data_15437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment, structure, and dynamics of de novo designed protein S836 ; _BMRB_accession_number 15437 _BMRB_flat_file_name bmr15437.str _Entry_type original _Submission_date 2007-08-16 _Accession_date 2007-08-16 _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 Go Abigail . . 2 Kim Seho . . 3 Baum Jean S. . 4 Hecht Michael H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 2 T2_relaxation 2 heteronucl_NOE 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 623 "13C chemical shifts" 414 "15N chemical shifts" 121 "T1 relaxation values" 198 "T2 relaxation values" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-12 update BMRB 'complete entry citation' 2008-01-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5687 'sibling protein S824' stop_ save_ ############################# # Citation for this entry # ############################# save_sequential_assignment _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of S836: a de novo protein from a designed superfamily' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636868 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Go Abigail . . 2 Kim Seho . . 3 Hecht Michael . . 4 Baum Jean . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 213 _Page_last 215 _Year 2007 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_structure_and_dynamics _Saveframe_category citation _Citation_full . _Citation_title 'Structure and Dynamics of Proteins from Designed Combinatorial Libraries' _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 Go Abigail . . 2 Kim Seho . . 3 Baum Jean S. . 4 Hecht Michael H. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S836 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S836 monomer' $S836 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_S836 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S836 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'de novo designed protein' stop_ _Details 'Ambiguous conformational states: Y2, Q24, and N84 register possible alternate alpha carbon chemical shifts' ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MYGKLNDLLEDLQEVLKHVN QHWQGGQKNMNKVDHHLQNV IEDIHDFMQGGGSGGKLQEM MKEFQQVLDEIKQQLQGGDN SLHNVHENIKEIFHHLEELV HR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 GLY 4 LYS 5 LEU 6 ASN 7 ASP 8 LEU 9 LEU 10 GLU 11 ASP 12 LEU 13 GLN 14 GLU 15 VAL 16 LEU 17 LYS 18 HIS 19 VAL 20 ASN 21 GLN 22 HIS 23 TRP 24 GLN 25 GLY 26 GLY 27 GLN 28 LYS 29 ASN 30 MET 31 ASN 32 LYS 33 VAL 34 ASP 35 HIS 36 HIS 37 LEU 38 GLN 39 ASN 40 VAL 41 ILE 42 GLU 43 ASP 44 ILE 45 HIS 46 ASP 47 PHE 48 MET 49 GLN 50 GLY 51 GLY 52 GLY 53 SER 54 GLY 55 GLY 56 LYS 57 LEU 58 GLN 59 GLU 60 MET 61 MET 62 LYS 63 GLU 64 PHE 65 GLN 66 GLN 67 VAL 68 LEU 69 ASP 70 GLU 71 ILE 72 LYS 73 GLN 74 GLN 75 LEU 76 GLN 77 GLY 78 GLY 79 ASP 80 ASN 81 SER 82 LEU 83 HIS 84 ASN 85 VAL 86 HIS 87 GLU 88 ASN 89 ILE 90 LYS 91 GLU 92 ILE 93 PHE 94 HIS 95 HIS 96 LEU 97 GLU 98 GLU 99 LEU 100 VAL 101 HIS 102 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2JUA "Assignment, Structure, And Dynamics Of De Novo Designed Protein S836" 100.00 102 100.00 100.00 1.36e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S836 . . . . . . 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 $S836 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pet3A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S836 . mM 1 2 [U-15N] D2O 10 % . . [U-2H] 'acetic acid - sodium acetate' 50 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S836 2 mM '[U-13C; U-15N]' D2O 10 % [U-2H] 'acetic acid - sodium acetate' 50 mM [U-13C] stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_AQUA _Saveframe_category software _Name AQUA _Version . loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task validation stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task validation stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structural visualization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_(HCA)CO(CA)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _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 temperature 298 . K pH 4 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'S836 monomer' _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 MET HA H 4.01 0.02 1 2 1 1 MET HB2 H 2.019 0.02 2 3 1 1 MET HB3 H 2.019 0.02 2 4 1 1 MET HG2 H 2.422 0.02 2 5 1 1 MET HG3 H 2.422 0.02 2 6 1 1 MET C C 172 0.2 1 7 1 1 MET CA C 55.09 0.2 1 8 1 1 MET CB C 32.98 0.2 1 9 1 1 MET CG C 30.8 0.2 1 10 2 2 TYR H H 8.688 0.02 1 11 2 2 TYR HA H 4.737 0.02 1 12 2 2 TYR HB2 H 3.017 0.02 2 13 2 2 TYR HB3 H 2.961 0.02 2 14 2 2 TYR HD1 H 7.038 0.02 3 15 2 2 TYR HD2 H 7.038 0.02 3 16 2 2 TYR C C 175.9 0.2 1 17 2 2 TYR CA C 57.92 0.2 1 18 2 2 TYR CB C 38.34 0.2 1 19 2 2 TYR N N 122.1 0.2 1 20 3 3 GLY H H 8.434 0.02 1 21 3 3 GLY HA2 H 3.909 0.02 2 22 3 3 GLY HA3 H 3.841 0.02 2 23 3 3 GLY C C 174.3 0.2 1 24 3 3 GLY CA C 46.05 0.2 1 25 3 3 GLY N N 111.1 0.2 1 26 4 4 LYS H H 8.06 0.02 1 27 4 4 LYS HA H 4.297 0.02 1 28 4 4 LYS HB2 H 1.843 0.02 2 29 4 4 LYS HB3 H 1.843 0.02 2 30 4 4 LYS HD2 H 1.69 0.02 2 31 4 4 LYS HD3 H 1.69 0.02 2 32 4 4 LYS HE2 H 2.932 0.02 2 33 4 4 LYS HE3 H 2.932 0.02 2 34 4 4 LYS HG2 H 1.409 0.02 2 35 4 4 LYS HG3 H 1.409 0.02 2 36 4 4 LYS C C 178 0.2 1 37 4 4 LYS CA C 56.93 0.2 1 38 4 4 LYS CB C 32.68 0.2 1 39 4 4 LYS CD C 28.83 0.2 1 40 4 4 LYS CE C 42.07 0.2 1 41 4 4 LYS CG C 24.99 0.2 1 42 4 4 LYS N N 119.5 0.2 1 43 5 5 LEU H H 8.243 0.02 1 44 5 5 LEU HA H 3.947 0.02 1 45 5 5 LEU HB2 H 1.625 0.02 2 46 5 5 LEU HB3 H 1.625 0.02 2 47 5 5 LEU HD1 H 0.827 0.02 2 48 5 5 LEU HD2 H 0.8134 0.02 2 49 5 5 LEU HG H 1.602 0.02 1 50 5 5 LEU C C 177.9 0.2 1 51 5 5 LEU CA C 57.93 0.2 1 52 5 5 LEU CB C 41.62 0.2 1 53 5 5 LEU CD1 C 24.89 0.2 2 54 5 5 LEU CD2 C 24.89 0.2 2 55 5 5 LEU CG C 27.18 0.2 1 56 5 5 LEU N N 120.8 0.2 1 57 6 6 ASN H H 8.256 0.02 1 58 6 6 ASN HA H 4.252 0.02 1 59 6 6 ASN HB2 H 2.753 0.02 2 60 6 6 ASN HB3 H 2.675 0.02 2 61 6 6 ASN HD21 H 7.603 0.02 2 62 6 6 ASN HD22 H 6.773 0.02 2 63 6 6 ASN C C 177.3 0.2 1 64 6 6 ASN CA C 56.9 0.2 1 65 6 6 ASN CB C 38.2 0.2 1 66 6 6 ASN N N 116.2 0.2 1 67 6 6 ASN ND2 N 112.4 0.2 1 68 7 7 ASP H H 7.699 0.02 1 69 7 7 ASP HA H 4.32 0.02 1 70 7 7 ASP HB2 H 2.73 0.02 2 71 7 7 ASP HB3 H 2.73 0.02 2 72 7 7 ASP C C 178 0.2 1 73 7 7 ASP CA C 56.98 0.2 1 74 7 7 ASP CB C 39.87 0.2 1 75 7 7 ASP N N 119.1 0.2 1 76 8 8 LEU H H 7.58 0.02 1 77 8 8 LEU HA H 4.091 0.02 1 78 8 8 LEU HB2 H 1.782 0.02 2 79 8 8 LEU HB3 H 1.523 0.02 2 80 8 8 LEU HD1 H 0.7764 0.02 2 81 8 8 LEU HD2 H 0.7977 0.02 2 82 8 8 LEU HG H 1.686 0.02 1 83 8 8 LEU C C 178.8 0.2 1 84 8 8 LEU CA C 57.79 0.2 1 85 8 8 LEU CB C 41.88 0.2 1 86 8 8 LEU CD1 C 25.81 0.2 2 87 8 8 LEU CD2 C 24.53 0.2 2 88 8 8 LEU CG C 27.16 0.2 1 89 8 8 LEU N N 120.4 0.2 1 90 9 9 LEU H H 8.125 0.02 1 91 9 9 LEU HA H 3.891 0.02 1 92 9 9 LEU HB2 H 1.813 0.02 2 93 9 9 LEU HB3 H 1.564 0.02 2 94 9 9 LEU HD1 H 0.7846 0.02 2 95 9 9 LEU HD2 H 0.6922 0.02 2 96 9 9 LEU HG H 1.647 0.02 1 97 9 9 LEU C C 178.9 0.2 1 98 9 9 LEU CA C 58.35 0.2 1 99 9 9 LEU CB C 41.51 0.2 