data_50212 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N resonance assignments of 116 kDa Mycobacterium tuberculosis inorganic pyrophosphatase hexamer ; _BMRB_accession_number 50212 _BMRB_flat_file_name bmr50212.str _Entry_type original _Submission_date 2020-03-18 _Accession_date 2020-03-18 _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 Polshakov Vladimir . . 2 Romanov Roman . . 3 Efimov Sergey . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 "13C chemical shifts" 455 "15N chemical shifts" 145 "T1 relaxation values" 136 "T2 relaxation values" 136 "order parameters" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-25 original BMRB . stop_ _Original_release_date 2020-03-20 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignment and dynamics of 110 kDa hexameric inorganic pyrophosphatase from Mycobacterium tuberculosis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32562252 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Romanov Roman S. . 2 Mariasina Sofia S. . 3 Efimov Sergey V. . 4 Klochkov Vladimir V. . 5 Rodina Elena V. . 6 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name Mt-PPase _Enzyme_commission_number 3.6.1.1 loop_ _Mol_system_component_name _Mol_label 'protein chain' $entity_1 'magnesium ion' $entity_MG 'inorganic orthophosphate molecule' $entity_PO4 stop_ _System_molecular_weight 125437 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; The assembly performes enzymatic reaction - hydrolysis of inorganic pyrophosphate with formation of two inorganic orthophosphate ions. It is constitutive enzyme of the host organism - Mycobacterium tuberculosis. Hydrolyzing inorganic pyrophosphate - the product of many biochemical processes - inorganic pyrophosphatase shifts the chemical equilibrium of these processes to the products and thus gives thermodynamical push to main biochemical cascades of the host organism. ; stop_ _Database_query_date . _Details ; Complex of homohexameric inorganic pyrophosphatase from Mycobacterium tuberculosis with magnesium ions and inorganic orthophosphate molecules. ; save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MQFDVTIEIPKGQRNKYEVD HETGRVRLDRYLYTPMAYPT DYGFIEDTLGDDGDPLDALV LLPQPVFPGVLVAARPVGMF RMVDEHGGDDKVLCVPAGDP RWDHVQDIGDVPAFELDAIK HFFVHYKDLEPGKFVKAADW VDRAEAEAEVQRSVERFKAG TH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 PHE 4 ASP 5 VAL 6 THR 7 ILE 8 GLU 9 ILE 10 PRO 11 LYS 12 GLY 13 GLN 14 ARG 15 ASN 16 LYS 17 TYR 18 GLU 19 VAL 20 ASP 21 HIS 22 GLU 23 THR 24 GLY 25 ARG 26 VAL 27 ARG 28 LEU 29 ASP 30 ARG 31 TYR 32 LEU 33 TYR 34 THR 35 PRO 36 MET 37 ALA 38 TYR 39 PRO 40 THR 41 ASP 42 TYR 43 GLY 44 PHE 45 ILE 46 GLU 47 ASP 48 THR 49 LEU 50 GLY 51 ASP 52 ASP 53 GLY 54 ASP 55 PRO 56 LEU 57 ASP 58 ALA 59 LEU 60 VAL 61 LEU 62 LEU 63 PRO 64 GLN 65 PRO 66 VAL 67 PHE 68 PRO 69 GLY 70 VAL 71 LEU 72 VAL 73 ALA 74 ALA 75 ARG 76 PRO 77 VAL 78 GLY 79 MET 80 PHE 81 ARG 82 MET 83 VAL 84 ASP 85 GLU 86 HIS 87 GLY 88 GLY 89 ASP 90 ASP 91 LYS 92 VAL 93 LEU 94 CYS 95 VAL 96 PRO 97 ALA 98 GLY 99 ASP 100 PRO 101 ARG 102 TRP 103 ASP 104 HIS 105 VAL 106 GLN 107 ASP 108 ILE 109 GLY 110 ASP 111 VAL 112 PRO 113 ALA 114 PHE 115 GLU 116 LEU 117 ASP 118 ALA 119 ILE 120 LYS 121 HIS 122 PHE 123 PHE 124 VAL 125 HIS 126 TYR 127 LYS 128 ASP 129 LEU 130 GLU 131 PRO 132 GLY 133 LYS 134 PHE 135 VAL 136 LYS 137 ALA 138 ALA 139 ASP 140 TRP 141 VAL 142 ASP 143 ARG 144 ALA 145 GLU 146 ALA 147 GLU 148 ALA 149 GLU 150 VAL 151 GLN 152 ARG 153 SER 154 VAL 155 GLU 156 ARG 157 PHE 158 LYS 159 ALA 160 GLY 161 THR 162 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P9WI55 IPYR_MYCTU . . . . . stop_ save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (MAGNESIUM ION)" _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_PO4 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PO4 (PHOSPHATE ION)" _BMRB_code PO4 _PDB_code PO4 _Molecular_mass 94.971 _Mol_charge -3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . -1 . ? O3 O3 O . -1 . ? O4 O4 O . -1 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB P O1 ? ? SING P O2 ? ? SING P O3 ? ? SING P O4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET23a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-13C; U-15N; U-2H]' $entity_PO4 50 mM 'natural abundance' $entity_MG 5 mM 'natural abundance' Arginine 50 mM 'natural abundance' Glutamate 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name PINE _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name RelaxFit _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_T1/R1_relaxation_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_1 save_ save_T2/R2_relaxation_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_1 save_ save_15N-(1H)_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-(1H) NOE' _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' 155 . mM pH 6.8 . pH pressure 1 . atm temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 . . . 1.000000000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCACO' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'protein chain' _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 C C 170.89 0.016 1 2 1 1 MET CA C 54.94 0.020 1 3 1 1 MET CB C 33.43 0.005 1 4 2 2 GLN H H 8.095 0.005 1 5 2 2 GLN C C 172.91 0.075 1 6 2 2 GLN CA C 53.95 0.032 1 7 2 2 GLN CB C 31.5 0.015 1 8 2 2 GLN N N 120.88 0.008 1 9 3 3 PHE H H 8.134 0.005 1 10 3 3 PHE C C 173.88 0.006 1 11 3 3 PHE CA C 54.3 0.018 1 12 3 3 PHE CB C 39.06 0.043 1 13 3 3 PHE N N 119.5 0.047 1 14 4 4 ASP H H 8.628 0.005 1 15 4 4 ASP C C 175.13 0.010 1 16 4 4 ASP CA C 53.61 0.038 1 17 4 4 ASP CB C 41.67 0.027 1 18 4 4 ASP N N 120.56 0.011 1 19 5 5 VAL H H 8.776 0.005 1 20 5 5 VAL C C 176 0.009 1 21 5 5 VAL CA C 59.34 0.018 1 22 5 5 VAL CB C 33.4 0.026 1 23 5 5 VAL N N 123.64 0.005 1 24 6 6 THR H H 8.23 0.005 1 25 6 6 THR C C 173.81 0.005 1 26 6 6 THR CA C 61.87 0.028 1 27 6 6 THR CB C 68.12 0.034 1 28 6 6 THR N N 124.24 0.005 1 29 7 7 ILE H H 8.729 0.005 