data_25837 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment, NMR constraints and PDB for chromodomain 3 (CD3) of cpSRP43 ; _BMRB_accession_number 25837 _BMRB_flat_file_name bmr25837.str _Entry_type original _Submission_date 2015-10-06 _Accession_date 2015-10-06 _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 Hennig Janosch . . 2 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 342 "13C chemical shifts" 242 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-07 original BMRB . stop_ _Original_release_date 2015-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for cpSRP43 chromodomain selectivity and dynamics in Alb3 insertase interaction ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26568381 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horn Annemarie . . 2 Hennig Janosch . . 3 Ahmed Yasar L. . 4 Stier Gunter . . 5 Wild Klemes . . 6 Sattler Michael . . 7 Sinning Irmgard . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8875 _Page_last 8875 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'chromodomain 3 (CD3) of cpSRP43' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CD3 $CD3 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_CD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CD3 _Molecular_mass 6580.293 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; GLEYAVAESVIGKRVGDDGK TIEYLVKWTDMSDATWEPQD NVDSTLVLLYQQQQPMNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 49 GLY 2 50 LEU 3 51 GLU 4 52 TYR 5 53 ALA 6 54 VAL 7 55 ALA 8 56 GLU 9 57 SER 10 58 VAL 11 59 ILE 12 60 GLY 13 61 LYS 14 62 ARG 15 63 VAL 16 64 GLY 17 65 ASP 18 66 ASP 19 67 GLY 20 68 LYS 21 69 THR 22 70 ILE 23 71 GLU 24 72 TYR 25 73 LEU 26 74 VAL 27 75 LYS 28 76 TRP 29 77 THR 30 78 ASP 31 79 MET 32 80 SER 33 81 ASP 34 82 ALA 35 83 THR 36 84 TRP 37 85 GLU 38 86 PRO 39 87 GLN 40 88 ASP 41 89 ASN 42 90 VAL 43 91 ASP 44 92 SER 45 93 THR 46 94 LEU 47 95 VAL 48 96 LEU 49 97 LEU 50 98 TYR 51 99 GLN 52 100 GLN 53 101 GLN 54 102 GLN 55 103 PRO 56 104 MET 57 105 ASN 58 106 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CD3 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $CD3 'recombinant technology' . Escherichia coli . pETtrx_1a 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 $CD3 0.26 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CD3 0.8 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Pauli _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details . save_ save_Bud _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CD3 _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 49 1 GLY H H 8.404 0.020 . 