data_50410 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR signal assignments and backbone dynamics of the apo-C-terminal domain of orange carotenoid protein from cyanobacteria ; _BMRB_accession_number 50410 _BMRB_flat_file_name bmr50410.str _Entry_type original _Submission_date 2020-07-25 _Accession_date 2020-07-25 _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 Maksimov Eugene G. . 2 Slonimskiy Yury . . 3 Laptev Gennady . . 4 Blokhin Dmitry . . 5 Chang Chi-Fon . . 6 Friedrich Thomas . . 7 Sluchanko Nikolai . . 8 Polshakov Vladimir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 705 "13C chemical shifts" 496 "15N chemical shifts" 129 "T1 relaxation values" 108 "T2 relaxation values" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-03 original BMRB . stop_ _Original_release_date 2020-07-27 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignment and backbone dynamics of a C-terminal domain homolog of orange carotenoid protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32939684 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maksimov Eugene G. . 2 Laptev 'Gennady Yu' Y. . 3 Blokhin Dmitriy S. . 4 Klochkov Vladimir V. . 5 Slonimskiy Yury B. . 6 Sluchanko Nikolai N. . 7 Friedrich Thomas . . 8 Chang Chi-Fon F. . 9 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_ISSN 1874-270X _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 apoCTDH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ApoCTDH $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function ; Recently, it was demonstrated that C-terminal domain homologs (CTDHs) of orange craotenoid protein (OCP) are standalone carotenoproteins participating in multidirectional carotenoid transfer between membranes and proteins. Non-covalent embedment of keto-carotenoid causes dimerization of the small 16-kDa water-soluble CTDH protein; however, dynamic interactions of CTDH with membranes and other proteins apparently require the monomeric state. Although crystallography recently provided static snapshots of the Anabaena CTDH (AnaCTDH) spatial structure in the apoform, predicting mobility of some putative functional segments, no crystallographic information on the holo-form of CTDH is presently available. C-terminal domain homolog (AnaCTDH) of OCP from Anabaena are of special interest as it was the first protein species shown to extract carotenoid molecules from membranes and provide for interprotein carotenoid transfer in vitro. Thus, CTDH presumably plays a role of the carotenoid shuttle between membrane and carotenoproteins. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; MGKAAESLPNIQIKSIAGIT EPTILQYFATLNAGEFAATA ALFAVDGVMYPPFESGIVGP DAIAAYLQQEAQGIKAEPQQ GLAETSEDGHTQVQVSGKAQ TSWCGVNVLWLFTLNQEKQI IHTQIKLLASPQELLALRRE QHHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LYS 4 ALA 5 ALA 6 GLU 7 SER 8 LEU 9 PRO 10 ASN 11 ILE 12 GLN 13 ILE 14 LYS 15 SER 16 ILE 17 ALA 18 GLY 19 ILE 20 THR 21 GLU 22 PRO 23 THR 24 ILE 25 LEU 26 GLN 27 TYR 28 PHE 29 ALA 30 THR 31 LEU 32 ASN 33 ALA 34 GLY 35 GLU 36 PHE 37 ALA 38 ALA 39 THR 40 ALA 41 ALA 42 LEU 43 PHE 44 ALA 45 VAL 46 ASP 47 GLY 48 VAL 49 MET 50 TYR 51 PRO 52 PRO 53 PHE 54 GLU 55 SER 56 GLY 57 ILE 58 VAL 59 GLY 60 PRO 61 ASP 62 ALA 63 ILE 64 ALA 65 ALA 66 TYR 67 LEU 68 GLN 69 GLN 70 GLU 71 ALA 72 GLN 73 GLY 74 ILE 75 LYS 76 ALA 77 GLU 78 PRO 79 GLN 80 GLN 81 GLY 82 LEU 83 ALA 84 GLU 85 THR 86 SER 87 GLU 88 ASP 89 GLY 90 HIS 91 THR 92 GLN 93 VAL 94 GLN 95 VAL 96 SER 97 GLY 98 LYS 99 ALA 100 GLN 101 THR 102 SER 103 TRP 104 CYS 105 GLY 106 VAL 107 ASN 108 VAL 109 LEU 110 TRP 111 LEU 112 PHE 113 THR 114 LEU 115 ASN 116 GLN 117 GLU 118 LYS 119 GLN 120 ILE 121 ILE 122 HIS 123 THR 124 GLN 125 ILE 126 LYS 127 LEU 128 LEU 129 ALA 130 SER 131 PRO 132 GLN 133 GLU 134 LEU 135 LEU 136 ALA 137 LEU 138 ARG 139 ARG 140 GLU 141 GLN 142 HIS 143 HIS 144 HIS 145 HIS 146 HIS 147 HIS 148 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 _Strain _Gene_mnemonic $entity_1 'Anabaena sp.' 1167 Bacteria . Anabaena 'Anabaena sp.' 'PCC 7120' all4940 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 'BL21 (DE3)' plasmid pCDFDuet-1 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 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 40 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' dithiothreitol 2.7 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 $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 40 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' dithiothreitol 2.7 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-99% 15N]' 'sodium phosphate' 40 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' dithiothreitol 2.7 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM 'natural abundance' 'sodium phosphate' 40 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' dithiothreitol 2.7 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 TALOS+ _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _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 600 _Details 'Equipped with triple resonance (1H, 13C, 15N) probe (Moscow)' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Equipped with triple resonance (1H, 13C, 15N) CryoProbe (Taipei)' save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details 'Equipped with quadruple resonance (1H, 13C, 15N, 31P) CryoProbe (Kazan)' save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Equipped with triple resonance (1H, 13C, 15N) CryoProbe (Taipei)' save_ save_NMR_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details 'Equipped with triple resonance (1H, 13C, 15N) CryoProbe (Taipei)' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_1H-15N_heteronoe_22 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe' _Sample_label $sample_3 save_ save_T1/R1_relaxation_23 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_3 save_ save_T2/R2_relaxation_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_3 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' 40 . mM pH 7.0 . pH pressure 1 . atm temperature 308 0.1 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 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 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name ApoCTDH _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 LYS HE2 H 2.948 0.001 1 2 3 3 LYS HE3 H 2.948 0.001 1 3 3 3 LYS CA C 56.088 0.000 1 4 3 3 LYS CB C 33.405 0.000 1 5 3 3 LYS CG C 24.625 0.004 1 6 3 3 LYS CD C 28.841 0.000 1 7 3 3 LYS CE C 41.814 0.117 1 8 4 4 ALA H H 8.425 0.000 1 9 4 4 ALA HA H 4.249 0.010 1 10 4 4 ALA HB H 1.359 0.006 1 11 4 4 ALA C C 177.612 0.000 1 12 4 4 ALA CA C 52.613 0.020 1 13 4 4 ALA CB C 19.080 0.035 1 14 4 4 ALA N N 125.882 0.000 1 15 5 5 ALA H H 8.253 0.004 1 16 5 5 ALA HA H 4.229 0.006 1 17 5 5 ALA HB H 1.358 0.008 1 18 5 5 ALA C C 177.742 0.029 1 19 5 5 ALA CA C 52.609 0.068 1 20 5 5 ALA CB C 19.109 0.148 1 21 5 5 ALA N N 123.040 0.097 1 22 6 6 GLU H H 8.255 0.003 1 23 6 6 GLU HA H 4.236 0.010 1 24 6 6 GLU HB2 H 2.020 0.017 2 25 6 6 GLU HB3 H 1.904 0.008 2 26 6 6 GLU HG2 H 2.227 0.006 2 27 6 6 GLU HG3 H 2.227 0.006 2 28 6 6 GLU C C 176.364 0.007 1 29 6 6 GLU CA C 56.603 0.100 1 30 6 6 GLU CB C 30.406 0.183 1 31 6 6 GLU CG C 36.306 0.056 1 32 6 6 GLU N N 119.440 0.112 1 33 7 7 SER H H 8.144 0.006 1 34 7 7 SER HA H 4.414 0.010 1 35 7 7 SER HB2 H 3.785 0.013 2 36 7 7 SER HB3 H 3.785 0.013 2 37 7 7 SER C C 173.903 0.016 1 38 7 7 SER CA C 58.055 0.050 1 39 7 7 SER CB C 63.842 0.061 1 40 7 7 SER N N 116.240 0.087 1 41 8 8 LEU H H 8.116 0.004 1 42 8 8 LEU HA H 4.573 0.011 1 43 8 8 LEU HB2 H 1.582 0.009 2 44 8 8 LEU HB3 H 1.518 0.015 2 45 8 8 LEU