data_25881 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of yeast Hit1 protein zinc finger ; _BMRB_accession_number 25881 _BMRB_flat_file_name bmr25881.str _Entry_type original _Submission_date 2015-11-06 _Accession_date 2015-11-06 _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 Bragantini Benoit . . 2 Quinternet Marc . . 3 Manival Xavier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 485 "13C chemical shifts" 322 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-05-23 original author 'original release' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Functional and structural insights into the zinc-finger HIT protein family involved in box C/D snoRNP biogenesis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27139642 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bragantini Benoit . . 2 Quinternet Marc . . 3 Manival Xavier . . 4 Charpentier Bruno . . 5 Tiotiu Decebal . . 6 Rothe Benjamin . . 7 Saliou Jean-Michel . . 8 Cianferani Sarah . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 428 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2488 _Page_last 2506 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'yeast Hit1 protein zinc finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZN ion, 1' $entity_ZN 'ZN ion, 2' $entity_ZN 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 5399.411 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GPHMVSSAVKCGICRGVDGK YKCPKCGVRYCSLKCYKDAA KHVHKESEQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 PRO 3 0 HIS 4 1 MET 5 2 VAL 6 3 SER 7 4 SER 8 5 ALA 9 6 VAL 10 7 LYS 11 8 CYS 12 9 GLY 13 10 ILE 14 11 CYS 15 12 ARG 16 13 GLY 17 14 VAL 18 15 ASP 19 16 GLY 20 17 LYS 21 18 TYR 22 19 LYS 23 20 CYS 24 21 PRO 25 22 LYS 26 23 CYS 27 24 GLY 28 25 VAL 29 26 ARG 30 27 TYR 31 28 CYS 32 29 SER 33 30 LEU 34 31 LYS 35 32 CYS 36 33 TYR 37 34 LYS 38 35 ASP 39 36 ALA 40 37 ALA 41 38 LYS 42 39 HIS 43 40 VAL 44 41 HIS 45 42 LYS 46 43 GLU 47 44 SER 48 45 GLU 49 46 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _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 ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pnEA-3cH 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 2.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' DTT 3 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_long_range_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC long range' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_long_range_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC long range' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 160 . mM pH 6.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 160 . mM pH 6.4 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ save_chemical_shift_reference_2 _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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 2 PRO HA H 4.293 0.000 1 2 -1 2 PRO HB2 H 2.106 0.005 1 3 -1 2 PRO HB3 H 1.694 0.001 1 4 -1 2 PRO HG2 H 1.84 0.004 1 5 -1 2 PRO HG3 H 1.771 0.003 1 6 -1 2 PRO HD2 H 3.404 0.002 2 7 -1 2 PRO HD3 H 3.404 0.002 2 8 -1 2 PRO CA C 63.002 0.037 1 9 -1 2 PRO CB C 32.218 0.046 1 10 -1 2 PRO CG C 26.835 0.058 1 11 -1 2 PRO CD C 49.511 0.020 1 12 1 4 MET HA H 3.967 0.002 1 13 1 4 MET HB2 H 2.15 0.001 2 14 1 4 MET HB3 H 2.15 0.001 2 15 1 4 MET HG2 H 1.948 0.004 1 16 1 4 MET HG3 H 1.771 0.007 1 17 1 4 MET HE H 1.923 0.001 1 18 1 4 MET CA C 57.335 0.022 1 19 1 4 MET CB C 34.18 0.035 1 20 1 4 MET CG C 30.16 0.063 1 21 1 4 MET CE C 16.792 0.016 1 22 2 5 VAL C C 175.654 0.000 1 23 2 5 VAL CA C 55.183 0.052 1 24 2 5 VAL CB C 33.173 0.000 1 25 3 6 SER H H 8.103 0.001 1 26 3 6 SER HA H 4.323 0.000 1 27 3 6 SER C C 176.021 0.000 1 28 3 6 SER CA C 62.208 0.072 1 29 3 6 SER N N 121.996 0.005 1 30 4 7 SER H H 8.298 0.006 1 31 4 7 SER HA H 4.317 0.000 1 32 4 7 SER HB2 H 3.714 0.000 2 33 4 7 SER HB3 H 3.714 0.000 2 34 4 7 SER C C 174.01 0.000 1 35 4 7 SER CA C 58.177 0.046 1 36 4 7 SER CB C 63.763 0.058 1 37 4 7 SER N N 119.715 0.003 1 38 5 8 ALA H H 8.119 0.004 1 39 5 8 ALA HA H 4.169 0.001 1 40 5 8 ALA HB H 1.188 0.001 1 41 5 8 ALA C C 177.297 