92 MET N N 126.564 0.01 . 879 93 93 LYS H H 8.687 0.01 . 880 93 93 LYS HA H 4.15 0.01 . 881 93 93 LYS HB2 H 1.693 0.01 . 882 93 93 LYS HB3 H 1.498 0.01 . 883 93 93 LYS HG2 H 1.183 0.01 . 884 93 93 LYS HG3 H 1.182 0.01 . 885 93 93 LYS HD2 H 1.439 0.01 . 886 93 93 LYS HD3 H 1.438 0.01 . 887 93 93 LYS HE2 H 2.786 0.01 . 888 93 93 LYS HE3 H 2.786 0.01 . 889 93 93 LYS C C 177.854 0.01 . 890 93 93 LYS CA C 57.13 0.01 . 891 93 93 LYS CB C 33.26 0.01 . 892 93 93 LYS CG C 25.838 0.01 . 893 93 93 LYS CD C 29.592 0.01 . 894 93 93 LYS CE C 42.356 0.01 . 895 93 93 LYS N N 123.239 0.01 . 896 94 94 GLY H H 8.391 0.01 . 897 94 94 GLY HA2 H 3.56 0.01 . 898 94 94 GLY HA3 H 3.773 0.01 . 899 94 94 GLY C C 175.089 0.01 . 900 94 94 GLY CA C 46.75 0.01 . 901 94 94 GLY N N 113.128 0.01 . 902 95 95 THR H H 7.876 0.01 . 903 95 95 THR HA H 3.991 0.01 . 904 95 95 THR HB H 4.053 0.01 . 905 95 95 THR HG2 H 1.054 0.01 . 906 95 95 THR C C 175.576 0.01 . 907 95 95 THR CA C 63.55 0.01 . 908 95 95 THR CB C 69.14 0.01 . 909 95 95 THR CG2 C 22.385 0.01 . 910 95 95 THR N N 111.87 0.01 . 911 96 96 GLU H H 7.65 0.01 . 912 96 96 GLU HA H 4.157 0.01 . 913 96 96 GLU HB2 H 1.879 0.01 . 914 96 96 GLU HB3 H 1.528 0.01 . 915 96 96 GLU C C 176.443 0.01 . 916 96 96 GLU CA C 56.71 0.01 . 917 96 96 GLU CB C 29.29 0.01 . 918 96 96 GLU N N 121.073 0.01 . 919 97 97 ALA H H 7.821 0.01 . 920 97 97 ALA HA H 4.088 0.01 . 921 97 97 ALA HB H 1.171 0.01 . 922 97 97 ALA C C 177.768 0.01 . 923 97 97 ALA CA C 53.06 0.01 . 924 97 97 ALA CB C 19.03 0.01 . 925 97 97 ALA N N 123.261 0.01 . 926 98 98 LYS H H 7.734 0.01 . 927 98 98 LYS HA H 4.045 0.01 . 928 98 98 LYS HB2 H 1.668 0.01 . 929 98 98 LYS HB3 H 1.667 0.01 . 930 98 98 LYS HG2 H 1.303 0.01 . 931 98 98 LYS HG3 H 1.274 0.01 . 932 98 98 LYS HD2 H 1.527 0.01 . 933 98 98 LYS HD3 H 1.526 0.01 . 934 98 98 LYS HE2 H 2.837 0.01 . 935 98 98 LYS HE3 H 2.837 0.01 . 936 98 98 LYS C C 177.403 0.01 . 937 98 98 LYS CA C 57.76 0.01 . 938 98 98 LYS CB C 33.15 0.01 . 939 98 98 LYS CG C 25.025 0.01 . 940 98 98 LYS CD C 29.553 0.01 . 941 98 98 LYS CE C 42.837 0.01 . 942 98 98 LYS N N 119.237 0.01 . 943 99 99 GLY H H 8.155 0.01 . 944 99 99 GLY HA2 H 3.763 0.01 . 945 99 99 GLY HA3 H 3.866 0.01 . 946 99 99 GLY C C 174.489 0.01 . 947 99 99 GLY CA C 45.77 0.01 . 948 99 99 GLY N N 108.866 0.01 . 