data_34330 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of TRIM28 RING domain ; _BMRB_accession_number 34330 _BMRB_flat_file_name bmr34330.str _Entry_type original _Submission_date 2018-11-23 _Accession_date 2018-11-23 _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 Stevens R. V. . 2 Esposito D. . . 3 Rittinger K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "13C chemical shifts" 369 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-24 original BMRB . stop_ _Original_release_date 2018-11-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of TRIM28 RING domain ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stevens R. V. . 2 Esposito D. . . 3 Rittinger K. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Transcription intermediary factor 1-beta (E.C.2.3.2.27)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_ZN 'entity_2, 2' $entity_ZN stop_ _System_molecular_weight . _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 9674.865 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GPGGAEALELLEHCGVCRER LRPEREPRLLPCLHSACSAC LGPAAPAAANSSGDGGAAGD GTVVDCPVCKQQCFSKDIVE NYFMRDSGSKAATD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 52 GLY 2 53 PRO 3 54 GLY 4 55 GLY 5 56 ALA 6 57 GLU 7 58 ALA 8 59 LEU 9 60 GLU 10 61 LEU 11 62 LEU 12 63 GLU 13 64 HIS 14 65 CYS 15 66 GLY 16 67 VAL 17 68 CYS 18 69 ARG 19 70 GLU 20 71 ARG 21 72 LEU 22 73 ARG 23 74 PRO 24 75 GLU 25 76 ARG 26 77 GLU 27 78 PRO 28 79 ARG 29 80 LEU 30 81 LEU 31 82 PRO 32 83 CYS 33 84 LEU 34 85 HIS 35 86 SER 36 87 ALA 37 88 CYS 38 89 SER 39 90 ALA 40 91 CYS 41 92 LEU 42 93 GLY 43 94 PRO 44 95 ALA 45 96 ALA 46 97 PRO 47 98 ALA 48 99 ALA 49 100 ALA 50 101 ASN 51 102 SER 52 103 SER 53 104 GLY 54 105 ASP 55 106 GLY 56 107 GLY 57 108 ALA 58 109 ALA 59 110 GLY 60 111 ASP 61 112 GLY 62 113 THR 63 114 VAL 64 115 VAL 65 116 ASP 66 117 CYS 67 118 PRO 68 119 VAL 69 120 CYS 70 121 LYS 71 122 GLN 72 123 GLN 73 124 CYS 74 125 PHE 75 126 SER 76 127 LYS 77 128 ASP 78 129 ILE 79 130 VAL 80 131 GLU 81 132 ASN 82 133 TYR 83 134 PHE 84 135 MET 85 136 ARG 86 137 ASP 87 138 SER 88 139 GLY 89 140 SER 90 141 LYS 91 142 ALA 92 143 ALA 93 144 THR 94 145 ASP 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 "entity_ZN (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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'TRIM28, KAP1, RNF96, TIF1B' 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details '1 mM [U-15N] TRIM28 RING, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM [U-15N] MES 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] TRIM28 RING, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' MES 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model A _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.2 . 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' 100 . mM pH 6.2 . pH pressure 1 . atm temperature 298 . 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HN(CA)CO' '3D 1H-13C NOESY aromatic' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 53 2 PRO HA H 4.485 0.002 1 2 53 2 PRO HB2 H 2.311 0.002 2 3 53 2 PRO HB3 H 1.955 0.019 2 4 53 2 PRO HG2 H 2.151 0.003 2 5 53 2 PRO HG3 H 1.857 0.002 2 6 53 2 PRO HD2 H 3.576 0.007 2 7 53 2 PRO HD3 H 3.598 0.009 2 8 53 2 PRO C C 177.453 0.000 1 9 53 2 PRO CA C 63.430 0.056 1 10 53 2 PRO CB C 32.262 0.000 1 11 53 2 PRO CG C 27.789 0.054 1 12 53 2 PRO CD C 49.706 0.000 1 13 54 3 GLY H H 8.675 0.002 1 14 54 3 GLY HA2 H 3.991 0.003 1 15 54 3 GLY HA3 H 3.991 0.003 1 16 54 3 GLY C C 174.622 0.002 1 17 54 3 GLY CA C 45.289 0.074 1 18 54 3 GLY N N 110.177 0.025 1 19 55 4 GLY H H 8.307 0.002 1 20 55 4 GLY HA2 H 3.966 0.011 1 21 55 4 GLY HA3 H 3.966 0.011 1 22 55 4 GLY C C 174.327 0.005 1 23 55 4 GLY CA C 45.334 0.000 1 24 55 4 GLY N N 108.911 0.031 1 25 56 5 ALA H H 8.321 0.007 1 26 56 5 ALA HA H 4.768 0.004 1 27 56 5 ALA HB H 1.386 0.008 1 28 56 5 ALA C C 178.321 0.001 1 29 56 5 ALA CA C 53.090 0.014 1 30 56 5 ALA CB C 19.084 0.025 1 31 56 5 ALA N N 124.164 0.067 1 32 57 6 GLU H H 8.541 0.003 1 33 57 6 GLU HA H 4.202 0.004 1 34 57 6 GLU HB2 H 1.969 0.006 2 35 57 6 GLU HB3 H 2.039 0.004 2 36 57 6 GLU HG2 H 2.288 0.012 1 37 57 6 GLU HG3 H 2.288 0.012 1 38 57 6 GLU C C 176.750 0.002 1 39 57 6 GLU CA C 57.338 0.010 1 40 57 6 GLU CB C 29.789 0.054 1 41 57 6 GLU CG C 36.084 0.000 1 42 57 6 GLU N N 119.864 0.023 1 43 58 7 ALA H H 8.134 0.003 1 44 58 7 ALA HA H 4.273 0.009 1 45 58 7 ALA HB H 1.388 0.004 