0.000 1 42 5 8 ALA CA C 52.384 0.030 1 43 5 8 ALA CB C 19.106 0.060 1 44 5 8 ALA N N 126.016 0.023 1 45 6 9 VAL H H 7.861 0.003 1 46 6 9 VAL HA H 3.948 0.002 1 47 6 9 VAL HB H 1.808 0.004 1 48 6 9 VAL HG1 H 0.747 0.002 1 49 6 9 VAL HG2 H 0.727 0.003 1 50 6 9 VAL C C 175.743 0.000 1 51 6 9 VAL CA C 61.668 0.047 1 52 6 9 VAL CB C 32.841 0.073 1 53 6 9 VAL CG1 C 21.267 0.049 1 54 6 9 VAL CG2 C 20.374 0.025 1 55 6 9 VAL N N 119.174 0.009 1 56 7 10 LYS H H 8.054 0.002 1 57 7 10 LYS HA H 4.167 0.003 1 58 7 10 LYS HB2 H 1.49 0.001 1 59 7 10 LYS HB3 H 1.38 0.001 1 60 7 10 LYS HG2 H 1.15 0.005 2 61 7 10 LYS HG3 H 1.15 0.005 2 62 7 10 LYS HD2 H 1.266 0.004 1 63 7 10 LYS HD3 H 1.266 0.004 1 64 7 10 LYS HE2 H 2.763 0.004 2 65 7 10 LYS HE3 H 2.763 0.004 2 66 7 10 LYS C C 175.665 0.000 1 67 7 10 LYS CA C 55.29 0.019 1 68 7 10 LYS CB C 33.541 0.055 1 69 7 10 LYS CG C 25.052 0.084 1 70 7 10 LYS CD C 33.198 0.070 1 71 7 10 LYS CE C 42.167 0.000 1 72 7 10 LYS N N 123.999 0.022 1 73 8 11 CYS H H 8.539 0.001 1 74 8 11 CYS HA H 3.643 0.001 1 75 8 11 CYS HB2 H 3.147 0.002 1 76 8 11 CYS HB3 H 2.385 0.003 1 77 8 11 CYS C C 177.383 0.000 1 78 8 11 CYS CA C 59.766 0.009 1 79 8 11 CYS CB C 30.909 0.056 1 80 8 11 CYS N N 121.428 0.015 1 81 9 12 GLY H H 9.365 0.001 1 82 9 12 GLY HA2 H 4.005 0.003 1 83 9 12 GLY HA3 H 3.64 0.001 1 84 9 12 GLY C C 172.77 0.000 1 85 9 12 GLY CA C 46.144 0.026 1 86 9 12 GLY N N 118.862 0.008 1 87 10 13 ILE H H 8.972 0.001 1 88 10 13 ILE HA H 3.982 0.003 1 89 10 13 ILE HB H 2.056 0.001 1 90 10 13 ILE HG12 H 1.161 0.002 2 91 10 13 ILE HG13 H 1.161 0.002 2 92 10 13 ILE HG2 H 0.901 0.002 1 93 10 13 ILE HD1 H 0.325 0.001 1 94 10 13 ILE C C 175.98 0.000 1 95 10 13 ILE CA C 63.056 0.037 1 96 10 13 ILE CB C 37.944 0.067 1 97 10 13 ILE CG1 C 27.439 0.049 1 98 10 13 ILE CG2 C 18.146 0.021 1 99 10 13 ILE CD1 C 11.794 0.033 1 100 10 13 ILE N N 122.885 0.015 1 101 11 14 CYS H H 8.466 0.001 1 102 11 14 CYS HA H 4.649 0.004 1 103 11 14 CYS HB2 H 3.027 0.001 1 104 11 14 CYS HB3 H 2.843 0.002 1 105 11 14 CYS C C 176.78 0.000 1 106 11 14 CYS CA C 59.094 0.026 1 107 11 14 CYS CB C 31.972 0.064 1 108 11 14 CYS N N 118.245 0.005 1 109 12 15 ARG H H 7.255 0.001 1 110 12 15 ARG HA H 4.216 0.002 1 111 12 15 ARG HB2 H 1.905 0.004 1 112 12 15 ARG HB3 H 2.052 0.005 1 113 12 15 ARG HG2 H 1.374 0.002 2 114 12 15 ARG HG3 H 1.374 0.002 2 115 12 15 ARG HD2 H 3.031 0.002 2 116 12 15 ARG HD3 H 3.031 0.002 2 117 12 15 ARG C C 175.637 0.000 1 118 12 15 ARG CA C 57.96 0.021 1 119 12 15 ARG CB C 27.104 0.083 1 120 12 15 ARG CG C 27.363 0.082 1 121 12 15 ARG CD C 43.015 0.026 1 122 12 15 ARG N N 116.067 0.005 1 123 13 16 GLY H H 8.795 0.002 1 124 13 16 GLY HA2 H 4.163 0.004 1 125 13 16 GLY HA3 H 3.804 0.001 1 126 13 16 GLY C C 173.169 0.000 1 127 13 16 GLY CA C 44.304 0.039 1 128 13 16 GLY N N 109.951 0.011 1 129 14 17 VAL H H 7.266 0.001 1 130 14 17 VAL HA H 4.044 0.001 1 131 14 17 VAL HB H 2.027 0.001 1 132 14 17 VAL HG1 H 0.881 0.001 1 133 14 17 VAL HG2 H 0.771 0.003 1 134 14 17 VAL C C 174.97 0.000 1 135 14 17 VAL CA C 61.231 0.039 1 136 14 17 VAL CB C 33.838 0.058 1 137 14 17 VAL CG1 C 21.627 0.029 1 138 14 17 VAL CG2 C 19.573 0.024 1 139 14 17 VAL N N 113.644 0.020 1 140 15 18 ASP H H 8.223 0.002 1 141 15 18 ASP HA H 4.231 0.001 1 142 15 18 ASP HB2 H 2.604 0.003 1 143 15 18 ASP HB3 H 2.299 0.001 1 144 15 18 ASP C C 176.279 0.000 1 145 15 18 ASP CA C 55.023 0.054 1 146 15 18 ASP CB C 39.947 0.060 1 147 15 18 ASP N N 119.913 0.010 1 148 16 19 GLY H H 8.617 0.002 1 149 16 19 GLY HA2 H 3.487 0.001 1 150 16 19 GLY HA3 H 2.61 0.002 1 151 16 19 GLY C C 173.12 0.000 1 152 16 19 GLY CA C 46.096 0.039 1 153 16 19 GLY N N 109.534 0.024 1 154 17 20 LYS H H 7.318 0.001 1 155 17 20 LYS HA H 3.645 0.001 1 156 17 20 LYS HB2 H 1.049 0.003 2 157 17 20 LYS HB3 H 1.049 0.003 2 158 17 20 LYS HG2 H 0.617 0.005 1 159 17 20 LYS HG3 H 0.31 0.003 1 160 17 20 LYS HD2 H 1.262 0.003 2 161 17 20 LYS HD3 H 1.262 0.003 2 162 17 20 LYS HE2 H 2.667 0.005 2 163 17 20 LYS HE3 H 2.667 0.005 2 164 17 20 LYS C C 175.029 0.000 1 165 17 20 LYS CA C 57.511 0.016 1 166 17 20 LYS CB C 