HG H 1.606 0.022 1 46 8 8 LEU HD1 H 0.849 0.014 2 47 8 8 LEU C C 175.200 0.000 1 48 8 8 LEU CA C 53.172 0.059 1 49 8 8 LEU CB C 41.868 0.104 1 50 8 8 LEU CG C 27.006 0.120 1 51 8 8 LEU CD1 C 25.181 0.000 2 52 8 8 LEU CD2 C 23.443 0.000 2 53 8 8 LEU N N 124.874 0.066 1 54 9 9 PRO HA H 4.354 0.008 1 55 9 9 PRO HB2 H 2.208 0.008 2 56 9 9 PRO HB3 H 1.809 0.006 2 57 9 9 PRO HG2 H 1.943 0.010 2 58 9 9 PRO HD2 H 3.751 0.009 2 59 9 9 PRO HD3 H 3.576 0.009 2 60 9 9 PRO C C 176.452 0.001 1 61 9 9 PRO CA C 63.278 0.073 1 62 9 9 PRO CB C 32.001 0.122 1 63 9 9 PRO CG C 27.252 0.022 1 64 9 9 PRO CD C 50.433 0.078 1 65 10 10 ASN H H 8.436 0.005 1 66 10 10 ASN HA H 4.615 0.021 1 67 10 10 ASN HB2 H 2.768 0.009 2 68 10 10 ASN HB3 H 2.715 0.021 2 69 10 10 ASN HD21 H 7.524 0.000 2 70 10 10 ASN HD22 H 6.872 0.001 2 71 10 10 ASN C C 174.780 0.002 1 72 10 10 ASN CA C 53.218 0.088 1 73 10 10 ASN CB C 38.379 0.070 1 74 10 10 ASN N N 117.865 0.105 1 75 10 10 ASN ND2 N 112.250 0.092 1 76 11 11 ILE H H 7.723 0.006 1 77 11 11 ILE HA H 4.122 0.011 1 78 11 11 ILE HB H 1.759 0.007 1 79 11 11 ILE HG12 H 1.040 0.005 2 80 11 11 ILE HG13 H 1.333 0.005 2 81 11 11 ILE HG2 H 0.732 0.008 1 82 11 11 ILE HD1 H 0.718 0.009 1 83 11 11 ILE C C 175.256 0.020 1 84 11 11 ILE CA C 60.536 0.088 1 85 11 11 ILE CB C 38.857 0.175 1 86 11 11 ILE CG1 C 26.969 0.095 1 87 11 11 ILE CG2 C 17.653 0.055 1 88 11 11 ILE CD1 C 13.118 0.111 1 89 11 11 ILE N N 120.037 0.093 1 90 12 12 GLN H H 8.441 0.005 1 91 12 12 GLN HA H 4.346 0.015 1 92 12 12 GLN HB2 H 1.926 0.014 2 93 12 12 GLN HB3 H 1.926 0.014 2 94 12 12 GLN HG2 H 2.253 0.010 2 95 12 12 GLN HG3 H 2.253 0.010 2 96 12 12 GLN HE21 H 7.444 0.002 2 97 12 12 GLN HE22 H 6.776 0.002 2 98 12 12 GLN C C 175.198 0.111 1 99 12 12 GLN CA C 55.168 0.073 1 100 12 12 GLN CB C 29.427 0.074 1 101 12 12 GLN CG C 33.722 0.068 1 102 12 12 GLN N N 125.067 0.088 1 103 12 12 GLN NE2 N 111.339 0.155 1 104 13 13 ILE H H 8.329 0.005 1 105 13 13 ILE HA H 3.950 0.009 1 106 13 13 ILE HB H 1.802 0.007 1 107 13 13 ILE HG12 H 1.412 0.008 2 108 13 13 ILE HG13 H 1.112 0.007 2 109 13 13 ILE HG2 H 0.755 0.010 1 110 13 13 ILE HD1 H 0.713 0.001 1 111 13 13 ILE C C 175.423 0.015 1 112 13 13 ILE CA C 60.729 0.084 1 113 13 13 ILE CB C 37.862 0.116 1 114 13 13 ILE CG1 C 27.048 0.052 1 115 13 13 ILE CG2 C 18.145 0.031 1 116 13 13 ILE CD1 C 12.412 0.041 1 117 13 13 ILE N N 123.919 0.069 1 118 14 14 LYS H H 7.929 0.008 1 119 14 14 LYS HA H 4.421 0.010 1 120 14 14 LYS HB2 H 1.799 0.020 2 121 14 14 LYS HB3 H 1.672 0.031 2 122 14 14 LYS HG2 H 1.407 0.008 2 123 14 14 LYS HG3 H 1.407 0.008 2 124 14 14 LYS HD2 H 1.644 0.001 2 125 14 14 LYS HD3 H 1.644 0.001 2 126 14 14 LYS HE2 H 2.959 0.011 2 127 14 14 LYS HE3 H 2.959 0.011 2 128 14 14 LYS C C 175.689 0.028 1 129 14 14 LYS CA C 55.675 0.280 1 130 14 14 LYS CB C 33.628 0.241 1 131 14 14 LYS CG C 24.636 0.057 1 132 14 14 LYS CD C 29.027 0.094 1 133 14 14 LYS CE C 41.997 0.150 1 134 14 14 LYS N N 126.814 0.112 1 135 15 15 SER H H 8.086 0.008 1 136 15 15 SER HA H 4.222 0.008 1 137 15 15 SER HB2 H 3.770 0.008 2 138 15 15 SER HB3 H 3.770 0.008 2 139 15 15 SER C C 173.362 0.000 1 140 15 15 SER CA C 58.476 0.085 1 141 15 15 SER CB C 63.930 0.085 1 142 15 15 SER N N 116.240 0.126 1 143 16 16 ILE H H 8.109 0.029 1 144 16 16 ILE HA H 3.898 0.024 1 145 16 16 ILE HB H 1.279 0.009 1 146 16 16 ILE HG12 H 1.424 0.000 2 147 16 16 ILE HG13 H 1.424 0.000 2 148 16 16 ILE HG2 H 0.467 0.016 1 149 16 16 ILE HD1 H 0.162 0.014 1 150 16 16 ILE C C 174.439 0.071 1 151 16 16 ILE CA C 60.576 0.109 1 152 16 16 ILE CB C 41.079 0.086 1 153 16 16 ILE CG1 C 26.762 0.035 1 154 16 16 ILE CG2 C 16.417 0.095 1 155 16 16 ILE CD1 C 12.371 0.176 1 156 16 16 ILE N N 122.587 0.107 1 157 17 17 ALA H H 8.033 0.020 1 158 17 17 ALA HA H 4.043 0.009 1 159 17 17 ALA HB H 1.433 0.009 1 160 17 17 ALA C C 177.158 0.022 1 161 17 17 ALA CA C 54.410 0.114 1 162 17 17 ALA CB C 18.057 0.056 1 163 17 17 ALA N N 130.220 0.079 1 164 18 18 GLY H H 8.355 0.006 1 165 18 18 GLY HA2 H 4.712 0.014 2 166 18 18 GLY HA3 H 3.625 0.012 2 167 18 18 GLY C C 174.345 0.034 1 168 18 18 GLY CA C 45.222 0.052 1 169 18 18 GLY N N 109.436 0.057 1 170 19 19 ILE H H 7.983 0.004 1 171 19 19 ILE HA H 4.523 0.012 1 172 19 19 ILE HB H 1.921 0.007 1 173 19 19 ILE HG12 H 1.070 0.017 2 174 19 19 ILE HG13 H 1.043 0.001 2 175 19 19 ILE HG2 H 0.730 0.026 1 176 19 19 ILE HD1 H 0.634 0.011 1 177 19 19 ILE C C 174.848 0.000 1 178 19 19 ILE CA C 57.968 0.048 1 179 19 19 ILE CB C 39.352 0.170 1 180 19 19 ILE CG1 C 26.146 0.070 1 181 19 19 ILE CG2 C 18.002 0.032 1 182 19 19 ILE CD1 C 12.126 0.094 1 183 19 19 ILE N N 117.585 0.085 1 184 20 20 THR HA H 4.408 0.009 1 185 20 20 THR HB H 4.383 0.014 1 186 20 20 THR HG2 H 1.088 0.012 1 187 20 20 THR C C 174.480 0.000 1 188 20 20 THR CA C 60.431 0.113 1 189 20 20 THR CB C 69.565 0.079 1 190 20 20 THR CG2 C 21.332 0.085 1 191 21 21 GLU H H 6.762 0.006 1 192 21 21 GLU HA H 4.515 0.013 1 193 21 21 GLU HB2 H 1.886 0.012 2 194 21 21 GLU HB3 H 1.760 0.008 2 195 21 21 GLU HG2 H 2.162 0.000 2 196 21 21 GLU HG3 H 2.162 0.000 2 197 21 21 GLU C C 174.721 0.000 1 198 21 21 GLU CA C 53.351 0.168 1 199 21 21 GLU CB C 30.585 0.039 1 200 21 21 GLU CG C 35.229 0.000 1 201 21 21 GLU N N 123.177 0.054 1 202 22 22 PRO HA H 4.064 0.021 1 203 22 22 PRO HB2 H 2.361 0.010 2 204 22 22 PRO HB3 H 2.005 0.010 2 205 22 22 PRO HG2 H 2.154 0.004 2 206 22 22 PRO HG3 H 1.928 0.000 2 207 22 22 PRO HD2 H 4.338 0.013 2 208 22 22 PRO HD3 H 3.854 0.011 2 209 22 22 PRO C C 178.348 0.016 1 210 22 22 PRO CA C 66.142 0.076 1 211 22 22 PRO CB C 32.241 0.174 1 212 22 22 PRO CG C 27.520 0.174 1 213 22 22 PRO CD C 51.938 0.088 1 214 23 23 THR H H 9.498 0.008 1 215 23 23 THR HA H 3.785 0.020 1 216 23 23 THR HB H 3.786 0.012 1 217 23 23 THR HG2 H 1.150 0.006 1 218 23 23 THR C C 175.512 0.019 1 219 23 23 THR CA C 66.741 0.120 1 220 23 23 THR CB C 68.983 0.103 1 221 23 23 THR CG2 C 22.938 0.167 1 222 23 23 THR N N 114.202 0.054 1 223 24 24 ILE H H 6.922 0.008 1 224 24 24 ILE HA H 3.188 0.011 1 225 24 24 ILE HB H 1.956 0.011 1 226 24 24 ILE HG12 H 1.168 0.005 2 227 24 24 ILE HG13 H 0.872 0.009 2 228 24 24 ILE HG2 H 0.530 0.013 1 229 24 24 ILE HD1 H -0.520 0.009 1 230 24 24 ILE C C 177.076 0.029 1 231 24 24 ILE CA C 60.307 0.064 1 232 24 24 ILE CB C 34.567 0.102 1 233 24 24 ILE CG1 C 26.706 0.091 1 234 24 24 ILE CG2 C 17.716 0.086 1 235 24 24 ILE CD1 C 6.558 0.048 1 236 24 24 ILE N N 116.721 0.060 1 237 25 25 LEU H H 7.313 0.010 1 238 25 25 LEU HA H 3.995 0.011 1 239 25 25 LEU HB2 H 1.799 0.005 2 240 25 25 LEU HB3 H 1.454 0.012 2 241 25 25 LEU HD1 H 0.829 0.007 2 242 25 25 LEU HD2 H 0.743 0.010 2 243 25 25 LEU C C 180.692 0.027 1 244 25 25 LEU CA C 58.445 0.143 1 245 25 25 LEU CB C 40.819 0.076 1 246 25 25 LEU CG C 27.126 0.000 1 247 25 25 LEU CD1 C 22.454 0.068 2 248 25 25 LEU CD2 C 24.681 0.086 2 249 25 25 LEU N N 118.532 0.039 1 250 26 26 GLN H H 8.667 0.007 1 251 26 26 GLN HA H 4.001 0.011 1 252 26 26 GLN HB2 H 2.150 0.020 2 253 26 26 GLN HB3 H 2.035 0.018 2 254 26 26 GLN HG2 H 2.424 0.004 2 255 26 26 GLN HG3 H 2.301 0.021 2 256 26 26 GLN HE21 H 7.056 0.002 2 257 26 26 GLN HE22 H 6.581 0.001 2 258 26 26 GLN C C 178.313 0.033 1 259 26 26 GLN CA C 58.834 0.277 1 260 26 26 GLN CB C 28.159 0.203 1 261 26 26 GLN CG C 34.029 0.139 1 262 26 26 GLN N N 117.502 0.045 1 263 26 26 GLN NE2 N 108.773 0.017 1 264 27 27 TYR H H 8.094 0.006 1 265 27 27 TYR HA H 3.613 0.008 1 266 27 27 TYR HB2 H 2.907 0.015 2 267 27 27 TYR HB3 H 2.631 0.009 2 268 27 27 TYR HD1 H 7.290 0.013 3 269 27 27 TYR HD2 H 7.290 0.013 3 270 27 27 TYR HE1 H 6.123 0.000 3 271 27 27 TYR HE2 H 6.123 0.000 3 272 27 27 