2 49 1 GLY HA2 H 3.897 0.020 . 3 49 1 GLY HA3 H 3.964 0.020 . 4 49 1 GLY C C 174.097 0.300 . 5 49 1 GLY CA C 45.339 0.300 . 6 49 1 GLY N N 110.202 0.300 . 7 50 2 LEU H H 8.002 0.020 . 8 50 2 LEU HA H 4.220 0.020 . 9 50 2 LEU HB2 H 1.480 0.020 . 10 50 2 LEU HB3 H 1.351 0.020 . 11 50 2 LEU HG H 1.486 0.020 . 12 50 2 LEU HD1 H 0.791 0.020 . 13 50 2 LEU HD2 H 0.720 0.020 . 14 50 2 LEU C C 177.393 0.300 . 15 50 2 LEU CA C 55.098 0.300 . 16 50 2 LEU CB C 42.293 0.300 . 17 50 2 LEU CG C 26.705 0.300 . 18 50 2 LEU CD1 C 24.686 0.300 . 19 50 2 LEU CD2 C 23.082 0.300 . 20 50 2 LEU N N 121.638 0.300 . 21 51 3 GLU H H 8.544 0.020 . 22 51 3 GLU HA H 4.104 0.020 . 23 51 3 GLU HB2 H 1.808 0.020 . 24 51 3 GLU HB3 H 1.808 0.020 . 25 51 3 GLU HG2 H 2.030 0.020 . 26 51 3 GLU HG3 H 2.030 0.020 . 27 51 3 GLU C C 175.840 0.300 . 28 51 3 GLU CA C 56.564 0.300 . 29 51 3 GLU CB C 29.821 0.300 . 30 51 3 GLU CG C 35.942 0.300 . 31 51 3 GLU N N 120.898 0.300 . 32 52 4 TYR H H 7.787 0.020 . 33 52 4 TYR HA H 4.452 0.020 . 34 52 4 TYR HB2 H 2.941 0.020 . 35 52 4 TYR HB3 H 2.829 0.020 . 36 52 4 TYR HD1 H 6.988 0.020 . 37 52 4 TYR HD2 H 6.988 0.020 . 38 52 4 TYR HE1 H 6.778 0.020 . 39 52 4 TYR HE2 H 6.778 0.020 . 40 52 4 TYR C C 174.723 0.300 . 41 52 4 TYR CA C 57.109 0.300 . 42 52 4 TYR CB C 38.430 0.300 . 43 52 4 TYR CD2 C 133.146 0.300 . 44 52 4 TYR CE2 C 118.158 0.300 . 45 52 4 TYR N N 118.796 0.300 . 46 53 5 ALA H H 7.848 0.020 . 47 53 5 ALA HA H 4.342 0.020 . 48 53 5 ALA HB H 1.128 0.020 . 49 53 5 ALA C C 176.467 0.300 . 50 53 5 ALA CA C 51.932 0.300 . 51 53 5 ALA CB C 20.153 0.300 . 52 53 5 ALA N N 125.078 0.300 . 53 54 6 VAL H H 8.622 0.020 . 54 54 6 VAL HA H 4.448 0.020 . 55 54 6 VAL HB H 2.094 0.020 . 56 54 6 VAL HG1 H 0.976 0.020 . 57 54 6 VAL HG2 H 0.976 0.020 . 58 54 6 VAL C C 175.867 0.300 . 59 54 6 VAL CA C 61.333 0.300 . 60 54 6 VAL CB C 33.990 0.300 . 61 54 6 VAL CG1 C 21.001 0.300 . 62 54 6 VAL N N 120.277 0.300 . 63 55 7 ALA H H 8.973 0.020 . 64 55 7 ALA HA H 3.805 0.020 . 65 55 7 ALA HB H 0.801 0.020 . 66 55 7 ALA C C 175.758 0.300 . 67 55 7 ALA CA C 52.831 0.300 . 68 55 7 ALA CB C 19.061 0.300 . 69 55 7 ALA N N 131.772 0.300 . 70 56 8 GLU H H 9.357 0.020 . 71 56 8 GLU HA H 4.243 0.020 . 72 56 8 GLU HB2 H 1.738 0.020 . 73 56 8 GLU HB3 H 1.738 0.020 . 74 56 8 GLU HG2 H 2.129 0.020 . 75 56 8 GLU HG3 H 2.129 0.020 . 76 56 8 GLU C C 176.058 0.300 . 77 56 8 GLU CA C 57.245 0.300 . 78 56 8 GLU CB C 32.059 0.300 . 79 56 8 GLU N N 123.274 0.300 . 80 57 9 SER H H 7.646 0.020 . 81 57 9 SER HA H 4.406 0.020 . 82 57 9 SER HB2 H 3.799 0.020 . 83 57 9 SER HB3 H 3.554 0.020 . 