1 100 9 9 LEU CD1 C 24.52 0.2 2 101 9 9 LEU CD2 C 23.34 0.2 2 102 9 9 LEU CG C 26.06 0.2 1 103 9 9 LEU N N 118.9 0.2 1 104 10 10 GLU H H 8.011 0.02 1 105 10 10 GLU HA H 4.072 0.02 1 106 10 10 GLU HB2 H 2.153 0.02 2 107 10 10 GLU HB3 H 2.153 0.02 2 108 10 10 GLU HG2 H 2.467 0.02 2 109 10 10 GLU HG3 H 2.467 0.02 2 110 10 10 GLU C C 179 0.2 1 111 10 10 GLU CA C 59.09 0.2 1 112 10 10 GLU CB C 27.91 0.2 1 113 10 10 GLU CG C 34 0.2 1 114 10 10 GLU N N 119.3 0.2 1 115 11 11 ASP H H 8.128 0.02 1 116 11 11 ASP HA H 4.383 0.02 1 117 11 11 ASP HB2 H 3.036 0.02 2 118 11 11 ASP HB3 H 2.712 0.02 2 119 11 11 ASP C C 178.5 0.2 1 120 11 11 ASP CA C 56.58 0.2 1 121 11 11 ASP CB C 38.6 0.2 1 122 11 11 ASP N N 119.6 0.2 1 123 12 12 LEU H H 8.394 0.02 1 124 12 12 LEU HA H 3.923 0.02 1 125 12 12 LEU HB2 H 1.796 0.02 2 126 12 12 LEU HB3 H 1.553 0.02 2 127 12 12 LEU HD1 H 0.6961 0.02 2 128 12 12 LEU HD2 H 0.5374 0.02 2 129 12 12 LEU HG H 1.594 0.02 1 130 12 12 LEU C C 178.2 0.2 1 131 12 12 LEU CA C 57.88 0.2 1 132 12 12 LEU CB C 41.85 0.2 1 133 12 12 LEU CD1 C 24.98 0.2 2 134 12 12 LEU CD2 C 24.36 0.2 2 135 12 12 LEU CG C 27.05 0.2 1 136 12 12 LEU N N 120.5 0.2 1 137 13 13 GLN H H 8.371 0.02 1 138 13 13 GLN HA H 3.879 0.02 1 139 13 13 GLN HB2 H 2.275 0.02 2 140 13 13 GLN HB3 H 2.109 0.02 2 141 13 13 GLN HE21 H 7.133 0.02 2 142 13 13 GLN HE22 H 6.81 0.02 2 143 13 13 GLN HG2 H 2.297 0.02 2 144 13 13 GLN HG3 H 2.297 0.02 2 145 13 13 GLN C C 178.6 0.2 1 146 13 13 GLN CA C 59.57 0.2 1 147 13 13 GLN CB C 28.44 0.2 1 148 13 13 GLN CG C 34.45 0.2 1 149 13 13 GLN N N 118.4 0.2 1 150 13 13 GLN NE2 N 109.8 0.2 1 151 14 14 GLU H H 7.913 0.02 1 152 14 14 GLU HA H 4.021 0.02 1 153 14 14 GLU HB2 H 2.222 0.02 2 154 14 14 GLU HB3 H 2.125 0.02 2 155 14 14 GLU HG2 H 2.429 0.02 2 156 14 14 GLU HG3 H 2.429 0.02 2 157 14 14 GLU C C 179 0.2 1 158 14 14 GLU CA C 59.03 0.2 1 159 14 14 GLU CB C 28.72 0.2 1 160 14 14 GLU CG C 34.86 0.2 1 161 14 14 GLU N N 119.1 0.2 1 162 15 15 VAL H H 7.991 0.02 1 163 15 15 VAL HA H 3.696 0.02 1 164 15 15 VAL HB H 2.222 0.02 1 165 15 15 VAL HG1 H 1.034 0.02 2 166 15 15 VAL HG2 H 0.8971 0.02 2 167 15 15 VAL C C 178.3 0.2 1 168 15 15 VAL CA C 66.64 0.2 1 169 15 15 VAL CB C 31.47 0.2 1 170 15 15 VAL CG1 C 23.14 0.2 2 171 15 15 VAL CG2 C 22.03 0.2 2 172 15 15 VAL N N 120.3 0.2 1 173 16 16 LEU H H 8.172 0.02 1 174 16 16 LEU HA H 3.876 0.02 1 175 16 16 LEU HB2 H 1.668 0.02 2 176 16 16 LEU HB3 H 1.634 0.02 2 177 16 16 LEU HD1 H 0.7635 0.02 2 178 16 16 LEU HD2 H 0.7451 0.02 2 179 16 16 LEU HG H 2.09 0.02 1 180 16 16 LEU C C 178.4 0.2 1 181 16 16 LEU CA C 58.05 0.2 1 182 16 16 LEU CB C 41.42 0.2 1 183 16 16 LEU CD1 C 25.14 0.2 2 184 16 16 LEU CD2 C 24.2 0.2 2 185 16 16 LEU CG C 26.92 0.2 1 186 16 16 LEU N N 119.7 0.2 1 187 17 17 LYS H H 7.755 0.02 1 188 17 17 LYS HA H 3.951 0.02 1 189 17 17 LYS HB2 H 1.78 0.02 2 190 17 17 LYS HB3 H 1.78 0.02 2 191 17 17 LYS HD2 H 1.587 0.02 2 192 17 17 LYS HD3 H 1.587 0.02 2 193 17 17 LYS HE2 H 2.845 0.02 2 194 17 17 LYS HE3 H 2.845 0.02 2 195 17 17 LYS HG2 H 1.295 0.02 2 196 17 17 LYS HG3 H 1.539 0.02 2 197 17 17 LYS C C 178.8 0.2 1 198 17 17 LYS CA C 59.47 0.2 1 199 17 17 LYS CB C 32.35 0.2 1 200 17 17 LYS CD C 29.47 0.2 1 201 17 17 LYS CE C 41.99 0.2 1 202 17 17 LYS CG C 25.35 0.2 1 203 17 17 LYS N N 117.8 0.2 1 204 18 18 HIS H H 7.847 0.02 1 205 18 18 HIS HA H 4.549 0.02 1 206 18 18 HIS HB2 H 3.38 0.02 2 207 18 18 HIS HB3 H 3.322 0.02 2 208 18 18 HIS HD2 H 7.276 0.02 1 209 18 18 HIS C C 177.2 0.2 1 210 18 18 HIS CA C 57.87 0.2 1 211 18 18 HIS CB C 28.73 0.2 1 212 18 18 HIS N N 116.2 0.2 1 213 19 19 VAL H H 8.415 0.02 1 214 19 19 VAL HA H 3.746 0.02 1 215 19 19 VAL HB H 2.178 0.02 1 216 19 19 VAL HG1 H 0.968 0.02 2 217 19 19 VAL HG2 H 0.758 0.02 2 218 19 19 VAL CA C 65.85 0.2 1 219 19 19 VAL CB C 31.6 0.2 1 220 19 19 VAL CG1 C 22.97 0.2 2 221 19 19 VAL CG2 C 21.31 0.2 2 222 20 20 ASN H H 8.041 0.02 1 223 20 20 ASN HA H 4.545 0.02 1 224 20 20 ASN HB2 H 2.743 0.02 2 225 20 20 ASN HB3 H 2.818 0.02 2 226 20 20 ASN HD21 H 7.56 0.02 2 227 20 20 ASN HD22 H 6.81 0.02 2 228 20 20 ASN C C 176.9 0.2 1 229 20 20 ASN CA C 55.07 0.2 1 230 20 20 ASN CB C 38.27 0.2 1 231 20 20 ASN N N 117.9 0.2 1 232 20 20 ASN ND2 N 111.3 0.2 1 233 21 21 GLN H H 7.887 0.02 1 234 21 21 GLN HA H 4.096 0.02 1 235 21 21 GLN HB2 H 1.99 0.02 2 236 21 21 GLN HB3 H 1.887 0.02 2 237 21 21 GLN HE21 H 7.413 0.02 2 238 21 21 GLN HE22 H 6.808 0.02 2 239 21 21 GLN HG2 H 2.385 0.02 2 240 21 21 GLN HG3 H 2.214 0.02 2 241 21 21 GLN C C 176.9 0.2 1 242 21 21 GLN CA C 57.51 0.2 1 243 21 21 GLN CB C 29.1 0.2 1 244 21 21 GLN CG C 33.86 0.2 1 245 21 21 GLN N N 117.9 0.2 1 246 21 21 GLN NE2 N 111.4 0.2 1 247 22 22 HIS H H 7.887 0.02 1 248 22 22 HIS HA H 4.679 0.02 1 249 22 22 HIS HB2 H 3.33 0.02 2 250 22 22 HIS HB3 H 3.003 0.02 2 251 22 22 HIS HD2 H 7.104 0.02 1 252 22 22 HIS C C 174.3 0.2 1 253 22 22 HIS CA C 55.77 0.2 1 254 22 22 HIS CB C 28.63 0.2 1 255 22 22 HIS N N 116.1 0.2 1 256 23 23 TRP H H 7.929 0.02 1 257 23 23 TRP HA H 4.542 0.02 1 258 23 23 TRP HB2 H 3.395 0.02 2 259 23 23 TRP HB3 H 3.22 0.02 2 260 23 23 TRP HD1 H 7.078 0.02 1 261 23 23 TRP HE1 H 9.973 0.02 1 262 23 23 TRP HE3 H 7.599 0.02 1 263 23 23 TRP HZ2 H 7.259 0.02 1 264 23 23 TRP C C 176.6 0.2 1 265 23 23 TRP CA C 58.02 0.2 1 266 23 23 TRP CB C 29.7 0.2 1 267 23 23 TRP N N 122 0.2 1 268 23 23 TRP NE1 N 128.7 0.2 1 269 24 24 GLN H H 8.258 0.02 1 270 24 24 GLN HA H 4.329 0.02 1 271 24 24 GLN HB2 H 1.822 0.02 2 272 24 24 GLN HB3 H 2.045 0.02 2 273 24 24 GLN HE21 H 7.312 0.02 2 274 24 24 GLN HE22 H 6.761 0.02 2 275 24 24 GLN HG2 H 2.245 0.02 2 276 24 24 GLN HG3 H 2.245 0.02 2 277 24 24 GLN C C 176.2 0.2 1 278 24 24 GLN CA C 55.96 0.2 1 279 24 24 GLN CB C 29.44 0.2 1 280 24 24 GLN CG C 33.72 0.2 1 281 24 24 GLN N N 123.8 0.2 1 282 24 24 GLN NE2 N 112 0.2 1 283 25 25 GLY H H 7.47 0.02 1 284 25 25 GLY HA2 H 3.939 0.02 2 285 25 25 GLY HA3 H 3.8 0.02 2 286 25 25 GLY C C 174.8 0.2 1 287 25 25 GLY CA C 45.47 0.2 1 288 25 25 GLY N N 108.1 0.2 1 289 26 26 GLY H H 8.332 0.02 1 290 26 26 GLY HA2 H 4.105 0.02 2 291 26 26 GLY HA3 H 3.974 0.02 2 292 26 26 GLY C C 174.9 0.2 1 293 26 26 GLY CA C 45.41 0.2 1 294 26 26 GLY N N 108.7 0.2 1 295 27 27 GLN H H 8.474 0.02 1 296 27 27 GLN HA H 4.106 0.02 1 297 27 27 GLN HB2 H 2.034 0.02 2 298 27 27 GLN HB3 H 2.05 0.02 2 299 27 27 GLN HE21 H 7.493 0.02 2 300 27 27 GLN HE22 H 6.815 0.02 2 301 27 27 GLN HG2 H 2.339 0.02 2 302 27 27 GLN HG3 H 2.339 0.02 2 303 27 27 GLN C C 177.1 0.2 1 304 27 27 GLN CA C 57.54 0.2 1 305 27 27 GLN CB C 29.05 0.2 1 306 27 27 GLN CG C 33.92 0.2 1 307 27 27 GLN N N 121.1 0.2 1 308 27 27 GLN NE2 N 112.4 0.2 1 309 28 28 LYS H H 8.448 0.02 1 310 28 28 LYS HA H 4.068 0.02 1 311 28 28 LYS HB2 H 1.762 0.02 2 312 28 28 LYS HB3 H 1.762 0.02 2 313 28 28 LYS HD2 H 1.422 0.02 2 314 28 28 LYS HD3 H 1.422 0.02 2 315 28 28 LYS HE2 H 2.925 0.02 2 316 28 28 LYS HE3 H 2.925 0.02 2 317 28 28 LYS HG2 H 1.319 0.02 2 318 28 28 LYS HG3 H 1.319 0.02 2 319 28 28 LYS C C 177.9 0.2 1 320 28 28 LYS CA C 58.41 0.2 1 321 28 28 LYS CB C 32.21 0.2 1 322 28 28 LYS CD C 29.12 0.2 1 323 28 28 LYS CE C 41.93 0.2 1 