1 46 58 7 ALA C C 178.186 0.003 1 47 58 7 ALA CA C 52.890 0.114 1 48 58 7 ALA CB C 18.821 0.039 1 49 58 7 ALA N N 123.937 0.054 1 50 59 8 LEU H H 8.022 0.004 1 51 59 8 LEU HA H 4.219 0.014 1 52 59 8 LEU HB2 H 1.668 0.008 2 53 59 8 LEU HB3 H 1.556 0.010 2 54 59 8 LEU HG H 0.890 0.004 1 55 59 8 LEU HD1 H 0.841 0.000 2 56 59 8 LEU HD2 H 0.830 0.000 2 57 59 8 LEU C C 177.899 0.001 1 58 59 8 LEU CA C 55.909 0.044 1 59 59 8 LEU CB C 42.189 0.030 1 60 59 8 LEU CG C 25.267 0.041 1 61 59 8 LEU CD1 C 23.348 0.083 2 62 59 8 LEU CD2 C 25.328 0.000 2 63 59 8 LEU N N 120.480 0.036 1 64 60 9 GLU H H 8.264 0.003 1 65 60 9 GLU HA H 4.218 0.011 1 66 60 9 GLU HB2 H 2.035 0.013 2 67 60 9 GLU HB3 H 1.979 0.011 2 68 60 9 GLU HG2 H 2.280 0.008 2 69 60 9 GLU HG3 H 2.235 0.014 2 70 60 9 GLU C C 177.095 0.003 1 71 60 9 GLU CA C 57.341 0.041 1 72 60 9 GLU CB C 29.863 0.067 1 73 60 9 GLU CG C 36.362 0.026 1 74 60 9 GLU N N 120.560 0.046 1 75 61 10 LEU H H 8.067 0.005 1 76 61 10 LEU HA H 4.352 0.004 1 77 61 10 LEU HB2 H 1.637 0.009 2 78 61 10 LEU HB3 H 1.739 0.003 2 79 61 10 LEU HG H 0.887 0.003 1 80 61 10 LEU HD1 H 0.840 0.012 2 81 61 10 LEU HD2 H 0.830 0.000 2 82 61 10 LEU C C 177.469 0.002 1 83 61 10 LEU CA C 55.628 0.073 1 84 61 10 LEU CB C 42.235 0.051 1 85 61 10 LEU CG C 25.054 0.000 1 86 61 10 LEU CD1 C 23.213 0.033 2 87 61 10 LEU CD2 C 23.768 0.000 2 88 61 10 LEU N N 121.643 0.048 1 89 62 11 LEU H H 8.018 0.004 1 90 62 11 LEU HA H 4.383 0.009 1 91 62 11 LEU HB2 H 1.747 0.001 2 92 62 11 LEU HB3 H 1.550 0.006 2 93 62 11 LEU HG H 1.568 0.000 1 94 62 11 LEU HD1 H 0.882 0.009 2 95 62 11 LEU HD2 H 0.849 0.007 2 96 62 11 LEU C C 177.414 0.007 1 97 62 11 LEU CA C 55.504 0.046 1 98 62 11 LEU CB C 42.483 0.060 1 99 62 11 LEU CG C 28.474 0.000 1 100 62 11 LEU CD1 C 25.282 0.000 2 101 62 11 LEU CD2 C 23.380 0.035 2 102 62 11 LEU N N 120.835 0.038 1 103 63 12 GLU H H 8.253 0.005 1 104 63 12 GLU HA H 4.373 0.013 1 105 63 12 GLU HB2 H 1.904 0.003 2 106 63 12 GLU HB3 H 2.049 0.002 2 107 63 12 GLU HG2 H 2.301 0.013 2 108 63 12 GLU HG3 H 2.213 0.006 2 109 63 12 GLU C C 175.256 0.004 1 110 63 12 GLU CA C 56.278 0.045 1 111 63 12 GLU CB C 30.996 0.013 1 112 63 12 GLU CG C 36.476 0.061 1 113 63 12 GLU N N 118.455 0.061 1 114 64 13 HIS H H 8.008 0.007 1 115 64 13 HIS HA H 4.993 0.002 1 116 64 13 HIS HB2 H 2.828 0.005 2 117 64 13 HIS HB3 H 2.641 0.005 2 118 64 13 HIS HD2 H 7.147 0.003 1 119 64 13 HIS HE1 H 8.071 0.004 1 120 64 13 HIS C C 173.257 0.005 1 121 64 13 HIS CA C 55.002 0.123 1 122 64 13 HIS CB C 31.995 0.072 1 123 64 13 HIS CD2 C 119.953 0.000 1 124 64 13 HIS CE1 C 138.364 0.000 1 125 64 13 HIS N N 117.075 0.030 1 126 65 14 CYS H H 8.828 0.004 1 127 65 14 CYS HA H 4.116 0.005 1 128 65 14 CYS HB2 H 3.246 0.008 2 129 65 14 CYS HB3 H 3.137 0.005 2 130 65 14 CYS C C 178.563 0.000 1 131 65 14 CYS CA C 59.749 0.107 1 132 65 14 CYS CB C 31.639 0.137 1 133 65 14 CYS N N 123.591 0.019 1 134 66 15 GLY H H 9.243 0.004 1 135 66 15 GLY HA2 H 4.056 0.010 2 136 66 15 GLY HA3 H 3.732 0.006 2 137 66 15 GLY C C 172.621 0.000 1 138 66 15 GLY CA C 47.028 0.055 1 139 66 15 GLY N N 116.917 0.033 1 140 67 16 VAL H H 9.684 0.004 1 141 67 16 VAL HA H 4.045 0.005 1 142 67 16 VAL HB H 2.307 0.006 1 143 67 16 VAL HG1 H 1.010 0.009 2 144 67 16 VAL HG2 H 0.902 0.005 2 145 67 16 VAL C C 176.847 0.000 1 146 67 16 VAL CA C 64.888 0.054 1 147 67 16 VAL CB C 33.205 0.060 1 148 67 16 VAL CG1 C 20.674 0.037 2 149 67 16 VAL CG2 C 21.538 0.084 2 150 67 16 VAL N N 123.182 0.023 1 151 68 17 CYS H H 8.839 0.004 1 152 68 17 CYS HA H 4.795 0.011 1 153 68 17 CYS HB2 H 3.279 0.008 2 154 68 17 CYS HB3 H 2.943 0.004 2 155 68 17 CYS C C 176.425 0.001 1 156 68 17 CYS CA C 59.792 0.093 1 157 68 17 CYS CB C 32.252 0.100 1 158 68 17 CYS N N 120.053 0.022 1 159 69 18 ARG H H 7.506 0.004 1 160 69 18 ARG HA H 4.232 0.006 1 161 69 18 ARG HB2 H 2.214 0.003 2 162 69 18 ARG HB3 H 2.052 0.004 2 163 69 18 ARG HG2 H 1.490 0.010 2 164 69 18 ARG HG3 H 1.514 0.005 2 165 69 18 ARG HD2 H 3.147 0.007 2 166 69 18 ARG HD3 H 3.101 0.007 2 167 69 18 ARG C C 175.560 0.001 1 168 69 18 ARG CA C 58.463 0.072 1 169 69 18 ARG CB C 26.957 0.047 1 170 69 18 ARG CG C 27.456 0.048 1 171 69 18 ARG CD C 43.318 0.041 1 172 69 18 ARG N N 114.757 0.027 1 173 70 19 GLU H H 8.635 0.006 1 174 70 19 GLU HA H 4.347 0.003 1 175 70 19 GLU HB2 H 1.943 0.002 1 176 70 19 GLU HB3 H 1.943 0.002 1 177 70 19 GLU HG2 H 2.374 0.004 2 178 70 19 GLU HG3 H 2.392 0.014 2 179 70 19 