33.144 0.057 1 167 17 20 LYS CG C 23.445 0.047 1 168 17 20 LYS CD C 29.154 0.056 1 169 17 20 LYS CE C 41.764 0.025 1 170 17 20 LYS N N 121.534 0.008 1 171 18 21 TYR H H 7.661 0.003 1 172 18 21 TYR HA H 4.452 0.003 1 173 18 21 TYR HB2 H 2.23 0.003 1 174 18 21 TYR HB3 H 0.714 0.002 1 175 18 21 TYR HD1 H 6.629 0.004 3 176 18 21 TYR HE1 H 6.547 0.000 3 177 18 21 TYR C C 174.241 0.000 1 178 18 21 TYR CA C 55.548 0.054 1 179 18 21 TYR CB C 38.496 0.074 1 180 18 21 TYR CD1 C 133.352 0.007 1 181 18 21 TYR CE1 C 117.472 0.000 1 182 18 21 TYR N N 119.391 0.012 1 183 19 22 LYS H H 8.395 0.001 1 184 19 22 LYS HA H 4.941 0.005 1 185 19 22 LYS HB2 H 1.525 0.004 1 186 19 22 LYS HB3 H 1.288 0.003 1 187 19 22 LYS HG2 H 1.077 0.011 1 188 19 22 LYS HG3 H 0.97 0.010 1 189 19 22 LYS HD2 H 1.479 0.002 2 190 19 22 LYS HD3 H 1.479 0.002 2 191 19 22 LYS HE2 H 2.837 0.003 2 192 19 22 LYS HE3 H 2.837 0.003 2 193 19 22 LYS C C 176.321 0.000 1 194 19 22 LYS CA C 54.564 0.052 1 195 19 22 LYS CB C 36.018 0.057 1 196 19 22 LYS CG C 24.678 0.021 1 197 19 22 LYS CD C 29.585 0.064 1 198 19 22 LYS CE C 41.925 0.033 1 199 19 22 LYS N N 120.14 0.017 1 200 20 23 CYS H H 9.391 0.002 1 201 20 23 CYS HA H 4.931 0.004 1 202 20 23 CYS HB2 H 3.422 0.001 1 203 20 23 CYS HB3 H 2.863 0.003 1 204 20 23 CYS C C 176.321 0.000 1 205 20 23 CYS CA C 57.292 0.022 1 206 20 23 CYS CB C 30.866 0.053 1 207 20 23 CYS N N 131.127 0.016 1 208 21 24 PRO HA H 4.4 0.001 1 209 21 24 PRO HB2 H 2.303 0.005 1 210 21 24 PRO HB3 H 1.963 0.006 1 211 21 24 PRO HG2 H 2.077 0.007 1 212 21 24 PRO HG3 H 1.999 0.002 1 213 21 24 PRO HD2 H 4.201 0.002 1 214 21 24 PRO HD3 H 4.388 0.003 1 215 21 24 PRO C C 176.764 0.000 1 216 21 24 PRO CA C 64.435 0.027 1 217 21 24 PRO CB C 32.325 0.049 1 218 21 24 PRO CG C 27.039 0.017 1 219 21 24 PRO CD C 51.791 0.030 1 220 22 25 LYS H H 8.55 0.004 1 221 22 25 LYS HA H 4.198 0.002 1 222 22 25 LYS HB2 H 1.256 0.004 2 223 22 25 LYS HB3 H 1.256 0.004 2 224 22 25 LYS HG2 H 1.06 0.007 1 225 22 25 LYS HG3 H 0.949 0.004 1 226 22 25 LYS HD2 H 1.233 0.004 2 227 22 25 LYS HD3 H 1.233 0.004 2 228 22 25 LYS HE2 H 2.686 0.002 2 229 22 25 LYS HE3 H 2.686 0.002 2 230 22 25 LYS C C 176.798 0.000 1 231 22 25 LYS CA C 57.627 0.034 1 232 22 25 LYS CB C 33.262 0.016 1 233 22 25 LYS CG C 24.767 0.041 1 234 22 25 LYS CD C 28.326 0.038 1 235 22 25 LYS CE C 41.965 0.001 1 236 22 25 LYS N N 120.217 0.026 1 237 23 26 CYS H H 7.886 0.004 1 238 23 26 CYS HA H 4.987 0.001 1 239 23 26 CYS HB2 H 3.347 0.002 1 240 23 26 CYS HB3 H 2.642 0.004 1 241 23 26 CYS C C 176.434 0.000 1 242 23 26 CYS CA C 58.155 0.032 1 243 23 26 CYS CB C 32.482 0.068 1 244 23 26 CYS N N 115.45 0.007 1 245 24 27 GLY H H 7.958 0.001 1 246 24 27 GLY HA2 H 4.146 0.001 1 247 24 27 GLY HA3 H 3.703 0.003 1 248 24 27 GLY C C 173.369 0.000 1 249 24 27 GLY CA C 46.152 0.029 1 250 24 27 GLY N N 112.961 0.022 1 251 25 28 VAL H H 8.348 0.002 1 252 25 28 VAL HA H 3.979 0.001 1 253 25 28 VAL HB H 2.212 0.001 1 254 25 28 VAL HG1 H 0.444 0.001 1 255 25 28 VAL HG2 H 1.05 0.001 1 256 25 28 VAL C C 173.934 0.000 1 257 25 28 VAL CA C 63.136 0.019 1 258 25 28 VAL CB C 31.959 0.033 1 259 25 28 VAL CG1 C 20.921 0.034 1 260 25 28 VAL CG2 C 22.698 0.016 1 261 25 28 VAL N N 123.968 0.006 1 262 26 29 ARG H H 8.379 0.003 1 263 26 29 ARG HA H 5.26 0.003 1 264 26 29 ARG HB2 H 1.768 0.003 1 265 26 29 ARG HB3 H 1.635 0.011 1 266 26 29 ARG HG2 H 1.579 0.006 1 267 26 29 ARG HG3 H 1.489 0.004 1 268 26 29 ARG HD2 H 3.074 0.003 1 269 26 29 ARG HD3 H 2.912 0.004 1 270 26 29 ARG C C 177.008 0.000 1 271 26 29 ARG CA C 53.328 0.035 1 272 26 29 ARG CB C 29.323 0.076 1 273 26 29 ARG CG C 27.413 0.033 1 274 26 29 ARG CD C 41.726 0.037 1 275 26 29 ARG N N 125.641 0.016 1 276 27 30 TYR H H 8.631 0.004 1 277 27 30 TYR HA H 6.693 0.006 1 278 27 30 TYR HB2 H 2.706 0.003 1 279 27 30 TYR HB3 H 2.579 0.005 1 280 27 30 TYR HD1 H 6.945 0.007 3 281 27 30 TYR HE1 H 6.019 0.001 3 282 27 30 TYR C C 175.404 0.000 1 283 27 30 TYR CA C 55.476 0.026 1 284 27 30 TYR CB C 41.903 0.063 1 285 27 30 TYR CD1 C 133.651 0.000 1 286 27 30 TYR CE1 C 118.274 0.000 1 287 27 30 TYR N N 117.706 