324 28 28 LYS CG C 24.89 0.2 1 325 28 28 LYS N N 120.5 0.2 1 326 29 29 ASN H H 8.273 0.02 1 327 29 29 ASN HA H 4.584 0.02 1 328 29 29 ASN HB2 H 2.914 0.02 2 329 29 29 ASN HB3 H 2.825 0.02 2 330 29 29 ASN HD21 H 7.681 0.02 2 331 29 29 ASN HD22 H 6.978 0.02 2 332 29 29 ASN C C 176.2 0.2 1 333 29 29 ASN CA C 54.4 0.2 1 334 29 29 ASN CB C 38.28 0.2 1 335 29 29 ASN N N 117.5 0.2 1 336 29 29 ASN ND2 N 112.6 0.2 1 337 30 30 MET H H 7.87 0.02 1 338 30 30 MET HA H 4.085 0.02 1 339 30 30 MET HB2 H 2.542 0.02 2 340 30 30 MET HB3 H 2.542 0.02 2 341 30 30 MET HG2 H 2.814 0.02 2 342 30 30 MET HG3 H 2.814 0.02 2 343 30 30 MET C C 177 0.2 1 344 30 30 MET CA C 56.88 0.2 1 345 30 30 MET CB C 32.34 0.2 1 346 30 30 MET CG C 30.77 0.2 1 347 30 30 MET N N 121.1 0.2 1 348 31 31 ASN H H 8.186 0.02 1 349 31 31 ASN HA H 4.311 0.02 1 350 31 31 ASN HB2 H 2.743 0.02 2 351 31 31 ASN HB3 H 2.743 0.02 2 352 31 31 ASN HD21 H 7.508 0.02 2 353 31 31 ASN HD22 H 6.865 0.02 2 354 31 31 ASN C C 176.7 0.2 1 355 31 31 ASN CA C 55.32 0.2 1 356 31 31 ASN CB C 38.41 0.2 1 357 31 31 ASN N N 117.9 0.2 1 358 31 31 ASN ND2 N 112 0.2 1 359 32 32 LYS H H 7.792 0.02 1 360 32 32 LYS HA H 3.992 0.02 1 361 32 32 LYS HB2 H 1.795 0.02 2 362 32 32 LYS HB3 H 1.795 0.02 2 363 32 32 LYS HD2 H 1.442 0.02 2 364 32 32 LYS HD3 H 1.442 0.02 2 365 32 32 LYS HE2 H 2.927 0.02 2 366 32 32 LYS HE3 H 2.927 0.02 2 367 32 32 LYS HG2 H 1.321 0.02 2 368 32 32 LYS HG3 H 1.321 0.02 2 369 32 32 LYS C C 177.9 0.2 1 370 32 32 LYS CA C 59.05 0.2 1 371 32 32 LYS CB C 32.46 0.2 1 372 32 32 LYS CD C 29.27 0.2 1 373 32 32 LYS CE C 42.1 0.2 1 374 32 32 LYS CG C 24.89 0.2 1 375 32 32 LYS N N 120.4 0.2 1 376 33 33 VAL H H 7.689 0.02 1 377 33 33 VAL HA H 3.791 0.02 1 378 33 33 VAL HB H 1.932 0.02 1 379 33 33 VAL HG1 H 0.9561 0.02 2 380 33 33 VAL HG2 H 0.7562 0.02 2 381 33 33 VAL C C 177.1 0.2 1 382 33 33 VAL CA C 65.36 0.2 1 383 33 33 VAL CB C 31.92 0.2 1 384 33 33 VAL CG1 C 22.76 0.2 2 385 33 33 VAL CG2 C 21.13 0.2 2 386 33 33 VAL N N 120.2 0.2 1 387 34 34 ASP H H 8.408 0.02 1 388 34 34 ASP HA H 4.303 0.02 1 389 34 34 ASP HB2 H 2.714 0.02 2 390 34 34 ASP HB3 H 2.714 0.02 2 391 34 34 ASP C C 178.2 0.2 1 392 34 34 ASP CA C 55.88 0.2 1 393 34 34 ASP CB C 38.71 0.2 1 394 34 34 ASP N N 120.1 0.2 1 395 35 35 HIS H H 8.204 0.02 1 396 35 35 HIS HA H 4.343 0.02 1 397 35 35 HIS HB2 H 3.137 0.02 2 398 35 35 HIS HB3 H 3.137 0.02 2 399 35 35 HIS C C 176.8 0.2 1 400 35 35 HIS CA C 58.31 0.2 1 401 35 35 HIS CB C 28.07 0.2 1 402 35 35 HIS N N 118.2 0.2 1 403 36 36 HIS H H 8.067 0.02 1 404 36 36 HIS HA H 4.602 0.02 1 405 36 36 HIS HB2 H 3.276 0.02 2 406 36 36 HIS HB3 H 3.276 0.02 2 407 36 36 HIS HD2 H 7.434 0.02 1 408 36 36 HIS C C 177.1 0.2 1 409 36 36 HIS CA C 58.52 0.2 1 410 36 36 HIS CB C 28.72 0.2 1 411 36 36 HIS N N 117.1 0.2 1 412 37 37 LEU H H 8.473 0.02 1 413 37 37 LEU HA H 3.894 0.02 1 414 37 37 LEU HB2 H 1.887 0.02 2 415 37 37 LEU HB3 H 1.517 0.02 2 416 37 37 LEU HD1 H 0.7807 0.02 2 417 37 37 LEU HD2 H 0.7807 0.02 2 418 37 37 LEU HG H 1.716 0.02 1 419 37 37 LEU C C 178.2 0.2 1 420 37 37 LEU CA C 58.52 0.2 1 421 37 37 LEU CB C 41.81 0.2 1 422 37 37 LEU CD1 C 25.73 0.2 2 423 37 37 LEU CD2 C 24.65 0.2 2 424 37 37 LEU CG C 27.29 0.2 1 425 37 37 LEU N N 119.6 0.2 1 426 38 38 GLN H H 8.337 0.02 1 427 38 38 GLN HA H 3.882 0.02 1 428 38 38 GLN HB2 H 2.039 0.02 2 429 38 38 GLN HB3 H 1.901 0.02 2 430 38 38 GLN HE21 H 7.423 0.02 2 431 38 38 GLN HE22 H 6.802 0.02 2 432 38 38 GLN HG2 H 2.31 0.02 2 433 38 38 GLN HG3 H 2.127 0.02 2 434 38 38 GLN C C 178.5 0.2 1 435 38 38 GLN CA C 59.2 0.2 1 436 38 38 GLN CB C 27.85 0.2 1 437 38 38 GLN CG C 33.91 0.2 1 438 38 38 GLN N N 118 0.2 1 439 38 38 GLN NE2 N 111.6 0.2 1 440 39 39 ASN H H 7.923 0.02 1 441 39 39 ASN HA H 4.39 0.02 1 442 39 39 ASN HB2 H 3.075 0.02 2 443 39 39 ASN HB3 H 2.811 0.02 2 444 39 39 ASN HD21 H 7.826 0.02 2 445 39 39 ASN HD22 H 6.464 0.02 2 446 39 39 ASN C C 177.5 0.2 1 447 39 39 ASN CA C 55.78 0.2 1 448 39 39 ASN CB C 37.45 0.2 1 449 39 39 ASN N N 118.7 0.2 1 450 39 39 ASN ND2 N 110.3 0.2 1 451 40 40 VAL H H 7.907 0.02 1 452 40 40 VAL HA H 3.629 0.02 1 453 40 40 VAL HB H 2.174 0.02 1 454 40 40 VAL HG1 H 0.9479 0.02 2 455 40 40 VAL HG2 H 0.7661 0.02 2 456 40 40 VAL C C 177.5 0.2 1 457 40 40 VAL CA C 67.08 0.2 1 458 40 40 VAL CB C 31.39 0.2 1 459 40 40 VAL CG1 C 23.05 0.2 2 460 40 40 VAL CG2 C 22.16 0.2 2 461 40 40 VAL N N 120.4 0.2 1 462 41 41 ILE H H 8.103 0.02 1 463 41 41 ILE HA H 3.401 0.02 1 464 41 41 ILE HB H 1.904 0.02 1 465 41 41 ILE HD1 H 0.6862 0.02 1 466 41 41 ILE HG12 H 0.8238 0.02 2 467 41 41 ILE HG13 H 0.8238 0.02 2 468 41 41 ILE HG2 H 0.832 0.02 1 469 41 41 ILE C C 178 0.2 1 470 41 41 ILE CA C 66.43 0.2 1 471 41 41 ILE CB C 38.05 0.2 1 472 41 41 ILE CD1 C 13.45 0.2 1 473 41 41 ILE CG1 C 31.02 0.2 1 474 41 41 ILE CG2 C 17.07 0.2 1 475 41 41 ILE N N 120.6 0.2 1 476 42 42 GLU H H 8.15 0.02 1 477 42 42 GLU HA H 4.062 0.02 1 478 42 42 GLU HB2 H 2.144 0.02 2 479 42 42 GLU HB3 H 2.144 0.02 2 480 42 42 GLU HG2 H 2.466 0.02 2 481 42 42 GLU HG3 H 2.466 0.02 2 482 42 42 GLU C C 178.5 0.2 1 483 42 42 GLU CA C 59.12 0.2 1 484 42 42 GLU CB C 28.16 0.2 1 485 42 42 GLU CG C 34.4 0.2 1 486 42 42 GLU N N 119.9 0.2 1 487 43 43 ASP H H 8.453 0.02 1 488 43 43 ASP HA H 4.445 0.02 1 489 43 43 ASP HB2 H 3.192 0.02 2 490 43 43 ASP HB3 H 2.716 0.02 2 491 43 43 ASP C C 178.4 0.2 1 492 43 43 ASP CA C 56.49 0.2 1 493 43 43 ASP CB C 37.82 0.2 1 494 43 43 ASP N N 119.7 0.2 1 495 44 44 ILE H H 8.544 0.02 1 496 44 44 ILE HA H 3.59 0.02 1 497 44 44 ILE HB H 1.962 0.02 1 498 44 44 ILE HD1 H 0.6807 0.02 1 499 44 44 ILE HG12 H 0.8519 0.02 2 500 44 44 ILE HG13 H 0.8519 0.02 2 501 44 44 ILE HG2 H 0.8629 0.02 1 502 44 44 ILE C C 177.8 0.2 1 503 44 44 ILE CA C 66.32 0.2 1 504 44 44 ILE CB C 37.69 0.2 1 505 44 44 ILE CD1 C 14.4 0.2 1 506 44 44 ILE CG1 C 29.83 0.2 1 507 44 44 ILE CG2 C 18.6 0.2 1 508 44 44 ILE N N 121.5 0.2 1 509 45 45 HIS H H 8.261 0.02 1 510 45 45 HIS HA H 4.255 0.02 1 511 45 45 HIS HB2 H 3.406 0.02 2 512 45 45 HIS HB3 H 3.406 0.02 2 513 45 45 HIS HD2 H 7.293 0.02 1 514 45 45 HIS C C 177.2 0.2 1 515 45 45 HIS CA C 59.58 0.2 1 516 45 45 HIS CB C 27.79 0.2 1 517 45 45 HIS N N 118.8 0.2 1 518 46 46 ASP H H 8.68 0.02 1 519 46 46 ASP HA H 4.338 0.02 1 520 46 46 ASP HB2 H 2.753 0.02 2 521 46 46 ASP HB3 H 2.937 0.02 2 522 46 46 ASP C C 178.7 0.2 1 523 46 46 ASP CA C 57.01 0.2 1 524 46 46 ASP CB C 39.4 0.2 1 525 46 46 ASP N N 119.2 0.2 1 526 47 47 PHE H H 8.38 0.02 1 527 47 47 PHE HA H 4.07 0.02 1 528 47 47 PHE HB2 H 3.186 0.02 2 529 47 47 PHE HB3 H 3.116 0.02 2 530 47 47 PHE HD1 H 7.102 0.02 3 531 47 47 PHE HD2 H 7.102 0.02 3 532 47 47 PHE C C 178.6 0.2 1 533 47 47 PHE CA C 61.25 0.2 1 534 47 47 PHE CB C 39.57 0.2 1 535 47 47 PHE N N 121.8 0.2 1 536 48 48 MET H H 8.366 0.02 1 537 48 48 MET HA H 3.998 0.02 1 538 48 48 MET HB2 H 2.166 0.02 2 539 48 48 MET HB3 H 2.166 0.02 2 540 48 48 MET HG2 H 2.51 0.02 2 541 48 48 MET HG3 H 2.773 0.02 2 542 48 48 MET C C 177.4 0.2 1 543 48 48 MET CA C 58.47 0.2 1 544 48 48 MET CB C 33.17 0.2 1 545 48 48 MET CG C 32.58 0.2 1 546 48 48 MET N N 117.7 0.2 1 547 49 49 GLN H H 7.659 0.02 1 