949 100 100 LEU H H 7.724 0.01 . 950 100 100 LEU HA H 4.19 0.01 . 951 100 100 LEU HB2 H 1.637 0.01 . 952 100 100 LEU HB3 H 1.577 0.01 . 953 100 100 LEU HG H 1.495 0.01 . 954 100 100 LEU HD1 H 0.674 0.01 . 955 100 100 LEU HD2 H 0.7 0.01 . 956 100 100 LEU C C 178.026 0.01 . 957 100 100 LEU CA C 55.59 0.01 . 958 100 100 LEU CB C 42.39 0.01 . 959 100 100 LEU CG C 27.319 0.01 . 960 100 100 LEU CD1 C 23.648 0.01 . 961 100 100 LEU CD2 C 25.57 0.01 . 962 100 100 LEU N N 120.75 0.01 . 963 101 101 GLY H H 8.344 0.01 . 964 101 101 GLY HA2 H 3.89 0.01 . 965 101 101 GLY HA3 H 3.891 0.01 . 966 101 101 GLY C C 174.239 0.01 . 967 101 101 GLY CA C 45.8 0.01 . 968 101 101 GLY N N 108.889 0.01 . 969 102 102 CYS H H 8.117 0.01 . 970 102 102 CYS HA H 4.428 0.01 . 971 102 102 CYS HB2 H 2.788 0.01 . 972 102 102 CYS HB3 H 2.787 0.01 . 973 102 102 CYS C C 175.049 0.01 . 974 102 102 CYS CA C 58.97 0.01 . 975 102 102 CYS CB C 28.5 0.01 . 976 102 102 CYS N N 117.967 0.01 . 977 103 103 GLY H H 8.446 0.01 . 978 103 103 GLY HA2 H 3.886 0.01 . 979 103 103 GLY HA3 H 3.887 0.01 . 980 103 103 GLY C C 174.261 0.01 . 981 103 103 GLY CA C 45.71 0.01 . 982 103 103 GLY N N 111.119 0.01 . 983 104 104 VAL H H 7.977 0.01 . 984 104 104 VAL HA H 3.975 0.01 . 985 104 104 VAL HB H 1.955 0.01 . 986 104 104 VAL HG1 H 0.783 0.01 . 987 104 104 VAL HG2 H 0.783 0.01 . 988 104 104 VAL C C 176.919 0.01 . 989 104 104 VAL CA C 62.97 0.01 . 990 104 104 VAL CB C 32.77 0.01 . 991 104 104 VAL CG1 C 21.446 0.01 . 992 104 104 VAL CG2 C 20.652 0.01 . 993 104 104 VAL N N 119.247 0.01 . 994 105 105 GLY H H 8.468 0.01 . 995 105 105 GLY HA2 H 3.854 0.01 . 996 105 105 GLY HA3 H 3.965 0.01 . 997 105 105 GLY C C 173.942 0.01 . 998 105 105 GLY CA C 45.57 0.01 . 999 105 105 GLY N N 112.295 0.01 . 1000 106 106 SER H H 7.861 0.01 . 1001 106 106 SER HA H 4.474 0.01 . 1002 106 106 SER HB2 H 3.868 0.01 . 1003 106 106 SER HB3 H 4.008 0.01 . 1004 106 106 SER CA C 57.73 0.01 . 1005 106 106 SER CB C 65.1 0.01 . 1006 106 106 SER N N 114.624 0.01 . 1007 107 107 HIS H H 8.925 0.01 . 1008 107 107 HIS HA H 3.921 0.01 . 1009 107 107 HIS HB2 H 1.918 0.01 . 1010 107 107 HIS HB3 H 1.800 0.01 . 1011 107 107 HIS HD2 H 7.725 0.01 . 1012 107 107 HIS HE1 H 6.828 0.01 . 1013 107 107 HIS CA C 58.154 0.01 . 1014 107 107 HIS N N 126.528 0.01 . stop_ save_