0.021 1 288 28 31 CYS H H 8.817 0.002 1 289 28 31 CYS HA H 4.905 0.001 1 290 28 31 CYS HB2 H 3.113 0.003 1 291 28 31 CYS HB3 H 2.548 0.005 1 292 28 31 CYS C C 176.186 0.000 1 293 28 31 CYS CA C 58.614 0.055 1 294 28 31 CYS CB C 34.827 0.069 1 295 28 31 CYS N N 118.515 0.011 1 296 29 32 SER H H 7.4 0.001 1 297 29 32 SER HA H 4.877 0.004 1 298 29 32 SER HB2 H 4.25 0.004 1 299 29 32 SER HB3 H 4.092 0.004 1 300 29 32 SER C C 178.077 0.000 1 301 29 32 SER CA C 57.26 0.034 1 302 29 32 SER CB C 65.051 0.017 1 303 29 32 SER N N 114.067 0.008 1 304 30 33 LEU H H 6.951 0.000 1 305 30 33 LEU HA H 4.039 0.003 1 306 30 33 LEU HB2 H 1.595 0.002 1 307 30 33 LEU HB3 H 1.507 0.006 1 308 30 33 LEU HG H 1.541 0.003 1 309 30 33 LEU HD1 H 0.775 0.005 1 310 30 33 LEU HD2 H 0.678 0.004 1 311 30 33 LEU C C 178.077 0.000 1 312 30 33 LEU CA C 57.451 0.034 1 313 30 33 LEU CB C 41.229 0.032 1 314 30 33 LEU CG C 27 0.028 1 315 30 33 LEU CD1 C 24.018 0.024 1 316 30 33 LEU CD2 C 23.858 0.012 1 317 31 34 LYS H H 8.03 0.001 1 318 31 34 LYS HA H 3.79 0.001 1 319 31 34 LYS HB2 H 1.758 0.007 2 320 31 34 LYS HB3 H 1.758 0.007 2 321 31 34 LYS HG2 H 1.352 0.005 1 322 31 34 LYS HG3 H 1.257 0.003 1 323 31 34 LYS HD2 H 1.57 0.006 2 324 31 34 LYS HD3 H 1.57 0.006 2 325 31 34 LYS HE2 H 2.872 0.004 2 326 31 34 LYS HE3 H 2.872 0.004 2 327 31 34 LYS C C 179.162 0.000 1 328 31 34 LYS CA C 59.867 0.045 1 329 31 34 LYS CB C 31.907 0.047 1 330 31 34 LYS CG C 24.483 0.028 1 331 31 34 LYS CD C 29.242 0.004 1 332 31 34 LYS CE C 42.187 0.003 1 333 31 34 LYS N N 118.534 0.026 1 334 32 35 CYS H H 7.424 0.003 1 335 32 35 CYS HA H 3.985 0.001 1 336 32 35 CYS HB2 H 2.908 0.007 1 337 32 35 CYS HB3 H 2.699 0.005 1 338 32 35 CYS C C 176.766 0.000 1 339 32 35 CYS CA C 65.679 0.045 1 340 32 35 CYS CB C 29.549 0.067 1 341 32 35 CYS N N 118.7 0.012 1 342 33 36 TYR H H 7.918 0.003 1 343 33 36 TYR HA H 3.11 0.004 1 344 33 36 TYR HB2 H 2.834 0.003 1 345 33 36 TYR HB3 H 2.425 0.001 1 346 33 36 TYR HD1 H 6.015 0.003 3 347 33 36 TYR HE1 H 6.781 0.005 3 348 33 36 TYR C C 178.549 0.000 1 349 33 36 TYR CA C 61.187 0.039 1 350 33 36 TYR CB C 38.846 0.056 1 351 33 36 TYR CD1 C 132.737 0.032 1 352 33 36 TYR CE1 C 115.714 0.000 1 353 33 36 TYR N N 118.151 0.007 1 354 34 37 LYS H H 7.939 0.002 1 355 34 37 LYS HA H 3.922 0.002 1 356 34 37 LYS HB2 H 1.97 0.002 1 357 34 37 LYS HB3 H 1.642 0.003 1 358 34 37 LYS HG2 H 1.583 0.009 1 359 34 37 LYS HG3 H 1.388 0.003 1 360 34 37 LYS HD2 H 1.547 0.002 2 361 34 37 LYS HD3 H 1.547 0.002 2 362 34 37 LYS HE2 H 2.845 0.002 2 363 34 37 LYS HE3 H 2.845 0.002 2 364 34 37 LYS C C 174.991 0.000 1 365 34 37 LYS CA C 55.951 0.034 1 366 34 37 LYS CB C 32.145 0.059 1 367 34 37 LYS CG C 25.527 0.046 1 368 34 37 LYS CD C 29.069 0.001 1 369 34 37 LYS CE C 41.913 0.000 1 370 34 37 LYS N N 114.631 0.014 1 371 35 38 ASP H H 7.115 0.002 1 372 35 38 ASP HA H 4.294 0.002 1 373 35 38 ASP HB2 H 2.956 0.001 1 374 35 38 ASP HB3 H 2.512 0.001 1 375 35 38 ASP C C 175.48 0.000 1 376 35 38 ASP CA C 54.339 0.034 1 377 35 38 ASP CB C 40.361 0.023 1 378 35 38 ASP N N 121.194 0.013 1 379 36 39 ALA H H 8.073 0.001 1 380 36 39 ALA HA H 3.887 0.001 1 381 36 39 ALA HB H 1.238 0.001 1 382 36 39 ALA C C 177.717 0.000 1 383 36 39 ALA CA C 53.526 0.035 1 384 36 39 ALA CB C 18.711 0.055 1 385 36 39 ALA N N 130.311 0.016 1 386 37 40 ALA H H 7.839 0.001 1 387 37 40 ALA HA H 4.086 0.001 1 388 37 40 ALA HB H 1.28 0.002 1 389 37 40 ALA C C 178.989 0.000 1 390 37 40 ALA CA C 53.211 0.049 1 391 37 40 ALA CB C 19.147 0.089 1 392 37 40 ALA N N 117.133 0.004 1 393 38 41 LYS H H 7.292 0.004 1 394 38 41 LYS HA H 4.295 0.002 1 395 38 41 LYS HB2 H 1.811 0.002 1 396 38 41 LYS HB3 H 1.298 0.003 1 397 38 41 LYS HG2 H 1.281 0.004 1 398 38 41 LYS HG3 H 1.165 0.004 1 399 38 41 LYS HD2 H 1.556 0.005 1 400 38 41 LYS HD3 H 1.5 0.007 1 401 38 41 LYS HE2 H 2.841 0.002 2 402 38 41 LYS HE3 H 2.841 0.002 2 403 38 41 LYS C C 175.69 0.000 1 404 38 41 LYS CA C 56.203 0.026 1 405 38 41 LYS CB C 36.148 0.067 1 406 38 41 LYS CG C 25.528 0.035 1 407 38 41 LYS CD C 29.068 0.022 1 408 38 41 LYS CE C 42.179 0.000 1 409 38 41 LYS N N 