548 49 49 GLN HA H 4.258 0.02 1 549 49 49 GLN HB2 H 2.13 0.02 2 550 49 49 GLN HB3 H 1.977 0.02 2 551 49 49 GLN HE21 H 7.3 0.02 2 552 49 49 GLN HE22 H 6.791 0.02 2 553 49 49 GLN HG2 H 2.295 0.02 2 554 49 49 GLN HG3 H 2.302 0.02 2 555 49 49 GLN C C 176.7 0.2 1 556 49 49 GLN CA C 56.38 0.2 1 557 49 49 GLN CB C 28.98 0.2 1 558 49 49 GLN CG C 33.81 0.2 1 559 49 49 GLN N N 116.7 0.2 1 560 49 49 GLN NE2 N 111.5 0.2 1 561 50 50 GLY H H 7.685 0.02 1 562 50 50 GLY HA2 H 3.998 0.02 2 563 50 50 GLY HA3 H 3.998 0.02 2 564 50 50 GLY C C 174.9 0.2 1 565 50 50 GLY CA C 45.46 0.2 1 566 50 50 GLY N N 106.4 0.2 1 567 51 51 GLY H H 8.031 0.02 1 568 51 51 GLY HA2 H 3.817 0.02 2 569 51 51 GLY HA3 H 3.817 0.02 2 570 51 51 GLY C C 174.5 0.2 1 571 51 51 GLY CA C 45.19 0.2 1 572 51 51 GLY N N 108.9 0.2 1 573 52 52 GLY H H 8.126 0.02 1 574 52 52 GLY HA2 H 3.362 0.02 2 575 52 52 GLY HA3 H 3.362 0.02 2 576 52 52 GLY C C 173.3 0.2 1 577 52 52 GLY CA C 45.12 0.2 1 578 52 52 GLY N N 108.1 0.2 1 579 53 53 SER H H 7.594 0.02 1 580 53 53 SER HA H 4.53 0.02 1 581 53 53 SER HB2 H 4.042 0.02 2 582 53 53 SER HB3 H 3.94 0.02 2 583 53 53 SER C C 175.3 0.2 1 584 53 53 SER CA C 57.77 0.2 1 585 53 53 SER CB C 64.75 0.2 1 586 53 53 SER N N 114.1 0.2 1 587 54 54 GLY H H 9.003 0.02 1 588 54 54 GLY HA2 H 4.037 0.02 2 589 54 54 GLY HA3 H 3.911 0.02 2 590 54 54 GLY C C 176.5 0.2 1 591 54 54 GLY CA C 47.04 0.2 1 592 54 54 GLY N N 110.4 0.2 1 593 55 55 GLY H H 8.617 0.02 1 594 55 55 GLY HA2 H 3.946 0.02 2 595 55 55 GLY HA3 H 3.946 0.02 2 596 55 55 GLY C C 176.4 0.2 1 597 55 55 GLY CA C 46.63 0.2 1 598 55 55 GLY N N 109.8 0.2 1 599 56 56 LYS H H 7.876 0.02 1 600 56 56 LYS HA H 4.195 0.02 1 601 56 56 LYS HB2 H 1.922 0.02 2 602 56 56 LYS HB3 H 1.922 0.02 2 603 56 56 LYS HD2 H 1.711 0.02 2 604 56 56 LYS HD3 H 1.711 0.02 2 605 56 56 LYS HE2 H 2.935 0.02 2 606 56 56 LYS HE3 H 2.935 0.02 2 607 56 56 LYS HG2 H 1.513 0.02 2 608 56 56 LYS HG3 H 1.513 0.02 2 609 56 56 LYS C C 178.6 0.2 1 610 56 56 LYS CA C 57.96 0.2 1 611 56 56 LYS CB C 32.11 0.2 1 612 56 56 LYS CD C 28.43 0.2 1 613 56 56 LYS CE C 41.9 0.2 1 614 56 56 LYS CG C 25.03 0.2 1 615 56 56 LYS N N 121.8 0.2 1 616 57 57 LEU H H 8.153 0.02 1 617 57 57 LEU HA H 3.992 0.02 1 618 57 57 LEU HB2 H 1.787 0.02 2 619 57 57 LEU HB3 H 1.636 0.02 2 620 57 57 LEU HD1 H 0.6901 0.02 2 621 57 57 LEU HD2 H 0.6291 0.02 2 622 57 57 LEU HG H 1.485 0.02 1 623 57 57 LEU C C 178.4 0.2 1 624 57 57 LEU CA C 58.19 0.2 1 625 57 57 LEU CB C 41.36 0.2 1 626 57 57 LEU CD1 C 24.92 0.2 2 627 57 57 LEU CD2 C 23.94 0.2 2 628 57 57 LEU CG C 27.03 0.2 1 629 57 57 LEU N N 120.7 0.2 1 630 58 58 GLN H H 8.019 0.02 1 631 58 58 GLN HA H 3.942 0.02 1 632 58 58 GLN HB2 H 2.148 0.02 2 633 58 58 GLN HB3 H 2.148 0.02 2 634 58 58 GLN HE21 H 7.468 0.02 2 635 58 58 GLN HE22 H 6.839 0.02 2 636 58 58 GLN HG2 H 2.427 0.02 2 637 58 58 GLN HG3 H 2.427 0.02 2 638 58 58 GLN C C 179.1 0.2 1 639 58 58 GLN CA C 59.36 0.2 1 640 58 58 GLN CB C 28.03 0.2 1 641 58 58 GLN CG C 34.06 0.2 1 642 58 58 GLN N N 117.4 0.2 1 643 58 58 GLN NE2 N 111.9 0.2 1 644 59 59 GLU H H 7.838 0.02 1 645 59 59 GLU HA H 4.03 0.02 1 646 59 59 GLU HB2 H 2.142 0.02 2 647 59 59 GLU HB3 H 2.142 0.02 2 648 59 59 GLU HG2 H 2.354 0.02 2 649 59 59 GLU HG3 H 2.426 0.02 2 650 59 59 GLU C C 178.6 0.2 1 651 59 59 GLU CA C 59.25 0.2 1 652 59 59 GLU CB C 28.96 0.2 1 653 59 59 GLU CG C 35.16 0.2 1 654 59 59 GLU N N 119.9 0.2 1 655 60 60 MET H H 8.223 0.02 1 656 60 60 MET HA H 3.966 0.02 1 657 60 60 MET HB2 H 2.2 0.02 2 658 60 60 MET HB3 H 2.379 0.02 2 659 60 60 MET HG2 H 2.5 0.02 2 660 60 60 MET HG3 H 2.362 0.02 2 661 60 60 MET C C 177.9 0.2 1 662 60 60 MET CA C 59.35 0.2 1 663 60 60 MET CB C 33.21 0.2 1 664 60 60 MET CG C 31.59 0.2 1 665 60 60 MET N N 120.1 0.2 1 666 61 61 MET H H 8.134 0.02 1 667 61 61 MET HA H 4.195 0.02 1 668 61 61 MET HB2 H 2.094 0.02 2 669 61 61 MET HB3 H 2.165 0.02 2 670 61 61 MET HG2 H 2.443 0.02 2 671 61 61 MET HG3 H 2.515 0.02 2 672 61 61 MET C C 179.1 0.2 1 673 61 61 MET CA C 58.21 0.2 1 674 61 61 MET CB C 31.34 0.2 1 675 61 61 MET CG C 32.43 0.2 1 676 61 61 MET N N 117 0.2 1 677 62 62 LYS H H 7.782 0.02 1 678 62 62 LYS HA H 4.085 0.02 1 679 62 62 LYS HB2 H 1.937 0.02 2 680 62 62 LYS HB3 H 1.937 0.02 2 681 62 62 LYS HD2 H 1.658 0.02 2 682 62 62 LYS HD3 H 1.658 0.02 2 683 62 62 LYS HE2 H 2.925 0.02 2 684 62 62 LYS HE3 H 2.925 0.02 2 685 62 62 LYS HG2 H 1.384 0.02 2 686 62 62 LYS HG3 H 1.56 0.02 2 687 62 62 LYS C C 179.6 0.2 1 688 62 62 LYS CA C 59.61 0.2 1 689 62 62 LYS CB C 32.18 0.2 1 690 62 62 LYS CD C 29.24 0.2 1 691 62 62 LYS CE C 42.11 0.2 1 692 62 62 LYS CG C 25.06 0.2 1 693 62 62 LYS N N 120.6 0.2 1 694 63 63 GLU H H 8.041 0.02 1 695 63 63 GLU HA H 4.057 0.02 1 696 63 63 GLU HB2 H 2.142 0.02 2 697 63 63 GLU HB3 H 2.142 0.02 2 698 63 63 GLU HG2 H 2.406 0.02 2 699 63 63 GLU HG3 H 2.406 0.02 2 700 63 63 GLU C C 178.9 0.2 1 701 63 63 GLU CA C 59.17 0.2 1 702 63 63 GLU CB C 29 0.2 1 703 63 63 GLU CG C 35.61 0.2 1 704 63 63 GLU N N 120.2 0.2 1 705 64 64 PHE H H 8.604 0.02 1 706 64 64 PHE HA H 4.155 0.02 1 707 64 64 PHE HB2 H 3.228 0.02 2 708 64 64 PHE HB3 H 3.054 0.02 2 709 64 64 PHE HD1 H 7.143 0.02 3 710 64 64 PHE HD2 H 7.143 0.02 3 711 64 64 PHE C C 177.8 0.2 1 712 64 64 PHE CA C 59.82 0.2 1 713 64 64 PHE CB C 38.47 0.2 1 714 64 64 PHE N N 119.7 0.2 1 715 65 65 GLN H H 8.177 0.02 1 716 65 65 GLN HA H 3.637 0.02 1 717 65 65 GLN HB2 H 2.155 0.02 2 718 65 65 GLN HB3 H 2.155 0.02 2 719 65 65 GLN HE21 H 7.442 0.02 2 720 65 65 GLN HE22 H 6.669 0.02 2 721 65 65 GLN HG2 H 2.278 0.02 2 722 65 65 GLN HG3 H 2.278 0.02 2 723 65 65 GLN C C 177.8 0.2 1 724 65 65 GLN CA C 58.97 0.2 1 725 65 65 GLN CB C 28.28 0.2 1 726 65 65 GLN CG C 33.86 0.2 1 727 65 65 GLN N N 118.5 0.2 1 728 65 65 GLN NE2 N 113.5 0.2 1 729 66 66 GLN H H 7.622 0.02 1 730 66 66 GLN HA H 4.04 0.02 1 731 66 66 GLN HB2 H 1.908 0.02 2 732 66 66 GLN HB3 H 1.752 0.02 2 733 66 66 GLN HE21 H 7.221 0.02 2 734 66 66 GLN HE22 H 6.717 0.02 2 735 66 66 GLN HG2 H 2.325 0.02 2 736 66 66 GLN HG3 H 2.172 0.02 2 737 66 66 GLN C C 178.6 0.2 1 738 66 66 GLN CA C 59.15 0.2 1 739 66 66 GLN CB C 28.23 0.2 1 740 66 66 GLN CG C 34.19 0.2 1 741 66 66 GLN N N 117.4 0.2 1 742 66 66 GLN NE2 N 111 0.2 1 743 67 67 VAL H H 7.744 0.02 1 744 67 67 VAL HA H 3.785 0.02 1 745 67 67 VAL HB H 2.249 0.02 1 746 67 67 VAL HG1 H 1.047 0.02 2 747 67 67 VAL HG2 H 0.8975 0.02 2 748 67 67 VAL C C 177.5 0.2 1 749 67 67 VAL CA C 66.22 0.2 1 750 67 67 VAL CB C 31.39 0.2 1 751 67 67 VAL CG1 C 23.91 0.2 2 752 67 67 VAL CG2 C 21.44 0.2 2 753 67 67 VAL N N 119.5 0.2 1 754 68 68 LEU H H 7.983 0.02 1 755 68 68 LEU HA H 3.825 0.02 1 756 68 68 LEU HB2 H 1.681 0.02 2 757 68 68 LEU HB3 H 1.544 0.02 2 758 68 68 LEU HD1 H 0.4678 0.02 2 759 68 68 LEU HD2 H 0.5563 0.02 2 760 68 68 LEU HG H 1.491 0.02 1 761 68 68 LEU C C 179.1 0.2 1 762 68 68 LEU CA C 58.74 0.2 1 763 68 68 LEU CB C 41.09 0.2 1 764 68 68 LEU CD1 C 25.04 0.2 2 765 68 68 LEU CD2 C 24.21 0.2 2 766 68 68 LEU CG C 27.11 0.2 1 767 68 68 LEU N N 120.4 0.2 1 768 69 69 ASP H H 8.179 0.02 1 769 69 69 ASP HA H 4.38 0.02 1 770 69 69 ASP HB2 H 2.798 0.02 2 771 69 69 ASP HB3 H 2.664 