1 30 7 7 ILE C C 174.73 0.026 1 31 7 7 ILE CA C 58.51 0.013 1 32 7 7 ILE CB C 34.28 0.005 1 33 7 7 ILE N N 128.25 0.005 1 34 8 8 GLU H H 9.425 0.007 1 35 8 8 GLU C C 174.05 0.005 1 36 8 8 GLU CA C 57.44 0.005 1 37 8 8 GLU N N 127.44 0.022 1 38 9 9 ILE H H 8.276 0.005 1 39 9 9 ILE CA C 58.02 0.005 1 40 9 9 ILE N N 114.28 0.022 1 41 10 10 PRO C C 175.32 0.005 1 42 10 10 PRO CA C 60.4 0.052 1 43 10 10 PRO CB C 31.93 0.051 1 44 11 11 LYS H H 7.868 0.005 1 45 11 11 LYS C C 177.88 0.011 1 46 11 11 LYS CA C 56.95 0.043 1 47 11 11 LYS CB C 32.69 0.030 1 48 11 11 LYS N N 122.82 0.010 1 49 12 12 GLY H H 9.072 0.005 1 50 12 12 GLY C C 174.3 0.005 1 51 12 12 GLY CA C 44.64 0.054 1 52 12 12 GLY N N 111.34 0.009 1 53 13 13 GLN H H 7.418 0.005 1 54 13 13 GLN C C 174.99 0.024 1 55 13 13 GLN CA C 55.36 0.025 1 56 13 13 GLN CB C 29.25 0.005 1 57 13 13 GLN N N 118.15 0.016 1 58 14 14 ARG H H 8.274 0.005 1 59 14 14 ARG C C 175.12 0.074 1 60 14 14 ARG CA C 55.24 0.051 1 61 14 14 ARG CB C 32.52 0.005 1 62 14 14 ARG N N 119.75 0.084 1 63 15 15 ASN H H 7.588 0.005 1 64 15 15 ASN C C 172.13 0.009 1 65 15 15 ASN CA C 52.15 0.039 1 66 15 15 ASN CB C 38.65 0.039 1 67 15 15 ASN N N 119.15 0.005 1 68 16 16 LYS H H 8.246 0.005 1 69 16 16 LYS C C 175.06 0.013 1 70 16 16 LYS CA C 55.15 0.032 1 71 16 16 LYS CB C 33.42 0.016 1 72 16 16 LYS N N 122.79 0.012 1 73 17 17 TYR H H 6.132 0.005 1 74 17 17 TYR C C 174.34 0.021 1 75 17 17 TYR CA C 56.65 0.023 1 76 17 17 TYR CB C 39.34 0.045 1 77 17 17 TYR N N 125.67 0.006 1 78 18 18 GLU H H 9.267 0.005 1 79 18 18 GLU C C 175.13 0.005 1 80 18 18 GLU CA C 54.21 0.046 1 81 18 18 GLU CB C 32.99 0.021 1 82 18 18 GLU N N 118.31 0.005 1 83 19 19 VAL H H 9.783 0.005 1 84 19 19 VAL C C 175.23 0.025 1 85 19 19 VAL CA C 61.38 0.021 1 86 19 19 VAL CB C 31.95 0.048 1 87 19 19 VAL N N 125.71 0.005 1 88 20 20 ASP H H 8.647 0.005 1 89 20 20 ASP C C 177.26 0.005 1 90 20 20 ASP CA C 53.17 0.057 1 91 20 20 ASP CB C 41.57 0.048 1 92 20 20 ASP N N 127.87 0.008 1 93 21 21 HIS H H 8.467 0.005 1 94 21 21 HIS C C 175.59 0.032 1 95 21 21 HIS CA C 57.57 0.055 1 96 21 21 HIS CB C 27.84 0.016 1 97 21 21 HIS N N 126.2 0.005 1 98 22 22 GLU H H 8.47 0.005 1 99 22 22 GLU C C 178.04 0.006 1 100 22 22 GLU CA C 58.12 0.066 1 101 22 22 GLU CB C 29.47 0.037 1 102 22 22 GLU N N 118.69 0.005 1 103 23 23 THR H H 7.62 0.005 1 104 23 23 THR C C 176.46 0.051 1 105 23 23 THR CA C 61.53 0.023 1 106 23 23 THR CB C 70.97 0.005 1 107 23 23 THR N N 106.73 0.021 1 108 24 24 GLY H H 8.494 0.005 1 109 24 24 GLY C C 173.78 0.014 1 110 24 24 GLY CA C 45.28 0.033 1 111 24 24 GLY N N 112.18 0.005 1 112 25 25 ARG H H 7.456 0.005 1 113 25 25 ARG C C 174.95 0.005 1 114 25 25 ARG CA C 54.81 0.030 1 115 25 25 ARG CB C 29.32 0.006 1 116 25 25 ARG N N 118.77 0.012 1 117 26 26 VAL H H 8.666 0.005 1 118 26 26 VAL C C 174.08 0.043 1 119 26 26 VAL CA C 61.74 0.049 1 120 26 26 VAL CB C 31.21 0.057 1 121 26 26 VAL N N 122.35 0.005 1 122 27 27 ARG H H 9.209 0.005 1 123 27 27 ARG C C 176.42 0.025 1 124 27 27 ARG CA C 53.34 0.029 1 125 27 27 ARG CB C 33.37 0.009 1 126 27 27 ARG N N 126.33 0.005 1 127 28 28 LEU H H 8.813 0.005 1 128 28 28 LEU C C 174.58 0.012 1 129 28 28 LEU CA C 54.35 0.061 1 130 28 28 LEU CB C 41.9 0.049 1 131 28 28 LEU N N 124.42 0.008 1 132 29 29 ASP H H 8.816 0.005 1 133 29 29 ASP C C 175.77 0.013 1 134 29 29 ASP CA C 55.84 0.061 1 135 29 29 ASP CB C 41.76 0.119 1 136 29 29 ASP N N 129.92 0.005 1 137 30 30 ARG H H 7.081 0.005 1 138 30 30 ARG C C 173.21 0.014 1 139 30 30 ARG CA C 54.13 0.039 1 140 30 30 ARG CB C 29.97 0.052 1 141 30 30 ARG N N 107.53 0.005 1 142 31 31 TYR H H 7.491 0.005 1 143 31 31 TYR C C 177.35 0.021 1 144 31 31 TYR CA C 56.14 0.042 1 145 31 31 TYR CB C 39.53 0.041 1 146 31 31 TYR N N 123.44 0.030 1 147 32 32 LEU H H 8.316 0.005 1 148 32 32 LEU C C 177.67 0.025 1 149 32 32 LEU CA C 56.68 0.007 1 150 32 32 LEU CB C 40.39 0.005 1 151 32 32 LEU N N 126.58 0.005 1 152 33 33 TYR H H 9.348 0.007 1 153 33 33 TYR C C 175.84 0.005 1 154 33 33 TYR CA C 58.71 0.014 1 155 33 33 TYR CB C 38.22 0.005 1 156 33 33 TYR N N 120.63 0.011 1 157 34 34 THR H H 6.906 0.005 1 158 34 34 THR CA C 56.22 0.007 1 159 34 34 THR CB C 68.67 0.005 1 160 34 34 THR N N 105.46 0.005 1 161 35 35 PRO C C 174.5 0.007 1 162 35 35 PRO CA C 62.15 0.036 1 163 35 35 PRO CB C 26.37 0.072 1 164 36 36 MET H H 7.942 0.005 1 165 36 36 MET C C 173.47 0.014 1 166 36 36 MET CA C 54.21 0.047 1 167 36 36 MET CB C 36.24 0.025 1 168 36 36 MET N N 118.81 0.022 1 169 37 37 ALA H H 7.362 0.005 1 170 37 37 ALA C C 176.03 0.005 1 171 37 37 ALA CA C 49.22 0.036 1 172 37 37 ALA CB C 20.53 0.012 1 173 37 37 ALA N N 120.01 0.010 1 174 38 38 TYR H H 7.782 0.005 1 175 38 38 TYR C C 177.46 0.005 1 176 38 38 TYR CA C 57.59 0.013 1 177 38 38 TYR CB C 36.76 0.005 1 178 38 38 TYR N N 120.8 0.012 1 179 39 39 PRO C C 175.43 0.006 1 180 39 39 PRO CA C 63.23 0.008 1 181 39 39 PRO CB C 30.41 0.005 1 182 40 40 THR H H 7.345 0.005 1 183 40 40 THR C C 172.14 0.015 1 184 40 40 THR CA C 59.48 0.021 1 185 40 40 THR CB C 71.62 0.059 1 186 40 40 THR N N 109.89 0.005 1 187 41 41 ASP H H 8.043 0.005 1 188 41 41 ASP C C 177.3 0.013 1 189 41 41 ASP CA C 55.95 0.051 1 190 41 41 ASP CB C 41.43 0.007 1 191 41 41 ASP N N 123.72 0.005 1 192 42 42 TYR H H 9.142 0.005 1 193 42 42 TYR C C 175.14 0.011 1 194 42 42 TYR CA C 56.42 0.073 1 195 42 42 TYR CB C 42.69 0.022 1 196 42 42 TYR N N 129.68 0.005 1 197 43 43 GLY H H 8.843 0.005 1 198 43 43 GLY C C 171.53 0.006 1 199 43 43 GLY CA C 46.26 0.066 1 200 43 43 GLY N N 120.33 0.008 1 201 44 44 PHE H H 8.163 0.005 1 202 44 44 PHE C C 172.23 0.016 1 203 44 44 PHE CA C 54.72 0.098 1 204 44 44 PHE CB C 40.82 0.022 1 205 44 44 PHE N N 122.02 0.023 1 206 45 45 ILE H H 8.635 0.005 1 207 45 45 ILE C C 176.77 0.005 1 208 45 45 ILE CA C 61.04 0.054 1 209 45 45 ILE CB C 36.73 0.038 1 210 45 45 ILE N N 120.73 0.064 1 211 46 46 GLU H H 8.3 0.005 1 212 46 46 GLU C C 175.91 0.006 1 213 46 46 GLU CA C 57.56 0.030 1 214 46 46 GLU