114.127 0.015 1 410 39 42 HIS H H 8.393 0.003 1 411 39 42 HIS HA H 4.763 0.003 1 412 39 42 HIS HB2 H 2.997 0.008 1 413 39 42 HIS HB3 H 2.344 0.004 1 414 39 42 HIS HD2 H 6.566 0.006 1 415 39 42 HIS HE1 H 7.119 0.003 1 416 39 42 HIS C C 171.783 0.000 1 417 39 42 HIS CA C 52.635 0.077 1 418 39 42 HIS CB C 27.629 0.068 1 419 39 42 HIS CD2 C 123.913 0.029 1 420 39 42 HIS CE1 C 138.082 0.008 1 421 39 42 HIS N N 122.11 0.029 1 422 39 42 HIS ND1 N 171.279 0.026 1 423 39 42 HIS NE2 N 215.575 0.020 1 424 40 43 VAL H H 7.811 0.006 1 425 40 43 VAL HA H 3.747 0.003 1 426 40 43 VAL HB H 1.706 0.002 1 427 40 43 VAL HG1 H 0.622 0.008 1 428 40 43 VAL HG2 H 0.579 0.003 1 429 40 43 VAL C C 175.292 0.000 1 430 40 43 VAL CA C 61.164 0.057 1 431 40 43 VAL CB C 34.132 0.053 1 432 40 43 VAL CG1 C 21.033 0.062 1 433 40 43 VAL CG2 C 20.496 0.037 1 434 40 43 VAL N N 123.393 0.014 1 435 41 44 HIS H H 8.512 0.002 1 436 41 44 HIS HA H 4.878 0.003 1 437 41 44 HIS HB2 H 2.884 0.005 1 438 41 44 HIS HB3 H 2.731 0.004 1 439 41 44 HIS HD2 H 6.613 0.002 1 440 41 44 HIS HE1 H 7.385 0.002 1 441 41 44 HIS C C 174.64 0.000 1 442 41 44 HIS CA C 52.9 0.057 1 443 41 44 HIS CB C 30.067 0.067 1 444 41 44 HIS CD2 C 124.926 0.000 1 445 41 44 HIS CE1 C 138.536 0.028 1 446 41 44 HIS N N 125.669 0.015 1 447 41 44 HIS ND1 N 173.269 0.080 1 448 41 44 HIS NE2 N 211.535 0.002 1 449 42 45 LYS H H 8.668 0.001 1 450 42 45 LYS C C 176.739 0.000 1 451 42 45 LYS CA C 56.32 0.034 1 452 42 45 LYS CB C 33.229 0.000 1 453 42 45 LYS N N 123.564 0.021 1 454 43 46 GLU H H 8.59 0.001 1 455 43 46 GLU HA H 4.11 0.005 1 456 43 46 GLU HB2 H 1.922 0.004 1 457 43 46 GLU HB3 H 1.797 0.003 1 458 43 46 GLU HG2 H 2.133 0.003 2 459 43 46 GLU HG3 H 2.133 0.003 2 460 43 46 GLU C C 176.569 0.000 1 461 43 46 GLU CA C 57.097 0.024 1 462 43 46 GLU CB C 29.948 0.036 1 463 43 46 GLU CG C 36.107 0.016 1 464 43 46 GLU N N 122.633 0.041 1 465 44 47 SER H H 8.105 0.001 1 466 44 47 SER HA H 4.268 0.004 1 467 44 47 SER C C 174.336 0.000 1 468 44 47 SER CA C 58.348 0.095 1 469 44 47 SER CB C 63.724 0.000 1 470 44 47 SER N N 115.147 0.004 1 471 45 48 GLU H H 8.183 0.002 1 472 45 48 GLU HA H 4.163 0.001 1 473 45 48 GLU HB2 H 1.89 0.005 1 474 45 48 GLU HB3 H 1.779 0.003 1 475 45 48 GLU HG2 H 2.097 0.003 2 476 45 48 GLU HG3 H 2.097 0.003 2 477 45 48 GLU C C 175.304 0.000 1 478 45 48 GLU CA C 56.412 0.048 1 479 45 48 GLU CB C 30.13 0.059 1 480 45 48 GLU CG C 36.259 0.061 1 481 45 48 GLU N N 122.849 0.016 1 482 46 49 GLN H H 7.691 0.003 1 483 46 49 GLN HE21 H 7.332 0.004 1 484 46 49 GLN HE22 H 6.661 0.000 1 485 46 49 GLN C C 175.304 0.000 1 486 46 49 GLN CA C 57.347 0.000 1 487 46 49 GLN N N 125.043 0.025 1 488 46 49 GLN NE2 N 112.302 0.016 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 2 PRO HA H 4.453 0.003 1 2 -1 2 PRO HB2 H 2.257 0.007 1 3 -1 2 PRO HB3 H 1.854 0.002 1 4 -1 2 PRO HG2 H 1.996 0.003 1 5 -1 2 PRO HG3 H 1.926 0.005 1 6 -1 2 PRO HD2 H 3.562 0.000 2 7 -1 2 PRO HD3 H 3.562 0.000 2 8 -1 2 PRO CA C 63.153 0.013 1 9 -1 2 PRO CB C 32.312 0.029 1 10 -1 2 PRO CG C 26.904 0.034 1 11 -1 2 PRO CD C 49.677 0.002 1 12 1 4 MET HA H 4.142 0.001 1 13 1 4 MET HB2 H 2.298 0.001 2 14 1 4 MET HB3 H 2.298 0.001 2 15 1 4 MET HE H 2.084 0.001 1 16 1 4 MET CA C 57.47 0.018 1 17 1 4 MET CB C 34.341 0.018 1 18 1 4 MET CE C 17.041 0.024 1 19 2 5 VAL CA C 55.353 0.000 1 20 2 5 VAL CB C 33.283 0.000 1 21 3 6 SER H H 8.133 0.000 1 22 3 6 SER HA H 4.475 0.000 1 23 3 6 SER CA C 62.447 0.000 1 24 3 6 SER N N 121.661 0.000 1 25 5 8 ALA H H 8.191 0.000 1 26 5 8 ALA HA H 4.333 0.002 1 27 5 8 ALA HB H 1.347 0.001 1 28 5 8 ALA CA C 52.574 0.008 1 29 5 8 ALA CB C 19.33 0.013 1 30 5 8 ALA N N 125.911 0.000 1 31 6 9 VAL H H 7.916 0.001 1 32 6 9 VAL HA H 4.121 0.006 1 33 6 9 VAL HB H 1.982 0.006 1 34 6 9 VAL HG1 H 0.896 0.003 1 35 6 9 VAL HG2 H 0.879 0.002 1 36 6 9 VAL CA C 61.76 0.027 1 37 6 9 VAL CB C 32.998 0.082 1 38 6 9 VAL CG1 C 21.473 0.014 1 39 6 9 VAL CG2 C 20.402 0.063 1 40 6 9 VAL N N 118.597 0.029 1 41 7 10 LYS H H 8.08 0.007 1 42 7 10 LYS HA H 4.314 0.003 1 43 7 10 LYS HB2 H 1.657 0.003 1 44 7 10 LYS HB3 H 1.512 0.004 1 45 7 