0.02 2 772 69 69 ASP C C 178.9 0.2 1 773 69 69 ASP CA C 57.32 0.2 1 774 69 69 ASP CB C 40.04 0.2 1 775 69 69 ASP N N 119 0.2 1 776 70 70 GLU H H 8.166 0.02 1 777 70 70 GLU HA H 4.082 0.02 1 778 70 70 GLU HB2 H 2.06 0.02 2 779 70 70 GLU HB3 H 2.06 0.02 2 780 70 70 GLU HG2 H 2.416 0.02 2 781 70 70 GLU HG3 H 2.416 0.02 2 782 70 70 GLU C C 179.6 0.2 1 783 70 70 GLU CA C 59.01 0.2 1 784 70 70 GLU CB C 28.9 0.2 1 785 70 70 GLU CG C 35.22 0.2 1 786 70 70 GLU N N 120.5 0.2 1 787 71 71 ILE H H 8.415 0.02 1 788 71 71 ILE HA H 3.79 0.02 1 789 71 71 ILE HB H 2.019 0.02 1 790 71 71 ILE HD1 H 0.7726 0.02 1 791 71 71 ILE HG12 H 1.193 0.02 2 792 71 71 ILE HG13 H 1.193 0.02 2 793 71 71 ILE HG2 H 0.8606 0.02 1 794 71 71 ILE C C 177.4 0.2 1 795 71 71 ILE CA C 64.89 0.2 1 796 71 71 ILE CB C 37.68 0.2 1 797 71 71 ILE CD1 C 13.85 0.2 1 798 71 71 ILE CG1 C 32.8 0.2 1 799 71 71 ILE CG2 C 17.75 0.2 1 800 71 71 ILE N N 119.2 0.2 1 801 72 72 LYS H H 8.248 0.02 1 802 72 72 LYS HA H 3.625 0.02 1 803 72 72 LYS HB2 H 1.978 0.02 2 804 72 72 LYS HB3 H 1.905 0.02 2 805 72 72 LYS HE2 H 2.909 0.02 2 806 72 72 LYS HE3 H 2.909 0.02 2 807 72 72 LYS HG2 H 1.329 0.02 2 808 72 72 LYS HG3 H 1.329 0.02 2 809 72 72 LYS C C 178.4 0.2 1 810 72 72 LYS CA C 59.85 0.2 1 811 72 72 LYS CB C 32.07 0.2 1 812 72 72 LYS CD C 29.39 0.2 1 813 72 72 LYS CE C 42.03 0.2 1 814 72 72 LYS CG C 24.83 0.2 1 815 72 72 LYS N N 120.8 0.2 1 816 73 73 GLN H H 7.937 0.02 1 817 73 73 GLN HA H 4.042 0.02 1 818 73 73 GLN HB2 H 2.136 0.02 2 819 73 73 GLN HB3 H 2.136 0.02 2 820 73 73 GLN HE21 H 7.417 0.02 2 821 73 73 GLN HE22 H 6.786 0.02 2 822 73 73 GLN HG2 H 2.466 0.02 2 823 73 73 GLN HG3 H 2.378 0.02 2 824 73 73 GLN C C 178.4 0.2 1 825 73 73 GLN CA C 58.51 0.2 1 826 73 73 GLN CB C 28.43 0.2 1 827 73 73 GLN CG C 33.98 0.2 1 828 73 73 GLN N N 117 0.2 1 829 73 73 GLN NE2 N 111.8 0.2 1 830 74 74 GLN H H 7.712 0.02 1 831 74 74 GLN HA H 4.08 0.02 1 832 74 74 GLN HB2 H 1.997 0.02 2 833 74 74 GLN HB3 H 1.997 0.02 2 834 74 74 GLN HE21 H 7.463 0.02 2 835 74 74 GLN HE22 H 6.528 0.02 2 836 74 74 GLN HG2 H 2.164 0.02 2 837 74 74 GLN HG3 H 2.164 0.02 2 838 74 74 GLN C C 177.8 0.2 1 839 74 74 GLN CA C 57.27 0.2 1 840 74 74 GLN CB C 28.7 0.2 1 841 74 74 GLN CG C 33.59 0.2 1 842 74 74 GLN N N 118.2 0.2 1 843 74 74 GLN NE2 N 111.3 0.2 1 844 75 75 LEU H H 7.956 0.02 1 845 75 75 LEU HA H 4.212 0.02 1 846 75 75 LEU HB2 H 1.627 0.02 2 847 75 75 LEU HB3 H 1.583 0.02 2 848 75 75 LEU HD1 H 0.6648 0.02 2 849 75 75 LEU HD2 H 0.6973 0.02 2 850 75 75 LEU HG H 1.609 0.02 1 851 75 75 LEU CA C 56.66 0.2 1 852 75 75 LEU CB C 42 0.2 1 853 75 75 LEU CD1 C 25.41 0.2 2 854 75 75 LEU CD2 C 24.18 0.2 2 855 75 75 LEU CG C 26.6 0.2 1 856 75 75 LEU N N 120.7 0.2 1 857 76 76 GLN H H 8.315 0.02 1 858 76 76 GLN HA H 4.113 0.02 1 859 76 76 GLN HB2 H 2.064 0.02 2 860 76 76 GLN HB3 H 2.064 0.02 2 861 76 76 GLN HE21 H 7.342 0.02 2 862 76 76 GLN HE22 H 6.707 0.02 2 863 76 76 GLN HG2 H 2.381 0.02 2 864 76 76 GLN HG3 H 2.381 0.02 2 865 76 76 GLN C C 177.1 0.2 1 866 76 76 GLN CA C 57.4 0.2 1 867 76 76 GLN CB C 28.64 0.2 1 868 76 76 GLN CG C 34.04 0.2 1 869 76 76 GLN N N 120.1 0.2 1 870 76 76 GLN NE2 N 111.2 0.2 1 871 77 77 GLY H H 8.021 0.02 1 872 77 77 GLY HA2 H 4.042 0.02 2 873 77 77 GLY HA3 H 3.869 0.02 2 874 77 77 GLY C C 174.6 0.2 1 875 77 77 GLY CA C 45.43 0.2 1 876 77 77 GLY N N 107.7 0.2 1 877 78 78 GLY H H 7.819 0.02 1 878 78 78 GLY HA2 H 4.208 0.02 2 879 78 78 GLY HA3 H 3.801 0.02 2 880 78 78 GLY C C 173.9 0.2 1 881 78 78 GLY CA C 45.14 0.2 1 882 78 78 GLY N N 107.1 0.2 1 883 79 79 ASP H H 7.912 0.02 1 884 79 79 ASP HA H 4.722 0.02 1 885 79 79 ASP HB2 H 2.768 0.02 2 886 79 79 ASP HB3 H 2.583 0.02 2 887 79 79 ASP C C 176.2 0.2 1 888 79 79 ASP CA C 53.21 0.2 1 889 79 79 ASP CB C 40.16 0.2 1 890 79 79 ASP N N 119.8 0.2 1 891 80 80 ASN H H 8.45 0.02 1 892 80 80 ASN HA H 4.593 0.02 1 893 80 80 ASN HB2 H 2.807 0.02 2 894 80 80 ASN HB3 H 2.807 0.02 2 895 80 80 ASN HD21 H 7.585 0.02 2 896 80 80 ASN HD22 H 6.902 0.02 2 897 80 80 ASN C C 177.3 0.2 1 898 80 80 ASN CA C 54.68 0.2 1 899 80 80 ASN CB C 38.79 0.2 1 900 80 80 ASN N N 121.7 0.2 1 901 80 80 ASN ND2 N 113.2 0.2 1 902 81 81 SER H H 8.444 0.02 1 903 81 81 SER HA H 4.263 0.02 1 904 81 81 SER HB2 H 3.872 0.02 2 905 81 81 SER HB3 H 3.872 0.02 2 906 81 81 SER C C 176.1 0.2 1 907 81 81 SER CA C 61.47 0.2 1 908 81 81 SER CB C 61.47 0.2 1 909 81 81 SER N N 117.1 0.2 1 910 82 82 LEU H H 7.929 0.02 1 911 82 82 LEU HA H 4.332 0.02 1 912 82 82 LEU HB2 H 1.653 0.02 2 913 82 82 LEU HB3 H 1.653 0.02 2 914 82 82 LEU HD1 H 0.8396 0.02 2 915 82 82 LEU HD2 H 0.7069 0.02 2 916 82 82 LEU HG H 1.514 0.02 1 917 82 82 LEU C C 177.4 0.2 1 918 82 82 LEU CA C 55.06 0.2 1 919 82 82 LEU CB C 41.94 0.2 1 920 82 82 LEU CD1 C 26.22 0.2 2 921 82 82 LEU CD2 C 23.34 0.2 2 922 82 82 LEU CG C 26.76 0.2 1 923 82 82 LEU N N 120.4 0.2 1 924 83 83 HIS H H 8.014 0.02 1 925 83 83 HIS HA H 4.173 0.02 1 926 83 83 HIS HB2 H 3.344 0.02 2 927 83 83 HIS HB3 H 3.344 0.02 2 928 83 83 HIS C C 176.1 0.2 1 929 83 83 HIS CA C 59.94 0.2 1 930 83 83 HIS CB C 28.05 0.2 1 931 83 83 HIS N N 119.4 0.2 1 932 84 84 ASN H H 8.598 0.02 1 933 84 84 ASN HA H 4.735 0.02 1 934 84 84 ASN HB2 H 2.806 0.02 2 935 84 84 ASN HB3 H 2.806 0.02 2 936 84 84 ASN HD21 H 7.592 0.02 2 937 84 84 ASN HD22 H 6.941 0.02 2 938 84 84 ASN C C 177.4 0.2 1 939 84 84 ASN CA C 55.79 0.2 1 940 84 84 ASN CB C 37.52 0.2 1 941 84 84 ASN N N 118.1 0.2 1 942 84 84 ASN ND2 N 112.3 0.2 1 943 85 85 VAL H H 7.933 0.02 1 944 85 85 VAL HA H 3.849 0.02 1 945 85 85 VAL HB H 2.053 0.02 1 946 85 85 VAL HG1 H 0.9928 0.02 2 947 85 85 VAL HG2 H 0.8819 0.02 2 948 85 85 VAL C C 177.1 0.2 1 949 85 85 VAL CA C 65.49 0.2 1 950 85 85 VAL CB C 31.76 0.2 1 951 85 85 VAL CG1 C 22.45 0.2 2 952 85 85 VAL CG2 C 21.52 0.2 2 953 85 85 VAL N N 120.5 0.2 1 954 86 86 HIS H H 8.46 0.02 1 955 86 86 HIS HA H 4.054 0.02 1 956 86 86 HIS HB2 H 3.334 0.02 2 957 86 86 HIS HB3 H 3.085 0.02 2 958 86 86 HIS HD2 H 6.889 0.02 1 959 86 86 HIS C C 176.3 0.2 1 960 86 86 HIS CA C 59.86 0.2 1 961 86 86 HIS CB C 29.67 0.2 1 962 86 86 HIS N N 119.3 0.2 1 963 87 87 GLU H H 7.897 0.02 1 964 87 87 GLU HA H 3.838 0.02 1 965 87 87 GLU HB2 H 2.019 0.02 2 966 87 87 GLU HB3 H 2.019 0.02 2 967 87 87 GLU HG2 H 2.252 0.02 2 968 87 87 GLU HG3 H 2.252 0.02 2 969 87 87 GLU C C 178.3 0.2 1 970 87 87 GLU CA C 58.69 0.2 1 971 87 87 GLU CB C 28.46 0.2 1 972 87 87 GLU CG C 35.1 0.2 1 973 87 87 GLU N N 117.1 0.2 1 974 88 88 ASN H H 8.103 0.02 1 975 88 88 ASN HA H 4.503 0.02 1 976 88 88 ASN HB2 H 2.763 0.02 2 977 88 88 ASN HB3 H 2.866 0.02 2 978 88 88 ASN HD21 H 7.415 0.02 2 979 88 88 ASN HD22 H 6.98 0.02 2 980 88 88 ASN C C 177.7 0.2 1 981 88 88 ASN CA C 55.99 0.2 1 982 88 88 ASN CB C 39.01 0.2 1 983 88 88 ASN N N 118.4 0.2 1 984 88 88 ASN ND2 N 111.2 0.2 1 985 89 89 ILE H H 8.501 0.02 1 986 89 89 ILE HA H 3.67 0.02 1 987 89 89 ILE HB H 1.843 0.02 1 988 89 89 ILE HD1 H 0.6992 0.02 1 989 89 89 ILE HG12 H 1.024 0.02 2 990 89 89 ILE HG13 H 1.024 0.02 2 991 89 89 ILE HG2 H 0.7787 0.02 1 992 89 89 ILE C C 177 0.2 1 993 89 89 ILE CA C 65.39 0.2 1 994 89 89 ILE CB C 37.44 0.2 1 995 89 89 ILE CD1 C 