TYR C C 174.891 0.014 1 273 27 27 TYR CA C 62.642 0.127 1 274 27 27 TYR CB C 37.109 0.050 1 275 27 27 TYR N N 125.524 0.056 1 276 28 28 PHE H H 7.111 0.009 1 277 28 28 PHE HA H 3.806 0.016 1 278 28 28 PHE HB2 H 2.950 0.015 2 279 28 28 PHE HB3 H 2.664 0.008 2 280 28 28 PHE HD1 H 7.025 0.019 3 281 28 28 PHE HD2 H 7.025 0.019 3 282 28 28 PHE HE1 H 7.284 0.017 3 283 28 28 PHE HE2 H 7.284 0.017 3 284 28 28 PHE C C 177.039 0.017 1 285 28 28 PHE CA C 62.976 0.043 1 286 28 28 PHE CB C 39.196 0.139 1 287 28 28 PHE N N 113.474 0.055 1 288 29 29 ALA H H 8.076 0.011 1 289 29 29 ALA HA H 4.233 0.010 1 290 29 29 ALA HB H 1.459 0.008 1 291 29 29 ALA C C 181.339 0.009 1 292 29 29 ALA CA C 55.498 0.074 1 293 29 29 ALA CB C 19.510 0.132 1 294 29 29 ALA N N 120.702 0.055 1 295 30 30 THR H H 8.408 0.006 1 296 30 30 THR HA H 3.836 0.015 1 297 30 30 THR HB H 4.184 0.018 1 298 30 30 THR HG2 H 1.234 0.019 1 299 30 30 THR C C 176.760 0.061 1 300 30 30 THR CA C 65.052 0.072 1 301 30 30 THR CB C 68.114 0.091 1 302 30 30 THR CG2 C 22.903 0.066 1 303 30 30 THR N N 109.016 0.118 1 304 31 31 LEU H H 7.495 0.006 1 305 31 31 LEU HA H 3.911 0.012 1 306 31 31 LEU HB2 H 1.485 0.013 2 307 31 31 LEU HD1 H 0.839 0.035 2 308 31 31 LEU HD2 H 0.669 0.042 2 309 31 31 LEU C C 180.681 0.015 1 310 31 31 LEU CA C 58.620 0.124 1 311 31 31 LEU CB C 42.726 0.089 1 312 31 31 LEU CD1 C 24.913 0.000 2 313 31 31 LEU CD2 C 25.408 0.143 2 314 31 31 LEU N N 124.907 0.074 1 315 32 32 ASN H H 8.186 0.004 1 316 32 32 ASN HA H 4.726 0.009 1 317 32 32 ASN HB2 H 2.942 0.012 2 318 32 32 ASN HB3 H 2.834 0.012 2 319 32 32 ASN HD21 H 7.883 0.001 2 320 32 32 ASN HD22 H 7.288 0.002 2 321 32 32 ASN C C 176.717 0.035 1 322 32 32 ASN CA C 55.447 0.098 1 323 32 32 ASN CB C 38.344 0.114 1 324 32 32 ASN N N 116.850 0.112 1 325 32 32 ASN ND2 N 109.129 0.015 1 326 33 33 ALA H H 7.367 0.014 1 327 33 33 ALA HA H 4.414 0.010 1 328 33 33 ALA HB H 1.416 0.006 1 329 33 33 ALA C C 177.290 0.021 1 330 33 33 ALA CA C 51.884 0.048 1 331 33 33 ALA CB C 19.550 0.114 1 332 33 33 ALA N N 119.520 0.160 1 333 34 34 GLY H H 7.625 0.008 1 334 34 34 GLY HA2 H 3.671 0.009 2 335 34 34 GLY HA3 H 2.806 0.007 2 336 34 34 GLY C C 174.553 0.015 1 337 34 34 GLY CA C 44.847 0.112 1 338 34 34 GLY N N 107.275 0.061 1 339 35 35 GLU H H 7.694 0.005 1 340 35 35 GLU HA H 4.373 0.014 1 341 35 35 GLU HB2 H 2.116 0.008 2 342 35 35 GLU HB3 H 1.456 0.013 2 343 35 35 GLU HG2 H 2.050 0.002 2 344 35 35 GLU HG3 H 1.934 0.002 2 345 35 35 GLU C C 176.598 0.000 1 346 35 35 GLU CA C 53.373 0.088 1 347 35 35 GLU CB C 27.262 0.039 1 348 35 35 GLU CG C 34.823 0.134 1 349 35 35 GLU N N 122.079 0.037 1 350 36 36 PHE H H 6.800 0.034 1 351 36 36 PHE HA H 4.577 0.026 1 352 36 36 PHE HB2 H 3.238 0.015 2 353 36 36 PHE HB3 H 2.919 0.016 2 354 36 36 PHE HD1 H 7.061 0.005 3 355 36 36 PHE HD2 H 7.061 0.005 3 356 36 36 PHE HE1 H 7.433 0.000 3 357 36 36 PHE HE2 H 7.433 0.000 3 358 36 36 PHE C C 177.879 0.000 1 359 36 36 PHE CA C 58.821 0.159 1 360 36 36 PHE CB C 38.435 0.078 1 361 36 36 PHE N N 118.641 0.039 1 362 37 37 ALA H H 8.537 0.013 1 363 37 37 ALA HA H 4.139 0.020 1 364 37 37 ALA HB H 1.417 0.008 1 365 37 37 ALA C C 180.301 0.042 1 366 37 37 ALA CA C 55.012 0.133 1 367 37 37 ALA CB C 17.423 0.101 1 368 37 37 ALA N N 120.655 0.191 1 369 38 38 ALA H H 7.519 0.004 1 370 38 38 ALA HA H 4.242 0.012 1 371 38 38 ALA HB H 1.529 0.008 1 372 38 38 ALA C C 180.360 0.029 1 373 38 38 ALA CA C 54.537 0.091 1 374 38 38 ALA CB C 17.726 0.093 1 375 38 38 ALA N N 122.361 0.076 1 376 39 39 THR H H 8.303 0.007 1 377 39 39 THR HA H 3.802 0.010 1 378 39 39 THR HB H 3.941 0.014 1 379 39 39 THR HG2 H 0.881 0.009 1 380 39 39 THR C C 177.294 0.055 1 381 39 39 THR CA C 66.697 0.062 1 382 39 39 THR CB C 68.676 0.089 1 383 39 39 THR CG2 C 24.369 0.050 1 384 39 39 THR N N 117.378 0.051 1 385 40 40 ALA H H 8.068 0.004 1 386 40 40 ALA HA H 4.000 0.014 1 387 40 40 ALA HB H 1.583 0.006 1 388 40 40 ALA C C 178.364 0.014 1 389 40 40 ALA CA C 54.801 0.108 1 390 40 40 ALA CB C 19.498 0.070 1 391 40 40 ALA N N 120.671 0.063 1 392 41 41 ALA H H 7.466 0.008 1 393 41 41 ALA HA H 4.293 0.014 1 394 41 41 ALA HB H 1.550 0.008 1 395 41 41 ALA C C 178.235 0.025 1 396 41 41 ALA CA C 53.111 0.094 1 397 41 41 ALA CB C 18.029 0.091 1 398 41 41 ALA N N 116.433 0.053 1 399 42 42 LEU H H 7.620 0.007 1 400 42 42 LEU HA H 4.265 0.009 1 401 42 42 LEU HB2 H 2.082 0.012 2 402 42 42 LEU HB3 H 1.424 0.017 2 403 42 42 LEU HG H 2.190 0.000 1 404 42 42 LEU HD1 H 1.048 0.007 2 405 42 42 LEU HD2 H 0.906 0.005 2 406 42 42 LEU C C 177.501 0.022 1 407 42 42 LEU CA C 55.526 0.173 1 408 42 42 LEU CB C 42.268 0.038 1 409 42 42 LEU CG C 29.165 0.000 1 410 42 42 LEU CD1 C 26.192 0.079 2 411 42 42 LEU CD2 C 21.745 0.191 2 412 42 42 LEU N N 116.644 0.059 1 413 43 43 PHE H H 8.037 0.012 1 414 43 43 PHE HA H 4.827 0.010 1 415 43 43 PHE HB2 H 3.412 0.014 2 416 43 43 PHE HB3 H 2.951 0.012 2 417 43 43 PHE HD1 H 7.188 0.057 3 418 43 43 PHE HD2 H 7.188 0.057 3 419 43 43 PHE HE1 H 7.046 0.000 3 420 43 43 PHE HE2 H 7.046 0.000 3 421 43 43 PHE C C 175.828 0.018 1 422 43 43 PHE CA C 57.466 0.100 1 423 43 43 PHE CB C 39.627 0.168 1 424 43 43 PHE N N 117.846 0.202 1 425 44 44 ALA H H 7.822 0.009 1 426 44 44 ALA HA H 4.220 0.007 1 427 44 44 ALA HB H 1.366 0.008 1 428 44 44 ALA C C 178.729 0.019 1 429 44 44 ALA CA C 51.357 0.053 1 430 44 44 ALA CB C 20.230 0.130 1 431 44 44 ALA N N 120.132 0.065 1 432 45 45 VAL H H 8.540 0.005 1 433 45 45 VAL HA H 3.748 0.011 1 434 45 45 VAL HB H 2.148 0.012 1 435 45 45 VAL HG1 H 1.048 0.004 2 436 45 45 VAL HG2 H 1.022 0.009 2 437 45 45 VAL C C 175.020 0.020 1 438 45 45 VAL CA C 65.435 0.102 1 439 45 45 VAL CB C 31.659 0.126 1 440 45 45 VAL CG1 C 20.983 0.130 2 441 45 45 VAL CG2 C 20.678 0.077 2 442 45 45 VAL N N 119.173 0.049 1 443 46 46 ASP H H 8.132 0.008 1 444 46 46 ASP HA H 4.589 0.011 1 445 46 46 ASP HB2 H 2.924 0.006 2 446 46 46 ASP HB3 H 2.493 0.027 2 447 46 46 ASP C C 176.267 0.000 1 448 46 46 ASP CA C 51.539 0.041 1 449 46 46 ASP CB C 39.577 0.078 1 450 46 46 ASP N N 116.415 0.109 1 451 47 47 GLY H H 8.166 0.014 1 452 47 47 GLY HA2 H 4.596 0.025 1 453 47 47 GLY HA3 H 3.766 0.009 1 454 47 47 GLY C C 170.930 0.014 1 455 47 47 GLY CA C 45.361 0.121 1 456 47 47 GLY N N 108.264 0.053 1 457 48 48 VAL H H 7.583 0.011 1 458 48 48 VAL HA H 4.947 0.010 1 459 48 48 VAL HB H 1.873 0.010 1 460 48 48 VAL HG1 H 0.702 0.007 2 461 48 48 VAL HG2 H 0.637 0.011 2 462 48 48 VAL C C 173.253 0.012 1 463 48 48 VAL CA C 59.814 0.082 1 464 48 48 VAL CB C 35.633 0.083 1 465 48 48 VAL CG1 C 21.820 0.331 2 466 48 48 VAL CG2 C 21.385 0.230 2 467 48 48 VAL N N 119.294 0.052 1 468 49 49 MET H H 8.502 0.007 1 469 49 49 MET HA H 4.886 0.022 1 470 49 49 MET HB2 H 1.603 0.015 2 471 49 49 MET HB3 H 1.793 0.016 2 472 49 49 MET HG2 H 2.037 0.011 2 473 49 49 MET HG3 H 2.037 0.011 2 474 49 49 MET HE H 1.860 0.002 1 475 49 49 MET C C 173.892 0.012 1 476 49 49 MET CA C 53.009 0.160 1 477 49 49 MET CB C 36.404 0.238 1 478 49 49 MET CG C 31.098 0.121 1 479 49 49 MET CE C 18.037 0.018 1 480 49 49 MET N N 125.390 0.051 1 481 50 50 TYR H H 8.801 0.038 1 482 50 50 TYR HA H 4.693 0.005 1 483 50 50 TYR HB2 H 2.877 0.000 2 484 50 50 TYR HD1 H 6.922 0.005 3 485 50 50 TYR HD2 H 6.922 0.005 3 486 50 50 TYR HE1 H 6.732 0.002 3 487 50 50 TYR HE2 H 6.732 0.002 3 488 50 50 TYR CA C 53.149 0.131 1 489 50 50 TYR CB C 38.376 0.049 1 490 50 50 TYR N N 126.531 0.098 1 491 53 53 PHE H H 8.252 0.000 1 492 53 53 PHE HD1 H 7.158 0.000 3 493 53 53 PHE HD2 H 7.158 0.000 3 494 53 53 PHE HE1 H 7.076 0.009 3 495 53 53 PHE HE2 H 7.076 0.009 3 496 53 53 PHE HZ H 7.374 0.000 1 497 53 53 PHE C C 174.993 0.000 1 