10 LYS HG2 H 1.308 0.005 2 46 7 10 LYS HG3 H 1.308 0.005 2 47 7 10 LYS HD2 H 1.406 0.011 2 48 7 10 LYS HD3 H 1.406 0.011 2 49 7 10 LYS CA C 55.424 0.032 1 50 7 10 LYS CB C 33.725 0.021 1 51 7 10 LYS CG C 25.165 0.054 1 52 7 10 LYS CD C 33.279 0.000 1 53 7 10 LYS N N 123.783 0.011 1 54 8 11 CYS H H 8.622 0.001 1 55 8 11 CYS HA H 3.792 0.002 1 56 8 11 CYS HB2 H 3.318 0.002 1 57 8 11 CYS HB3 H 2.585 0.002 1 58 8 11 CYS CA C 59.956 0.016 1 59 8 11 CYS CB C 31.153 0.012 1 60 8 11 CYS N N 121.553 0.005 1 61 9 12 GLY H H 9.457 0.002 1 62 9 12 GLY HA2 H 4.157 0.002 1 63 9 12 GLY HA3 H 3.785 0.003 1 64 9 12 GLY CA C 46.357 0.000 1 65 9 12 GLY N N 118.658 0.007 1 66 10 13 ILE H H 9.113 0.002 1 67 10 13 ILE HA H 4.141 0.004 1 68 10 13 ILE HB H 2.218 0.002 1 69 10 13 ILE HG12 H 1.323 0.002 2 70 10 13 ILE HG13 H 1.323 0.002 2 71 10 13 ILE HG2 H 1.063 0.001 1 72 10 13 ILE HD1 H 0.502 0.003 1 73 10 13 ILE CA C 63.246 0.077 1 74 10 13 ILE CB C 38.091 0.022 1 75 10 13 ILE CG1 C 27.737 0.019 1 76 10 13 ILE CG2 C 18.483 0.012 1 77 10 13 ILE CD1 C 12.063 0.022 1 78 10 13 ILE N N 123.066 0.004 1 79 11 14 CYS H H 8.591 0.002 1 80 11 14 CYS HA H 4.79 0.002 1 81 11 14 CYS HB2 H 3.177 0.002 1 82 11 14 CYS HB3 H 2.999 0.003 1 83 11 14 CYS CA C 59.283 0.039 1 84 11 14 CYS CB C 32.072 0.015 1 85 11 14 CYS N N 118.474 0.003 1 86 12 15 ARG H H 7.42 0.002 1 87 12 15 ARG HA H 4.363 0.002 1 88 12 15 ARG HB2 H 2.057 0.005 1 89 12 15 ARG HB3 H 2.194 0.001 1 90 12 15 ARG HG2 H 1.531 0.003 2 91 12 15 ARG HG3 H 1.531 0.003 2 92 12 15 ARG HD2 H 3.19 0.005 2 93 12 15 ARG HD3 H 3.19 0.005 2 94 12 15 ARG CA C 58.04 0.000 1 95 12 15 ARG CB C 27.389 0.031 1 96 12 15 ARG CG C 27.584 0.064 1 97 12 15 ARG CD C 43.292 0.029 1 98 12 15 ARG N N 116.377 0.009 1 99 13 16 GLY H H 8.87 0.002 1 100 13 16 GLY HA2 H 4.335 0.003 1 101 13 16 GLY HA3 H 3.935 0.002 1 102 13 16 GLY CA C 44.727 0.014 1 103 13 16 GLY N N 109.566 0.003 1 104 14 17 VAL H H 7.31 0.001 1 105 14 17 VAL HA H 4.237 0.002 1 106 14 17 VAL HB H 2.179 0.002 1 107 14 17 VAL HG1 H 1.045 0.002 1 108 14 17 VAL HG2 H 0.935 0.002 1 109 14 17 VAL CA C 61.231 0.019 1 110 14 17 VAL CB C 34.227 0.028 1 111 14 17 VAL CG1 C 21.849 0.031 1 112 14 17 VAL CG2 C 20.244 0.000 1 113 14 17 VAL N N 114.553 0.005 1 114 15 18 ASP H H 8.288 0.003 1 115 15 18 ASP HA H 4.403 0.002 1 116 15 18 ASP HB2 H 2.701 0.002 1 117 15 18 ASP HB3 H 2.461 0.002 1 118 15 18 ASP CA C 55.283 0.014 1 119 15 18 ASP CB C 40.31 0.007 1 120 15 18 ASP N N 120.828 0.001 1 121 16 19 GLY H H 8.734 0.002 1 122 16 19 GLY HA2 H 3.659 0.001 1 123 16 19 GLY HA3 H 2.783 0.003 1 124 16 19 GLY CA C 46.176 0.017 1 125 16 19 GLY N N 109.526 0.006 1 126 17 20 LYS H H 7.403 0.002 1 127 17 20 LYS HA H 3.823 0.003 1 128 17 20 LYS HB2 H 1.186 0.005 2 129 17 20 LYS HB3 H 1.186 0.005 2 130 17 20 LYS HG2 H 0.804 0.005 1 131 17 20 LYS HG3 H 0.584 0.003 1 132 17 20 LYS HD2 H 1.433 0.004 2 133 17 20 LYS HD3 H 1.433 0.004 2 134 17 20 LYS HE2 H 2.84 0.005 2 135 17 20 LYS HE3 H 2.84 0.005 2 136 17 20 LYS CA C 57.749 0.030 1 137 17 20 LYS CB C 33.406 0.011 1 138 17 20 LYS CG C 23.832 0.027 1 139 17 20 LYS CD C 29.238 0.019 1 140 17 20 LYS CE C 42.026 0.022 1 141 17 20 LYS N N 121.934 0.011 1 142 18 21 TYR H H 7.755 0.001 1 143 18 21 TYR HA H 4.608 0.004 1 144 18 21 TYR HB2 H 2.406 0.002 1 145 18 21 TYR HB3 H 0.911 0.002 1 146 18 21 TYR HD1 H 6.783 0.003 3 147 18 21 TYR HE1 H 6.711 0.000 3 148 18 21 TYR CB C 38.801 0.021 1 149 18 21 TYR CD1 C 133.51 0.000 1 150 18 21 TYR CE1 C 117.691 0.000 1 151 18 21 TYR N N 119.08 0.007 1 152 19 22 LYS H H 8.453 0.001 1 153 19 22 LYS HA H 5.091 0.002 1 154 19 22 LYS HB2 H 1.673 0.003 1 155 19 22 LYS HB3 H 1.449 0.003 1 156 19 22 LYS HG2 H 1.231 0.009 1 157 19 22 LYS HG3 H 1.131 0.010 1 158 19 22 LYS HD2 H 1.634 0.000 2 159 19 22 LYS HD3 H 1.634 0.000 2 160 19 22 LYS HE2 H 2.999 0.001 2 161 19 22 LYS HE3 H 2.999 0.001 2 162 19 22 LYS CA C 54.701 0.025 1 163 19 22 LYS CB C 36.085 0.047 1 164 19 22 LYS CG C 24.793 0.024 1 165 19 22 LYS CD C 29.747 0.076 1 166 19 22 LYS CE C 42.133 0.003 1 167 19 22 LYS N N 120.09 0.015 1 168 20 23 CYS H H 9.486 0.003 