14.35 0.2 1 996 89 89 ILE CG1 C 29.15 0.2 1 997 89 89 ILE CG2 C 18.06 0.2 1 998 89 89 ILE N N 118.7 0.2 1 999 90 90 LYS H H 8.017 0.02 1 1000 90 90 LYS HA H 3.775 0.02 1 1001 90 90 LYS HB2 H 1.702 0.02 2 1002 90 90 LYS HB3 H 1.702 0.02 2 1003 90 90 LYS HD2 H 1.484 0.02 2 1004 90 90 LYS HD3 H 1.484 0.02 2 1005 90 90 LYS HE2 H 2.75 0.02 2 1006 90 90 LYS HE3 H 2.75 0.02 2 1007 90 90 LYS HG2 H 1.214 0.02 2 1008 90 90 LYS HG3 H 1.331 0.02 2 1009 90 90 LYS C C 178.8 0.2 1 1010 90 90 LYS CA C 60.45 0.2 1 1011 90 90 LYS CB C 32.11 0.2 1 1012 90 90 LYS CD C 29.52 0.2 1 1013 90 90 LYS CE C 41.54 0.2 1 1014 90 90 LYS CG C 25.18 0.2 1 1015 90 90 LYS N N 120.9 0.2 1 1016 91 91 GLU H H 7.732 0.02 1 1017 91 91 GLU HA H 4.083 0.02 1 1018 91 91 GLU HB2 H 2.134 0.02 2 1019 91 91 GLU HB3 H 2.155 0.02 2 1020 91 91 GLU HG2 H 2.436 0.02 2 1021 91 91 GLU HG3 H 2.436 0.02 2 1022 91 91 GLU C C 179.1 0.2 1 1023 91 91 GLU CA C 59.12 0.2 1 1024 91 91 GLU CB C 28.81 0.2 1 1025 91 91 GLU CG C 34.99 0.2 1 1026 91 91 GLU N N 119.3 0.2 1 1027 92 92 ILE H H 8.11 0.02 1 1028 92 92 ILE HA H 3.685 0.02 1 1029 92 92 ILE HB H 1.852 0.02 1 1030 92 92 ILE HD1 H 0.7045 0.02 1 1031 92 92 ILE HG12 H 1.013 0.02 2 1032 92 92 ILE HG13 H 1.013 0.02 2 1033 92 92 ILE HG2 H 0.8681 0.02 1 1034 92 92 ILE C C 178 0.2 1 1035 92 92 ILE CA C 65.9 0.2 1 1036 92 92 ILE CB C 38.4 0.2 1 1037 92 92 ILE CD1 C 14.28 0.2 1 1038 92 92 ILE CG1 C 27.85 0.2 1 1039 92 92 ILE CG2 C 17.9 0.2 1 1040 92 92 ILE N N 121.1 0.2 1 1041 93 93 PHE H H 8.651 0.02 1 1042 93 93 PHE HA H 3.873 0.02 1 1043 93 93 PHE HB2 H 2.813 0.02 2 1044 93 93 PHE HB3 H 3.023 0.02 2 1045 93 93 PHE HD1 H 6.734 0.02 3 1046 93 93 PHE HD2 H 6.734 0.02 3 1047 93 93 PHE HE1 H 7.026 0.02 3 1048 93 93 PHE HE2 H 7.026 0.02 3 1049 93 93 PHE C C 177.1 0.2 1 1050 93 93 PHE CA C 61.02 0.2 1 1051 93 93 PHE CB C 38.56 0.2 1 1052 93 93 PHE CD1 C 130.3 0.2 3 1053 93 93 PHE CD2 C 130.3 0.2 3 1054 93 93 PHE N N 119.4 0.2 1 1055 94 94 HIS H H 8.126 0.02 1 1056 94 94 HIS HA H 4.368 0.02 1 1057 94 94 HIS HB2 H 3.258 0.02 2 1058 94 94 HIS HB3 H 3.258 0.02 2 1059 94 94 HIS HD2 H 6.735 0.02 1 1060 94 94 HIS HE1 H 7.098 0.02 1 1061 94 94 HIS C C 177.1 0.2 1 1062 94 94 HIS CA C 58.31 0.2 1 1063 94 94 HIS CB C 27.91 0.2 1 1064 94 94 HIS N N 116.4 0.2 1 1065 95 95 HIS H H 8.058 0.02 1 1066 95 95 HIS HA H 4.465 0.02 1 1067 95 95 HIS HB2 H 3.288 0.02 2 1068 95 95 HIS HB3 H 3.231 0.02 2 1069 95 95 HIS HD2 H 7.2 0.02 1 1070 95 95 HIS C C 177.3 0.2 1 1071 95 95 HIS CA C 57.9 0.2 1 1072 95 95 HIS CB C 28.49 0.2 1 1073 95 95 HIS N N 117 0.2 1 1074 96 96 LEU H H 8.525 0.02 1 1075 96 96 LEU HA H 3.865 0.02 1 1076 96 96 LEU HB2 H 1.726 0.02 2 1077 96 96 LEU HB3 H 1.515 0.02 2 1078 96 96 LEU HD1 H 0.6515 0.02 2 1079 96 96 LEU HD2 H 0.7695 0.02 2 1080 96 96 LEU HG H 1.62 0.02 1 1081 96 96 LEU C C 178.3 0.2 1 1082 96 96 LEU CA C 58.25 0.2 1 1083 96 96 LEU CB C 41.72 0.2 1 1084 96 96 LEU CD1 C 25.43 0.2 2 1085 96 96 LEU CD2 C 25.01 0.2 2 1086 96 96 LEU CG C 27.95 0.2 1 1087 96 96 LEU N N 121.3 0.2 1 1088 97 97 GLU H H 8.076 0.02 1 1089 97 97 GLU HA H 3.719 0.02 1 1090 97 97 GLU HB2 H 1.994 0.02 2 1091 97 97 GLU HB3 H 1.88 0.02 2 1092 97 97 GLU HG2 H 2.107 0.02 2 1093 97 97 GLU HG3 H 2.107 0.02 2 1094 97 97 GLU C C 178.3 0.2 1 1095 97 97 GLU CA C 59.3 0.2 1 1096 97 97 GLU CB C 28.96 0.2 1 1097 97 97 GLU CG C 35.24 0.2 1 1098 97 97 GLU N N 117.1 0.2 1 1099 98 98 GLU H H 7.329 0.02 1 1100 98 98 GLU HA H 4.024 0.02 1 1101 98 98 GLU HB2 H 2.12 0.02 2 1102 98 98 GLU HB3 H 2.027 0.02 2 1103 98 98 GLU HG2 H 2.348 0.02 2 1104 98 98 GLU HG3 H 2.23 0.02 2 1105 98 98 GLU C C 177.9 0.2 1 1106 98 98 GLU CA C 58.19 0.2 1 1107 98 98 GLU CB C 29.12 0.2 1 1108 98 98 GLU CG C 35.11 0.2 1 1109 98 98 GLU N N 116 0.2 1 1110 99 99 LEU H H 7.535 0.02 1 1111 99 99 LEU HA H 4.183 0.02 1 1112 99 99 LEU HB2 H 1.788 0.02 2 1113 99 99 LEU HB3 H 1.502 0.02 2 1114 99 99 LEU HD1 H 0.7268 0.02 2 1115 99 99 LEU HD2 H 0.7777 0.02 2 1116 99 99 LEU HG H 1.705 0.02 1 1117 99 99 LEU C C 178.1 0.2 1 1118 99 99 LEU CA C 56.44 0.2 1 1119 99 99 LEU CB C 43.01 0.2 1 1120 99 99 LEU CD1 C 25.72 0.2 2 1121 99 99 LEU CD2 C 23.22 0.2 2 1122 99 99 LEU CG C 26.75 0.2 1 1123 99 99 LEU N N 118.2 0.2 1 1124 100 100 VAL H H 7.561 0.02 1 1125 100 100 VAL HA H 4.033 0.02 1 1126 100 100 VAL HB H 2.044 0.02 1 1127 100 100 VAL HG1 H 0.6971 0.02 2 1128 100 100 VAL HG2 H 0.7888 0.02 2 1129 100 100 VAL C C 175.4 0.2 1 1130 100 100 VAL CA C 62.43 0.2 1 1131 100 100 VAL CB C 32.05 0.2 1 1132 100 100 VAL CG1 C 21.22 0.2 2 1133 100 100 VAL CG2 C 20.53 0.2 2 1134 100 100 VAL N N 114.8 0.2 1 1135 101 101 HIS H H 7.827 0.02 1 1136 101 101 HIS HA H 4.63 0.02 1 1137 101 101 HIS HB2 H 3.283 0.02 2 1138 101 101 HIS HB3 H 3.183 0.02 2 1139 101 101 HIS HD2 H 7.267 0.02 1 1140 101 101 HIS HE1 H 7.424 0.02 1 1141 101 101 HIS C C 173.5 0.2 1 1142 101 101 HIS CA C 55.41 0.2 1 1143 101 101 HIS CB C 28.87 0.2 1 1144 101 101 HIS N N 120.3 0.2 1 1145 102 102 ARG H H 7.987 0.02 1 1146 102 102 ARG HA H 4.122 0.02 1 1147 102 102 ARG HB2 H 1.827 0.02 2 1148 102 102 ARG HB3 H 1.696 0.02 2 1149 102 102 ARG HD2 H 3.154 0.02 2 1150 102 102 ARG HD3 H 3.154 0.02 2 1151 102 102 ARG HG2 H 1.593 0.02 2 1152 102 102 ARG HG3 H 1.593 0.02 2 1153 102 102 ARG C C 180.8 0.2 1 1154 102 102 ARG CA C 57.57 0.2 1 1155 102 102 ARG CB C 31.24 0.2 1 1156 102 102 ARG CD C 43.54 0.2 1 1157 102 102 ARG CG C 27.25 0.2 1 1158 102 102 ARG N N 127.3 0.2 1 stop_ save_ save_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S836 monomer' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 TYR N 0.3911 0.0782 2 3 GLY N 0.5181 0.0289 3 4 LYS N 0.4902 0.0245 4 5 LEU N 0.4742 0.0216 5 6 ASN N 0.4929 0.0189 6 7 ASP N 0.4943 0.0209 7 8 LEU N 0.4902 0.0290 8 9 LEU N 0.4871 0.0247 9 10 GLU N 0.4776 0.0278 10 11 ASP N 0.4847 0.0237 11 12 LEU N 0.4701 0.0269 12 13 GLN N 0.4742 0.0374 13 14 GLU N 0.4838 0.0280 14 15 VAL N 0.4801 0.0182 15 16 LEU N 0.4878 0.0277 16 17 LYS N 0.4695 0.0492 17 18 HIS N 0.4916 0.0420 18 20 ASN N 0.4771 0.0775 19 21 GLN N 0.4808 0.0284 20 22 HIS N 0.4721 0.0592 21 23 TRP N 0.5033 0.0338 22 24 GLN N 0.4885 0.0742 23 26 GLY N 0.5118 0.0359 24 27 GLN N 0.4866 0.0598 25 28 LYS N 0.5058 0.0219 26 29 ASN N 0.5123 0.0188 27 30 MET N 0.4792 0.0890 28 31 ASN N 0.4941 0.0398 29 32 LYS N 0.4892 0.0539 30 33 VAL N 0.4890 0.0390 31 34 ASP N 0.4476 0.0572 32 35 HIS N 0.3984 0.1121 33 36 HIS N 0.4739 0.0099 34 37 LEU N 0.4778 0.0335 35 38 GLN N 0.4649 0.0445 36 39 ASN N 0.4675 0.0280 37 40 VAL N 0.4746 0.0180 38 41 ILE N 0.4801 0.0346 39 42 GLU N 0.4737 0.0228 40 43 ASP N 0.4780 0.0217 41 44 ILE N 0.4766 0.0394 42 45 HIS N 0.4798 0.0285 43 46 ASP N 0.4739 0.0228 44 47 PHE N 0.4819 0.0376 45 48 MET N 0.4744 0.0413 46 49 GLN N 0.4995 0.0271 47 50 GLY N 0.5444 0.0294 48 51 GLY N 0.5260 0.0234 49 52 GLY N 0.5195 0.0170 50 53 SER N 0.5562 0.0600 51 54 GLY N 0.4900 0.0520 52 55 GLY N 0.4778 0.0345 53 56 LYS N 0.4610 0.0380 54 57 LEU N 0.4895 0.0194 55 58 GLN N 0.4878 0.0234 56 59 GLU N 0.4739 0.0256 57 60 MET N 0.4704 0.0309 58 61 MET N 0.4782 0.0314 59 62 LYS N 0.4669 0.0312 60 63 GLU N 0.4699 0.0341 61 64 PHE N 