CB C 28.9 0.039 1 215 46 46 GLU N N 130.28 0.005 1 216 47 47 ASP H H 8.289 0.005 1 217 47 47 ASP C C 173.5 0.011 1 218 47 47 ASP CA C 53.56 0.075 1 219 47 47 ASP CB C 37.02 0.007 1 220 47 47 ASP N N 116.43 0.010 1 221 48 48 THR H H 6.599 0.005 1 222 48 48 THR C C 173.7 0.006 1 223 48 48 THR CA C 59.37 0.054 1 224 48 48 THR CB C 73.95 0.019 1 225 48 48 THR N N 100.38 0.005 1 226 49 49 LEU H H 7.9 0.005 1 227 49 49 LEU C C 175.91 0.006 1 228 49 49 LEU CA C 54.55 0.023 1 229 49 49 LEU CB C 44.74 0.012 1 230 49 49 LEU N N 121.15 0.022 1 231 50 50 GLY H H 9.085 0.005 1 232 50 50 GLY C C 174.75 0.014 1 233 50 50 GLY CA C 43.86 0.041 1 234 50 50 GLY N N 112.87 0.005 1 235 51 51 ASP H H 8.875 0.005 1 236 51 51 ASP C C 175.87 0.011 1 237 51 51 ASP CA C 56.31 0.043 1 238 51 51 ASP CB C 40.36 0.005 1 239 51 51 ASP N N 121.75 0.026 1 240 52 52 ASP H H 7.664 0.005 1 241 52 52 ASP C C 177.12 0.034 1 242 52 52 ASP CA C 52.57 0.013 1 243 52 52 ASP CB C 39.59 0.005 1 244 52 52 ASP N N 115.31 0.005 1 245 53 53 GLY H H 7.571 0.005 1 246 53 53 GLY C C 172.25 0.005 1 247 53 53 GLY CA C 45.14 0.053 1 248 53 53 GLY N N 107.32 0.005 1 249 54 54 ASP H H 7.624 0.005 1 250 54 54 ASP C C 173.87 0.005 1 251 54 54 ASP CA C 51.23 0.005 1 252 54 54 ASP CB C 41.22 0.005 1 253 54 54 ASP N N 121.57 0.008 1 254 57 57 ASP C C 174.59 0.028 1 255 57 57 ASP CA C 54.31 0.037 1 256 57 57 ASP CB C 41.37 0.005 1 257 58 58 ALA H H 8.335 0.005 1 258 58 58 ALA C C 173.79 0.052 1 259 58 58 ALA CA C 49.82 0.035 1 260 58 58 ALA CB C 22.77 0.051 1 261 58 58 ALA N N 121.17 0.027 1 262 59 59 LEU H H 8.893 0.005 1 263 59 59 LEU C C 175.8 0.015 1 264 59 59 LEU CA C 52.66 0.027 1 265 59 59 LEU CB C 42.72 0.034 1 266 59 59 LEU N N 121.5 0.021 1 267 60 60 VAL H H 8.026 0.005 1 268 60 60 VAL C C 174.92 0.011 1 269 60 60 VAL CA C 59.58 0.052 1 270 60 60 VAL CB C 32.53 0.042 1 271 60 60 VAL N N 121.7 0.041 1 272 61 61 LEU H H 7.872 0.005 1 273 61 61 LEU C C 172.26 0.011 1 274 61 61 LEU CA C 54.75 0.038 1 275 61 61 LEU CB C 39.53 0.009 1 276 61 61 LEU N N 129.45 0.012 1 277 62 62 LEU H H 7.131 0.005 1 278 62 62 LEU C C 176.7 0.005 1 279 62 62 LEU CA C 50.84 0.011 1 280 62 62 LEU CB C 44.85 0.005 1 281 62 62 LEU N N 118.48 0.027 1 282 63 63 PRO C C 176.44 0.018 1 283 63 63 PRO CA C 63.55 0.044 1 284 63 63 PRO CB C 30.78 0.005 1 285 64 64 GLN H H 6.663 0.005 1 286 64 64 GLN C C 172.61 0.005 1 287 64 64 GLN CA C 52.17 0.005 1 288 64 64 GLN CB C 30.97 0.005 1 289 64 64 GLN N N 117.79 0.008 1 290 65 65 PRO C C 177.73 0.005 1 291 65 65 PRO CA C 62.41 0.029 1 292 65 65 PRO CB C 32.84 0.025 1 293 66 66 VAL H H 7.562 0.005 1 294 66 66 VAL C C 172.92 0.008 1 295 66 66 VAL CA C 57.57 0.039 1 296 66 66 VAL CB C 30.99 0.036 1 297 66 66 VAL N N 111.29 0.005 1 298 67 67 PHE H H 6.102 0.005 1 299 67 67 PHE C C 171.39 0.005 1 300 67 67 PHE CA C 54.91 0.028 1 301 67 67 PHE CB C 38.99 0.005 1 302 67 67 PHE N N 115.04 0.005 1 303 68 68 PRO C C 177.18 0.022 1 304 68 68 PRO CA C 63.36 0.028 1 305 68 68 PRO CB C 30.52 0.005 1 306 69 69 GLY H H 9.518 0.005 1 307 69 69 GLY C C 174.19 0.005 1 308 69 69 GLY CA C 44.18 0.063 1 309 69 69 GLY N N 111.5 0.005 1 310 70 70 VAL H H 7.129 0.005 1 311 70 70 VAL C C 174.2 0.015 1 312 70 70 VAL CA C 62.63 0.019 1 313 70 70 VAL CB C 31.78 0.023 1 314 70 70 VAL N N 123.4 0.021 1 315 71 71 LEU H H 8.703 0.005 1 316 71 71 LEU C C 176.64 0.019 1 317 71 71 LEU CA C 53.99 0.049 1 318 71 71 LEU CB C 44.81 0.048 1 319 71 71 LEU N N 127.51 0.006 1 320 72 72 VAL H H 9.226 0.005 1 321 72 72 VAL C C 174.42 0.015 1 322 72 72 VAL CA C 60.23 0.036 1 323 72 72 VAL CB C 34.94 0.043 1 324 72 72 VAL N N 121.16 0.005 1 325 73 73 ALA H H 8.611 0.005 1 326 73 73 ALA C C 177.59 0.005 1 327 73 73 ALA CA C 51.73 0.052 1 328 73 73 ALA CB C 17.41 0.011 1 329 73 73 ALA N N 130.65 0.005 1 330 74 74 ALA H H 9.472 0.005 1 331 74 74 ALA C C 172.8 0.016 1 332 74 74 ALA CA C 50.65 0.045 1 333 74 74 ALA CB C 23.33 0.043 1 334 74 74 ALA N N 130.43 0.005 1 335 75 75 ARG H H 8.482 0.005 1 336 75 75 ARG C C 173.47 0.005 1 337 75 75 ARG CA C 51.09 0.063 1 338 75 75 ARG CB C 30.84 0.005 1 339 75 75 ARG N N 115.21 0.032 1 340 76 76 PRO C C 177.21 0.005 1 341 77 77 VAL H H 9.12 0.005 1 342 77 77 VAL C C 172.41 0.005 1 343 77 77 VAL CA C 62.05 0.005 1 344 77 77 VAL N N 111.52 0.059 1 345 78 78 GLY H H 7.283 0.005 1 346 78 78 GLY C C 172.04 0.005 1 347 78 78 GLY CA C 44.57 0.018 1 348 78 78 GLY N N 100.63 0.026 1 349 79 79 MET H H 8.877 0.005 1 350 79 79 MET C C 170.63 0.008 1 351 79 79 MET CA C 55.38 0.028 1 352 79 79 MET CB C 37.43 0.005 1 353 79 79 MET N N 121.06 0.020 1 354 80 80 PHE H H 9.445 0.005 1 355 80 80 PHE C C 173.49 0.026 1 356 80 80 PHE CA C 55.29 0.034 1 357 80 80 PHE CB C 39.33 0.034 1 358 80 80 PHE N N 130.16 0.005 1 359 81 81 ARG H H 8.39 0.005 1 360 81 81 ARG C C 174.48 0.010 1 361 81 81 ARG CA C 54.44 0.058 1 362 81 81 ARG CB C 30.56 0.005 1 363 81 81 ARG N N 127.65 0.015 1 364 82 82 MET H H 8.005 0.005 1 365 82 82 MET C C 174.58 0.043 1 366 82 82 MET CA C 53.37 0.011 1 367 82 82 MET CB C 35.47 0.027 1 368 82 82 MET N N 121.82 0.070 1 369 83 83 VAL H H 8.11 0.005 1 370 83 83 VAL C C 174.92 0.012 1 371 83 83 VAL CA C 61.29 0.037 1 372 83 83 VAL CB C 33.32 0.013 1 373 83 83 VAL N N 123.17 0.032 1 374 84 84 ASP H H 8.74 0.005 1 375 84 84 ASP C C 176.55 0.012 1 376 84 84 ASP CA C 51.98 0.047 1 377 84 84 ASP CB C 41.87 0.020 1 378 84 84 ASP N N 129.29 0.007 1 379 85 85 GLU H H 8.832 0.005 1 380 85 85 GLU C C 176.69 0.009 1 381 85 85 GLU CA C 58.38 0.061 1 382 85 85 GLU CB C 26.55 0.042 1 383 85 85 GLU N N 119.2 0.050 1 384 86 86 HIS H H 8.462 0.005 1 385 86 86 HIS C C 174.4 0.005 1 386 86 86 HIS CA C 55.29 0.058 1 387 86 86 HIS CB C 29.05 0.078 1 388 86 86 HIS N N 120.26 0.035 1 389 87 87 GLY H H 7.853 0.005 1 390 87 87 GLY C C 172.94 0.008 1 391 87 87 GLY CA C 44.11 0.015 1 392 87 87 GLY N N 109.76 0.005 1 393 88 88 GLY H H 8.295 0.005 1 394 88 88 GLY C C 173.72 0.005 1 395 88 88 GLY CA C 45.58 0.027 1 396 88 88 