498 53 53 PHE CA C 57.971 0.000 1 499 54 54 GLU H H 7.264 0.006 1 500 54 54 GLU HA H 4.815 0.015 1 501 54 54 GLU HB2 H 2.396 0.023 2 502 54 54 GLU HB3 H 1.580 0.002 2 503 54 54 GLU HG2 H 2.208 0.014 2 504 54 54 GLU HG3 H 2.327 0.014 2 505 54 54 GLU C C 175.548 0.010 1 506 54 54 GLU CA C 54.911 0.090 1 507 54 54 GLU CB C 33.793 0.080 1 508 54 54 GLU CG C 36.206 0.098 1 509 54 54 GLU N N 118.082 0.043 1 510 55 55 SER H H 8.268 0.011 1 511 55 55 SER HA H 4.480 0.011 1 512 55 55 SER HB2 H 3.958 0.008 2 513 55 55 SER HB3 H 3.876 0.016 2 514 55 55 SER C C 172.904 0.000 1 515 55 55 SER CA C 58.380 0.104 1 516 55 55 SER CB C 63.855 0.078 1 517 55 55 SER N N 115.023 0.067 1 518 56 56 GLY H H 7.985 0.007 1 519 56 56 GLY HA2 H 3.313 0.013 1 520 56 56 GLY HA3 H 2.638 0.004 1 521 56 56 GLY C C 173.038 0.000 1 522 56 56 GLY CA C 46.236 0.166 1 523 56 56 GLY N N 104.406 0.095 1 524 57 57 ILE H H 8.502 0.021 1 525 57 57 ILE HA H 4.011 0.012 1 526 57 57 ILE HB H 1.458 0.009 1 527 57 57 ILE HG12 H 0.981 0.015 2 528 57 57 ILE HG13 H 0.834 0.006 2 529 57 57 ILE HG2 H 0.582 0.015 1 530 57 57 ILE HD1 H 0.183 0.001 1 531 57 57 ILE C C 174.542 0.018 1 532 57 57 ILE CA C 60.076 0.177 1 533 57 57 ILE CB C 38.782 0.082 1 534 57 57 ILE CG1 C 26.331 0.116 1 535 57 57 ILE CG2 C 18.922 0.075 1 536 57 57 ILE CD1 C 12.982 0.070 1 537 57 57 ILE N N 126.474 0.042 1 538 58 58 VAL H H 8.157 0.006 1 539 58 58 VAL HA H 4.395 0.010 1 540 58 58 VAL HB H 1.835 0.008 1 541 58 58 VAL HG1 H 0.784 0.018 2 542 58 58 VAL HG2 H 0.751 0.010 2 543 58 58 VAL C C 177.022 0.025 1 544 58 58 VAL CA C 62.236 0.069 1 545 58 58 VAL CB C 33.070 0.116 1 546 58 58 VAL CG1 C 20.733 0.187 2 547 58 58 VAL CG2 C 20.866 0.238 2 548 58 58 VAL N N 125.534 0.074 1 549 59 59 GLY H H 8.880 0.006 1 550 59 59 GLY HA2 H 4.280 0.030 2 551 59 59 GLY HA3 H 4.066 0.003 2 552 59 59 GLY CA C 43.959 0.043 1 553 59 59 GLY N N 115.713 0.094 1 554 60 60 PRO HA H 3.902 0.011 1 555 60 60 PRO HB2 H 2.268 0.010 2 556 60 60 PRO HB3 H 1.881 0.011 2 557 60 60 PRO HG2 H 2.061 0.007 2 558 60 60 PRO HG3 H 2.061 0.007 2 559 60 60 PRO HD2 H 3.935 0.011 2 560 60 60 PRO HD3 H 3.776 0.008 2 561 60 60 PRO C C 177.917 0.008 1 562 60 60 PRO CA C 66.237 0.061 1 563 60 60 PRO CB C 32.660 0.096 1 564 60 60 PRO CG C 27.611 0.094 1 565 60 60 PRO CD C 51.018 0.102 1 566 61 61 ASP H H 8.245 0.007 1 567 61 61 ASP HA H 4.267 0.008 1 568 61 61 ASP HB2 H 2.603 0.003 2 569 61 61 ASP HB3 H 2.536 0.013 2 570 61 61 ASP C C 178.813 0.028 1 571 61 61 ASP CA C 57.996 0.057 1 572 61 61 ASP CB C 40.151 0.083 1 573 61 61 ASP N N 116.523 0.055 1 574 62 62 ALA H H 8.377 0.007 1 575 62 62 ALA HA H 4.096 0.010 1 576 62 62 ALA HB H 1.328 0.013 1 577 62 62 ALA C C 180.907 0.019 1 578 62 62 ALA CA C 54.545 0.063 1 579 62 62 ALA CB C 18.461 0.199 1 580 62 62 ALA N N 123.761 0.082 1 581 63 63 ILE H H 8.281 0.043 1 582 63 63 ILE HA H 3.326 0.008 1 583 63 63 ILE HB H 1.375 0.010 1 584 63 63 ILE HG12 H 0.139 0.004 2 585 63 63 ILE HG13 H 1.436 0.001 2 586 63 63 ILE HG2 H 0.395 0.006 1 587 63 63 ILE HD1 H -0.488 0.007 1 588 63 63 ILE C C 177.152 0.022 1 589 63 63 ILE CA C 66.427 0.084 1 590 63 63 ILE CB C 38.455 0.108 1 591 63 63 ILE CG1 C 30.428 0.101 1 592 63 63 ILE CG2 C 15.833 0.049 1 593 63 63 ILE CD1 C 12.659 0.090 1 594 63 63 ILE N N 122.027 0.131 1 595 64 64 ALA H H 8.523 0.013 1 596 64 64 ALA HA H 3.723 0.013 1 597 64 64 ALA HB H 1.389 0.008 1 598 64 64 ALA C C 179.486 0.021 1 599 64 64 ALA CA C 55.828 0.054 1 600 64 64 ALA CB C 17.639 0.146 1 601 64 64 ALA N N 121.660 0.146 1 602 65 65 ALA H H 7.364 0.014 1 603 65 65 ALA HA H 4.044 0.009 1 604 65 65 ALA HB H 1.438 0.009 1 605 65 65 ALA C C 179.954 0.016 1 606 65 65 ALA CA C 54.939 0.082 1 607 65 65 ALA CB C 18.042 0.060 1 608 65 65 ALA N N 118.227 0.095 1 609 66 66 TYR H H 7.979 0.014 1 610 66 66 TYR HA H 4.029 0.013 1 611 66 66 TYR HB2 H 3.068 0.006 2 612 66 66 TYR HB3 H 2.924 0.016 2 613 66 66 TYR HD1 H 6.812 0.009 3 614 66 66 TYR HD2 H 6.812 0.009 3 615 66 66 TYR C C 177.296 0.027 1 616 66 66 TYR CA C 61.571 0.088 1 617 66 66 TYR CB C 38.804 0.028 1 618 66 66 TYR N N 119.844 0.067 1 619 67 67 LEU H H 8.445 0.007 1 620 67 67 LEU HA H 3.335 0.006 1 621 67 67 LEU HB2 H 1.620 0.009 2 622 67 67 LEU HB3 H 1.620 0.009 2 623 67 67 LEU HG H 1.910 0.001 1 624 67 67 LEU HD1 H 0.350 0.017 2 625 67 67 LEU HD2 H 0.350 0.017 2 626 67 67 LEU C C 178.048 0.027 1 627 67 67 LEU CA C 57.312 0.072 1 628 67 67 LEU CB C 40.609 0.087 1 629 67 67 LEU CD1 C 26.154 0.000 2 630 67 67 LEU CD2 C 26.154 0.000 2 631 67 67 LEU N N 119.199 0.211 1 632 68 68 GLN H H 7.851 0.041 1 633 68 68 GLN HA H 3.793 0.031 1 634 68 68 GLN HB2 H 2.074 0.000 2 635 68 68 GLN HB3 H 2.074 0.000 2 636 68 68 GLN HG2 H 2.525 0.008 2 637 68 68 GLN HG3 H 2.525 0.008 2 638 68 68 GLN HE21 H 7.899 0.002 2 639 68 68 GLN HE22 H 6.937 0.002 2 640 68 68 GLN C C 177.357 0.000 1 641 68 68 GLN CA C 58.351 0.023 1 642 68 68 GLN CB C 28.180 0.195 1 643 68 68 GLN CG C 33.764 0.104 1 644 68 68 GLN N N 114.796 0.132 1 645 68 68 GLN NE2 N 112.146 0.027 1 646 69 69 GLN H H 7.303 0.016 1 647 69 69 GLN HA H 4.132 0.031 1 648 69 69 GLN HB2 H 2.043 0.021 2 649 69 69 GLN HB3 H 2.043 0.021 2 650 69 69 GLN HG2 H 2.319 0.011 2 651 69 69 GLN HG3 H 2.319 0.011 2 652 69 69 GLN C C 178.129 0.083 1 653 69 69 GLN CA C 57.489 0.193 1 654 69 69 GLN CB C 29.776 0.246 1 655 69 69 GLN CG C 36.361 0.142 1 656 69 69 GLN N N 115.081 0.182 1 657 70 70 GLU H H 8.160 0.018 1 658 70 70 GLU HA H 4.503 0.011 1 659 70 70 GLU HB2 H 1.941 0.001 2 660 70 70 GLU HB3 H 1.791 0.003 2 661 70 70 GLU C C 173.259 0.000 1 662 70 70 GLU CA C 56.285 0.163 1 663 70 70 GLU CB C 30.701 0.000 1 664 70 70 GLU N N 114.542 0.172 1 665 71 71 ALA H H 7.373 0.016 1 666 71 71 ALA HA H 4.634 0.028 1 667 71 71 ALA HB H 1.317 0.009 1 668 71 71 ALA C C 175.850 0.000 1 669 71 71 ALA CA C 50.665 0.195 1 670 71 71 ALA CB C 21.377 0.077 1 671 71 71 ALA N N 123.841 0.115 1 672 72 72 GLN H H 8.836 0.002 1 673 72 72 GLN HA H 4.699 0.027 1 674 72 72 GLN HB2 H 2.069 0.010 2 675 72 72 GLN HB3 H 1.978 0.000 2 676 72 72 GLN HG2 H 2.362 0.036 2 677 72 72 GLN HG3 H 2.362 0.036 2 678 72 72 GLN C C 179.028 0.000 1 679 72 72 GLN CA C 55.355 0.004 1 680 72 72 GLN CB C 30.513 0.000 1 681 72 72 GLN N N 118.136 0.027 1 682 73 73 GLY H H 8.443 0.014 1 683 73 73 GLY HA2 H 4.259 0.030 2 684 73 73 GLY HA3 H 4.043 0.021 2 685 73 73 GLY CA C 43.829 0.093 1 686 73 73 GLY N N 115.964 0.070 1 687 74 74 ILE H H 7.826 0.008 1 688 74 74 ILE HA H 4.842 0.128 1 689 74 74 ILE HB H 2.078 0.094 1 690 74 74 ILE HG12 H 1.541 0.000 2 691 74 74 ILE HG13 H 1.922 0.000 2 692 74 74 ILE HG2 H 0.931 0.019 1 693 74 74 ILE HD1 H 0.898 0.016 1 694 74 74 ILE CA C 61.012 0.163 1 695 74 74 ILE CB C 38.727 0.087 1 696 74 74 ILE CG1 C 28.431 0.000 1 697 74 74 ILE CG2 C 17.700 0.137 1 698 74 74 ILE CD1 C 14.687 0.100 1 699 74 74 ILE N N 116.663 0.028 1 700 75 75 LYS H H 7.154 0.004 1 701 75 75 LYS HA H 4.687 0.003 1 702 75 75 LYS N N 116.515 0.024 1 703 76 76 ALA HA H 5.156 0.023 1 704 76 76 ALA HB H 1.560 0.008 1 705 76 76 ALA CA C 51.120 0.120 1 706 76 76 ALA CB C 22.123 0.114 1 707 77 77 GLU H H 9.421 0.006 1 708 77 77 GLU HA H 4.907 0.017 1 709 77 77 GLU HB2 H 2.057 0.012 2 710 77 77 GLU HB3 H 1.930 0.010 2 711 77 77 GLU CA C 52.877 0.039 1 712 77 77 GLU CB C 31.409 0.170 1 713 77 77 GLU CG C 36.349 0.000 1 714 77 77 GLU N N 123.304 0.029 1 715 78 78 PRO HA H 4.141 0.010 1 716 78 78 PRO HB2 H 1.095 0.001 2 717 78 78 PRO HB3 H 0.498 0.033 2 718 78 78 PRO HG2 H 1.554 0.006 2 719 78 78 PRO HG3 H 0.464 0.001 2 720 78 78 PRO HD2 H 3.696 0.017 2 721 78 78 PRO HD3 H 2.864 0.013 2 722 78 78 PRO C C 175.638 0.000 1 723 78 