0.4764 0.0369 62 65 GLN N 0.4755 0.0275 63 66 GLN N 0.4742 0.0340 64 67 VAL N 0.4888 0.0158 65 68 LEU N 0.4739 0.0238 66 69 ASP N 0.4677 0.0273 67 70 GLU N 0.4766 0.0274 68 71 ILE N 0.4602 0.0579 69 72 LYS N 0.4762 0.0206 70 73 GLN N 0.4728 0.0277 71 74 GLN N 0.4817 0.0449 72 75 LEU N 0.4664 0.0506 73 76 GLN N 0.4562 0.0888 74 77 GLY N 0.5043 0.0594 75 78 GLY N 0.5294 0.0712 76 79 ASP N 0.4958 0.0404 77 80 ASN N 0.5061 0.0353 78 81 SER N 0.4301 0.0486 79 82 LEU N 0.4808 0.0126 80 83 HIS N 0.4608 0.0419 81 84 ASN N 0.4203 0.0403 82 85 VAL N 0.4888 0.0135 83 86 HIS N 0.4679 0.0296 84 87 GLU N 0.4562 0.0835 85 88 ASN N 0.4864 0.0461 86 89 ILE N 0.4484 0.0927 87 90 LYS N 0.4613 0.0209 88 91 GLU N 0.485 0.0135 89 92 ILE N 0.481 0.0347 90 93 PHE N 0.4664 0.0560 91 94 HIS N 0.4606 0.0322 92 95 HIS N 0.4636 0.0137 93 96 LEU N 0.4819 0.0425 94 97 GLU N 0.4805 0.0111 95 98 GLU N 0.4864 0.0397 96 99 LEU N 0.5043 0.0220 97 100 VAL N 0.4900 0.0598 98 101 HIS N 0.4929 0.0231 99 102 ARG N 0.6246 0.0164 stop_ save_ save_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S836 monomer' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 TYR N 0.4840 0.0660 2 3 GLY N 0.5754 0.0314 3 4 LYS N 0.5903 0.0394 4 5 LEU N 0.6010 0.0380 5 6 ASN N 0.6297 0.0312 6 7 ASP N 0.6274 0.0284 7 8 LEU N 0.6046 0.0275 8 9 LEU N 0.6135 0.0375 9 10 GLU N 0.6068 0.0464 10 11 ASP N 0.6146 0.0446 11 12 LEU N 0.6146 0.0415 12 13 GLN N 0.6112 0.0631 13 14 GLU N 0.6083 0.0415 14 15 VAL N 0.6098 0.0309 15 16 LEU N 0.6072 0.0564 16 17 LYS N 0.6112 0.0866 17 18 HIS N 0.6035 0.0663 18 20 ASN N 0.5928 0.1496 19 21 GLN N 0.6028 0.0411 20 22 HIS N 0.5900 0.0940 21 23 TRP N 0.6031 0.0500 22 24 GLN N 0.5984 0.1374 23 26 GLY N 0.5928 0.0608 24 27 GLN N 0.6127 0.1129 25 28 LYS N 0.6002 0.0323 26 29 ASN N 0.6112 0.0265 27 30 MET N 0.5875 0.1689 28 31 ASN N 0.6024 0.0687 29 32 LYS N 0.6143 0.1052 30 33 VAL N 0.6161 0.0646 31 34 ASP N 0.5831 0.0976 32 35 HIS N 0.5695 0.2563 33 36 HIS N 0.5956 0.0194 34 37 LEU N 0.5949 0.0466 35 38 GLN N 0.5974 0.0756 36 39 ASN N 0.5959 0.0394 37 40 VAL N 0.6262 0.0504 38 41 ILE N 0.6013 0.0553 39 42 GLU N 0.5935 0.0386 40 43 ASP N 0.6098 0.0309 41 44 ILE N 0.6068 0.0568 42 45 HIS N 0.6072 0.0439 43 46 ASP N 0.5967 0.0303 44 47 PHE N 0.6112 0.0550 45 48 MET N 0.6101 0.0655 46 49 GLN N 0.6285 0.0386 47 50 GLY N 0.6601 0.0442 48 51 GLY N 0.6154 0.0357 49 52 GLY N 0.5967 0.0272 50 53 SER N 0.6337 0.0904 51 54 GLY N 0.5754 0.0628 52 55 GLY N 0.5637 0.0435 53 56 LYS N 0.5764 0.0490 54 57 LEU N 0.6090 0.0341 55 58 GLN N 0.6158 0.0370 56 59 GLU N 0.6083 0.0369 57 60 MET N 0.6010 0.0531 58 61 MET N 0.5900 0.0556 59 62 LYS N 0.6002 0.0542 60 63 GLU N 0.6064 0.0683 61 64 PHE N 0.6039 0.0571 62 65 GLN N 0.5984 0.0438 63 66 GLN N 0.6002 0.0500 64 67 VAL N 0.6090 0.0203 65 68 LEU N 0.5992 0.0398 66 69 ASP N 0.5952 0.0421 67 70 GLU N 0.6031 0.0437 68 71 ILE N 0.6105 0.1063 69 72 LYS N 0.5984 0.0459 70 73 GLN N 0.5963 0.0431 71 74 GLN N 0.6154 0.0705 72 75 LEU N 0.6050 0.1625 73 76 GLN N 0.5942 0.1692 74 77 GLY N 0.6223 0.1446 75 78 GLY N 0.6266 0.1208 76 79 ASP N 0.5942 0.0620 77 80 ASN N 0.6127 0.0513 78 81 SER N 0.5271 0.0684 79 82 LEU N 0.6002 0.0197 80 83 HIS N 0.5705 0.0657 81 84 ASN N 0.5330 0.0528 82 85 VAL N 0.6006 0.0244 83 86 HIS N 0.5744 0.0376 84 87 GLU N 0.5928 0.1398 85 88 ASN N 0.6024 0.0746 86 89 ILE N 0.6075 0.1478 87 90 LYS N 0.5869 0.0316 88 91 GLU N 0.6053 0.0189 89 92 ILE N 0.6086 0.0567 90 93 PHE N 0.5910 0.0920 91 94 HIS N 0.5875 0.0564 92 95 HIS N 0.5952 0.0160 93 96 LEU N 0.6039 0.0641 94 97 GLU N 0.5828 0.0342 95 98 GLU N 0.6002 0.0664 96 99 LEU N 0.6254 0.0321 97 100 VAL N 0.6131 0.1017 98 101 HIS N 0.5865 0.0331 99 102 ARG N 0.6940 0.0198 stop_ save_ save_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name 'S836 monomer' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 TYR N 0.1359 0.0421 . . 2 3 GLY N 0.1444 0.0132 . . 3 4 LYS N 0.1216 0.0094 . . 4 5 LEU N 0.1021 0.0072 . . 5 6 ASN N 0.113 0.0069 . . 6 7 ASP N 0.1091 0.0073 0.598 0.373 7 8 LEU N 0.1038 0.0098 . . 8 9 LEU N 0.0948 0.0075 1.028 0.551 9 10 GLU N 0.0915 0.0083 1.425 0.667 10 11 ASP N 0.1009 0.0078 0.752 0.536 11 12 LEU N 0.0931 0.0078 . . 12 13 GLN N 0.0972 0.0120 . . 13 14 GLU N 0.0870 0.0079 2.571 0.646 14 15 VAL N 0.0947 0.0056 1.494 0.481 15 16 LEU N 0.0910 0.0088 . . 16 17 LYS N 0.0831 0.0143 . . 17 18 HIS N 0.1002 0.0137 . . 18 20 ASN N 0.0743 0.0208 . . 19 21 GLN N 0.1002 0.0095 1.781 0.618 20 22 HIS N 0.0861 0.0191 . . 21 23 TRP N 0.0976 0.0104 2.413 0.708 22 24 GLN N 0.0423 0.0137 13.1 2.553 23 26 GLY N 0.1836 0.0219 . . 24 27 GLN N 0.0763 0.0155 . . 25 28 LYS N 0.1284 0.0088 . . 26 29 ASN N 0.1414 0.0083 . . 27 30 MET N 0.0825 0.0258 . . 28 31 ASN N 0.0834 0.0109 . . 29 32 LYS N 0.1233 0.0233 . . 30 33 VAL N 0.1151 0.0150 . . 31 34 ASP N 0.0480 0.0115 10.72 2.593 32 35 HIS N 0.0692 0.0415 . . 33 36 HIS N 0.1021 0.0035 . . 34 37 LEU N 0.0920 0.0109 . . 35 38 GLN N 0.0970 0.0147 . . 36 39 ASN N 0.0947 0.0088 . . 37 40 VAL N 0.1031 0.0057 . . 38 41 ILE N 0.0981 0.0098 . . 39 42 GLU N 0.1008 0.0076 . . 40 43 ASP N 0.0979 0.0066 . . 41 44 ILE N 0.0966 0.0125 . . 42 45 HIS N 0.1022 0.0092 . . 43 46 ASP N 0.1099 0.0083 . . 44 47 PHE N 0.0999 0.0132 . . 45 48 MET N 0.0993 0.0145 . . 46 49 GLN N 0.1178 0.0109 . . 47 50 GLY N 0.1503 0.0134 . . 48 51 GLY N 0.1691 0.0129 . . 49 52 GLY N 0.1958 0.0121 . . 50 53 SER N 0.1662 0.0325 . . 51 54 GLY N 0.1507 0.0280 . . 52 55 GLY N 0.1394 0.0165 . . 53 56 LYS N 0.1153 0.0170 . . 54 57 LEU N 0.1043 0.0066 . . 55 58 GLN N 0.1115 0.0084 . . 56 59 GLU N 0.1118 0.0096 . . 57 60 MET N 0.0996 0.0105 . . 58 61 MET N 0.0998 0.0103 . . 59 62 LYS N 0.0961 0.0105 . . 60 63 GLU N 0.0997 0.0111 . . 61 64 PHE N 0.0919 0.0107 1.812 0.821 62 65 GLN N 0.0978 0.0090 1.773 0.651 63 66 GLN N 0.1072 0.0121 . . 64 67 VAL N 0.1048 0.0052 0.303 0.281 65 68 LEU N 0.0928 0.0068 0.89 0.509 66 69 ASP N 0.1031 0.0094 . . 67 70 GLU N 0.1005 0.0095 . . 68 71 ILE N 0.0513 0.0113 9.898 2.554 69 72 LYS N 0.1019 0.0068 0.504 0.481 70 73 GLN N 0.1054 0.0093 0.917 0.582 71 74 GLN N 0.0834 0.0132 3.187 1.114 72 75 LEU N 0.0808 0.0178 2.849 1.707 73 76 GLN N 0.0801 0.0283 4.661 2.268 74 77 GLY N 0.0659 0.0137 6.804 2.271 75 78 GLY N 0.1128 0.0249 1.793 1.126 76 79 ASP N 0.1367 0.0178 . . 77 80 ASN N 0.0927 0.0104 1.669 0.765 78 81 SER N 0.0928 0.0165 . . 79 82 LEU N 0.1003 0.0039 0.851 0.346 80 83 HIS N 0.0967 0.0141 . . 81 84 ASN N 0.1099 0.0162 . . 82 85 VAL N 0.099 0.0043 0.839 0.394 83 86 HIS N 0.0904 0.0090 1.977 0.636 84 87 GLU N 0.0668 0.0230 6.211 2.324 85 88 ASN N 0.0966 0.0149 . . 86 89 ILE N 0.0649 0.0254 . . 87 90 LYS N 0.0951 0.0068 0.878 0.475 88 91 GLU N 0.106 0.0046 1.254 0.299 89 92 ILE N 0.1024 0.0117 . . 90 93 PHE N 0.0929 0.0177 . . 91 94 HIS N 0.0940 0.0106 . . 92 95 HIS N 0.0995 0.0041 1.341 0.302 93 96 LEU N 0.0854 0.0139 . . 94 97 GLU N 0.1053 0.0041 . . 95 98 GLU N 0.1085 0.0147 . . 96 99 LEU N 0.1138 0.0079 0.543 0.381 97 100 VAL N 0.0527 0.0128 7.947 2.25 98 101 HIS N 0.1401 0.0104 . . 