1 169 20 23 CYS HA H 5.082 0.000 1 170 20 23 CYS HB2 H 3.58 0.002 1 171 20 23 CYS HB3 H 3.021 0.002 1 172 20 23 CYS CA C 57.419 0.011 1 173 20 23 CYS CB C 31.04 0.042 1 174 20 23 CYS N N 130.879 0.003 1 175 21 24 PRO HA H 4.55 0.007 1 176 21 24 PRO HB2 H 2.458 0.002 1 177 21 24 PRO HB3 H 2.112 0.006 1 178 21 24 PRO HG2 H 2.236 0.003 1 179 21 24 PRO HG3 H 2.153 0.004 1 180 21 24 PRO HD2 H 4.359 0.002 1 181 21 24 PRO HD3 H 4.52 0.004 1 182 21 24 PRO CA C 64.563 0.045 1 183 21 24 PRO CB C 32.463 0.026 1 184 21 24 PRO CG C 27.247 0.020 1 185 21 24 PRO CD C 51.902 0.038 1 186 22 25 LYS H H 8.675 0.001 1 187 22 25 LYS HA H 4.352 0.005 1 188 22 25 LYS HB2 H 1.401 0.001 2 189 22 25 LYS HB3 H 1.401 0.001 2 190 22 25 LYS HG2 H 1.217 0.011 1 191 22 25 LYS HG3 H 1.107 0.003 1 192 22 25 LYS HD2 H 1.387 0.004 2 193 22 25 LYS HD3 H 1.387 0.004 2 194 22 25 LYS CA C 57.773 0.040 1 195 22 25 LYS CB C 33.292 0.000 1 196 22 25 LYS CG C 24.944 0.070 1 197 22 25 LYS CD C 28.501 0.042 1 198 22 25 LYS N N 120.173 0.006 1 199 23 26 CYS H H 8.022 0.003 1 200 23 26 CYS HA H 5.135 0.001 1 201 23 26 CYS HB2 H 3.505 0.003 1 202 23 26 CYS HB3 H 2.814 0.003 1 203 23 26 CYS CA C 58.343 0.008 1 204 23 26 CYS CB C 32.61 0.012 1 205 23 26 CYS N N 115.641 0.037 1 206 24 27 GLY H H 8.109 0.001 1 207 24 27 GLY HA2 H 4.3 0.002 1 208 24 27 GLY HA3 H 3.854 0.002 1 209 24 27 GLY CA C 46.331 0.000 1 210 24 27 GLY N N 112.972 0.006 1 211 25 28 VAL H H 8.445 0.002 1 212 25 28 VAL HA H 4.139 0.002 1 213 25 28 VAL HB H 2.351 0.001 1 214 25 28 VAL HG1 H 0.618 0.001 1 215 25 28 VAL HG2 H 1.197 0.002 1 216 25 28 VAL CA C 63.247 0.045 1 217 25 28 VAL CB C 32.154 0.025 1 218 25 28 VAL CG1 C 21.087 0.012 1 219 25 28 VAL CG2 C 22.865 0.011 1 220 25 28 VAL N N 123.826 0.007 1 221 26 29 ARG H H 8.456 0.002 1 222 26 29 ARG HA H 5.399 0.002 1 223 26 29 ARG HB2 H 1.904 0.001 1 224 26 29 ARG HB3 H 1.738 0.000 1 225 26 29 ARG HG2 H 1.732 0.002 1 226 26 29 ARG HG3 H 1.618 0.006 1 227 26 29 ARG HD2 H 3.204 0.005 1 228 26 29 ARG HD3 H 3.082 0.003 1 229 26 29 ARG CA C 53.748 0.018 1 230 26 29 ARG CB C 29.648 0.006 1 231 26 29 ARG CG C 27.664 0.042 1 232 26 29 ARG CD C 42.187 0.032 1 233 26 29 ARG N N 125.648 0.010 1 234 27 30 TYR H H 8.777 0.002 1 235 27 30 TYR HA H 6.825 0.002 1 236 27 30 TYR HB2 H 2.865 0.004 1 237 27 30 TYR HB3 H 2.738 0.002 1 238 27 30 TYR HD1 H 7.099 0.002 3 239 27 30 TYR HE1 H 6.177 0.005 3 240 27 30 TYR CA C 55.63 0.003 1 241 27 30 TYR CB C 42.038 0.030 1 242 27 30 TYR CD1 C 133.997 0.000 1 243 27 30 TYR CE1 C 118.415 0.000 1 244 27 30 TYR N N 117.861 0.011 1 245 28 31 CYS H H 8.98 0.003 1 246 28 31 CYS HA H 5.016 0.001 1 247 28 31 CYS HB2 H 3.25 0.002 1 248 28 31 CYS HB3 H 2.723 0.004 1 249 28 31 CYS CA C 58.854 0.017 1 250 28 31 CYS CB C 34.903 0.000 1 251 28 31 CYS N N 118.826 0.004 1 252 29 32 SER H H 7.553 0.000 1 253 29 32 SER HA H 5.028 0.004 1 254 29 32 SER HB2 H 4.404 0.003 1 255 29 32 SER HB3 H 4.244 0.003 1 256 29 32 SER CA C 57.442 0.018 1 257 29 32 SER CB C 65.234 0.056 1 258 29 32 SER N N 114.256 0.008 1 259 30 33 LEU HA H 4.189 0.007 1 260 30 33 LEU HB2 H 1.755 0.007 1 261 30 33 LEU HB3 H 1.665 0.005 1 262 30 33 LEU HG H 1.695 0.010 1 263 30 33 LEU HD1 H 0.93 0.007 1 264 30 33 LEU HD2 H 0.83 0.006 1 265 30 33 LEU CA C 57.598 0.020 1 266 30 33 LEU CB C 41.382 0.027 1 267 30 33 LEU CG C 27.183 0.000 1 268 30 33 LEU CD1 C 24.228 0.031 1 269 30 33 LEU CD2 C 24.035 0.039 1 270 31 34 LYS H H 8.073 0.001 1 271 31 34 LYS HA H 3.948 0.004 1 272 31 34 LYS HB2 H 1.911 0.011 2 273 31 34 LYS HB3 H 1.911 0.011 2 274 31 34 LYS HG2 H 1.514 0.007 1 275 31 34 LYS HG3 H 1.423 0.009 1 276 31 34 LYS HD2 H 1.709 0.000 2 277 31 34 LYS HD3 H 1.709 0.000 2 278 31 34 LYS HE2 H 3.036 0.002 2 279 31 34 LYS HE3 H 3.036 0.002 2 280 31 34 LYS CA C 59.967 0.004 1 281 31 34 LYS CB C 32.042 0.020 1 282 31 34 LYS CG C 24.641 0.045 1 283 31 34 LYS CE C 42.416 0.000 1 284 31 34 LYS N N 118.571 0.001 1 285 32 35 CYS H H 7.521 0.004 1 286 32 35 CYS HA H 4.151 0.001 1 287 32 35 CYS HB2 H 3.061 0.004 1 288 32 35 CYS HB3 H 2.865 0.005 1 289 32 35 CYS CA C 65.71 0.014 1 290 32 35 CYS