84 57 9 SER C C 171.400 0.300 . 85 57 9 SER CA C 57.463 0.300 . 86 57 9 SER CB C 64.855 0.300 . 87 57 9 SER N N 108.822 0.300 . 88 58 10 VAL H H 8.566 0.020 . 89 58 10 VAL HA H 4.441 0.020 . 90 58 10 VAL HB H 1.569 0.020 . 91 58 10 VAL HG1 H 0.460 0.020 . 92 58 10 VAL HG2 H 0.810 0.020 . 93 58 10 VAL C C 175.731 0.300 . 94 58 10 VAL CA C 61.133 0.300 . 95 58 10 VAL CB C 32.958 0.300 . 96 58 10 VAL CG1 C 22.825 0.300 . 97 58 10 VAL CG2 C 22.744 0.300 . 98 58 10 VAL N N 121.411 0.300 . 99 59 11 ILE H H 8.840 0.020 . 100 59 11 ILE HA H 4.642 0.020 . 101 59 11 ILE HB H 2.109 0.020 . 102 59 11 ILE HG12 H 0.660 0.020 . 103 59 11 ILE HG13 H 0.496 0.020 . 104 59 11 ILE HG2 H 0.700 0.020 . 105 59 11 ILE HD1 H 0.565 0.020 . 106 59 11 ILE C C 175.568 0.300 . 107 59 11 ILE CA C 60.514 0.300 . 108 59 11 ILE CB C 39.527 0.300 . 109 59 11 ILE CG1 C 25.796 0.300 . 110 59 11 ILE CG2 C 17.678 0.300 . 111 59 11 ILE CD1 C 13.620 0.300 . 112 59 11 ILE N N 116.198 0.300 . 113 60 12 GLY H H 6.985 0.020 . 114 60 12 GLY HA2 H 4.326 0.020 . 115 60 12 GLY HA3 H 3.744 0.020 . 116 60 12 GLY C C 170.392 0.300 . 117 60 12 GLY CA C 45.775 0.300 . 118 60 12 GLY N N 110.098 0.300 . 119 61 13 LYS H H 8.677 0.020 . 120 61 13 LYS HA H 5.398 0.020 . 121 61 13 LYS HB2 H 1.793 0.020 . 122 61 13 LYS HB3 H 1.793 0.020 . 123 61 13 LYS HG2 H 1.138 0.020 . 124 61 13 LYS HG3 H 1.053 0.020 . 125 61 13 LYS HD2 H 1.744 0.020 . 126 61 13 LYS HD3 H 1.744 0.020 . 127 61 13 LYS HE2 H 2.905 0.020 . 128 61 13 LYS HE3 H 2.905 0.020 . 129 61 13 LYS C C 173.879 0.300 . 130 61 13 LYS CA C 56.019 0.300 . 131 61 13 LYS CB C 36.969 0.300 . 132 61 13 LYS CG C 24.326 0.300 . 133 61 13 LYS CD C 30.204 0.300 . 134 61 13 LYS CE C 42.021 0.300 . 135 61 13 LYS N N 121.033 0.300 . 136 62 14 ARG H H 9.334 0.020 . 137 62 14 ARG HA H 4.677 0.020 . 138 62 14 ARG HB2 H 1.524 0.020 . 139 62 14 ARG HB3 H 1.257 0.020 . 140 62 14 ARG HG2 H 0.909 0.020 . 141 62 14 ARG HG3 H 0.909 0.020 . 142 62 14 ARG HD2 H 1.985 0.020 . 143 62 14 ARG HD3 H 0.575 0.020 . 144 62 14 ARG C C 172.626 0.300 . 145 62 14 ARG CA C 54.412 0.300 . 146 62 14 ARG CB C 32.405 0.300 . 147 62 14 ARG CG C 25.026 0.300 . 148 62 14 ARG CD C 42.240 0.300 . 149 62 14 ARG N N 124.198 0.300 . 150 62 14 ARG NE N 116.591 0.300 . 151 62 14 ARG NH1 N 6.450 0.020 . 152 63 15 VAL H H 8.093 0.020 . 153 63 15 VAL HA H 4.328 0.020 . 154 63 15 VAL HB H 1.756 0.020 . 155 63 15 VAL HG1 H 0.837 0.020 . 156 63 15 VAL HG2 H 0.837 0.020 . 157 63 15 VAL C C 176.576 0.300 . 158 63 15 VAL CA C 61.550 0.300 . 159 63 15 VAL CB C 32.198 0.300 . 160 63 15 VAL CG1 C 20.698 0.300 . 161 63 15 VAL N N 119.879 0.300 . 