99 102 ARG N 0.3099 0.0194 . . stop_ save_ save_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name 'S836 monomer' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 TYR N 0.1282 0.0159 . . 2 3 GLY N 0.1188 0.0052 . . 3 4 LYS N 0.0932 0.0048 . . 4 5 LEU N 0.0870 0.0045 . . 5 6 ASN N 0.0968 0.0038 . . 6 7 ASP N 0.0886 0.0032 . . 7 8 LEU N 0.0890 0.0030 . . 8 9 LEU N 0.0789 0.0037 . . 9 10 GLU N 0.0752 0.0044 . . 10 11 ASP N 0.0831 0.0044 . . 11 12 LEU N 0.0820 0.0046 . . 12 13 GLN N 0.0806 0.0059 . . 13 14 GLU N 0.0695 0.0037 . . 14 15 VAL N 0.0781 0.0033 . . 15 16 LEU N 0.0763 0.0059 . . 16 17 LYS N 0.0645 0.0070 . . 17 18 HIS N 0.0828 0.0072 . . 18 20 ASN N 0.0618 0.0120 . . 19 21 GLN N 0.0799 0.0040 . . 20 22 HIS N 0.0652 0.0084 . . 21 23 TRP N 0.0842 0.0056 . . 22 24 GLN N 0.0348 0.0084 . . 23 26 GLY N 0.1376 0.0108 . . 24 27 GLN N 0.0671 0.0091 . . 25 28 LYS N 0.1033 0.0046 . . 26 29 ASN N 0.1123 0.0038 . . 27 30 MET N 0.0697 0.0147 . . 28 31 ASN N 0.0635 0.0058 . . 29 32 LYS N 0.1013 0.0136 . . 30 33 VAL N 0.0994 0.0081 . . 31 34 ASP N 0.0381 0.0065 . . 32 35 HIS N 0.0543 0.0207 . . 33 36 HIS N 0.0851 0.0021 . . 34 37 LEU N 0.0746 0.0049 . . 35 38 GLN N 0.0840 0.0077 . . 36 39 ASN N 0.0786 0.0040 . . 37 40 VAL N 0.0908 0.0059 . . 38 41 ILE N 0.0858 0.0060 . . 39 42 GLU N 0.0835 0.0045 . . 40 43 ASP N 0.0834 0.0032 . . 41 44 ILE N 0.0924 0.0074 . . 42 45 HIS N 0.0870 0.0046 . . 43 46 ASP N 0.0908 0.0037 . . 44 47 PHE N 0.0969 0.0072 . . 45 48 MET N 0.0789 0.0064 . . 46 49 GLN N 0.0966 0.0046 . . 47 50 GLY N 0.1217 0.0064 . . 48 51 GLY N 0.1294 0.0060 . . 49 52 GLY N 0.1449 0.0057 . . 50 53 SER N 0.1485 0.0183 . . 51 54 GLY N 0.1403 0.0128 . . 52 55 GLY N 0.1234 0.0079 . . 53 56 LYS N 0.1053 0.0077 . . 54 57 LEU N 0.0917 0.0043 . . 55 58 GLN N 0.0933 0.0043 . . 56 59 GLU N 0.0956 0.0046 . . 57 60 MET N 0.0851 0.0060 . . 58 61 MET N 0.0811 0.0055 . . 59 62 LYS N 0.0853 0.0063 . . 60 63 GLU N 0.0861 0.0071 . . 61 64 PHE N 0.0757 0.0056 . . 62 65 GLN N 0.0799 0.0044 . . 63 66 GLN N 0.0879 0.0055 . . 64 67 VAL N 0.0850 0.0023 . . 65 68 LEU N 0.0792 0.0037 . . 66 69 ASP N 0.0858 0.0046 . . 67 70 GLU N 0.0853 0.0051 . . 68 71 ILE N 0.039 0.0066 . . 69 72 LYS N 0.0854 0.0054 . . 70 73 GLN N 0.088 0.0050 . . 71 74 GLN N 0.0653 0.0058 . . 72 75 LEU N 0.0691 0.0146 . . 73 76 GLN N 0.0600 0.0132 . . 74 77 GLY N 0.0449 0.0090 . . 75 78 GLY N 0.0887 0.0124 . . 76 79 ASP N 0.1110 0.0091 . . 77 80 ASN N 0.0784 0.0055 . . 78 81 SER N 0.0714 0.0070 . . 79 82 LEU N 0.0823 0.0022 . . 80 83 HIS N 0.0709 0.0060 . . 81 84 ASN N 0.0872 0.0066 . . 82 85 VAL N 0.0782 0.0028 . . 83 86 HIS N 0.0716 0.0037 . . 84 87 GLU N 0.0540 0.0097 . . 85 88 ASN N 0.0791 0.0076 . . 86 89 ILE N 0.0478 0.0097 . . 87 90 LYS N 0.0822 0.0036 . . 88 91 GLU N 0.0880 0.0021 . . 89 92 ILE N 0.0947 0.0073 . . 90 93 PHE N 0.0763 0.0090 . . 91 94 HIS N 0.0784 0.0058 . . 92 95 HIS N 0.0847 0.0017 . . 93 96 LEU N 0.0725 0.0067 . . 94 97 GLU N 0.0826 0.0041 . . 95 98 GLU N 0.0924 0.0082 . . 96 99 LEU N 0.0944 0.0037 . . 97 100 VAL N 0.0467 0.0072 . . 98 101 HIS N 0.1116 0.0050 . . 99 102 ARG N 0.2375 0.0077 . . stop_ save_ save_NOE_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'S836 monomer' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 TYR 0.128 0.326 3 GLY 0.664 0.146 4 LYS 0.815 0.124 5 LEU 0.644 0.093 6 ASN 0.608 0.081 7 ASP 0.822 0.103 8 LEU 0.815 0.136 9 LEU 0.876 0.127 10 GLU 0.925 0.138 11 ASP 0.823 0.109 12 LEU 0.885 0.130 13 GLN 0.865 0.191 14 GLU 0.783 0.133 15 VAL 0.925 0.096 16 LEU 0.859 0.132 17 LYS 0.786 0.226 18 HIS 0.715 0.175 20 ASN 0.777 0.313 21 GLN 0.581 0.122 22 HIS 0.621 0.226 23 TRP 0.646 0.140 24 GLN 0.391 0.258 26 GLY 0.519 0.129 27 GLN 0.765 0.254 28 LYS 0.906 0.122 29 ASN 0.369 0.078 30 MET 0.574 0.328 31 ASN 0.663 0.165 32 LYS 0.660 0.204 33 VAL 0.821 0.182 34 ASP 0.874 0.284 35 HIS 0.775 0.482 36 HIS 0.931 0.048 37 LEU 0.965 0.171 38 GLN 0.783 0.196 39 ASN 0.794 0.136 40 VAL 0.739 0.078 41 ILE 0.905 0.143 42 GLU 0.832 0.105 43 ASP 0.948 0.105 44 ILE 0.848 0.174 45 HIS 0.720 0.124 46 ASP 0.702 0.101 47 PHE 0.864 0.166 48 MET 0.834 0.192 49 GLN 0.929 0.138 50 GLY 0.728 0.123 51 GLY 0.791 0.103 52 GLY 0.602 0.074 53 SER 0.493 0.214 54 GLY 0.595 0.193 55 GLY 0.617 0.144 56 LYS 0.614 0.153 57 LEU 0.789 0.088 58 GLN 0.895 0.115 59 GLU 0.603 0.116 60 MET 0.703 0.137 61 MET 0.858 0.151 62 LYS 0.769 0.143 63 GLU 0.919 0.163 64 PHE 0.820 0.173 65 GLN 0.798 0.127 66 GLN 0.900 0.171 67 VAL 0.866 0.080 68 LEU 0.842 0.115 69 ASP 0.786 0.134 70 GLU 0.817 0.126 71 ILE 0.845 0.281 72 LYS 0.631 0.090 73 GLN 0.766 0.127 74 GLN 0.855 0.223 75 LEU 0.774 0.237 76 GLN 0.643 0.377 77 GLY 0.757 0.225 78 GLY 0.594 0.245 79 ASP 0.649 0.157 80 ASN 0.913 0.174 81 SER 0.847 0.251 82 LEU 0.728 0.057 83 HIS 0.822 0.199 84 ASN 0.747 0.202 85 VAL 0.741 0.061 86 HIS 0.922 0.152 87 GLU 0.660 0.283 88 ASN 0.895 0.219 89 ILE 0.867 0.467 90 LYS 0.930 0.111 91 GLU 0.847 0.068 92 ILE 0.881 0.160 93 PHE 0.748 0.238 94 HIS 0.839 0.149 95 HIS 0.814 0.058 96 LEU 0.834 0.191 97 GLU 1.002 0.058 98 GLU 0.740 0.172 99 LEU 0.736 0.102 100 VAL 0.700 0.246 101 HIS 0.395 0.089 102 ARG 0.204 0.069 stop_ save_ save_NOE_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'S836 monomer' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 TYR 0.133 0.189 3 GLY 0.396 0.106 4 LYS 0.518 0.130 5 LEU 0.793 0.153 6 ASN 0.780 0.110 7 ASP 0.671 0.100 8 LEU 0.811 0.091 9 LEU 0.815 0.132 10 GLU 0.714 0.157 11 ASP 0.821 0.128 12 LEU 0.725 0.145 13 GLN 0.718 0.214 14 GLU 0.808 0.148 15 VAL 0.768 0.125 16 LEU 0.878 0.177 17 LYS 0.723 0.287 18 HIS 0.808 0.223 20 ASN 0.732 0.496 21 GLN 0.782 0.140 22 HIS 0.823 0.296 23 TRP 0.649 0.165 24 GLN 0.672 0.409 26 GLY 0.479 0.159 27 GLN 0.708 0.312 28 LYS 0.618 0.122 29 ASN 0.591 0.099 30 MET 0.672 0.434 31 ASN 0.741 0.239 32 LYS 0.662 0.308 33 VAL 0.629 0.185 34 ASP 0.699 0.303 35 HIS 0.848 0.667 36 HIS 0.752 0.072 37 LEU 0.839 0.194 38 GLN 0.738 0.232 39 ASN 0.826 0.143 40 VAL 0.789 0.178 41 ILE 0.801 0.183 42 GLU 0.833 0.123 43 ASP 0.824 0.111 44 ILE 0.876 0.212 45 HIS 0.814 0.149 46 ASP 0.729 0.098 47 PHE 0.697 0.162 48 MET 0.759 0.214 49 GLN 0.613 0.127 50 GLY 0.449 0.108 51 GLY 0.427 0.093 52 GLY 0.576 0.087 53 SER 0.508 0.258 54 GLY 0.583 0.181 55 GLY 0.661 0.136 56 LYS 0.789 0.169 57 LEU 0.843 0.120 58 GLN 0.657 0.112 59 GLU 0.849 0.136 60 MET 0.838 0.165 61 MET 0.788 0.194 62 LYS 0.843 0.208 63 GLU 0.728 0.206 64 PHE 0.833 0.206 65 GLN 0.861 0.166 66 GLN 0.748 0.169 67 VAL 0.766 0.090 68 LEU 0.759 0.148 69 ASP 0.818 0.155 70 GLU 0.826 0.155 71 ILE 0.652 0.289 72 LYS 0.835 0.187 73 GLN 0.790 0.160 74 GLN 0.713 0.227 75 LEU 0.827 0.668 76 GLN 0.666 0.424 77 GLY 0.531 0.306 78 GLY 0.654 0.309 79 ASP 0.689 0.177 80 ASN 0.648 0.150 81 SER 0.692 0.247 82 LEU 0.727 0.071 83 HIS 0.675 0.183 84 ASN 0.753 0.185 85 VAL 0.746 0.081 86 HIS 0.763 0.128 87 GLU 0.749 0.361 88 ASN 0.760 0.208 89 ILE 0.800 0.450 90 LYS 0.731 0.140 91 GLU 0.746 0.075 92 ILE 0.804 0.199 93 PHE 0.785 0.280 94 HIS 0.823 0.178 95 HIS 0.742 0.055 96 LEU 0.810 0.202 97 GLU 0.854 0.162 98 GLU 0.696 0.234 99 LEU 0.826 0.120 100 VAL 0.720 0.325 101 HIS 0.617 0.105 102 ARG -0.078 0.038 stop_ save_