CB C 29.862 0.038 1 291 32 35 CYS N N 118.879 0.003 1 292 33 36 TYR H H 8.033 0.001 1 293 33 36 TYR HA H 3.278 0.003 1 294 33 36 TYR HB2 H 2.971 0.003 1 295 33 36 TYR HB3 H 2.561 0.001 1 296 33 36 TYR HD1 H 6.176 0.003 3 297 33 36 TYR HE1 H 6.932 0.006 3 298 33 36 TYR CA C 61.297 0.004 1 299 33 36 TYR CB C 39.012 0.023 1 300 33 36 TYR CD1 C 132.928 0.000 1 301 33 36 TYR CE1 C 118.536 0.000 1 302 33 36 TYR N N 118.172 0.011 1 303 34 37 LYS H H 8.047 0.003 1 304 34 37 LYS HA H 4.091 0.002 1 305 34 37 LYS HB2 H 2.119 0.005 1 306 34 37 LYS HB3 H 1.809 0.005 1 307 34 37 LYS HG2 H 1.724 0.005 1 308 34 37 LYS HG3 H 1.542 0.003 1 309 34 37 LYS HD2 H 1.721 0.000 2 310 34 37 LYS HD3 H 1.721 0.000 2 311 34 37 LYS CA C 56.06 0.009 1 312 34 37 LYS CB C 32.264 0.085 1 313 34 37 LYS CG C 25.633 0.025 1 314 34 37 LYS CD C 29.276 0.000 1 315 34 37 LYS N N 114.685 0.006 1 316 35 38 ASP H H 7.253 0.001 1 317 35 38 ASP HA H 4.455 0.002 1 318 35 38 ASP HB2 H 3.093 0.003 1 319 35 38 ASP HB3 H 2.669 0.003 1 320 35 38 ASP CA C 54.627 0.014 1 321 35 38 ASP CB C 40.643 0.020 1 322 35 38 ASP N N 121.317 0.004 1 323 36 39 ALA H H 8.127 0.002 1 324 36 39 ALA HA H 4.05 0.001 1 325 36 39 ALA HB H 1.395 0.001 1 326 36 39 ALA CA C 53.62 0.019 1 327 36 39 ALA CB C 18.908 0.022 1 328 36 39 ALA N N 130.374 0.024 1 329 37 40 ALA H H 7.972 0.001 1 330 37 40 ALA HA H 4.249 0.001 1 331 37 40 ALA HB H 1.435 0.001 1 332 37 40 ALA CA C 53.327 0.023 1 333 37 40 ALA CB C 19.336 0.008 1 334 37 40 ALA N N 117.342 0.002 1 335 38 41 LYS H H 7.459 0.002 1 336 38 41 LYS HA H 4.455 0.003 1 337 38 41 LYS HB2 H 1.963 0.005 1 338 38 41 LYS HB3 H 1.467 0.002 1 339 38 41 LYS HG2 H 1.436 0.007 1 340 38 41 LYS HG3 H 1.329 0.004 1 341 38 41 LYS HD2 H 1.724 0.000 1 342 38 41 LYS HD3 H 1.645 0.000 1 343 38 41 LYS CA C 56.371 0.012 1 344 38 41 LYS CB C 36.257 0.018 1 345 38 41 LYS CG C 25.599 0.042 1 346 38 41 LYS CD C 29.27 0.006 1 347 38 41 LYS N N 114.215 0.007 1 348 39 42 HIS H H 8.496 0.002 1 349 39 42 HIS HA H 4.905 0.003 1 350 39 42 HIS HB2 H 3.151 0.003 1 351 39 42 HIS HB3 H 2.504 0.004 1 352 39 42 HIS HD2 H 6.727 0.001 1 353 39 42 HIS HE1 H 7.267 0.001 1 354 39 42 HIS CA C 52.909 0.029 1 355 39 42 HIS CB C 27.827 0.030 1 356 39 42 HIS CD2 C 124.262 0.000 1 357 39 42 HIS CE1 C 138.174 0.000 1 358 39 42 HIS N N 122.071 0.013 1 359 39 42 HIS ND1 N 171.518 0.038 1 360 39 42 HIS NE2 N 215.996 0.011 1 361 40 43 VAL H H 7.86 0.003 1 362 40 43 VAL HA H 3.906 0.003 1 363 40 43 VAL HB H 1.863 0.002 1 364 40 43 VAL HG1 H 0.779 0.008 1 365 40 43 VAL HG2 H 0.739 0.002 1 366 40 43 VAL CA C 61.295 0.010 1 367 40 43 VAL CB C 34.259 0.025 1 368 40 43 VAL CG1 C 21.137 0.027 1 369 40 43 VAL CG2 C 20.663 0.017 1 370 40 43 VAL N N 123.322 0.012 1 371 41 44 HIS HA H 5.017 0.004 1 372 41 44 HIS HB2 H 3.047 0.006 1 373 41 44 HIS HB3 H 2.896 0.002 1 374 41 44 HIS HD2 H 6.768 0.001 1 375 41 44 HIS HE1 H 7.52 0.000 1 376 41 44 HIS CA C 53.165 0.043 1 377 41 44 HIS CB C 30.178 0.045 1 378 41 44 HIS CD2 C 125.045 0.000 1 379 41 44 HIS CE1 C 138.637 0.000 1 380 41 44 HIS ND1 N 173.229 0.018 1 381 41 44 HIS NE2 N 212.139 0.050 1 382 43 46 GLU H H 8.635 0.000 1 383 43 46 GLU HA H 4.291 0.004 1 384 43 46 GLU HB2 H 2.078 0.000 1 385 43 46 GLU HB3 H 1.946 0.003 1 386 43 46 GLU HG2 H 2.276 0.002 2 387 43 46 GLU HG3 H 2.276 0.002 2 388 43 46 GLU CA C 57.086 0.070 1 389 43 46 GLU CB C 30.165 0.002 1 390 43 46 GLU CG C 36.327 0.015 1 391 43 46 GLU N N 122.521 0.000 1 392 44 47 SER H H 8.17 0.000 1 393 44 47 SER HA H 4.434 0.002 1 394 44 47 SER CA C 58.392 0.014 1 395 44 47 SER N N 115.264 0.000 1 396 45 48 GLU H H 8.291 0.002 1 397 45 48 GLU HA H 4.323 0.000 1 398 45 48 GLU HB2 H 2.06 0.000 1 399 45 48 GLU HB3 H 1.931 0.000 1 400 45 48 GLU HG2 H 2.253 0.001 2 401 45 48 GLU HG3 H 2.253 0.001 2 402 45 48 GLU CA C 56.612 0.018 1 403 45 48 GLU CB C 30.346 0.000 1 404 45 48 GLU CG C 36.384 0.000 1 405 45 48 GLU N N 122.887 0.023 1 406 46 49 GLN H H 7.797 0.000 1 407 46 49 GLN HE21 H 7.422 0.002 1 408 46 49 GLN HE22 H 6.738 0.000 1 409 46 49 GLN N N 125.208 0.000 1 410 46 49 GLN NE2 N 111.966 0.011 1 stop_ save_