78 PRO CA C 62.634 0.026 1 724 78 78 PRO CB C 32.208 0.032 1 725 78 78 PRO CG C 26.023 0.085 1 726 78 78 PRO CD C 50.193 0.091 1 727 79 79 GLN H H 9.358 0.009 1 728 79 79 GLN HA H 4.548 0.013 1 729 79 79 GLN HB2 H 2.123 0.009 2 730 79 79 GLN HB3 H 2.123 0.009 2 731 79 79 GLN HG2 H 2.484 0.010 2 732 79 79 GLN HG3 H 2.372 0.014 2 733 79 79 GLN C C 175.495 0.000 1 734 79 79 GLN CA C 57.337 0.030 1 735 79 79 GLN CB C 30.977 0.138 1 736 79 79 GLN CG C 34.032 0.093 1 737 79 79 GLN N N 121.239 0.169 1 738 80 80 GLN H H 7.803 0.005 1 739 80 80 GLN HA H 5.103 0.015 1 740 80 80 GLN HB2 H 2.219 0.013 2 741 80 80 GLN HB3 H 2.091 0.015 2 742 80 80 GLN C C 173.844 0.007 1 743 80 80 GLN CA C 54.887 0.064 1 744 80 80 GLN CB C 31.519 0.022 1 745 80 80 GLN CG C 32.880 0.000 1 746 80 80 GLN N N 115.078 0.035 1 747 81 81 GLY H H 8.843 0.008 1 748 81 81 GLY HA2 H 5.186 0.014 2 749 81 81 GLY HA3 H 3.841 0.008 2 750 81 81 GLY C C 170.870 0.000 1 751 81 81 GLY CA C 46.291 0.115 1 752 81 81 GLY N N 109.325 0.090 1 753 82 82 LEU H H 8.703 0.007 1 754 82 82 LEU HA H 4.696 0.010 1 755 82 82 LEU HB2 H 1.684 0.014 2 756 82 82 LEU HB3 H 1.614 0.009 2 757 82 82 LEU HG H 1.563 0.007 1 758 82 82 LEU HD1 H 0.916 0.009 2 759 82 82 LEU HD2 H 0.885 0.011 2 760 82 82 LEU C C 174.572 0.017 1 761 82 82 LEU CA C 54.884 0.084 1 762 82 82 LEU CB C 46.107 0.086 1 763 82 82 LEU CG C 27.094 0.059 1 764 82 82 LEU CD1 C 24.943 0.084 2 765 82 82 LEU CD2 C 24.718 0.000 2 766 82 82 LEU N N 119.388 0.038 1 767 83 83 ALA H H 8.719 0.069 1 768 83 83 ALA HA H 5.498 0.016 1 769 83 83 ALA HB H 1.325 0.009 1 770 83 83 ALA C C 176.144 0.021 1 771 83 83 ALA CA C 50.666 0.117 1 772 83 83 ALA CB C 22.922 0.072 1 773 83 83 ALA N N 125.193 1.412 1 774 84 84 GLU H H 8.921 0.010 1 775 84 84 GLU HA H 4.752 0.018 1 776 84 84 GLU HB2 H 2.037 0.013 2 777 84 84 GLU HB3 H 1.965 0.010 2 778 84 84 GLU HG2 H 2.172 0.015 2 779 84 84 GLU HG3 H 2.172 0.015 2 780 84 84 GLU C C 174.964 0.000 1 781 84 84 GLU CA C 55.260 0.112 1 782 84 84 GLU CB C 33.802 0.144 1 783 84 84 GLU CG C 36.293 0.055 1 784 84 84 GLU N N 120.677 0.048 1 785 85 85 THR H H 8.887 0.005 1 786 85 85 THR HA H 5.027 0.013 1 787 85 85 THR HB H 4.003 0.012 1 788 85 85 THR HG2 H 1.244 0.010 1 789 85 85 THR C C 174.416 0.008 1 790 85 85 THR CA C 61.966 0.093 1 791 85 85 THR CB C 70.275 0.112 1 792 85 85 THR CG2 C 21.535 0.070 1 793 85 85 THR N N 120.968 0.103 1 794 86 86 SER H H 8.882 0.011 1 795 86 86 SER HA H 4.733 0.029 1 796 86 86 SER HB2 H 4.186 0.008 2 797 86 86 SER HB3 H 3.910 0.011 2 798 86 86 SER C C 176.452 0.036 1 799 86 86 SER CA C 57.197 0.071 1 800 86 86 SER CB C 64.867 0.088 1 801 86 86 SER N N 121.375 0.088 1 802 87 87 GLU H H 9.025 0.009 1 803 87 87 GLU HA H 4.077 0.013 1 804 87 87 GLU HB2 H 2.047 0.012 2 805 87 87 GLU HB3 H 2.047 0.012 2 806 87 87 GLU HG2 H 2.310 0.013 2 807 87 87 GLU HG3 H 2.310 0.013 2 808 87 87 GLU C C 176.502 0.000 1 809 87 87 GLU CA C 58.944 0.053 1 810 87 87 GLU CB C 29.478 0.077 1 811 87 87 GLU CG C 36.385 0.025 1 812 87 87 GLU N N 122.470 0.056 1 813 88 88 ASP H H 8.019 0.008 1 814 88 88 ASP HA H 4.435 0.012 1 815 88 88 ASP HB2 H 2.769 0.013 2 816 88 88 ASP HB3 H 2.573 0.007 2 817 88 88 ASP C C 176.750 0.014 1 818 88 88 ASP CA C 53.598 0.096 1 819 88 88 ASP CB C 39.997 0.057 1 820 88 88 ASP N N 116.506 0.044 1 821 89 89 GLY H H 8.068 0.005 1 822 89 89 GLY HA2 H 4.207 0.009 2 823 89 89 GLY HA3 H 3.615 0.009 2 824 89 89 GLY C C 174.986 0.019 1 825 89 89 GLY CA C 45.377 0.111 1 826 89 89 GLY N N 106.746 0.057 1 827 90 90 HIS H H 7.897 0.011 1 828 90 90 HIS HA H 4.863 0.020 1 829 90 90 HIS HB2 H 3.176 0.023 2 830 90 90 HIS HB3 H 3.007 0.017 2 831 90 90 HIS HD2 H 6.631 0.022 1 832 90 90 HIS HE1 H 8.103 0.274 1 833 90 90 HIS C C 174.546 0.011 1 834 90 90 HIS CA C 55.870 0.064 1 835 90 90 HIS CB C 30.450 0.097 1 836 90 90 HIS N N 119.678 0.245 1 837 91 91 THR H H 8.518 0.020 1 838 91 91 THR HA H 5.002 0.018 1 839 91 91 THR HB H 3.708 0.011 1 840 91 91 THR HG2 H 1.046 0.008 1 841 91 91 THR C C 173.267 0.043 1 842 91 91 THR CA C 62.562 0.118 1 843 91 91 THR CB C 70.856 0.112 1 844 91 91 THR CG2 C 20.955 0.116 1 845 91 91 THR N N 117.184 0.064 1 846 92 92 GLN H H 9.235 0.006 1 847 92 92 GLN HA H 5.377 0.010 1 848 92 92 GLN HB2 H 2.192 0.013 2 849 92 92 GLN HB3 H 2.065 0.012 2 850 92 92 GLN HG2 H 2.442 0.008 2 851 92 92 GLN HG3 H 2.350 0.000 2 852 92 92 GLN HE21 H 7.438 0.000 2 853 92 92 GLN HE22 H 6.718 0.000 2 854 92 92 GLN C C 175.511 0.010 1 855 92 92 GLN CA C 54.398 0.130 1 856 92 92 GLN CB C 30.005 0.221 1 857 92 92 GLN CG C 33.381 0.095 1 858 92 92 GLN N N 127.461 0.108 1 859 93 93 VAL H H 9.434 0.005 1 860 93 93 VAL HA H 5.192 0.011 1 861 93 93 VAL HB H 2.021 0.010 1 862 93 93 VAL HG1 H 0.977 0.007 2 863 93 93 VAL HG2 H 0.806 0.010 2 864 93 93 VAL C C 174.846 0.001 1 865 93 93 VAL CA C 60.591 0.098 1 866 93 93 VAL CB C 35.462 0.109 1 867 93 93 VAL CG1 C 22.575 0.194 2 868 93 93 VAL CG2 C 21.049 0.099 2 869 93 93 VAL N N 124.410 0.068 1 870 94 94 GLN H H 9.011 0.015 1 871 94 94 GLN HA H 5.709 0.011 1 872 94 94 GLN HB2 H 2.125 0.015 2 873 94 94 GLN HB3 H 2.091 0.008 2 874 94 94 GLN HG2 H 2.445 0.002 2 875 94 94 GLN HG3 H 2.375 0.022 2 876 94 94 GLN HE21 H 7.469 0.004 2 877 94 94 GLN HE22 H 6.720 0.005 2 878 94 94 GLN C C 175.079 0.071 1 879 94 94 GLN CA C 54.419 0.157 1 880 94 94 GLN CB C 32.174 0.088 1 881 94 94 GLN CG C 34.177 0.100 1 882 94 94 GLN N N 126.594 0.059 1 883 94 94 GLN NE2 N 110.884 0.029 1 884 95 95 VAL H H 9.778 0.005 1 885 95 95 VAL HA H 5.180 0.012 1 886 95 95 VAL HB H 2.505 0.006 1 887 95 95 VAL HG1 H 1.068 0.010 2 888 95 95 VAL HG2 H 0.893 0.023 2 889 95 95 VAL C C 174.181 0.000 1 890 95 95 VAL CA C 60.986 0.133 1 891 95 95 VAL CB C 36.245 0.066 1 892 95 95 VAL CG1 C 22.642 0.082 2 893 95 95 VAL CG2 C 22.438 0.144 2 894 95 95 VAL N N 123.882 0.165 1 895 96 96 SER H H 9.512 0.024 1 896 96 96 SER HA H 5.719 0.014 1 897 96 96 SER HB2 H 4.071 0.012 2 898 96 96 SER HB3 H 3.924 0.013 2 899 96 96 SER C C 175.165 0.000 1 900 96 96 SER CA C 56.609 0.144 1 901 96 96 SER CB C 65.835 0.084 1 902 96 96 SER N N 122.172 0.069 1 903 97 97 GLY H H 8.845 0.009 1 904 97 97 GLY HA2 H 4.809 0.025 2 905 97 97 GLY HA3 H 4.361 0.014 2 906 97 97 GLY C C 170.851 0.000 1 907 97 97 GLY CA C 46.827 0.066 1 908 97 97 GLY N N 110.754 0.136 1 909 98 98 LYS H H 8.259 0.008 1 910 98 98 LYS HA H 5.384 0.016 1 911 98 98 LYS HB2 H 1.859 0.025 2 912 98 98 LYS HB3 H 1.768 0.014 2 913 98 98 LYS HG2 H 1.477 0.000 2 914 98 98 LYS HG3 H 1.410 0.000 2 915 98 98 LYS HE2 H 2.875 0.002 2 916 98 98 LYS HE3 H 2.875 0.002 2 917 98 98 LYS C C 176.239 0.000 1 918 98 98 LYS CA C 54.598 0.175 1 919 98 98 LYS CB C 36.709 0.048 1 920 98 98 LYS CG C 24.739 0.056 1 921 98 98 LYS CD C 29.201 0.067 1 922 98 98 LYS CE C 41.830 0.027 1 923 98 98 LYS N N 122.006 0.092 1 924 99 99 ALA H H 9.090 0.007 1 925 99 99 ALA HA H 5.364 0.015 1 926 99 99 ALA HB H 1.311 0.016 1 927 99 99 ALA CA C 51.119 0.263 1 928 99 99 ALA CB C 21.277 0.057 1 929 99 99 ALA N N 123.284 0.324 1 930 100 100 GLN H H 9.017 0.005 1 931 100 100 GLN HA H 5.135 0.011 1 932 100 100 GLN HB2 H 2.144 0.007 2 933 100 100 GLN HB3 H 2.015 0.015 2 934 100 100 GLN HG2 H 2.314 0.005 2 935 100 100 GLN HG3 H 2.314 0.005 2 936 100 100 GLN HE21 H 7.451 0.000 2 937 100 100 GLN HE22 H 6.688 0.002 2 938 100 100 GLN CA C 54.882 0.013 1 939 100 100 GLN CB C 31.360 0.079 1 940 100 100 GLN CG C 33.103 0.000 1 941 100 100 GLN N N 120.097 0.015 1 942 100 100 GLN NE2 N 111.316 0.028 1 943 101 101 THR H H 8.606 0.003 1 944 101 101 THR HA H 4.648 0.030 1 945 101 101 THR HB H 3.917 0.008 1 946 101 101 THR HG2 H 0.879 0.000 1 947 101 101 THR CA