GLU C C 177.096 0.000 1 180 70 19 GLU CA C 57.010 0.092 1 181 70 19 GLU CB C 30.285 0.038 1 182 70 19 GLU CG C 37.026 0.033 1 183 70 19 GLU N N 122.362 0.029 1 184 71 20 ARG H H 8.820 0.004 1 185 71 20 ARG HA H 3.823 0.007 1 186 71 20 ARG HB2 H 1.655 0.003 2 187 71 20 ARG HB3 H 1.655 0.003 2 188 71 20 ARG HG2 H 1.427 0.003 2 189 71 20 ARG HG3 H 1.504 0.007 2 190 71 20 ARG HD2 H 3.091 0.006 1 191 71 20 ARG HD3 H 3.091 0.006 1 192 71 20 ARG C C 177.164 0.000 1 193 71 20 ARG CA C 56.840 0.068 1 194 71 20 ARG CB C 30.131 0.027 1 195 71 20 ARG CG C 27.515 0.085 1 196 71 20 ARG CD C 43.135 0.072 1 197 71 20 ARG N N 121.645 0.031 1 198 72 21 LEU H H 8.238 0.005 1 199 72 21 LEU HA H 4.162 0.007 1 200 72 21 LEU HB2 H 1.544 0.010 2 201 72 21 LEU HB3 H 1.023 0.006 2 202 72 21 LEU HG H 1.544 0.014 1 203 72 21 LEU HD1 H 0.652 0.013 2 204 72 21 LEU HD2 H 0.661 0.014 2 205 72 21 LEU C C 175.544 0.000 1 206 72 21 LEU CA C 55.066 0.058 1 207 72 21 LEU CB C 40.578 0.027 1 208 72 21 LEU CG C 28.410 0.032 1 209 72 21 LEU CD1 C 26.249 0.123 2 210 72 21 LEU CD2 C 23.348 0.048 2 211 72 21 LEU N N 126.102 0.027 1 212 73 22 ARG H H 7.318 0.004 1 213 73 22 ARG HA H 4.636 0.004 1 214 73 22 ARG HB2 H 2.055 0.004 1 215 73 22 ARG HB3 H 2.054 0.004 1 216 73 22 ARG HG2 H 1.623 0.008 2 217 73 22 ARG HG3 H 1.613 0.013 2 218 73 22 ARG HD2 H 3.215 0.007 2 219 73 22 ARG HD3 H 3.197 0.010 2 220 73 22 ARG C C 174.632 0.000 1 221 73 22 ARG CA C 53.679 0.070 1 222 73 22 ARG CB C 30.760 0.043 1 223 73 22 ARG CG C 30.637 0.058 1 224 73 22 ARG CD C 43.418 0.012 1 225 73 22 ARG N N 120.436 0.018 1 226 74 23 PRO HA H 4.087 0.003 1 227 74 23 PRO HB2 H 1.912 0.001 2 228 74 23 PRO HB3 H 2.304 0.005 2 229 74 23 PRO HG2 H 1.868 0.008 2 230 74 23 PRO HG3 H 2.147 0.004 2 231 74 23 PRO HD2 H 3.657 0.014 2 232 74 23 PRO HD3 H 3.764 0.003 2 233 74 23 PRO C C 179.672 0.000 1 234 74 23 PRO CA C 66.372 0.080 1 235 74 23 PRO CB C 31.907 0.000 1 236 74 23 PRO CG C 28.365 0.005 1 237 74 23 PRO CD C 50.434 0.021 1 238 75 24 GLU H H 9.904 0.003 1 239 75 24 GLU HA H 4.234 0.002 1 240 75 24 GLU HB2 H 2.041 0.010 2 241 75 24 GLU HB3 H 2.079 0.015 2 242 75 24 GLU HG2 H 2.292 0.007 2 243 75 24 GLU HG3 H 2.340 0.010 2 244 75 24 GLU C C 177.651 0.000 1 245 75 24 GLU CA C 59.164 0.068 1 246 75 24 GLU CB C 28.319 0.055 1 247 75 24 GLU CG C 36.700 0.000 1 248 75 24 GLU N N 117.617 0.022 1 249 76 25 ARG H H 7.870 0.003 1 250 76 25 ARG HA H 4.362 0.004 1 251 76 25 ARG HB2 H 2.471 0.004 2 252 76 25 ARG HB3 H 1.861 0.011 2 253 76 25 ARG HG2 H 1.612 0.005 2 254 76 25 ARG HG3 H 1.859 0.015 2 255 76 25 ARG HD2 H 3.275 0.003 1 256 76 25 ARG HD3 H 3.275 0.003 1 257 76 25 ARG C C 175.734 0.001 1 258 76 25 ARG CA C 54.993 0.071 1 259 76 25 ARG CB C 29.509 0.080 1 260 76 25 ARG CG C 27.042 0.062 1 261 76 25 ARG CD C 41.558 0.025 1 262 76 25 ARG N N 116.895 0.028 1 263 77 26 GLU H H 8.396 0.004 1 264 77 26 GLU HA H 4.017 0.006 1 265 77 26 GLU HB2 H 2.223 0.004 2 266 77 26 GLU HB3 H 2.014 0.009 2 267 77 26 GLU HG2 H 2.225 0.004 1 268 77 26 GLU HG3 H 2.225 0.004 1 269 77 26 GLU C C 172.256 0.000 1 270 77 26 GLU CA C 56.401 0.057 1 271 77 26 GLU CB C 28.311 0.071 1 272 77 26 GLU CG C 36.408 0.069 1 273 77 26 GLU N N 116.848 0.036 1 274 78 27 PRO HA H 4.433 0.008 1 275 78 27 PRO HB2 H 1.946 0.000 2 276 78 27 PRO HB3 H 2.300 0.000 2 277 78 27 PRO HG2 H 2.016 0.005 2 278 78 27 PRO HG3 H 1.919 0.000 2 279 78 27 PRO HD2 H 3.803 0.000 2 280 78 27 PRO HD3 H 3.561 0.004 2 281 78 27 PRO C C 176.738 0.000 1 282 78 27 PRO CA C 63.009 0.070 1 283 78 27 PRO CB C 32.896 0.035 1 284 78 27 PRO CG C 27.176 0.040 1 285 78 27 PRO CD C 50.488 0.080 1 286 79 28 ARG H H 8.907 0.004 1 287 79 28 ARG HA H 4.876 0.005 1 288 79 28 ARG HB2 H 1.605 0.004 2 289 79 28 ARG HB3 H 1.757 0.007 2 290 79 28 ARG HG2 H 1.865 0.000 2 291 79 28 ARG HG3 H 1.737 0.000 2 292 79 28 ARG HD2 H 3.141 0.003 2 293 79 28 ARG HD3 H 3.141 0.003 2 294 79 28 ARG C C 174.066 0.005 1 295 79 28 ARG CA C 53.753 0.063 1 296 79 28 ARG CB C 32.767 0.049 1 297 79 28 ARG CG C 26.998 0.004 1 298 79 28 ARG CD C 42.673 0.000 1 299 79 28 ARG N N 122.197 0.025 1 300 80 29 LEU H H 8.772 0.004 1 301 80 29 LEU HA H 4.818 0.006 1 302 80 29 LEU HB2 H 1.681 0.005 2 303 80 29 LEU HB3 H 0.958 0.008 2 304 80 29 LEU HG H 1.381 0.000 1 305 80 29 LEU HD1 H 0.671 0.005 2 306 80 29 LEU HD2 H 0.623 0.019 2 307 80 29 LEU C C 175.895 0.011 1 308 80 29 LEU CA C 53.954 0.082 1 309 80 29 LEU CB C 44.165 0.045 1 310 80 