162 64 16 GLY H H 9.036 0.020 . 163 64 16 GLY HA2 H 3.926 0.020 . 164 64 16 GLY HA3 H 3.653 0.020 . 165 64 16 GLY C C 174.669 0.300 . 166 64 16 GLY CA C 44.277 0.300 . 167 64 16 GLY N N 113.318 0.300 . 168 65 17 ASP H H 8.676 0.020 . 169 65 17 ASP HA H 4.212 0.020 . 170 65 17 ASP HB2 H 2.606 0.020 . 171 65 17 ASP HB3 H 2.606 0.020 . 172 65 17 ASP C C 176.576 0.300 . 173 65 17 ASP CA C 56.508 0.300 . 174 65 17 ASP CB C 40.080 0.300 . 175 65 17 ASP N N 120.277 0.300 . 176 66 18 ASP H H 8.102 0.020 . 177 66 18 ASP HA H 4.361 0.020 . 178 66 18 ASP HB2 H 2.949 0.020 . 179 66 18 ASP HB3 H 2.949 0.020 . 180 66 18 ASP C C 177.502 0.300 . 181 66 18 ASP CA C 53.703 0.300 . 182 66 18 ASP CB C 39.665 0.300 . 183 66 18 ASP N N 116.944 0.300 . 184 67 19 GLY H H 8.268 0.020 . 185 67 19 GLY HA2 H 4.114 0.020 . 186 67 19 GLY HA3 H 3.600 0.020 . 187 67 19 GLY C C 177.938 0.300 . 188 67 19 GLY CA C 45.716 0.300 . 189 67 19 GLY N N 108.288 0.300 . 190 68 20 LYS H H 8.483 0.020 . 191 68 20 LYS HA H 4.427 0.020 . 192 68 20 LYS HB2 H 1.716 0.020 . 193 68 20 LYS HB3 H 1.591 0.020 . 194 68 20 LYS HG2 H 1.303 0.020 . 195 68 20 LYS HG3 H 1.206 0.020 . 196 68 20 LYS HD2 H 1.609 0.020 . 197 68 20 LYS HD3 H 1.609 0.020 . 198 68 20 LYS HE2 H 2.918 0.020 . 199 68 20 LYS HE3 H 2.918 0.020 . 200 68 20 LYS C C 175.786 0.300 . 201 68 20 LYS CA C 57.027 0.300 . 202 68 20 LYS CB C 35.793 0.300 . 203 68 20 LYS CG C 24.186 0.300 . 204 68 20 LYS CD C 28.875 0.300 . 205 68 20 LYS CE C 42.100 0.300 . 206 68 20 LYS N N 119.172 0.300 . 207 69 21 THR H H 9.858 0.020 . 208 69 21 THR HA H 4.035 0.020 . 209 69 21 THR HB H 4.150 0.020 . 210 69 21 THR HG2 H 1.251 0.020 . 211 69 21 THR C C 173.279 0.300 . 212 69 21 THR CA C 64.029 0.300 . 213 69 21 THR CB C 68.428 0.300 . 214 69 21 THR CG2 C 21.597 0.300 . 215 69 21 THR N N 122.302 0.300 . 216 70 22 ILE H H 8.371 0.020 . 217 70 22 ILE HA H 4.353 0.020 . 218 70 22 ILE HB H 1.712 0.020 . 219 70 22 ILE HG12 H 1.514 0.020 . 220 70 22 ILE HG13 H 1.211 0.020 . 221 70 22 ILE HG2 H 0.444 0.020 . 222 70 22 ILE HD1 H 0.761 0.020 . 223 70 22 ILE C C 174.805 0.300 . 224 70 22 ILE CA C 60.106 0.300 . 225 70 22 ILE CB C 37.453 0.300 . 226 70 22 ILE CG1 C 27.685 0.300 . 227 70 22 ILE CG2 C 17.748 0.300 . 228 70 22 ILE CD1 C 11.660 0.300 . 229 70 22 ILE N N 128.434 0.300 . 230 71 23 GLU H H 8.709 0.020 . 231 71 23 GLU HA H 5.036 0.020 . 232 71 23 GLU HB2 H 1.840 0.020 . 233 71 23 GLU HB3 H 1.626 0.020 . 234 71 23 GLU HG2 H 1.994 0.020 . 235 71 23 GLU HG3 H 1.823 0.020 . 236 71 23 GLU C C 174.315 0.300 . 237 71 23 GLU CA C 53.513 0.300 . 238 71 23 GLU CB C 34.341 0.300 . 