C 62.048 0.120 1 948 101 101 THR CB C 70.404 0.098 1 949 101 101 THR CG2 C 20.721 0.000 1 950 101 101 THR N N 114.943 0.001 1 951 105 105 GLY HA2 H 4.956 0.000 2 952 105 105 GLY HA3 H 3.632 0.000 2 953 106 106 VAL H H 8.582 0.004 1 954 106 106 VAL HA H 4.571 0.022 1 955 106 106 VAL HB H 2.030 0.009 1 956 106 106 VAL HG1 H 0.802 0.009 2 957 106 106 VAL HG2 H 0.802 0.009 2 958 106 106 VAL CA C 59.962 0.030 1 959 106 106 VAL CB C 35.572 0.179 1 960 106 106 VAL CG1 C 21.268 0.088 2 961 106 106 VAL CG2 C 21.268 0.088 2 962 106 106 VAL N N 117.581 0.029 1 963 107 107 ASN H H 8.706 0.005 1 964 107 107 ASN HA H 5.156 0.019 1 965 107 107 ASN HB2 H 2.888 0.017 2 966 107 107 ASN HB3 H 2.792 0.027 2 967 107 107 ASN HD21 H 7.628 0.001 2 968 107 107 ASN HD22 H 6.914 0.004 2 969 107 107 ASN CA C 53.622 0.087 1 970 107 107 ASN CB C 38.635 0.203 1 971 107 107 ASN N N 123.315 0.002 1 972 107 107 ASN ND2 N 113.120 0.000 1 973 108 108 VAL H H 8.502 0.011 1 974 108 108 VAL HA H 4.541 0.024 1 975 108 108 VAL HB H 0.970 0.005 1 976 108 108 VAL HG1 H 0.088 0.005 2 977 108 108 VAL HG2 H -0.204 0.018 2 978 108 108 VAL CA C 60.225 0.242 1 979 108 108 VAL CB C 36.503 0.118 1 980 108 108 VAL CG1 C 21.003 0.104 2 981 108 108 VAL CG2 C 21.750 0.145 2 982 108 108 VAL N N 119.435 0.012 1 983 109 109 LEU H H 8.470 0.006 1 984 109 109 LEU HA H 5.078 0.018 1 985 109 109 LEU HB2 H 1.570 0.013 2 986 109 109 LEU HB3 H 1.288 0.004 2 987 109 109 LEU HG H 1.367 0.021 1 988 109 109 LEU HD1 H 0.905 0.010 2 989 109 109 LEU HD2 H 0.835 0.005 2 990 109 109 LEU C C 174.821 0.000 1 991 109 109 LEU CA C 53.585 0.089 1 992 109 109 LEU CB C 46.239 0.083 1 993 109 109 LEU CG C 27.141 0.226 1 994 109 109 LEU CD1 C 24.002 0.091 2 995 109 109 LEU CD2 C 25.652 0.192 2 996 109 109 LEU N N 124.978 0.133 1 997 110 110 TRP H H 9.905 0.008 1 998 110 110 TRP HA H 4.784 0.006 1 999 110 110 TRP HB2 H 3.414 0.013 2 1000 110 110 TRP HB3 H 2.661 0.010 2 1001 110 110 TRP HE3 H 7.794 0.016 1 1002 110 110 TRP HZ3 H 6.506 0.000 1 1003 110 110 TRP HH2 H 6.957 0.000 1 1004 110 110 TRP C C 175.022 0.000 1 1005 110 110 TRP CA C 58.899 0.056 1 1006 110 110 TRP CB C 33.209 0.170 1 1007 110 110 TRP N N 125.398 0.104 1 1008 111 111 LEU H H 8.568 0.029 1 1009 111 111 LEU HA H 5.365 0.010 1 1010 111 111 LEU HB2 H 1.653 0.011 2 1011 111 111 LEU HB3 H 1.574 0.017 2 1012 111 111 LEU HG H 2.002 0.000 1 1013 111 111 LEU HD1 H 0.913 0.009 2 1014 111 111 LEU HD2 H 0.800 0.012 2 1015 111 111 LEU C C 176.698 0.000 1 1016 111 111 LEU CA C 53.926 0.252 1 1017 111 111 LEU CB C 43.612 0.099 1 1018 111 111 LEU CG C 27.958 0.000 1 1019 111 111 LEU CD1 C 24.714 0.109 2 1020 111 111 LEU CD2 C 25.326 0.239 2 1021 111 111 LEU N N 122.131 0.106 1 1022 112 112 PHE H H 9.487 0.020 1 1023 112 112 PHE HA H 5.553 0.008 1 1024 112 112 PHE HB2 H 2.744 0.013 2 1025 112 112 PHE HB3 H 2.619 0.015 2 1026 112 112 PHE HD1 H 6.782 0.014 3 1027 112 112 PHE HD2 H 6.782 0.014 3 1028 112 112 PHE HE1 H 7.053 0.024 3 1029 112 112 PHE HE2 H 7.053 0.024 3 1030 112 112 PHE C C 176.137 0.033 1 1031 112 112 PHE CA C 56.252 0.141 1 1032 112 112 PHE CB C 43.939 0.056 1 1033 112 112 PHE N N 119.340 0.050 1 1034 113 113 THR H H 9.068 0.005 1 1035 113 113 THR HA H 5.303 0.018 1 1036 113 113 THR HB H 3.826 0.016 1 1037 113 113 THR HG2 H 1.192 0.007 1 1038 113 113 THR C C 173.658 0.046 1 1039 113 113 THR CA C 62.464 0.098 1 1040 113 113 THR CB C 70.492 0.063 1 1041 113 113 THR CG2 C 22.815 0.073 1 1042 113 113 THR N N 117.837 0.126 1 1043 114 114 LEU H H 9.580 0.005 1 1044 114 114 LEU HA H 5.433 0.023 1 1045 114 114 LEU HB2 H 1.722 0.009 2 1046 114 114 LEU HB3 H 1.302 0.015 2 1047 114 114 LEU HG H 1.402 0.009 1 1048 114 114 LEU HD1 H 0.611 0.009 2 1049 114 114 LEU HD2 H 0.453 0.005 2 1050 114 114 LEU C C 177.085 0.007 1 1051 114 114 LEU CA C 52.260 0.123 1 1052 114 114 LEU CB C 44.388 0.132 1 1053 114 114 LEU CG C 27.384 0.167 1 1054 114 114 LEU CD1 C 25.723 0.149 2 1055 114 114 LEU CD2 C 24.847 0.088 2 1056 114 114 LEU N N 126.794 0.096 1 1057 115 115 ASN H H 8.343 0.007 1 1058 115 115 ASN HA H 4.473 0.024 1 1059 115 115 ASN HB2 H 3.564 0.024 2 1060 115 115 ASN HB3 H 2.743 0.015 2 1061 115 115 ASN HD21 H 7.865 0.003 2 1062 115 115 ASN HD22 H 7.494 0.002 2 1063 115 115 ASN C C 178.197 0.000 1 1064 115 115 ASN CA C 50.846 0.085 1 1065 115 115 ASN CB C 38.354 0.045 1 1066 115 115 ASN N N 117.293 0.053 1 1067 115 115 ASN ND2 N 111.225 0.051 1 1068 116 116 GLN H H 8.468 0.007 1 1069 116 116 GLN HA H 4.026 0.010 1 1070 116 116 GLN HB2 H 2.109 0.007 2 1071 116 116 GLN HB3 H 2.109 0.007 2 1072 116 116 GLN HG2 H 2.549 0.008 2 1073 116 116 GLN HG3 H 2.411 0.011 2 1074 116 116 GLN HE21 H 7.505 0.002 2 1075 116 116 GLN HE22 H 6.867 0.042 2 1076 116 116 GLN C C 176.873 0.017 1 1077 116 116 GLN CA C 59.657 0.151 1 1078 116 116 GLN CB C 28.017 0.166 1 1079 116 116 GLN CG C 34.107 0.130 1 1080 116 116 GLN N N 123.014 0.000 1 1081 116 116 GLN NE2 N 111.342 0.231 1 1082 117 117 GLU H H 7.514 0.012 1 1083 117 117 GLU HA H 4.268 0.006 1 1084 117 117 GLU HB2 H 2.183 0.022 2 1085 117 117 GLU HB3 H 1.864 0.009 2 1086 117 117 GLU HG2 H 2.249 0.001 2 1087 117 117 GLU HG3 H 2.179 0.011 2 1088 117 117 GLU C C 175.033 0.009 1 1089 117 117 GLU CA C 56.630 0.063 1 1090 117 117 GLU CB C 28.864 0.023 1 1091 117 117 GLU CG C 36.866 0.038 1 1092 117 117 GLU N N 117.583 0.059 1 1093 118 118 LYS H H 8.147 0.007 1 1094 118 118 LYS HA H 3.619 0.008 1 1095 118 118 LYS HB2 H 2.321 0.013 2 1096 118 118 LYS HB3 H 1.850 0.010 2 1097 118 118 LYS HG2 H 1.524 0.001 2 1098 118 118 LYS HG3 H 1.161 0.019 2 1099 118 118 LYS HD2 H 1.598 0.000 2 1100 118 118 LYS HD3 H 1.356 0.001 2 1101 118 118 LYS HE2 H 2.995 0.007 2 1102 118 118 LYS HE3 H 2.995 0.007 2 1103 118 118 LYS C C 175.508 . 1 1104 118 118 LYS CA C 56.003 0.155 1 1105 118 118 LYS CB C 27.660 0.073 1 1106 118 118 LYS CG C 23.765 0.103 1 1107 118 118 LYS CD C 23.405 0.000 1 1108 118 118 LYS CE C 42.008 0.129 1 1109 118 118 LYS N N 111.049 0.053 1 1110 119 119 GLN H H 8.037 0.012 1 1111 119 119 GLN HA H 4.507 0.008 1 1112 119 119 GLN HB2 H 1.920 0.008 2 1113 119 119 GLN HB3 H 1.775 0.011 2 1114 119 119 GLN HG2 H 2.294 0.000 2 1115 119 119 GLN HG3 H 2.178 0.000 2 1116 119 119 GLN C C 176.415 0.062 1 1117 119 119 GLN CA C 54.182 0.096 1 1118 119 119 GLN CB C 30.248 0.067 1 1119 119 119 GLN CG C 34.035 0.000 1 1120 119 119 GLN N N 116.769 0.052 1 1121 120 120 ILE H H 8.797 0.007 1 1122 120 120 ILE HA H 3.898 0.015 1 1123 120 120 ILE HB H 0.456 0.008 1 1124 120 120 ILE HG12 H 1.199 0.008 2 1125 120 120 ILE HG13 H 0.125 0.009 2 1126 120 120 ILE HG2 H 0.461 0.006 1 1127 120 120 ILE HD1 H 0.097 0.009 1 1128 120 120 ILE C C 176.571 0.000 1 1129 120 120 ILE CA C 63.054 0.051 1 1130 120 120 ILE CB C 37.850 0.120 1 1131 120 120 ILE CG1 C 27.348 0.063 1 1132 120 120 ILE CG2 C 20.579 0.123 1 1133 120 120 ILE CD1 C 13.876 0.073 1 1134 120 120 ILE N N 120.462 0.100 1 1135 121 121 ILE H H 8.776 0.006 1 1136 121 121 ILE HA H 4.763 0.015 1 1137 121 121 ILE HB H 2.096 0.009 1 1138 121 121 ILE HG12 H 1.280 0.007 2 1139 121 121 ILE HG13 H 0.821 0.003 2 1140 121 121 ILE HG2 H 0.908 0.009 1 1141 121 121 ILE HD1 H 0.746 0.017 1 1142 121 121 ILE C C 176.593 0.000 1 1143 121 121 ILE CA C 61.172 0.053 1 1144 121 121 ILE CB C 38.693 0.076 1 1145 121 121 ILE CG1 C 26.620 0.192 1 1146 121 121 ILE CG2 C 19.425 0.097 1 1147 121 121 ILE CD1 C 14.281 0.131 1 1148 121 121 ILE N N 121.391 0.096 1 1149 122 122 HIS H H 7.654 0.006 1 1150 122 122 HIS HA H 5.695 0.010 1 1151 122 122 HIS HB2 H 3.244 0.013 2 1152 122 122 HIS HB3 H 2.999 0.017 2 1153 122 122 HIS HD2 H 6.866 0.069 1 1154 122 122 HIS C C 174.930 0.000 1 1155 122 