29 LEU CG C 26.715 0.000 1 311 80 29 LEU CD1 C 23.898 0.032 2 312 80 29 LEU CD2 C 25.912 0.037 2 313 80 29 LEU N N 123.995 0.028 1 314 81 30 LEU H H 8.816 0.004 1 315 81 30 LEU HA H 4.646 0.009 1 316 81 30 LEU HB2 H 2.138 0.009 2 317 81 30 LEU HB3 H 2.125 0.012 2 318 81 30 LEU HG H 1.773 0.004 1 319 81 30 LEU HD1 H 0.971 0.004 2 320 81 30 LEU HD2 H 0.966 0.005 2 321 81 30 LEU C C 177.403 0.000 1 322 81 30 LEU CA C 55.455 0.018 1 323 81 30 LEU CB C 42.188 0.043 1 324 81 30 LEU CG C 29.632 0.000 1 325 81 30 LEU CD1 C 24.694 0.000 2 326 81 30 LEU CD2 C 24.558 0.000 2 327 81 30 LEU N N 130.922 0.031 1 328 82 31 PRO HA H 4.383 0.006 1 329 82 31 PRO HB2 H 2.377 0.007 2 330 82 31 PRO HB3 H 2.069 0.011 2 331 82 31 PRO HG2 H 2.164 0.001 2 332 82 31 PRO HG3 H 2.129 0.021 2 333 82 31 PRO HD2 H 3.965 0.002 2 334 82 31 PRO HD3 H 3.556 0.004 2 335 82 31 PRO C C 176.314 0.000 1 336 82 31 PRO CA C 65.216 0.096 1 337 82 31 PRO CB C 31.405 0.063 1 338 82 31 PRO CG C 28.520 0.076 1 339 82 31 PRO CD C 50.849 0.080 1 340 83 32 CYS H H 7.462 0.006 1 341 83 32 CYS HA H 4.298 0.005 1 342 83 32 CYS HB2 H 2.944 0.003 2 343 83 32 CYS HB3 H 2.615 0.005 2 344 83 32 CYS C C 174.401 0.000 1 345 83 32 CYS CA C 57.456 0.040 1 346 83 32 CYS CB C 29.977 0.051 1 347 83 32 CYS N N 114.820 0.033 1 348 84 33 LEU H H 8.368 0.003 1 349 84 33 LEU HA H 3.774 0.006 1 350 84 33 LEU HB2 H 2.068 0.004 2 351 84 33 LEU HB3 H 1.514 0.002 2 352 84 33 LEU HG H 1.382 0.005 1 353 84 33 LEU HD1 H 0.847 0.011 2 354 84 33 LEU HD2 H 0.791 0.012 2 355 84 33 LEU C C 176.104 0.007 1 356 84 33 LEU CA C 56.865 0.037 1 357 84 33 LEU CB C 37.143 0.027 1 358 84 33 LEU CG C 26.990 0.075 1 359 84 33 LEU CD1 C 25.286 0.077 2 360 84 33 LEU CD2 C 22.588 0.044 2 361 84 33 LEU N N 114.599 0.027 1 362 85 34 HIS H H 7.384 0.007 1 363 85 34 HIS HA H 4.898 0.004 1 364 85 34 HIS HB2 H 3.415 0.006 2 365 85 34 HIS HB3 H 3.019 0.005 2 366 85 34 HIS HD2 H 7.314 0.002 1 367 85 34 HIS HE1 H 7.828 0.000 1 368 85 34 HIS C C 173.401 0.000 1 369 85 34 HIS CA C 57.828 0.059 1 370 85 34 HIS CB C 31.834 0.058 1 371 85 34 HIS CD2 C 118.686 0.000 1 372 85 34 HIS CE1 C 138.235 0.000 1 373 85 34 HIS N N 118.772 0.032 1 374 86 35 SER H H 8.688 0.004 1 375 86 35 SER HA H 5.800 0.005 1 376 86 35 SER HB2 H 3.643 0.006 2 377 86 35 SER HB3 H 3.589 0.011 2 378 86 35 SER C C 173.371 0.014 1 379 86 35 SER CA C 56.977 0.061 1 380 86 35 SER CB C 67.131 0.051 1 381 86 35 SER N N 115.193 0.034 1 382 87 36 ALA H H 8.621 0.008 1 383 87 36 ALA HA H 5.797 0.005 1 384 87 36 ALA HB H 1.255 0.009 1 385 87 36 ALA C C 175.978 0.008 1 386 87 36 ALA CA C 50.585 0.058 1 387 87 36 ALA CB C 22.904 0.038 1 388 87 36 ALA N N 122.246 0.045 1 389 88 37 CYS H H 8.796 0.007 1 390 88 37 CYS HA H 3.876 0.004 1 391 88 37 CYS HB2 H 3.297 0.007 2 392 88 37 CYS HB3 H 3.426 0.004 2 393 88 37 CYS C C 177.823 0.000 1 394 88 37 CYS CA C 59.231 0.032 1 395 88 37 CYS CB C 31.095 0.058 1 396 88 37 CYS N N 124.021 0.016 1 397 89 38 SER H H 8.029 0.003 1 398 89 38 SER HA H 4.009 0.005 1 399 89 38 SER HB2 H 4.174 0.002 1 400 89 38 SER HB3 H 4.174 0.002 1 401 89 38 SER C C 177.831 0.002 1 402 89 38 SER CA C 63.790 0.056 1 403 89 38 SER CB C 62.701 0.071 1 404 89 38 SER N N 119.343 0.024 1 405 90 39 ALA H H 9.078 0.004 1 406 90 39 ALA HA H 4.223 0.005 1 407 90 39 ALA HB H 1.463 0.010 1 408 90 39 ALA C C 179.252 0.000 1 409 90 39 ALA CA C 54.105 0.068 1 410 90 39 ALA CB C 18.629 0.071 1 411 90 39 ALA N N 120.451 0.031 1 412 91 40 CYS H H 7.489 0.005 1 413 91 40 CYS HA H 4.104 0.004 1 414 91 40 CYS HB2 H 2.868 0.005 2 415 91 40 CYS HB3 H 2.950 0.004 2 416 91 40 CYS C C 175.576 0.007 1 417 91 40 CYS CA C 62.241 0.101 1 418 91 40 CYS CB C 29.955 0.055 1 419 91 40 CYS N N 117.820 0.023 1 420 92 41 LEU H H 7.348 0.006 1 421 92 41 LEU HA H 4.188 0.003 1 422 92 41 LEU HB2 H 1.718 0.006 2 423 92 41 LEU HB3 H 1.672 0.005 2 424 92 41 LEU HG H 1.698 0.009 1 425 92 41 LEU HD1 H 0.798 0.005 2 426 92 41 LEU HD2 H 0.887 0.007 2 427 92 41 LEU C C 177.264 0.007 1 428 92 41 LEU CA C 55.569 0.041 1 429 92 41 LEU CB C 43.028 0.019 1 430 92 41 LEU CG C 27.020 0.000 1 431 92 41 LEU CD1 C 24.316 0.054 2 432 92 41 LEU CD2 C 25.435 0.059 2 433 92 41 LEU N N 118.867 0.018 1 434 93 42 GLY H H 7.825 0.003 1 435 93 42 GLY HA2 H 4.076 0.007 2 436 93 42 GLY HA3 H 4.069 0.010 2 437 93 42 GLY C C 171.489 0.000 1 438 93 42 GLY CA C 44.628 0.030 1 439 93 42 GLY N N 107.132 0.022 1 440 94 43 PRO HA H 4.412 0.000 1 441 94 