GLY N N 110.29 0.005 1 397 89 89 ASP H H 8.348 0.005 1 398 89 89 ASP C C 173.55 0.017 1 399 89 89 ASP CA C 53.27 0.036 1 400 89 89 ASP CB C 42.01 0.005 1 401 89 89 ASP N N 125.87 0.044 1 402 90 90 ASP H H 7.348 0.005 1 403 90 90 ASP C C 176.3 0.016 1 404 90 90 ASP CA C 53.6 0.033 1 405 90 90 ASP CB C 43.08 0.042 1 406 90 90 ASP N N 122.75 0.018 1 407 91 91 LYS H H 8.927 0.005 1 408 91 91 LYS C C 175.2 0.025 1 409 91 91 LYS CA C 53.02 0.037 1 410 91 91 LYS CB C 33.76 0.005 1 411 91 91 LYS N N 117.09 0.016 1 412 92 92 VAL H H 8.85 0.005 1 413 92 92 VAL C C 174.26 0.005 1 414 92 92 VAL CA C 63.8 0.055 1 415 92 92 VAL CB C 31.72 0.022 1 416 92 92 VAL N N 127.16 0.005 1 417 93 93 LEU H H 8.927 0.005 1 418 93 93 LEU C C 175.04 0.012 1 419 93 93 LEU CA C 54.52 0.053 1 420 93 93 LEU N N 131.61 0.033 1 421 94 94 CYS H H 8.963 0.005 1 422 94 94 CYS C C 172.43 0.005 1 423 94 94 CYS CA C 56.2 0.065 1 424 94 94 CYS CB C 32.54 0.005 1 425 94 94 CYS N N 124.2 0.014 1 426 95 95 VAL H H 8.101 0.005 1 427 95 95 VAL C C 172.18 0.005 1 428 95 95 VAL CA C 56.96 0.013 1 429 95 95 VAL CB C 30.8 0.005 1 430 95 95 VAL N N 112.38 0.005 1 431 96 96 PRO C C 175.79 0.005 1 432 96 96 PRO CA C 62.84 0.014 1 433 96 96 PRO CB C 30.85 0.016 1 434 97 97 ALA H H 8.063 0.005 1 435 97 97 ALA C C 178.6 0.005 1 436 97 97 ALA CA C 51.14 0.025 1 437 97 97 ALA CB C 17.86 0.005 1 438 97 97 ALA N N 127.05 0.009 1 439 98 98 GLY C C 172.78 0.017 1 440 98 98 GLY CA C 45.68 0.029 1 441 99 99 ASP H H 6.603 0.005 1 442 99 99 ASP C C 175.57 0.005 1 443 99 99 ASP CA C 49.58 0.005 1 444 99 99 ASP CB C 42.91 0.005 1 445 99 99 ASP N N 118.54 0.009 1 446 100 100 PRO C C 178.86 0.006 1 447 100 100 PRO CA C 63.54 0.033 1 448 100 100 PRO CB C 31.47 0.005 1 449 101 101 ARG H H 8.434 0.005 1 450 101 101 ARG C C 176.13 0.005 1 451 101 101 ARG CA C 57.41 0.028 1 452 101 101 ARG CB C 27.92 0.012 1 453 101 101 ARG N N 120.41 0.034 1 454 102 102 TRP H H 7.684 0.005 1 455 102 102 TRP C C 177.01 0.008 1 456 102 102 TRP CA C 55.49 0.036 1 457 102 102 TRP CB C 28.73 0.016 1 458 102 102 TRP N N 115.89 0.005 1 459 103 103 ASP H H 7.419 0.005 1 460 103 103 ASP C C 176.85 0.008 1 461 103 103 ASP CA C 57.23 0.005 1 462 103 103 ASP CB C 39.84 0.005 1 463 103 103 ASP N N 122.38 0.005 1 464 104 104 HIS H H 8.191 0.005 1 465 104 104 HIS C C 174.48 0.005 1 466 104 104 HIS CA C 56.71 0.029 1 467 104 104 HIS CB C 28.49 0.005 1 468 104 104 HIS N N 126.28 0.005 1 469 105 105 VAL H H 7.619 0.005 1 470 105 105 VAL C C 174.29 0.045 1 471 105 105 VAL CA C 61.36 0.023 1 472 105 105 VAL CB C 29.67 0.005 1 473 105 105 VAL N N 123.55 0.023 1 474 106 106 GLN H H 9.507 0.005 1 475 106 106 GLN C C 174.54 0.005 1 476 106 106 GLN CA C 55.04 0.018 1 477 106 106 GLN CB C 29.9 0.099 1 478 106 106 GLN N N 126.12 0.005 1 479 107 107 ASP H H 8.45 0.005 1 480 107 107 ASP C C 177.56 0.011 1 481 107 107 ASP CA C 51.54 0.042 1 482 107 107 ASP CB C 43.79 0.010 1 483 107 107 ASP N N 121.51 0.033 1 484 108 108 ILE H H 9.898 0.005 1 485 108 108 ILE C C 176.69 0.024 1 486 108 108 ILE CA C 61.13 0.048 1 487 108 108 ILE CB C 38.43 0.039 1 488 108 108 ILE N N 124.69 0.014 1 489 109 109 GLY H H 8.01 0.005 1 490 109 109 GLY C C 174.85 0.010 1 491 109 109 GLY CA C 45.15 0.038 1 492 109 109 GLY N N 107.59 0.007 1 493 110 110 ASP H H 8.045 0.005 1 494 110 110 ASP C C 175.71 0.005 1 495 110 110 ASP CA C 54.17 0.018 1 496 110 110 ASP CB C 43.05 0.095 1 497 110 110 ASP N N 118.25 0.016 1 498 111 111 VAL H H 7.229 0.005 1 499 111 111 VAL C C 173.05 0.005 1 500 111 111 VAL CA C 59.29 0.010 1 501 111 111 VAL CB C 31.54 0.005 1 502 111 111 VAL N N 123.31 0.016 1 503 112 112 PRO C C 178.43 0.012 1 504 112 112 PRO CA C 62.72 0.036 1 505 112 112 PRO CB C 31.49 0.027 1 506 113 113 ALA H H 8.58 0.005 1 507 113 113 ALA C C 178.85 0.009 1 508 113 113 ALA CA C 55.14 0.053 1 509 113 113 ALA CB C 17.24 0.049 1 510 113 113 ALA N N 128.37 0.025 1 511 114 114 PHE H H 7.053 0.005 1 512 114 114 PHE C C 178.84 0.005 1 513 114 114 PHE CA C 59.14 0.052 1 514 114 114 PHE CB C 36.94 0.075 1 515 114 114 PHE N N 110.59 0.005 1 516 115 115 GLU H H 6.886 0.005 1 517 115 115 GLU C C 179.03 0.015 1 518 115 115 GLU CA C 57.69 0.112 1 519 115 115 GLU CB C 28.66 0.113 1 520 115 115 GLU N N 122.08 0.015 1 521 116 116 LEU H H 7.046 0.005 1 522 116 116 LEU C C 180.4 0.023 1 523 116 116 LEU CA C 57.47 0.009 1 524 116 116 LEU CB C 38.84 0.051 1 525 116 116 LEU N N 119.18 0.005 1 526 117 117 ASP H H 8.82 0.005 1 527 117 117 ASP C C 179.27 0.040 1 528 117 117 ASP CA C 56.93 0.026 1 529 117 117 ASP CB C 39.66 0.116 1 530 117 117 ASP N N 119.21 0.020 1 531 118 118 ALA H H 7.468 0.005 1 532 118 118 ALA C C 179 0.055 1 533 118 118 ALA CA C 55.16 0.026 1 534 118 118 ALA CB C 17.5 0.041 1 535 118 118 ALA N N 123.47 0.026 1 536 119 119 ILE H H 8.029 0.005 1 537 119 119 ILE C C 176.95 0.005 1 538 119 119 ILE CA C 65.82 0.008 1 539 119 119 ILE N N 118.7 0.028 1 540 120 120 LYS C C 176.39 0.005 1 541 120 120 LYS CA C 59.53 0.011 1 542 120 120 LYS CB C 31.86 0.005 1 543 121 121 HIS H H 8.272 0.005 1 544 121 121 HIS C C 177.28 0.009 1 545 121 121 HIS CA C 62.17 0.063 1 546 121 121 HIS CB C 31.84 0.025 1 547 121 121 HIS N N 118.46 0.005 1 548 122 122 PHE H H 7.798 0.005 1 549 122 122 PHE C C 176.23 0.027 1 550 122 122 PHE CA C 61.6 0.098 1 551 122 122 PHE CB C 37.9 0.005 1 552 122 122 PHE N N 115.59 0.022 1 553 123 123 PHE H H 7.571 0.005 1 554 123 123 PHE C C 176.85 0.018 1 555 123 123 PHE CA C 62.72 0.032 1 556 123 123 PHE CB C 38.63 0.058 1 557 123 123 PHE N N 116.4 0.041 1 558 124 124 VAL H H 8.291 0.005 1 559 124 124 VAL C C 177.06 0.040 1 560 124 124 VAL CA C 64.63 0.095 1 561 124 124 VAL N N 115.7 0.026 1 562 125 125 HIS H H 7.157 0.005 1 563 125 125 HIS C C 177.75 0.022 1 564 125 125 HIS CA C 56.2 0.035 1 565 125 125 HIS CB C 30.52 0.339 1 566 125 125 HIS N N 113.74 0.041 1 567 126 126 TYR H H 8.78 0.006 1 568 126 126 TYR C C 177.2 0.032 1 569 126 126 TYR CA C 60.09 0.074 1 570 126 126 TYR CB C 34.17 