122 HIS CA C 56.692 0.062 1 1156 122 122 HIS CB C 34.791 0.092 1 1157 122 122 HIS N N 123.802 0.147 1 1158 123 123 THR H H 8.366 0.014 1 1159 123 123 THR HA H 5.357 0.023 1 1160 123 123 THR HB H 3.911 0.009 1 1161 123 123 THR HG2 H 0.908 0.002 1 1162 123 123 THR CA C 60.490 0.120 1 1163 123 123 THR CB C 71.018 0.094 1 1164 123 123 THR CG2 C 24.882 0.000 1 1165 123 123 THR N N 119.586 0.097 1 1166 124 124 GLN H H 7.807 0.010 1 1167 124 124 GLN HA H 4.092 0.015 1 1168 124 124 GLN HB2 H 2.020 0.000 2 1169 124 124 GLN HB3 H 2.020 0.000 2 1170 124 124 GLN HG2 H 2.322 0.008 2 1171 124 124 GLN HG3 H 2.322 0.008 2 1172 124 124 GLN CA C 58.857 0.084 1 1173 124 124 GLN CB C 29.628 0.000 1 1174 124 124 GLN CG C 36.434 0.000 1 1175 124 124 GLN N N 121.649 0.135 1 1176 125 125 ILE H H 8.303 0.005 1 1177 125 125 ILE HA H 4.500 0.017 1 1178 125 125 ILE HB H 1.414 0.015 1 1179 125 125 ILE HG12 H 0.690 0.007 2 1180 125 125 ILE HG13 H 0.690 0.007 2 1181 125 125 ILE HG2 H 0.248 0.022 1 1182 125 125 ILE HD1 H 0.912 0.004 1 1183 125 125 ILE CA C 60.240 0.163 1 1184 125 125 ILE CB C 39.979 0.119 1 1185 125 125 ILE CG1 C 28.355 0.195 1 1186 125 125 ILE CG2 C 17.662 0.176 1 1187 125 125 ILE CD1 C 14.084 0.413 1 1188 125 125 ILE N N 126.572 0.016 1 1189 126 126 LYS H H 8.928 0.007 1 1190 126 126 LYS HA H 4.431 0.013 1 1191 126 126 LYS HB2 H 1.793 0.000 2 1192 126 126 LYS HB3 H 1.651 0.008 2 1193 126 126 LYS HG2 H 1.185 0.007 2 1194 126 126 LYS HG3 H 1.119 0.011 2 1195 126 126 LYS HD2 H 1.494 0.040 2 1196 126 126 LYS HD3 H 1.494 0.040 2 1197 126 126 LYS HE2 H 2.755 0.008 2 1198 126 126 LYS HE3 H 2.755 0.008 2 1199 126 126 LYS CA C 54.058 0.123 1 1200 126 126 LYS CB C 34.427 0.259 1 1201 126 126 LYS CG C 24.654 0.063 1 1202 126 126 LYS CD C 29.123 0.088 1 1203 126 126 LYS CE C 41.734 0.428 1 1204 126 126 LYS N N 126.936 0.051 1 1205 127 127 LEU H H 8.373 0.000 1 1206 127 127 LEU HA H 3.993 0.023 1 1207 127 127 LEU HB2 H 1.730 0.007 2 1208 127 127 LEU HB3 H 1.561 0.007 2 1209 127 127 LEU HD1 H 0.863 0.001 2 1210 127 127 LEU HD2 H 0.832 0.010 2 1211 127 127 LEU C C 178.811 0.000 1 1212 127 127 LEU CA C 57.566 0.110 1 1213 127 127 LEU CB C 41.700 0.113 1 1214 127 127 LEU CG C 26.865 0.000 1 1215 127 127 LEU CD1 C 24.972 0.191 2 1216 127 127 LEU CD2 C 23.394 0.251 2 1217 128 128 LEU H H 7.713 0.005 1 1218 128 128 LEU HA H 4.043 0.030 1 1219 128 128 LEU HB2 H 1.795 0.026 2 1220 128 128 LEU HB3 H 1.572 0.013 2 1221 128 128 LEU HG H 1.978 0.001 1 1222 128 128 LEU HD1 H 0.867 0.014 2 1223 128 128 LEU HD2 H 0.867 0.014 2 1224 128 128 LEU C C 178.879 0.042 1 1225 128 128 LEU CA C 57.626 0.134 1 1226 128 128 LEU CB C 41.829 0.094 1 1227 128 128 LEU CG C 27.000 0.000 1 1228 128 128 LEU CD1 C 24.762 0.058 1 1229 128 128 LEU CD2 C 24.762 0.058 1 1230 128 128 LEU N N 118.936 0.135 1 1231 129 129 ALA H H 7.481 0.011 1 1232 129 129 ALA HA H 4.112 0.011 1 1233 129 129 ALA HB H 1.526 0.026 1 1234 129 129 ALA C C 179.462 0.011 1 1235 129 129 ALA CA C 54.495 0.090 1 1236 129 129 ALA CB C 18.129 0.119 1 1237 129 129 ALA N N 120.956 0.106 1 1238 130 130 SER H H 8.029 0.066 1 1239 130 130 SER HA H 4.825 0.000 1 1240 130 130 SER HB2 H 3.952 0.000 2 1241 130 130 SER HB3 H 3.784 0.000 2 1242 130 130 SER CA C 56.364 0.008 1 1243 130 130 SER CB C 63.581 0.002 1 1244 130 130 SER N N 119.239 0.190 1 1245 131 131 PRO HA H 4.476 0.011 1 1246 131 131 PRO HB2 H 2.318 0.008 2 1247 131 131 PRO HB3 H 2.001 0.009 2 1248 131 131 PRO HG2 H 1.870 0.004 2 1249 131 131 PRO HG3 H 1.741 0.013 2 1250 131 131 PRO HD2 H 3.543 0.009 2 1251 131 131 PRO HD3 H 3.410 0.011 2 1252 131 131 PRO CA C 62.603 0.079 1 1253 131 131 PRO CB C 34.515 0.138 1 1254 131 131 PRO CG C 24.529 0.085 1 1255 131 131 PRO CD C 50.244 0.127 1 1256 132 132 GLN H H 7.817 0.006 1 1257 132 132 GLN HA H 4.043 0.008 1 1258 132 132 GLN HB2 H 1.838 0.007 2 1259 132 132 GLN HB3 H 1.838 0.007 2 1260 132 132 GLN CA C 57.099 0.000 1 1261 132 132 GLN CB C 30.221 0.035 1 1262 132 132 GLN N N 119.267 0.052 1 1263 133 133 GLU H H 8.034 0.014 1 1264 133 133 GLU HA H 4.101 0.008 1 1265 133 133 GLU HB2 H 2.034 0.000 2 1266 133 133 GLU HB3 H 2.003 0.000 2 1267 133 133 GLU HG2 H 2.290 0.013 2 1268 133 133 GLU HG3 H 2.290 0.013 2 1269 133 133 GLU CA C 57.346 0.182 1 1270 133 133 GLU CB C 28.579 0.970 1 1271 133 133 GLU CG C 33.897 0.024 1 1272 133 133 GLU N N 119.280 0.148 1 1273 134 134 LEU H H 8.112 0.006 1 1274 134 134 LEU HA H 3.699 0.012 1 1275 134 134 LEU C C 178.173 0.000 1 1276 134 134 LEU N N 119.993 0.047 1 1277 135 135 LEU H H 7.914 0.006 1 1278 135 135 LEU HA H 4.260 0.000 1 1279 135 135 LEU HB2 H 1.718 0.000 2 1280 135 135 LEU HB3 H 1.505 0.000 2 1281 135 135 LEU N N 118.373 0.133 1 1282 136 136 ALA H H 8.065 0.000 1 1283 136 136 ALA HA H 4.502 0.009 1 1284 136 136 ALA HB H 1.218 0.006 1 1285 136 136 ALA CA C 51.644 0.059 1 1286 136 136 ALA CB C 19.790 0.157 1 1287 137 137 LEU HA H 4.680 0.010 1 1288 137 137 LEU HD1 H 0.819 0.003 2 1289 137 137 LEU HD2 H 0.739 0.000 2 1290 137 137 LEU CA C 56.229 0.124 1 1291 137 137 LEU CB C 41.961 0.091 1 1292 137 137 LEU CD1 C 24.600 0.000 2 1293 138 138 ARG H H 7.957 0.003 1 1294 138 138 ARG HA H 4.159 0.010 1 1295 138 138 ARG HB2 H 1.771 0.014 2 1296 138 138 ARG HB3 H 1.771 0.014 2 1297 138 138 ARG HG2 H 1.499 0.002 2 1298 138 138 ARG HG3 H 1.499 0.002 2 1299 138 138 ARG HD2 H 3.050 0.003 2 1300 138 138 ARG HD3 H 3.050 0.003 2 1301 138 138 ARG CA C 56.368 0.053 1 1302 138 138 ARG CB C 30.462 0.083 1 1303 138 138 ARG CG C 27.082 0.036 1 1304 138 138 ARG CD C 43.246 0.048 1 1305 138 138 ARG N N 120.951 0.033 1 1306 139 139 ARG HA H 4.168 0.005 1 1307 139 139 ARG HB2 H 1.680 0.001 2 1308 139 139 ARG HB3 H 1.680 0.001 2 1309 139 139 ARG HG2 H 1.546 0.004 2 1310 139 139 ARG HG3 H 1.546 0.004 2 1311 139 139 ARG HD2 H 3.089 0.001 2 1312 139 139 ARG HD3 H 3.089 0.001 2 1313 139 139 ARG CA C 56.347 0.053 1 1314 139 139 ARG CB C 30.576 0.141 1 1315 139 139 ARG CG C 27.089 0.029 1 1316 139 139 ARG CD C 43.255 0.067 1 1317 142 142 HIS HA H 4.537 0.013 1 1318 142 142 HIS HB2 H 3.089 0.025 2 1319 142 142 HIS HB3 H 2.984 0.009 2 1320 142 142 HIS C C 173.953 0.007 1 1321 142 142 HIS CA C 56.060 0.064 1 1322 142 142 HIS CB C 30.552 0.106 1 1323 143 143 HIS H H 7.918 0.026 1 1324 143 143 HIS HA H 4.381 0.013 1 1325 143 143 HIS HB2 H 3.136 0.017 2 1326 143 143 HIS HB3 H 3.020 0.014 2 1327 143 143 HIS C C 179.279 0.000 1 1328 143 143 HIS CA C 57.418 0.084 1 1329 143 143 HIS CB C 30.641 0.045 1 1330 143 143 HIS N N 125.324 0.146 1 stop_ save_ save_heteronucl_T1_relaxation_1 _Saveframe_category T1_relaxation _Details 'The table contains R1 values' loop_ _Software_label $software_2 $software_6 stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name ApoCTDH _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 5 ALA N 1.239 0.035 2 6 GLU N 1.316 0.028 3 7 SER N 1.338 0.031 4 8 LEU N 1.371 0.047 5 10 ASN N 1.411 0.073 6 11 ILE N 1.375 0.041 7 12 GLN N 1.362 0.044 8 13 ILE N 1.307 0.039 9 14 LYS N 1.333 0.047 10 15 SER N 1.264 0.050 11 16 ILE N 1.142 0.048 12 17 ALA N 1.171 0.039 13 18 GLY N 1.242 0.031 14 19 ILE N 1.248 0.047 15 21 GLU N 1.208 0.035 16 23 THR N 1.268 0.029 17 24 ILE N 1.168 0.030 18 25 LEU N 1.150 0.022 19 26 GLN N 1.181 0.022 20 27 TYR N 1.182 0.015 21 28 PHE N 1.175 0.023 22 30 THR N 1.169 0.014 23 31 LEU N 1.200 0.017 24 32 ASN N 1.170 0.028 25 33 ALA N 1.168 0.011 26 34 GLY N 1.236 0.010 27 35 GLU N 1.192 0.010 28 36 PHE N 1.108 0.013 29 37 ALA N 1.264 0.027 30 38 ALA N 1.130 0.012 31 39 THR N 1.115 0.013 32 41 ALA N 1.194 0.007 33 42 LEU N 1.147 0.019 34 43 PHE N 1.237 0.015 35 44 ALA N 1.231 0.030 36 45 VAL N 1.101 0.013 37 47 GLY