43 PRO HB2 H 2.377 0.007 2 442 94 43 PRO HB3 H 2.308 0.000 2 443 94 43 PRO HG2 H 2.011 0.000 2 444 94 43 PRO HG3 H 1.941 0.005 2 445 94 43 PRO HD2 H 3.978 0.000 2 446 94 43 PRO HD3 H 3.556 0.000 2 447 94 43 PRO C C 176.309 0.000 1 448 94 43 PRO CA C 62.476 0.062 1 449 94 43 PRO CB C 34.780 0.007 1 450 94 43 PRO CG C 27.305 0.026 1 451 94 43 PRO CD C 50.584 0.005 1 452 95 44 ALA H H 8.604 0.003 1 453 95 44 ALA HA H 4.382 0.000 1 454 95 44 ALA HB H 1.370 0.002 1 455 95 44 ALA C C 177.514 0.000 1 456 95 44 ALA CA C 52.396 0.000 1 457 95 44 ALA CB C 19.259 0.000 1 458 95 44 ALA N N 124.927 0.054 1 459 96 45 ALA H H 8.310 0.002 1 460 96 45 ALA HA H 4.296 0.000 1 461 96 45 ALA HB H 1.384 0.001 1 462 96 45 ALA C C 177.651 0.000 1 463 96 45 ALA CB C 19.289 0.036 1 464 96 45 ALA N N 123.123 0.031 1 465 97 46 PRO HA H 4.428 0.000 1 466 97 46 PRO HB2 H 2.315 0.000 2 467 97 46 PRO HB3 H 2.167 0.000 2 468 97 46 PRO HG2 H 2.015 0.000 2 469 97 46 PRO HG3 H 1.921 0.000 2 470 97 46 PRO HD2 H 3.633 0.000 2 471 97 46 PRO HD3 H 3.976 0.000 2 472 97 46 PRO C C 175.932 0.000 1 473 97 46 PRO CA C 62.698 0.015 1 474 97 46 PRO CB C 34.196 0.005 1 475 97 46 PRO CG C 27.206 0.013 1 476 97 46 PRO CD C 50.723 0.004 1 477 98 47 ALA H H 8.531 0.003 1 478 98 47 ALA HA H 4.355 0.000 1 479 98 47 ALA HB H 1.385 0.000 1 480 98 47 ALA C C 177.626 0.000 1 481 98 47 ALA CA C 52.748 0.000 1 482 98 47 ALA CB C 19.285 0.000 1 483 98 47 ALA N N 125.665 0.033 1 484 99 48 ALA H H 8.314 0.001 1 485 99 48 ALA HA H 4.238 0.000 1 486 99 48 ALA HB H 1.387 0.000 1 487 99 48 ALA C C 177.663 0.000 1 488 99 48 ALA CB C 19.267 0.000 1 489 99 48 ALA N N 122.863 0.014 1 490 100 49 ALA H H 8.273 0.005 1 491 100 49 ALA HA H 4.275 0.000 1 492 100 49 ALA HB H 1.387 0.000 1 493 100 49 ALA C C 177.653 0.000 1 494 100 49 ALA CA C 52.786 0.012 1 495 100 49 ALA CB C 19.091 0.000 1 496 100 49 ALA N N 122.881 0.023 1 497 101 50 ASN H H 8.368 0.004 1 498 101 50 ASN HA H 4.744 0.019 1 499 101 50 ASN HB2 H 2.876 0.011 2 500 101 50 ASN HB3 H 2.828 0.010 2 501 101 50 ASN HD21 H 6.959 0.003 1 502 101 50 ASN HD22 H 7.415 0.002 1 503 101 50 ASN C C 175.493 0.005 1 504 101 50 ASN CA C 53.252 0.031 1 505 101 50 ASN CB C 38.894 0.038 1 506 101 50 ASN N N 117.199 0.025 1 507 101 50 ASN ND2 N 111.882 0.040 1 508 102 51 SER H H 8.301 0.003 1 509 102 51 SER HA H 4.472 0.017 1 510 102 51 SER HB2 H 3.949 0.002 2 511 102 51 SER HB3 H 3.879 0.003 2 512 102 51 SER C C 174.825 0.001 1 513 102 51 SER CA C 58.711 0.054 1 514 102 51 SER CB C 63.866 0.025 1 515 102 51 SER N N 116.080 0.030 1 516 103 52 SER H H 8.377 0.003 1 517 103 52 SER HA H 4.485 0.003 1 518 103 52 SER HB2 H 3.944 0.001 2 519 103 52 SER HB3 H 3.876 0.005 2 520 103 52 SER C C 175.106 0.006 1 521 103 52 SER CA C 58.641 0.000 1 522 103 52 SER CB C 63.933 0.006 1 523 103 52 SER N N 117.300 0.018 1 524 104 53 GLY H H 8.347 0.003 1 525 104 53 GLY HA2 H 3.998 0.001 1 526 104 53 GLY HA3 H 3.998 0.001 1 527 104 53 GLY C C 174.085 0.006 1 528 104 53 GLY CA C 45.524 0.009 1 529 104 53 GLY N N 110.674 0.027 1 530 105 54 ASP H H 8.235 0.003 1 531 105 54 ASP HA H 4.624 0.005 1 532 105 54 ASP HB2 H 2.684 0.002 1 533 105 54 ASP HB3 H 2.684 0.002 1 534 105 54 ASP C C 177.054 0.009 1 535 105 54 ASP CA C 54.319 0.043 1 536 105 54 ASP CB C 41.289 0.039 1 537 105 54 ASP N N 120.415 0.029 1 538 106 55 GLY H H 8.482 0.003 1 539 106 55 GLY HA2 H 3.964 0.007 1 540 106 55 GLY HA3 H 3.964 0.007 1 541 106 55 GLY C C 175.038 0.000 1 542 106 55 GLY CA C 45.709 0.005 1 543 106 55 GLY N N 109.751 0.019 1 544 107 56 GLY H H 8.304 0.004 1 545 107 56 GLY HA2 H 3.935 0.000 1 546 107 56 GLY HA3 H 3.935 0.000 1 547 107 56 GLY C C 174.120 0.004 1 548 107 56 GLY CA C 45.319 0.035 1 549 107 56 GLY N N 108.849 0.046 1 550 108 57 ALA H H 8.242 0.077 1 551 108 57 ALA HA H 4.325 0.002 1 552 108 57 ALA HB H 1.383 0.003 1 553 108 57 ALA C C 177.681 0.000 1 554 108 57 ALA CA C 52.507 0.034 1 555 108 57 ALA CB C 19.323 0.004 1 556 108 57 ALA N N 124.210 0.047 1 557 109 58 ALA H H 8.297 0.007 1 558 109 58 ALA HA H 4.293 0.002 1 559 109 58 ALA HB H 1.385 0.003 1 560 109 58 ALA C C 178.396 0.002 1 561 109 58 ALA CA C 52.663 0.017 1 562 109 58 ALA CB C 19.258 0.044 1 563 109 58 ALA N N 122.836 0.075 1 564 110 59 GLY H H 8.237 0.003 1 565 110 59 GLY HA2 H 3.932 0.008 1 566 110 59 GLY HA3 H 3.932 0.008 1 567 110 59 GLY C C 174.107 0.000 1 568 110 59 GLY CA C 45.434 0.000 1 569 110 59 GLY N N 107.882 0.025 1 570 111 60 