0.028 1 571 126 126 TYR N N 121.34 0.005 1 572 127 127 LYS H H 7.74 0.005 1 573 127 127 LYS C C 177.18 0.021 1 574 127 127 LYS CA C 54.94 0.037 1 575 127 127 LYS CB C 30.32 0.005 1 576 127 127 LYS N N 120.61 0.029 1 577 128 128 ASP H H 7.538 0.005 1 578 128 128 ASP C C 176.93 0.017 1 579 128 128 ASP CA C 56.66 0.017 1 580 128 128 ASP CB C 40.23 0.086 1 581 128 128 ASP N N 119.31 0.018 1 582 129 129 LEU H H 5.981 0.006 1 583 129 129 LEU C C 175.06 0.010 1 584 129 129 LEU CA C 53.25 0.041 1 585 129 129 LEU CB C 40.43 0.087 1 586 129 129 LEU N N 113.07 0.014 1 587 130 130 GLU H H 7.21 0.005 1 588 130 130 GLU C C 173.56 0.005 1 589 130 130 GLU CA C 53.35 0.005 1 590 130 130 GLU CB C 29.29 0.005 1 591 130 130 GLU N N 120.94 0.005 1 592 131 131 PRO C C 178.19 0.005 1 593 131 131 PRO CA C 63.02 0.028 1 594 132 132 GLY H H 8.457 0.005 1 595 132 132 GLY C C 173.6 0.010 1 596 132 132 GLY CA C 45.25 0.030 1 597 132 132 GLY N N 110.68 0.018 1 598 133 133 LYS H H 7.227 0.005 1 599 133 133 LYS C C 175.88 0.012 1 600 133 133 LYS CA C 54.06 0.028 1 601 133 133 LYS CB C 31.55 0.031 1 602 133 133 LYS N N 119.02 0.016 1 603 134 134 PHE H H 8.121 0.005 1 604 134 134 PHE C C 172.78 0.013 1 605 134 134 PHE CA C 56.77 0.017 1 606 134 134 PHE CB C 39.36 0.059 1 607 134 134 PHE N N 119.33 0.025 1 608 135 135 VAL H H 8.174 0.005 1 609 135 135 VAL C C 175.87 0.006 1 610 135 135 VAL CA C 62.12 0.028 1 611 135 135 VAL CB C 32.97 0.069 1 612 135 135 VAL N N 119.7 0.158 1 613 136 136 LYS H H 8.809 0.005 1 614 136 136 LYS C C 175.63 0.035 1 615 136 136 LYS CA C 55.97 0.028 1 616 136 136 LYS CB C 33.31 0.005 1 617 136 136 LYS N N 126.77 0.005 1 618 137 137 ALA H H 7.585 0.005 1 619 137 137 ALA C C 175.1 0.005 1 620 137 137 ALA CA C 51.61 0.010 1 621 137 137 ALA CB C 20.72 0.035 1 622 137 137 ALA N N 121.35 0.049 1 623 138 138 ALA H H 7.96 0.005 1 624 138 138 ALA C C 174.61 0.007 1 625 138 138 ALA CA C 51.38 0.066 1 626 138 138 ALA CB C 20.02 0.057 1 627 138 138 ALA N N 122.85 0.005 1 628 139 139 ASP H H 8.083 0.005 1 629 139 139 ASP C C 173.47 0.043 1 630 139 139 ASP CA C 53.08 0.041 1 631 139 139 ASP CB C 44.66 0.017 1 632 139 139 ASP N N 121.69 0.012 1 633 140 140 TRP H H 8.428 0.005 1 634 140 140 TRP C C 176.87 0.037 1 635 140 140 TRP CA C 56.35 0.046 1 636 140 140 TRP CB C 31.08 0.055 1 637 140 140 TRP N N 119.52 0.005 1 638 141 141 VAL H H 9.578 0.005 1 639 141 141 VAL C C 174.91 0.006 1 640 141 141 VAL CA C 59.26 0.042 1 641 141 141 VAL CB C 33.87 0.045 1 642 141 141 VAL N N 116.99 0.014 1 643 142 142 ASP H H 7.804 0.005 1 644 142 142 ASP C C 175.72 0.023 1 645 142 142 ASP CA C 53.08 0.032 1 646 142 142 ASP CB C 42.02 0.060 1 647 142 142 ASP N N 118.79 0.005 1 648 143 143 ARG H H 9.601 0.006 1 649 143 143 ARG C C 177.68 0.015 1 650 143 143 ARG CA C 59.79 0.026 1 651 143 143 ARG CB C 28.56 0.005 1 652 143 143 ARG N N 120.66 0.024 1 653 144 144 ALA H H 8.389 0.005 1 654 144 144 ALA C C 181.64 0.005 1 655 144 144 ALA CA C 55.07 0.010 1 656 144 144 ALA CB C 16.83 0.005 1 657 144 144 ALA N N 121.87 0.016 1 658 145 145 GLU H H 7.776 0.005 1 659 145 145 GLU C C 179.47 0.010 1 660 145 145 GLU CA C 58.75 0.077 1 661 145 145 GLU CB C 28.26 0.005 1 662 145 145 GLU N N 119.74 0.028 1 663 146 146 ALA H H 8.163 0.005 1 664 146 146 ALA C C 179.21 0.037 1 665 146 146 ALA CA C 54.29 0.044 1 666 146 146 ALA CB C 18.61 0.005 1 667 146 146 ALA N N 123.53 0.071 1 668 147 147 GLU H H 9.232 0.005 1 669 147 147 GLU C C 179.16 0.017 1 670 147 147 GLU CA C 59.71 0.052 1 671 147 147 GLU CB C 28.79 0.005 1 672 147 147 GLU N N 116.85 0.005 1 673 148 148 ALA H H 7.548 0.005 1 674 148 148 ALA C C 180.42 0.006 1 675 148 148 ALA CA C 54.61 0.039 1 676 148 148 ALA CB C 17.03 0.074 1 677 148 148 ALA N N 120.9 0.037 1 678 149 149 GLU H H 7.727 0.005 1 679 149 149 GLU C C 179.81 0.037 1 680 149 149 GLU CA C 57.97 0.049 1 681 149 149 GLU CB C 28.02 0.071 1 682 149 149 GLU N N 120.21 0.009 1 683 150 150 VAL H H 8.812 0.005 1 684 150 150 VAL C C 178.33 0.016 1 685 150 150 VAL CA C 67.09 0.044 1 686 150 150 VAL CB C 30.24 0.063 1 687 150 150 VAL N N 123.28 0.008 1 688 151 151 GLN H H 8.365 0.005 1 689 151 151 GLN C C 179.13 0.018 1 690 151 151 GLN CA C 59.21 0.051 1 691 151 151 GLN CB C 27.1 0.027 1 692 151 151 GLN N N 118.97 0.014 1 693 152 152 ARG H H 7.976 0.005 1 694 152 152 ARG C C 179.49 0.009 1 695 152 152 ARG CA C 59.43 0.085 1 696 152 152 ARG CB C 29.92 0.005 1 697 152 152 ARG N N 118.91 0.051 1 698 153 153 SER H H 8.174 0.005 1 699 153 153 SER C C 177.83 0.005 1 700 153 153 SER CA C 61.59 0.085 1 701 153 153 SER N N 117.58 0.006 1 702 154 154 VAL H H 8.755 0.005 1 703 154 154 VAL C C 178.76 0.009 1 704 154 154 VAL CA C 65.79 0.052 1 705 154 154 VAL CB C 31.05 0.056 1 706 154 154 VAL N N 130.05 0.005 1 707 155 155 GLU H H 7.896 0.005 1 708 155 155 GLU C C 180.12 0.032 1 709 155 155 GLU CA C 59.22 0.040 1 710 155 155 GLU CB C 28.01 0.041 1 711 155 155 GLU N N 120.5 0.017 1 712 156 156 ARG H H 8.215 0.005 1 713 156 156 ARG C C 178.75 0.039 1 714 156 156 ARG CA C 59.61 0.039 1 715 156 156 ARG CB C 30.05 0.027 1 716 156 156 ARG N N 118.93 0.008 1 717 157 157 PHE H H 7.473 0.005 1 718 157 157 PHE C C 177.58 0.011 1 719 157 157 PHE CA C 61.09 0.043 1 720 157 157 PHE CB C 38.6 0.037 1 721 157 157 PHE N N 119.92 0.021 1 722 158 158 LYS H H 8.093 0.005 1 723 158 158 LYS C C 177.76 0.008 1 724 158 158 LYS CA C 57.96 0.026 1 725 158 158 LYS CB C 31.71 0.005 1 726 158 158 LYS N N 118.84 0.008 1 727 159 159 ALA H H 7.587 0.005 1 728 159 159 ALA C C 178.59 0.012 1 729 159 159 ALA CA C 53.04 0.036 1 730 159 159 ALA CB C 17.87 0.033 1 731 159 159 ALA N N 121.09 0.017 1 732 160 160 GLY H H 7.482 0.005 1 733 160 160 GLY C C 173.99 0.025 1 734 160 160 GLY CA C 44.82 0.014 1 735 160 160 GLY N N 105.8 0.005 1 736 161 161 THR H H 7.515 0.005 1 737 161 161 THR C C 173.55 0.007 1 738 161 161 THR CA C 61.28 0.023 1 739 161 161 THR CB C 69.38 0.007 1 740 161 161 THR N N 113.52 0.005 1 741 162 162 HIS H H 7.746 0.005 1 742 