N 1.232 0.015 38 48 VAL N 1.191 0.025 39 49 MET N 1.239 0.020 40 50 TYR N 1.260 0.061 41 54 GLU N 1.114 0.041 42 55 SER N 1.174 0.033 43 56 GLY N 1.139 0.038 44 57 ILE N 1.287 0.033 45 58 VAL N 1.140 0.009 46 59 GLY N 1.179 0.010 47 61 ASP N 1.168 0.014 48 62 ALA N 1.149 0.008 49 64 ALA N 1.221 0.011 50 65 ALA N 1.195 0.007 51 66 TYR N 1.174 0.016 52 67 LEU N 1.210 0.020 53 68 GLN N 1.201 0.023 54 69 GLN N 1.174 0.016 55 70 GLU N 1.223 0.035 56 71 ALA N 1.064 0.053 57 72 GLN N 1.318 0.048 58 73 GLY N 1.327 0.080 59 74 ILE N 1.454 0.065 60 75 LYS N 1.447 0.050 61 77 GLU N 1.141 0.053 62 79 GLN N 1.119 0.025 63 80 GLN N 1.107 0.020 64 81 GLY N 1.179 0.026 65 82 LEU N 1.167 0.018 66 83 ALA N 1.141 0.022 67 84 GLU N 1.108 0.024 68 85 THR N 1.227 0.044 69 86 SER N 1.327 0.039 70 87 GLU N 1.325 0.042 71 89 GLY N 1.347 0.043 72 90 HIS N 1.369 0.046 73 91 THR N 1.249 0.032 74 92 GLN N 1.141 0.039 75 93 VAL N 1.167 0.027 76 94 GLN N 1.194 0.015 77 95 VAL N 1.110 0.017 78 96 SER N 1.173 0.024 79 97 GLY N 1.187 0.026 80 99 ALA N 1.207 0.053 81 100 GLN N 1.150 0.034 82 101 THR N 1.352 0.033 83 106 VAL N 1.176 0.039 84 107 ASN N 1.141 0.044 85 108 VAL N 1.267 0.044 86 110 TRP N 1.180 0.030 87 111 LEU N 1.165 0.034 88 112 PHE N 1.184 0.022 89 113 THR N 1.124 0.043 90 114 LEU N 1.229 0.047 91 115 ASN N 1.172 0.038 92 117 GLU N 1.113 0.042 93 118 LYS N 1.225 0.046 94 119 GLN N 1.187 0.036 95 120 ILE N 1.196 0.026 96 121 ILE N 1.277 0.037 97 122 HIS N 1.243 0.034 98 123 THR N 1.503 0.057 99 124 GLN N 1.347 0.032 100 125 ILE N 1.229 0.043 101 126 LYS N 1.111 0.044 102 128 LEU N 1.279 0.033 103 129 ALA N 1.264 0.035 104 130 SER N 1.489 0.034 105 132 GLN N 1.518 0.033 106 133 GLU N 1.398 0.063 107 134 LEU N 1.468 0.042 108 135 LEU N 1.349 0.060 stop_ save_ save_heteronucl_T2_relaxation_1 _Saveframe_category T2_relaxation _Details 'The table contains R1 values' loop_ _Software_label $software_2 $software_6 stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name ApoCTDH _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 5 ALA N 5.546 0.283 . . 2 6 GLU N 5.814 0.282 . . 3 7 SER N 6.692 0.315 . . 4 8 LEU N 7.020 0.303 . . 5 10 ASN N 8.412 0.338 . . 6 11 ILE N 8.062 0.474 . . 7 12 GLN N 10.822 0.572 . . 8 13 ILE N 10.289 0.525 . . 9 14 LYS N 12.580 0.423 . . 10 15 SER N 13.087 0.528 . . 11 16 ILE N 13.728 0.471 . . 12 17 ALA N 15.080 0.449 . . 13 18 GLY N 14.039 0.793 . . 14 19 ILE N 16.375 0.531 . . 15 21 GLU N 12.948 0.665 . . 16 23 THR N 14.831 0.798 . . 17 24 ILE N 17.572 0.341 . . 18 25 LEU N 18.427 0.390 . . 19 26 GLN N 17.297 0.252 . . 20 27 TYR N 19.697 0.726 . . 21 28 PHE N 16.581 0.233 . . 22 30 THR N 16.694 0.159 . . 23 31 LEU N 17.370 0.392 . . 24 32 ASN N 14.998 0.305 . . 25 33 ALA N 17.462 0.132 . . 26 34 GLY N 16.851 0.148 . . 27 35 GLU N 15.236 0.167 . . 28 36 PHE N 16.576 0.197 . . 29 37 ALA N 16.585 0.356 . . 30 38 ALA N 15.883 0.111 . . 31 39 THR N 16.862 0.139 . . 32 41 ALA N 17.392 0.207 . . 33 42 LEU N 17.569 0.244 . . 34 43 PHE N 17.437 0.361 . . 35 44 ALA N 16.002 0.260 . . 36 45 VAL N 20.136 0.199 . . 37 47 GLY N 17.416 0.250 . . 38 48 VAL N 18.078 0.262 . . 39 49 MET N 17.145 0.310 . . 40 50 TYR N 19.609 1.172 . . 41 54 GLU N 19.156 0.535 . . 42 55 SER N 17.196 0.837 . . 43 56 GLY N 18.680 0.312 . . 44 57 ILE N 22.328 0.385 . . 45 58 VAL N 17.510 0.250 . . 46 59 GLY N 16.502 0.261 . . 47 61 ASP N 15.508 0.306 . . 48 62 ALA N 16.406 0.138 . . 49 64 ALA N 17.301 0.164 . . 50 65 ALA N 17.248 0.107 . . 51 66 TYR N 17.757 0.185 . . 52 67 LEU N 20.226 0.371 . . 53 68 GLN N 17.552 0.340 . . 54 69 GLN N 17.668 0.262 . . 55 70 GLU N 27.524 1.177 . . 56 71 ALA N 13.274 0.866 . . 57 72 GLN N 19.671 1.152 . . 58 73 GLY N 17.950 0.795 . . 59 74 ILE N 21.614 1.172 . . 60 75 LYS N 14.717 1.386 . . 61 77 GLU N 17.717 0.953 . . 62 79 GLN N 19.521 0.468 . . 63 80 GLN N 16.626 0.296 . . 64 81 GLY N 27.104 0.492 . . 65 82 LEU N 27.655 0.445 . . 66 83 ALA N 27.297 0.419 . . 67 84 GLU N 14.308 0.282 . . 68 85 THR N 13.749 0.959 . . 69 86 SER N 12.439 0.650 . . 70 87 GLU N 14.216 0.839 . . 71 89 GLY N 12.779 0.822 . . 72 90 HIS N 13.661 0.998 . . 73 91 THR N 13.303 0.723 . . 74 92 GLN N 15.827 0.264 . . 75 93 VAL N 15.185 0.364 . . 76 94 GLN N 18.293 0.143 . . 77 95 VAL N 17.218 0.235 . . 78 96 SER N 16.910 0.243 . . 79 97 GLY N 20.553 0.474 . . 80 99 ALA N 27.198 1.113 . . 81 100 GLN N 21.604 0.597 . . 82 101 THR N 16.295 0.675 . . 83 106 VAL N 17.830 0.601 . . 84 107 ASN N 18.900 0.681 . . 85 108 VAL N 26.288 1.209 . . 86 110 TRP N 18.617 0.490 . . 87 111 LEU N 16.981 0.435 . . 88 112 PHE N 16.202 0.342 . . 89 113 THR N 14.765 0.425 . . 90 114 LEU N 16.325 0.365 . . 91 115 ASN N 15.309 0.533 . . 92 117 GLU N 14.232 0.552 . . 93 118 LYS N 14.456 0.484 . . 94 119 GLN N 16.853 0.556 . . 95 120 ILE N 15.789 0.217 . . 96 121 ILE N 18.780 0.362 . . 97 122 HIS N 27.758 0.557 . . 98 123 THR N 18.558 1.535 . . 99 124 GLN N 14.841 0.700 . . 100 125 ILE N 44.887 2.280 . . 101 126 LYS N 26.270 1.121 . . 102 128 LEU N 16.399 0.515 . . 103 129 ALA N 15.219 0.373 . . 104 130 SER N 14.705 0.896 . . 105 132 GLN N 15.502 1.062 . . 106 133 GLU N 16.257 1.288 . . 107 134 LEU N 17.171 1.074 . . 108 135 LEU N 17.471 0.973 . . stop_ save_ save_heteronucl_NOEs_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_2 $software_6 stop_ loop_ _Experiment_label '1H-15N heteronoe' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name ApoCTDH _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _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 5 ALA -0.728 -0.005 6 GLU -0.519 -0.004 7 SER -0.001 0.001 8 LEU 0.020 0.002 10 ASN 0.190 0.005 11 ILE 0.573 0.021 12 GLN 0.462 0.004 13 ILE 0.486 0.005 14 LYS 0.587 0.008 15 SER 0.702 0.007 16 ILE 0.760 0.009 17 ALA 0.803 0.009 18 GLY 0.825 0.008 19 ILE 0.843 0.047 21 GLU 0.726 0.077 23 THR 0.831 0.058 24 ILE 0.853 0.071 25 LEU 0.825 0.082 26 GLN 0.864 0.078 27 TYR 0.891 0.065 28 PHE 0.845 0.082 30 THR 0.871 0.067 31 LEU 0.871 0.085 32 ASN 0.761 0.062 33 ALA 0.832 0.058 34 GLY 0.866 0.059 35 GLU 0.850 0.065 36 PHE 0.900 0.075 37 ALA 0.833 0.057 38 ALA 0.841 0.044 39 THR 0.913 0.020 41 ALA 0.855 0.046 42 LEU 0.863 0.064 43 PHE 0.861 0.058 44 ALA 0.791 0.059 45 VAL 0.853 0.067 47 GLY 0.884 0.081 48 VAL 0.887 0.008 49 MET 0.892 0.009 50 TYR 0.776 0.037 54 GLU 0.717 0.013 55 SER 0.706 0.010 56 GLY 0.812 0.011 57 ILE 0.843 0.016 58 VAL 0.882 0.006 59 GLY 0.793 0.009 61 ASP 0.830 0.004 62 ALA 0.871 0.005 64 ALA 0.845 0.007 65 ALA 0.850 0.005 66 TYR 0.868 0.008 67 LEU 0.844 0.012 68 GLN 0.900 0.018 69 GLN 0.826 0.009 70 GLU 0.822 0.029 71 ALA 0.599 0.026 72 GLN 0.573 0.021 73 GLY 0.756 0.015 74 ILE 0.794 0.019 75 LYS 0.746 0.020 77 GLU 0.806 0.031 79 GLN 0.843 0.014 80 GLN 0.837 0.009 81 GLY 0.776 0.014 82 LEU 0.794 0.008 83 ALA 0.783 0.012 84 GLU 0.776 0.005 85 THR 0.737 0.007 86 SER 0.649 0.004 87 GLU 0.588 0.010 89 GLY 0.718 0.004 90 HIS 0.660 0.004 91 THR 0.745 0.005 92 GLN 0.825 0.005 93 VAL 0.832 0.006 94 GLN 0.815 0.008 95 VAL 0.845 0.011 96 SER 0.860 0.014 97 GLY 0.772 0.018 99 ALA 0.781 0.031 100 GLN 0.891 0.024 101 THR 0.797 0.020 106 VAL 0.844 0.035 107 ASN 0.765 0.021 108 VAL 0.769 0.107 110 TRP 0.835 0.014 111 LEU 0.872 0.013 112 PHE 0.851 0.010 113 THR 0.851 0.008 114 LEU 0.852 0.007 115 ASN 0.850 0.017 117 GLU 0.792 0.004 118 LYS 0.862 0.005 119 GLN 0.854 0.005 120 ILE 0.864 0.008 121 ILE 0.907 0.014 122 HIS 0.827 0.012 123 THR 0.563 0.027 124 GLN 0.772 0.009 125 ILE 0.803 0.029 126 LYS 0.735 0.029 128 LEU 0.712 0.008 129 ALA 0.750 0.006 130 SER 0.751 0.017 132 GLN 0.756 0.016 133 GLU 0.646 0.065 134 LEU 0.568 0.014 135 LEU 0.582 0.016 stop_ save_