ASP H H 8.211 0.004 1 571 111 60 ASP HA H 4.573 0.003 1 572 111 60 ASP HB2 H 2.606 0.012 2 573 111 60 ASP HB3 H 2.586 0.006 2 574 111 60 ASP C C 176.691 0.001 1 575 111 60 ASP CA C 54.558 0.021 1 576 111 60 ASP CB C 41.231 0.067 1 577 111 60 ASP N N 120.515 0.015 1 578 112 61 GLY H H 8.360 0.006 1 579 112 61 GLY HA2 H 4.025 0.003 1 580 112 61 GLY HA3 H 4.025 0.003 1 581 112 61 GLY C C 174.198 0.005 1 582 112 61 GLY CA C 45.373 0.012 1 583 112 61 GLY N N 108.438 0.023 1 584 113 62 THR H H 8.097 0.004 1 585 113 62 THR HA H 4.551 0.002 1 586 113 62 THR HB H 4.240 0.005 1 587 113 62 THR HG2 H 1.194 0.004 1 588 113 62 THR C C 174.574 0.005 1 589 113 62 THR CA C 62.242 0.101 1 590 113 62 THR CB C 70.754 0.031 1 591 113 62 THR CG2 C 21.979 0.056 1 592 113 62 THR N N 113.042 0.032 1 593 114 63 VAL H H 8.601 0.004 1 594 114 63 VAL HA H 4.877 0.008 1 595 114 63 VAL HB H 1.836 0.003 1 596 114 63 VAL HG1 H 0.774 0.005 2 597 114 63 VAL HG2 H 0.648 0.001 2 598 114 63 VAL C C 175.100 0.000 1 599 114 63 VAL CA C 60.941 0.008 1 600 114 63 VAL CB C 34.599 0.054 1 601 114 63 VAL CG1 C 20.173 0.036 2 602 114 63 VAL CG2 C 21.785 0.061 2 603 114 63 VAL N N 120.731 0.047 1 604 115 64 VAL H H 8.987 0.008 1 605 115 64 VAL HA H 4.251 0.003 1 606 115 64 VAL HB H 1.899 0.005 1 607 115 64 VAL HG1 H 0.784 0.000 2 608 115 64 VAL HG2 H 0.776 0.000 2 609 115 64 VAL C C 173.661 0.005 1 610 115 64 VAL CA C 60.792 0.035 1 611 115 64 VAL CB C 35.580 0.037 1 612 115 64 VAL CG1 C 21.091 0.000 2 613 115 64 VAL CG2 C 21.169 0.000 2 614 115 64 VAL N N 124.388 0.039 1 615 116 65 ASP H H 8.313 0.003 1 616 116 65 ASP HA H 4.778 0.008 1 617 116 65 ASP HB2 H 2.408 0.005 2 618 116 65 ASP HB3 H 2.144 0.005 2 619 116 65 ASP C C 175.211 0.000 1 620 116 65 ASP CA C 53.069 0.026 1 621 116 65 ASP CB C 41.608 0.034 1 622 116 65 ASP N N 124.348 0.035 1 623 117 66 CYS H H 8.313 0.004 1 624 117 66 CYS HA H 4.315 0.004 1 625 117 66 CYS HB2 H 2.939 0.007 2 626 117 66 CYS HB3 H 3.135 0.006 2 627 117 66 CYS C C 176.447 0.000 1 628 117 66 CYS CA C 56.594 0.050 1 629 117 66 CYS CB C 31.330 0.041 1 630 117 66 CYS N N 125.640 0.029 1 631 118 67 PRO HA H 4.417 0.002 1 632 118 67 PRO HB2 H 1.988 0.000 2 633 118 67 PRO HB3 H 1.891 0.000 2 634 118 67 PRO HG2 H 1.706 0.002 2 635 118 67 PRO HG3 H 2.020 0.000 2 636 118 67 PRO HD2 H 3.796 0.000 2 637 118 67 PRO HD3 H 3.634 0.000 2 638 118 67 PRO C C 176.713 0.000 1 639 118 67 PRO CA C 63.912 0.076 1 640 118 67 PRO CB C 32.331 0.012 1 641 118 67 PRO CG C 27.118 0.008 1 642 118 67 PRO CD C 50.167 0.017 1 643 119 68 VAL H H 9.294 0.007 1 644 119 68 VAL HA H 3.749 0.002 1 645 119 68 VAL HB H 1.294 0.015 1 646 119 68 VAL HG1 H 0.321 0.003 2 647 119 68 VAL HG2 H 0.765 0.003 2 648 119 68 VAL C C 177.027 0.000 1 649 119 68 VAL CA C 65.032 0.086 1 650 119 68 VAL CB C 32.791 0.063 1 651 119 68 VAL CG1 C 19.592 0.070 2 652 119 68 VAL CG2 C 21.371 0.050 2 653 119 68 VAL N N 122.852 0.027 1 654 120 69 CYS H H 7.440 0.003 1 655 120 69 CYS HA H 4.304 0.000 1 656 120 69 CYS HB2 H 2.951 0.000 2 657 120 69 CYS HB3 H 2.611 0.000 2 658 120 69 CYS C C 176.202 0.000 1 659 120 69 CYS CA C 58.436 0.000 1 660 120 69 CYS CB C 29.980 0.000 1 661 120 69 CYS N N 114.553 0.030 1 662 121 70 LYS H H 7.903 0.006 1 663 121 70 LYS HA H 4.099 0.004 1 664 121 70 LYS HB2 H 2.155 0.004 2 665 121 70 LYS HB3 H 2.011 0.004 2 666 121 70 LYS HG2 H 1.353 0.013 2 667 121 70 LYS HG3 H 1.255 0.003 2 668 121 70 LYS HD2 H 1.628 0.002 2 669 121 70 LYS HD3 H 1.578 0.001 2 670 121 70 LYS HE2 H 2.913 0.005 2 671 121 70 LYS HE3 H 2.815 0.002 2 672 121 70 LYS C C 175.459 0.000 1 673 121 70 LYS CA C 58.104 0.076 1 674 121 70 LYS CB C 29.314 0.059 1 675 121 70 LYS CG C 25.199 0.033 1 676 121 70 LYS CD C 29.056 0.071 1 677 121 70 LYS CE C 42.331 0.017 1 678 121 70 LYS N N 117.474 0.025 1 679 122 71 GLN H H 8.389 0.003 1 680 122 71 GLN HA H 4.758 0.004 1 681 122 71 GLN HB2 H 1.940 0.000 1 682 122 71 GLN HB3 H 1.940 0.000 1 683 122 71 GLN HG2 H 2.136 0.000 1 684 122 71 GLN HG3 H 2.136 0.000 1 685 122 71 GLN HE21 H 7.624 0.010 1 686 122 71 GLN HE22 H 6.959 0.002 1 687 122 71 GLN CA C 53.816 0.000 1 688 122 71 GLN CB C 28.012 0.000 1 689 122 71 GLN CG C 34.817 0.000 1 690 122 71 GLN N N 124.561 0.018 1 691 122 71 GLN NE2 N 112.978 0.046 1 692 123 72 GLN H H 8.348 0.013 1 693 123 72 GLN HA H 4.260 0.001 1 694 123 72 GLN HB2 H 2.132 0.011 1 695 123 72 GLN HB3 H 2.132 0.011 1 696 123 72 GLN HG2 H 2.308 0.001 2 697 123 72 GLN HG3 