162 162 HIS C C 178.87 0.005 1 743 162 162 HIS CA C 56.64 0.013 1 744 162 162 HIS CB C 29.56 0.005 1 745 162 162 HIS N N 126.04 0.036 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details 'Exact field strength: 700.13328967' loop_ _Software_label $software_2 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name 'protein chain' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 GLN N 0.282 0.010 2 5 VAL N 0.273 0.017 3 6 THR N 0.286 0.015 4 7 ILE N 0.288 0.018 5 8 GLU N 0.287 0.046 6 9 ILE N 0.314 0.024 7 11 LYS N 0.277 0.014 8 12 GLY N 0.288 0.012 9 13 GLN N 0.319 0.014 10 14 ARG N 0.309 0.016 11 15 ASN N 0.306 0.015 12 16 LYS N 0.280 0.010 13 17 TYR N 0.320 0.017 14 18 GLU N 0.315 0.013 15 19 VAL N 0.331 0.010 16 20 ASP N 0.360 0.014 17 21 HIS N 0.430 0.019 18 22 GLU N 0.472 0.018 19 23 THR N 0.359 0.020 20 24 GLY N 0.404 0.014 21 25 ARG N 0.433 0.015 22 26 VAL N 0.307 0.008 23 27 ARG N 0.342 0.013 24 28 LEU N 0.288 0.012 25 29 ASP N 0.310 0.012 26 30 ARG N 0.318 0.015 27 31 TYR N 0.472 0.053 28 32 LEU N 0.317 0.011 29 33 TYR N 0.369 0.022 30 36 MET N 0.253 0.013 31 37 ALA N 0.290 0.011 32 38 TYR N 0.305 0.011 33 40 THR N 0.303 0.012 34 41 ASP N 0.314 0.014 35 42 TYR N 0.281 0.012 36 43 GLY N 0.287 0.019 37 44 PHE N 0.381 0.027 38 46 GLU N 0.334 0.012 39 47 ASP N 0.325 0.008 40 48 THR N 0.292 0.010 41 49 LEU N 0.288 0.014 42 50 GLY N 0.314 0.010 43 51 ASP N 0.329 0.020 44 52 ASP N 0.410 0.031 45 53 GLY N 0.329 0.015 46 54 ASP N 0.353 0.016 47 58 ALA N 0.278 0.019 48 59 LEU N 0.362 0.032 49 60 VAL N 0.317 0.022 50 61 LEU N 0.279 0.015 51 62 LEU N 0.269 0.008 52 64 GLN N 0.299 0.015 53 66 VAL N 0.274 0.012 54 67 PHE N 0.358 0.011 55 69 GLY N 0.278 0.018 56 70 VAL N 0.306 0.012 57 71 LEU N 0.287 0.013 58 72 VAL N 0.284 0.017 59 73 ALA N 0.286 0.011 60 74 ALA N 0.292 0.008 61 75 ARG N 0.303 0.017 62 77 VAL N 0.390 0.032 63 78 GLY N 0.232 0.027 64 79 MET N 0.285 0.014 65 80 PHE N 0.281 0.024 66 81 ARG N 0.294 0.011 67 82 MET N 0.323 0.062 68 83 VAL N 0.310 0.008 69 84 ASP N 0.356 0.016 70 86 HIS N 0.467 0.033 71 87 GLY N 0.454 0.021 72 88 GLY N 0.452 0.013 73 89 ASP N 0.402 0.013 74 90 ASP N 0.535 0.027 75 91 LYS N 0.286 0.009 76 92 VAL N 0.272 0.024 77 93 LEU N 0.296 0.018 78 94 CYS N 0.296 0.018 79 95 VAL N 0.295 0.016 80 97 ALA N 0.297 0.009 81 99 ASP N 0.287 0.010 82 101 ARG N 0.294 0.016 83 102 TRP N 0.249 0.009 84 103 ASP N 0.285 0.008 85 104 HIS N 0.487 0.055 86 105 VAL N 0.299 0.010 87 106 GLN N 0.237 0.013 88 107 ASP N 0.258 0.012 89 108 ILE N 0.270 0.011 90 109 GLY N 0.286 0.011 91 110 ASP N 0.282 0.014 92 111 VAL N 0.265 0.012 93 113 ALA N 0.267 0.007 94 114 PHE N 0.308 0.014 95 115 GLU N 0.327 0.014 96 116 LEU N 0.282 0.018 97 118 ALA N 0.255 0.026 98 119 ILE N 0.276 0.029 99 121 HIS N 0.281 0.011 100 122 PHE N 0.289 0.022 101 123 PHE N 0.287 0.022 102 124 VAL N 0.308 0.026 103 125 HIS N 0.313 0.017 104 126 TYR N 0.305 0.021 105 127 LYS N 0.318 0.013 106 128 ASP N 0.313 0.020 107 129 LEU N 0.363 0.026 108 130 GLU N 0.313 0.012 109 132 GLY N 0.384 0.023 110 133 LYS N 0.420 0.015 111 135 VAL N 0.417 0.010 112 136 LYS N 0.394 0.016 113 138 ALA N 0.326 0.009 114 139 ASP N 0.306 0.013 115 140 TRP N 0.280 0.007 116 141 VAL N 0.283 0.012 117 142 ASP N 0.286 0.009 118 143 ARG N 0.274 0.008 119 144 ALA N 0.300 0.011 120 145 GLU N 0.297 0.013 121 146 ALA N 0.311 0.014 122 147 GLU N 0.263 0.014 123 148 ALA N 0.274 0.013 124 149 GLU N 0.314 0.012 125 150 VAL N 0.293 0.021 126 151 GLN N 0.300 0.011 127 152 ARG N 0.343 0.014 128 153 SER N 0.317 0.022 129 154 VAL N 0.325 0.018 130 155 GLU N 0.315 0.011 131 156 ARG N 0.307 0.011 132 157 PHE N 0.306 0.010 133 158 LYS N 0.333 0.012 134 160 GLY N 0.750 0.020 135 161 THR N 1.055 0.023 136 162 HIS N 0.968 0.020 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'Exact field strength: 700.13328967' loop_ _Software_label $software_2 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type (I+)+(I-) _T2_value_units s-1 _Mol_system_component_name 'protein chain' _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 GLN N 50.794 1.334 . . 2 5 VAL N 49.279 2.367 . . 3 6 THR N 53.671 2.721 . . 4 7 ILE N 59.450 2.262 . . 5 8 GLU N 69.888 5.878 . . 6 9 ILE N 55.385 7.432 . . 7 11 LYS N 49.982 1.579 . . 8 12 GLY N 55.760 2.333 . . 9 13 GLN N 61.503 2.116 . . 10 14 ARG N 52.666 3.010 . . 11 15 ASN N 63.755 3.991 . . 12 16 LYS N 55.523 2.392 . . 13 17 TYR N 47.220 1.924 . . 14 18 GLU N 55.082 1.499 . . 15 19 VAL N 50.259 1.658 . . 16 20 ASP N 55.265 1.055 . . 17 21 HIS N 45.117 1.955 . . 18 22 GLU N 49.344 2.569 . . 19 23 THR N 54.305 3.756 . . 20 24 GLY N 53.945 2.454 . . 21 25 ARG N 54.560 1.998 . . 22 26 VAL N 47.923 0.982 . . 23 27 ARG N 56.758 2.331 . . 24 28 LEU N 51.245 1.892 . . 25 29 ASP N 54.491 1.739 . . 26 30 ARG N 55.018 1.282 . . 27 31 TYR N 50.594 0.975 . . 28 32 LEU N 61.127 2.590 . . 29 33 TYR N 63.155 7.340 . . 30 36 MET N 55.651 2.068 . . 31 37 ALA N 54.009 1.920 . . 32 38 TYR N 48.823 1.806 . . 33 40 THR N 54.477 1.179 . . 34 41 ASP N 51.919 1.862 . . 35 42 TYR N 54.326 2.274 . . 36 43 GLY N 64.765 4.647 . . 37 44 PHE N 59.150 5.794 . . 38 46 GLU N 56.440 1.624 . . 39 47 ASP N 54.624 1.029 . . 40 48 THR N 56.900 3.153 . . 41 49 LEU N 48.632 1.171 . . 42 50 GLY N 51.003 2.403 . . 43 51 ASP N 53.826 2.090 . . 44 52 ASP N 61.198 5.827 . . 45 53 GLY N 55.101 2.785 . . 46 54 ASP N 51.171 2.211 . . 47 58 ALA N 56.759 3.171 . . 48 59 LEU N 48.249 3.775 . . 49 60 VAL N 50.363 2.551 . . 50 61 LEU N 54.728 2.269 . . 51 62 LEU N 50.104 0.742 . . 52 64 GLN N 54.065 1.744 . . 53 66 VAL N 52.241 1.184 . . 54 67 PHE N 40.475 0.996 . . 55 69 GLY N 50.541 1.884 . . 56 70 VAL N 51.281 1.905 . . 57 71 LEU N 57.891 1.297 . . 58 72 VAL N 56.645 2.381 . . 59 73 ALA N 58.819 1.148 . . 60 74 ALA N 62.840 2.496 . . 61 75 ARG N 57.743 3.318 . . 62 77 VAL N 52.063 3.590 . . 63 78 GLY N 42.390 3.504 . . 64 79 MET N 59.289 2.604 . . 65 80 PHE N 52.188 2.314 . . 66 81 ARG N 59.872 2.543 . . 