H 2.309 0.000 2 698 123 72 GLN HE21 H 8.150 0.005 1 699 123 72 GLN HE22 H 6.687 0.004 1 700 123 72 GLN C C 179.152 0.000 1 701 123 72 GLN CA C 54.052 0.020 1 702 123 72 GLN CB C 29.825 0.000 1 703 123 72 GLN CG C 34.933 0.000 1 704 123 72 GLN N N 124.156 0.184 1 705 123 72 GLN NE2 N 113.707 0.069 1 706 124 73 CYS H H 7.456 0.003 1 707 124 73 CYS HA H 4.110 0.000 1 708 124 73 CYS HB2 H 2.883 0.000 2 709 124 73 CYS HB3 H 2.963 0.000 2 710 124 73 CYS C C 175.291 0.000 1 711 124 73 CYS CA C 62.189 0.000 1 712 124 73 CYS CB C 30.002 0.000 1 713 124 73 CYS N N 117.612 0.014 1 714 125 74 PHE H H 7.307 0.019 1 715 125 74 PHE HA H 5.184 0.001 1 716 125 74 PHE HB2 H 3.448 0.001 2 717 125 74 PHE HB3 H 2.962 0.000 2 718 125 74 PHE HD1 H 7.288 0.000 1 719 125 74 PHE HD2 H 7.288 0.000 1 720 125 74 PHE HE1 H 7.351 0.009 1 721 125 74 PHE HE2 H 7.351 0.009 1 722 125 74 PHE HZ H 7.219 0.000 1 723 125 74 PHE C C 176.808 0.000 1 724 125 74 PHE CA C 55.248 0.000 1 725 125 74 PHE CB C 39.303 0.031 1 726 125 74 PHE CD1 C 129.888 0.000 1 727 125 74 PHE CD2 C 129.888 0.000 1 728 125 74 PHE CE1 C 130.408 0.000 1 729 125 74 PHE CE2 C 130.408 0.000 1 730 125 74 PHE CZ C 129.776 0.000 1 731 125 74 PHE N N 118.901 0.032 1 732 126 75 SER H H 9.069 0.000 1 733 126 75 SER HA H 5.185 0.000 1 734 126 75 SER HB2 H 3.913 0.000 2 735 126 75 SER HB3 H 3.834 0.000 2 736 126 75 SER C C 177.409 0.000 1 737 126 75 SER CA C 57.689 0.000 1 738 126 75 SER CB C 62.473 0.013 1 739 126 75 SER N N 120.255 0.000 1 740 127 76 LYS H H 8.250 0.004 1 741 127 76 LYS HA H 4.296 0.007 1 742 127 76 LYS HB2 H 1.927 0.003 2 743 127 76 LYS HB3 H 1.847 0.007 2 744 127 76 LYS HG2 H 1.369 0.004 1 745 127 76 LYS HG3 H 1.369 0.004 1 746 127 76 LYS HD2 H 1.618 0.005 2 747 127 76 LYS HD3 H 1.590 0.002 2 748 127 76 LYS HE2 H 2.875 0.001 2 749 127 76 LYS HE3 H 2.811 0.000 2 750 127 76 LYS C C 176.152 0.001 1 751 127 76 LYS CA C 57.761 0.062 1 752 127 76 LYS CB C 31.583 0.033 1 753 127 76 LYS CG C 23.943 0.062 1 754 127 76 LYS CD C 28.923 0.004 1 755 127 76 LYS CE C 42.244 0.018 1 756 127 76 LYS N N 118.342 0.045 1 757 128 77 ASP H H 7.978 0.004 1 758 128 77 ASP HA H 4.801 0.006 1 759 128 77 ASP HB2 H 2.951 0.002 2 760 128 77 ASP HB3 H 2.863 0.002 2 761 128 77 ASP C C 175.939 0.000 1 762 128 77 ASP CA C 54.882 0.030 1 763 128 77 ASP CB C 41.915 0.056 1 764 128 77 ASP N N 118.924 0.017 1 765 129 78 ILE H H 7.526 0.004 1 766 129 78 ILE HA H 3.994 0.003 1 767 129 78 ILE HB H 2.016 0.003 1 768 129 78 ILE HG12 H 0.887 0.000 1 769 129 78 ILE HG13 H 0.887 0.000 1 770 129 78 ILE HG2 H 0.827 0.004 1 771 129 78 ILE HD1 H 0.820 0.006 1 772 129 78 ILE C C 175.568 0.000 1 773 129 78 ILE CA C 62.881 0.078 1 774 129 78 ILE CB C 38.164 0.054 1 775 129 78 ILE CG1 C 25.457 0.000 1 776 129 78 ILE CG2 C 18.094 0.065 1 777 129 78 ILE CD1 C 13.778 0.061 1 778 129 78 ILE N N 122.295 0.019 1 779 130 79 VAL H H 8.280 0.003 1 780 130 79 VAL HA H 4.440 0.004 1 781 130 79 VAL HB H 2.169 0.005 1 782 130 79 VAL HG1 H 0.943 0.009 1 783 130 79 VAL HG2 H 0.943 0.009 1 784 130 79 VAL C C 175.551 0.002 1 785 130 79 VAL CA C 61.278 0.061 1 786 130 79 VAL CB C 34.252 0.059 1 787 130 79 VAL CG1 C 20.374 0.062 2 788 130 79 VAL CG2 C 20.441 0.000 2 789 130 79 VAL N N 125.223 0.046 1 790 131 80 GLU H H 8.666 0.004 1 791 131 80 GLU HA H 4.442 0.005 1 792 131 80 GLU HB2 H 1.934 0.008 2 793 131 80 GLU HB3 H 1.915 0.012 2 794 131 80 GLU HG2 H 2.125 0.003 2 795 131 80 GLU HG3 H 2.273 0.003 2 796 131 80 GLU C C 175.872 0.002 1 797 131 80 GLU CA C 56.335 0.011 1 798 131 80 GLU CB C 30.485 0.005 1 799 131 80 GLU CG C 36.085 0.002 1 800 131 80 GLU N N 124.025 0.019 1 801 132 81 ASN H H 8.232 0.005 1 802 132 81 ASN HA H 4.541 0.004 1 803 132 81 ASN HB2 H 2.703 0.010 2 804 132 81 ASN HB3 H 2.493 0.008 2 805 132 81 ASN HD21 H 7.723 0.003 1 806 132 81 ASN HD22 H 6.942 0.007 1 807 132 81 ASN C C 174.553 0.000 1 808 132 81 ASN CA C 53.191 0.060 1 809 132 81 ASN CB C 38.461 0.064 1 810 132 81 ASN N N 119.243 0.019 1 811 132 81 ASN ND2 N 113.252 0.080 1 812 133 82 TYR H H 7.932 0.009 1 813 133 82 TYR HA H 4.331 0.003 1 814 133 82 TYR HB2 H 2.849 0.011 2 815 133 82 TYR HB3 H 2.760 0.010 2 816 133 82 TYR HD1 H 6.788 0.005 1 817 133 82 TYR HD2 H 6.788 0.005 1 818 133 82 TYR HE1 H 6.663 0.001 1 819 133 82 TYR HE2 H 6.663 0.001 1 820 133 82 TYR C C 175.226 0.019 1 821 133 82 TYR CA C 58.314 0.044 1 822 133 82 TYR CB C 38.706 0.067 1 823 133 82 TYR CD1 C 133.013 0.034 1 824 133 