67 82 MET N 61.840 3.741 . . 68 83 VAL N 53.095 1.722 . . 69 84 ASP N 54.426 2.327 . . 70 86 HIS N 60.506 4.774 . . 71 87 GLY N 45.363 1.199 . . 72 88 GLY N 45.834 1.087 . . 73 89 ASP N 57.460 3.201 . . 74 90 ASP N 50.190 3.565 . . 75 91 LYS N 59.896 3.445 . . 76 92 VAL N 53.040 1.802 . . 77 93 LEU N 59.959 2.411 . . 78 94 CYS N 52.686 3.298 . . 79 95 VAL N 56.337 2.705 . . 80 97 ALA N 60.487 1.975 . . 81 99 ASP N 49.791 0.994 . . 82 101 ARG N 64.851 3.237 . . 83 102 TRP N 57.296 3.021 . . 84 103 ASP N 50.943 2.932 . . 85 104 HIS N 67.671 8.314 . . 86 105 VAL N 56.736 2.099 . . 87 106 GLN N 58.177 4.477 . . 88 107 ASP N 55.687 2.704 . . 89 108 ILE N 55.756 1.752 . . 90 109 GLY N 69.720 3.862 . . 91 110 ASP N 68.935 4.318 . . 92 111 VAL N 54.257 1.753 . . 93 113 ALA N 58.165 1.974 . . 94 114 PHE N 55.624 2.329 . . 95 115 GLU N 57.749 3.576 . . 96 116 LEU N 62.547 3.733 . . 97 118 ALA N 53.064 4.114 . . 98 119 ILE N 65.732 4.023 . . 99 121 HIS N 57.270 3.138 . . 100 122 PHE N 61.948 4.334 . . 101 123 PHE N 70.435 5.485 . . 102 124 VAL N 69.433 4.305 . . 103 125 HIS N 61.169 3.066 . . 104 126 TYR N 69.481 4.933 . . 105 127 LYS N 34.290 2.159 . . 106 128 ASP N 54.672 2.348 . . 107 129 LEU N 53.508 4.083 . . 108 130 GLU N 55.418 2.130 . . 109 132 GLY N 42.631 1.696 . . 110 133 LYS N 50.899 1.241 . . 111 135 VAL N 50.716 0.959 . . 112 136 LYS N 54.290 2.438 . . 113 138 ALA N 46.754 1.615 . . 114 139 ASP N 43.815 1.348 . . 115 140 TRP N 51.896 1.124 . . 116 141 VAL N 58.154 2.381 . . 117 142 ASP N 59.401 1.120 . . 118 143 ARG N 58.035 1.309 . . 119 144 ALA N 57.439 1.484 . . 120 145 GLU N 61.790 2.455 . . 121 146 ALA N 65.792 2.803 . . 122 147 GLU N 64.704 1.786 . . 123 148 ALA N 62.679 2.523 . . 124 149 GLU N 63.696 2.183 . . 125 150 VAL N 57.413 3.372 . . 126 151 GLN N 62.249 2.478 . . 127 152 ARG N 63.317 2.219 . . 128 153 SER N 59.483 4.401 . . 129 154 VAL N 61.179 2.815 . . 130 155 GLU N 48.090 1.815 . . 131 156 ARG N 63.994 2.142 . . 132 157 PHE N 59.546 2.290 . . 133 158 LYS N 61.340 2.196 . . 134 160 GLY N 28.760 0.617 . . 135 161 THR N 9.937 0.351 . . 136 162 HIS N 4.596 0.222 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details 'Exact field strength: 700.13328967' loop_ _Software_label $software_2 $software_5 stop_ loop_ _Experiment_label '15N-(1H) NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'protein chain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type IzSz _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 GLN 0.621 0.008 5 VAL 0.903 0.014 6 THR 0.905 0.015 7 ILE 1.000 0.013 8 GLU 0.889 0.023 9 ILE 0.909 0.027 11 LYS 0.879 0.011 12 GLY 0.881 0.011 13 GLN 0.977 0.016 14 ARG 0.667 0.019 15 ASN 0.718 0.018 16 LYS 1.002 0.013 17 TYR 0.851 0.010 18 GLU 0.890 0.011 19 VAL 0.841 0.012 20 ASP 0.856 0.008 21 HIS 0.685 0.016 22 GLU 0.548 0.012 23 THR 0.563 0.022 24 GLY 0.758 0.016 25 ARG 0.722 0.009 26 VAL 0.775 0.007 27 ARG 0.968 0.013 28 LEU 0.893 0.009 29 ASP 0.910 0.014 30 ARG 0.913 0.015 31 TYR 0.931 0.040 32 LEU 0.926 0.011 33 TYR 0.895 0.031 36 MET 0.839 0.008 37 ALA 0.951 0.009 38 TYR 0.983 0.011 40 THR 0.878 0.012 41 ASP 0.921 0.011 42 TYR 0.873 0.014 43 GLY 0.755 0.018 44 PHE 0.883 0.020 46 GLU 0.895 0.010 47 ASP 0.844 0.010 48 THR 0.851 0.015 49 LEU 0.905 0.010 50 GLY 0.869 0.013 51 ASP 0.711 0.015 52 ASP 0.934 0.029 53 GLY 0.802 0.015 54 ASP 0.732 0.013 58 ALA 0.931 0.016 59 LEU 0.927 0.054 60 VAL 0.893 0.012 61 LEU 1.049 0.012 62 LEU 0.844 0.008 64 GLN 0.842 0.011 66 VAL 0.968 0.011 67 PHE 0.741 0.008 69 GLY 0.934 0.014 70 VAL 1.088 0.017 71 LEU 1.004 0.012 72 VAL 0.856 0.012 73 ALA 0.802 0.008 74 ALA 0.858 0.013 75 ARG 0.993 0.015 77 VAL 1.019 0.026 78 GLY 1.078 0.034 79 MET 0.911 0.012 80 PHE 0.924 0.015 81 ARG 0.962 0.015 82 MET 0.676 0.097 83 VAL 0.825 0.011 84 ASP 0.813 0.011 86 HIS 0.782 0.019 87 GLY 0.656 0.012 88 GLY 0.595 0.008 89 ASP 0.767 0.013 90 ASP 0.702 0.019 91 LYS 0.804 0.011 92 VAL 0.976 0.014 93 LEU 1.046 0.014 94 CYS 0.953 0.017 95 VAL 1.010 0.015 97 ALA 0.964 0.009 99 ASP 0.729 0.008 101 ARG 0.870 0.014 102 TRP 0.951 0.022 103 ASP 0.971 0.016 104 HIS 1.024 0.036 105 VAL 0.976 0.014 106 GLN 0.808 0.019 107 ASP 0.871 0.020 108 ILE 0.958 0.013 109 GLY 0.899 0.012 110 ASP 0.917 0.015 111 VAL 1.009 0.012 113 ALA 0.824 0.011 114 PHE 0.815 0.014 115 GLU 0.850 0.019 116 LEU 0.917 0.020 118 ALA 0.871 0.064 119 ILE 0.888 0.020 121 HIS 1.042 0.020 122 PHE 0.973 0.018 123 PHE 0.878 0.019 124 VAL 1.075 0.024 125 HIS 1.019 0.018 126 TYR 0.991 0.018 127 LYS 0.823 0.014 128 ASP 0.879 0.015 129 LEU 0.904 0.013 130 GLU 0.947 0.012 132 GLY 0.592 0.021 133 LYS 0.679 0.007 135 VAL 0.676 0.007 136 LYS 0.694 0.012 138 ALA 0.785 0.007 139 ASP 0.751 0.011 140 TRP 0.838 0.009 141 VAL 0.879 0.012 142 ASP 0.890 0.008 143 ARG 0.945 0.012 144 ALA 0.842 0.012 145 GLU 0.950 0.015 146 ALA 0.950 0.018 147 GLU 0.891 0.013 148 ALA 0.993 0.014 149 GLU 0.951 0.016 150 VAL 0.872 0.017 151 GLN 0.873 0.015 152 ARG 0.945 0.040 153 SER 0.867 0.022 154 VAL 0.900 0.016 155 GLU 0.824 0.012 156 ARG 0.925 0.010 157 PHE 1.041 0.017 158 LYS 0.801 0.011 160 GLY 0.319 0.004 161 THR 0.196 0.003 162 HIS 0.458 0.003 stop_ save_ save_order_parameters_1 _Saveframe_category S2_parameters _Details 'Exact field strength: 700.13328967' loop_ _Software_label $software_2 $software_5 stop_ loop_ _Sample_label $sample_1 $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'protein chain' _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 2 GLN N . 0.868 0.025 . . . . . . . . . . . . 5 VAL N . 0.884 0.042 . . . . . . . . . . . . 6 THR N . 0.955 0.041 . . . . . . . . . . . . 7 ILE N . 0.999 0.004 . . . . . . . . . . . . 8 GLU N . 0.956 0.077 . . . . . . . . . . . . 9 ILE N . 0.947 0.078 . . . . . . . . . . . . 11 LYS N . 0.896 0.028 . . . . . . . . . . . . 12 GLY N . 0.935 0.038 . . . . . . . . . . . . 13 GLN N . 0.986 0.022 . . . . . . . . . . . . 14 ARG N . 0.939 0.046 . . . . . . . . . . . . 15 ASN N . 0.944 0.052 . . . . . . . . . . . . 16 LYS N . 