82 TYR CD2 C 133.013 0.034 1 825 133 82 TYR CE1 C 118.381 0.000 1 826 133 82 TYR CE2 C 118.381 0.000 1 827 133 82 TYR N N 120.131 0.035 1 828 134 83 PHE H H 7.933 0.005 1 829 134 83 PHE HA H 4.423 0.003 1 830 134 83 PHE HB2 H 3.048 0.003 2 831 134 83 PHE HB3 H 2.943 0.007 2 832 134 83 PHE HD1 H 7.152 0.005 1 833 134 83 PHE HD2 H 7.152 0.005 1 834 134 83 PHE HE1 H 7.344 0.004 1 835 134 83 PHE HE2 H 7.344 0.004 1 836 134 83 PHE HZ H 7.180 0.000 1 837 134 83 PHE C C 175.325 0.018 1 838 134 83 PHE CA C 58.138 0.036 1 839 134 83 PHE CB C 39.222 0.037 1 840 134 83 PHE CD1 C 131.958 0.000 1 841 134 83 PHE CD2 C 131.958 0.000 1 842 134 83 PHE CE1 C 131.700 0.000 1 843 134 83 PHE CE2 C 131.700 0.000 1 844 134 83 PHE CZ C 133.470 0.000 1 845 134 83 PHE N N 120.051 0.076 1 846 135 84 MET H H 7.971 0.004 1 847 135 84 MET HA H 4.379 0.005 1 848 135 84 MET HB2 H 1.900 0.010 2 849 135 84 MET HB3 H 2.043 0.002 2 850 135 84 MET HG2 H 2.387 0.011 2 851 135 84 MET HG3 H 2.450 0.011 2 852 135 84 MET HE H 2.048 0.002 1 853 135 84 MET C C 175.814 0.004 1 854 135 84 MET CA C 55.374 0.020 1 855 135 84 MET CB C 32.647 0.063 1 856 135 84 MET CG C 32.072 0.050 1 857 135 84 MET CE C 17.044 0.020 1 858 135 84 MET N N 120.622 0.033 1 859 136 85 ARG H H 8.138 0.007 1 860 136 85 ARG HA H 4.265 0.003 1 861 136 85 ARG HB2 H 1.743 0.005 2 862 136 85 ARG HB3 H 1.819 0.003 2 863 136 85 ARG HG2 H 1.599 0.005 2 864 136 85 ARG HG3 H 1.715 0.001 2 865 136 85 ARG HD2 H 3.145 0.004 2 866 136 85 ARG HD3 H 3.097 0.000 2 867 136 85 ARG C C 175.977 0.002 1 868 136 85 ARG CA C 56.321 0.044 1 869 136 85 ARG CB C 30.946 0.031 1 870 136 85 ARG CG C 27.041 0.001 1 871 136 85 ARG CD C 43.438 0.001 1 872 136 85 ARG N N 121.921 0.021 1 873 137 86 ASP H H 8.414 0.006 1 874 137 86 ASP HA H 4.645 0.009 1 875 137 86 ASP HB2 H 2.728 0.002 2 876 137 86 ASP HB3 H 2.657 0.005 2 877 137 86 ASP C C 176.476 0.001 1 878 137 86 ASP CA C 54.282 0.026 1 879 137 86 ASP CB C 41.368 0.018 1 880 137 86 ASP N N 121.317 0.028 1 881 138 87 SER H H 8.360 0.004 1 882 138 87 SER HA H 4.389 0.006 1 883 138 87 SER HB2 H 3.862 0.003 2 884 138 87 SER HB3 H 3.945 0.012 2 885 138 87 SER C C 175.343 0.005 1 886 138 87 SER CA C 58.927 0.053 1 887 138 87 SER CB C 63.848 0.060 1 888 138 87 SER N N 117.034 0.039 1 889 139 88 GLY H H 8.516 0.004 1 890 139 88 GLY HA2 H 3.986 0.004 1 891 139 88 GLY HA3 H 3.986 0.004 1 892 139 88 GLY C C 174.347 0.002 1 893 139 88 GLY CA C 45.514 0.010 1 894 139 88 GLY N N 110.817 0.029 1 895 140 89 SER H H 8.137 0.003 1 896 140 89 SER HA H 4.438 0.009 1 897 140 89 SER HB2 H 3.861 0.002 1 898 140 89 SER HB3 H 3.861 0.002 1 899 140 89 SER C C 174.570 0.000 1 900 140 89 SER CA C 58.424 0.040 1 901 140 89 SER CB C 63.911 0.041 1 902 140 89 SER N N 115.705 0.021 1 903 141 90 LYS H H 8.323 0.003 1 904 141 90 LYS HA H 4.354 0.003 1 905 141 90 LYS HB2 H 1.756 0.010 2 906 141 90 LYS HB3 H 1.852 0.005 2 907 141 90 LYS HG2 H 1.437 0.001 1 908 141 90 LYS HG3 H 1.437 0.001 1 909 141 90 LYS HD2 H 1.667 0.000 1 910 141 90 LYS HD3 H 1.667 0.000 1 911 141 90 LYS HE2 H 2.990 0.000 1 912 141 90 LYS HE3 H 2.990 0.000 1 913 141 90 LYS C C 176.133 0.000 1 914 141 90 LYS CA C 56.136 0.036 1 915 141 90 LYS CB C 33.109 0.032 1 916 141 90 LYS CG C 24.619 0.000 1 917 141 90 LYS CD C 29.087 0.000 1 918 141 90 LYS CE C 42.213 0.000 1 919 141 90 LYS N N 123.444 0.023 1 920 142 91 ALA H H 8.318 0.007 1 921 142 91 ALA HA H 4.305 0.002 1 922 142 91 ALA HB H 1.384 0.002 1 923 142 91 ALA C C 177.464 0.000 1 924 142 91 ALA CA C 52.296 0.034 1 925 142 91 ALA CB C 19.403 0.001 1 926 142 91 ALA N N 125.634 0.026 1 927 143 92 ALA H H 8.352 0.003 1 928 143 92 ALA HA H 4.378 0.002 1 929 143 92 ALA HB H 1.433 0.004 1 930 143 92 ALA C C 177.885 0.004 1 931 143 92 ALA CA C 52.616 0.024 1 932 143 92 ALA CB C 19.466 0.092 1 933 143 92 ALA N N 123.784 0.019 1 934 144 93 THR H H 8.063 0.003 1 935 144 93 THR HA H 4.363 0.010 1 936 144 93 THR HB H 4.323 0.002 1 937 144 93 THR HG2 H 1.187 0.006 1 938 144 93 THR C C 173.653 0.000 1 939 144 93 THR CA C 61.308 0.024 1 940 144 93 THR CB C 70.011 0.018 1 941 144 93 THR CG2 C 21.524 0.000 1 942 144 93 THR N N 111.999 0.024 1 943 145 94 ASP H H 7.920 0.002 1 944 145 94 ASP HA H 4.414 0.004 1 945 145 94 ASP HB2 H 2.573 0.003 2 946 145 94 ASP HB3 H 2.686 0.000 2 947 145 94 ASP C C 180.805 0.000 1 948 145 94 ASP CA C 55.968 0.000 1 949 145 94 ASP CB C 42.241 0.011 1 950 145 94 ASP N N 127.770 0.023 1 stop_ save_