0.981 0.026 . . . . . . . . . . . . 17 TYR N . 0.847 0.033 . . . . . . . . . . . . 18 GLU N . 0.982 0.019 . . . . . . . . . . . . 19 VAL N . 0.902 0.030 . . . . . . . . . . . . 20 ASP N . 0.987 0.014 . . . . . . . . . . . . 21 HIS N . 0.808 0.034 . . . . . . . . . . . . 22 GLU N . 0.885 0.046 . . . . . . . . . . . . 23 THR N . 0.956 0.049 . . . . . . . . . . . . 24 GLY N . 0.962 0.035 . . . . . . . . . . . . 25 ARG N . 0.972 0.028 . . . . . . . . . . . . 26 VAL N . 0.859 0.018 . . . . . . . . . . . . 27 ARG N . 0.992 0.016 . . . . . . . . . . . . 28 LEU N . 0.919 0.034 . . . . . . . . . . . . 29 ASP N . 0.973 0.025 . . . . . . . . . . . . 30 ARG N . 0.983 0.018 . . . . . . . . . . . . 31 TYR N . 0.907 0.018 . . . . . . . . . . . . 32 LEU N . 0.983 0.026 . . . . . . . . . . . . 33 TYR N . 0.981 0.046 . . . . . . . . . . . . 36 MET N . 0.824 0.037 . . . . . . . . . . . . 37 ALA N . 0.965 0.029 . . . . . . . . . . . . 38 TYR N . 0.876 0.033 . . . . . . . . . . . . 40 THR N . 0.975 0.019 . . . . . . . . . . . . 41 ASP N . 0.932 0.033 . . . . . . . . . . . . 42 TYR N . 0.910 0.038 . . . . . . . . . . . . 43 GLY N . 0.907 0.072 . . . . . . . . . . . . 44 PHE N . 0.983 0.037 . . . . . . . . . . . . 46 GLU N . 0.993 0.012 . . . . . . . . . . . . 47 ASP N . 0.979 0.016 . . . . . . . . . . . . 48 THR N . 0.950 0.037 . . . . . . . . . . . . 49 LEU N . 0.871 0.022 . . . . . . . . . . . . 50 GLY N . 0.912 0.041 . . . . . . . . . . . . 51 ASP N . 0.961 0.032 . . . . . . . . . . . . 52 ASP N . 0.991 0.030 . . . . . . . . . . . . 53 GLY N . 0.971 0.035 . . . . . . . . . . . . 54 ASP N . 0.916 0.039 . . . . . . . . . . . . 58 ALA N . 0.904 0.055 . . . . . . . . . . . . 59 LEU N . 0.864 0.067 . . . . . . . . . . . . 60 VAL N . 0.902 0.045 . . . . . . . . . . . . 61 LEU N . 0.972 0.031 . . . . . . . . . . . . 62 LEU N . 0.872 0.019 . . . . . . . . . . . . 64 GLN N . 0.965 0.027 . . . . . . . . . . . . 66 VAL N . 0.937 0.021 . . . . . . . . . . . . 67 PHE N . 0.726 0.018 . . . . . . . . . . . . 69 GLY N . 0.907 0.034 . . . . . . . . . . . . 70 VAL N . 0.919 0.034 . . . . . . . . . . . . 71 LEU N . 0.999 0.003 . . . . . . . . . . . . 72 VAL N . 0.924 0.047 . . . . . . . . . . . . 73 ALA N . 0.919 0.022 . . . . . . . . . . . . 74 ALA N . 0.951 0.035 . . . . . . . . . . . . 75 ARG N . 0.988 0.025 . . . . . . . . . . . . 77 VAL N . 0.930 0.057 . . . . . . . . . . . . 78 GLY N . 0.758 0.065 . . . . . . . . . . . . 79 MET N . 0.926 0.046 . . . . . . . . . . . . 80 PHE N . 0.935 0.039 . . . . . . . . . . . . 81 ARG N . 0.952 0.039 . . . . . . . . . . . . 82 MET N . 0.946 0.060 . . . . . . . . . . . . 83 VAL N . 0.949 0.030 . . . . . . . . . . . . 84 ASP N . 0.967 0.034 . . . . . . . . . . . . 86 HIS N . 0.992 0.024 . . . . . . . . . . . . 87 GLY N . 0.813 0.021 . . . . . . . . . . . . 88 GLY N . 0.822 0.019 . . . . . . . . . . . . 89 ASP N . 0.990 0.023 . . . . . . . . . . . . 90 ASP N . 0.894 0.061 . . . . . . . . . . . . 91 LYS N . 0.915 0.054 . . . . . . . . . . . . 92 VAL N . 0.949 0.030 . . . . . . . . . . . . 93 LEU N . 0.999 0.005 . . . . . . . . . . . . 94 CYS N . 0.936 0.052 . . . . . . . . . . . . 95 VAL N . 0.986 0.024 . . . . . . . . . . . . 97 ALA N . 1.000 0.002 . . . . . . . . . . . . 99 ASP N . 0.892 0.017 . . . . . . . . . . . . 101 ARG N . 0.957 0.043 . . . . . . . . . . . . 102 TRP N . 0.810 0.054 . . . . . . . . . . . . 103 ASP N . 0.907 0.052 . . . . . . . . . . . . 104 HIS N . 0.986 0.042 . . . . . . . . . . . . 105 VAL N . 0.992 0.016 . . . . . . . . . . . . 106 GLN N . 0.767 0.075 . . . . . . . . . . . . 107 ASP N . 0.838 0.041 . . . . . . . . . . . . 108 ILE N . 0.879 0.031 . . . . . . . . . . . . 109 GLY N . 0.930 0.053 . . . . . . . . . . . . 110 ASP N . 0.916 0.066 . . . . . . . . . . . . 111 VAL N . 0.970 0.027 . . . . . . . . . . . . 113 ALA N . 0.864 0.033 . . . . . . . . . . . . 114 PHE N . 0.977 0.027 . . . . . . . . . . . . 115 GLU N . 0.984 0.029 . . . . . . . . . . . . 116 LEU N . 0.916 0.060 . . . . . . . . . . . . 118 ALA N . 0.824 0.072 . . . . . . . . . . . . 119 ILE N . 0.898 0.073 . . . . . . . . . . . . 121 HIS N . 0.989 0.023 . . . . . . . . . . . . 122 PHE N . 0.933 0.061 . . . . . . . . . . . . 123 PHE N . 0.938 0.068 . . . . . . . . . . . . 124 VAL N . 0.970 0.042 . . . . . . . . . . . . 125 HIS N . 0.999 0.007 . . . . . . . . . . . . 126 TYR N . 0.962 0.054 . . . . . . . . . . . . 127 LYS N . 0.615 0.038 . . . . . . . . . . . . 128 ASP N . 0.971 0.031 . . . . . . . . . . . . 129 LEU N . 0.943 0.056 . . . . . . . . . . . . 130 GLU N . 0.984 0.023 . . . . . . . . . . . . 132 GLY N . 0.765 0.029 . . . . . . . . . . . . 133 LYS N . 0.912 0.021 . . . . . . . . . . . . 135 VAL N . 0.909 0.017 . . . . . . . . . . . . 136 LYS N . 0.965 0.034 . . . . . . . . . . . . 138 ALA N . 0.838 0.030 . . . . . . . . . . . . 139 ASP N . 0.786 0.024 . . . . . . . . . . . . 140 TRP N . 0.908 0.020 . . . . . . . . . . . . 141 VAL N . 0.921 0.042 . . . . . . . . . . . . 142 ASP N . 0.928 0.020 . . . . . . . . . . . . 143 ARG N . 0.891 0.024 . . . . . . . . . . . . 144 ALA N . 0.972 0.023 . . . . . . . . . . . . 145 GLU N . 0.962 0.036 . . . . . . . . . . . . 146 ALA N . 0.981 0.029 . . . . . . . . . . . . 147 GLU N . 0.857 0.035 . . . . . . . . . . . . 148 ALA N . 0.891 0.045 . . . . . . . . . . . . 149 GLU N . 0.984 0.023 . . . . . . . . . . . . 150 VAL N . 0.946 0.053 . . . . . . . . . . . . 151 GLN N . 0.974 0.030 . . . . . . . . . . . . 152 ARG N . 0.989 0.020 . . . . . . . . . . . . 153 SER N . 0.980 0.037 . . . . . . . . . . . . 154 VAL N . 0.989 0.022 . . . . . . . . . . . . 155 GLU N . 0.862 0.032 . . . . . . . . . . . . 156 ARG N . 0.985 0.022 . . . . . . . . . . . . 157 PHE N . 0.999 0.005 . . . . . . . . . . . . 158 LYS N . 0.981 0.023 . . . . . . . . . . . . 160 GLY N . 0.515 0.011 . . . . . . . . . . . . 161 THR N . 0.178 0.006 . . . . . . . . . . . . 162 HIS N . 0.082 0.004 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_