239 71 23 GLU CG C 36.292 0.300 . 240 71 23 GLU N N 125.034 0.300 . 241 72 24 TYR H H 9.301 0.020 . 242 72 24 TYR HA H 5.219 0.020 . 243 72 24 TYR HB2 H 2.905 0.020 . 244 72 24 TYR HB3 H 2.329 0.020 . 245 72 24 TYR HD1 H 6.937 0.020 . 246 72 24 TYR HD2 H 6.937 0.020 . 247 72 24 TYR HE1 H 6.631 0.020 . 248 72 24 TYR HE2 H 6.631 0.020 . 249 72 24 TYR C C 173.198 0.300 . 250 72 24 TYR CA C 56.537 0.300 . 251 72 24 TYR CB C 41.809 0.300 . 252 72 24 TYR CD1 C 132.586 0.300 . 253 72 24 TYR CE1 C 117.535 0.300 . 254 72 24 TYR N N 117.954 0.300 . 255 73 25 LEU H H 7.464 0.020 . 256 73 25 LEU HA H 3.630 0.020 . 257 73 25 LEU HB2 H 0.641 0.020 . 258 73 25 LEU HB3 H -1.405 0.020 . 259 73 25 LEU HG H 0.409 0.020 . 260 73 25 LEU HD1 H 0.236 0.020 . 261 73 25 LEU HD2 H -0.778 0.020 . 262 73 25 LEU C C 173.960 0.300 . 263 73 25 LEU CA C 52.913 0.300 . 264 73 25 LEU CB C 38.946 0.300 . 265 73 25 LEU CG C 24.965 0.300 . 266 73 25 LEU CD1 C 24.920 0.300 . 267 73 25 LEU CD2 C 19.367 0.300 . 268 73 25 LEU N N 127.621 0.300 . 269 74 26 VAL H H 9.114 0.020 . 270 74 26 VAL HA H 3.975 0.020 . 271 74 26 VAL HB H 1.581 0.020 . 272 74 26 VAL HG1 H 0.545 0.020 . 273 74 26 VAL HG2 H -0.548 0.020 . 274 74 26 VAL C C 173.960 0.300 . 275 74 26 VAL CA C 62.013 0.300 . 276 74 26 VAL CB C 33.650 0.300 . 277 74 26 VAL CG1 C 22.367 0.300 . 278 74 26 VAL CG2 C 20.198 0.300 . 279 74 26 VAL N N 129.811 0.300 . 280 75 27 LYS H H 8.239 0.020 . 281 75 27 LYS HA H 4.314 0.020 . 282 75 27 LYS HB2 H 1.855 0.020 . 283 75 27 LYS HB3 H 1.311 0.020 . 284 75 27 LYS HG2 H 1.309 0.020 . 285 75 27 LYS HG3 H 1.226 0.020 . 286 75 27 LYS HD2 H 1.687 0.020 . 287 75 27 LYS HD3 H 1.504 0.020 . 288 75 27 LYS HE2 H 3.015 0.020 . 289 75 27 LYS HE3 H 2.940 0.020 . 290 75 27 LYS C C 175.105 0.300 . 291 75 27 LYS CA C 54.221 0.300 . 292 75 27 LYS CB C 33.511 0.300 . 293 75 27 LYS CG C 24.676 0.300 . 294 75 27 LYS CD C 28.875 0.300 . 295 75 27 LYS CE C 42.133 0.300 . 296 75 27 LYS N N 124.830 0.300 . 297 76 28 TRP H H 9.097 0.020 . 298 76 28 TRP HA H 4.855 0.020 . 299 76 28 TRP HB2 H 3.312 0.020 . 300 76 28 TRP HB3 H 2.999 0.020 . 301 76 28 TRP HD1 H 7.303 0.020 . 302 76 28 TRP HE1 H 10.847 0.020 . 303 76 28 TRP HE3 H 7.170 0.020 . 304 76 28 TRP HZ2 H 7.264 0.020 . 305 76 28 TRP HZ3 H 6.921 0.020 . 306 76 28 TRP HH2 H 7.105 0.020 . 307 76 28 TRP C C 177.148 0.300 . 308 76 28 TRP CA C 55.856 0.300 . 309 76 28 TRP CB C 31.437 0.300 . 310 76 28 TRP CD1 C 128.546 0.300 . 311 76 28 TRP CE3 C 119.780 0.300 . 312 76 28 TRP CZ2 C 114.033 0.300 . 313 76 28 TRP CZ3 C 121.480 0.300 . 314 76 28 TRP CH2 C 123.548 0.300 . 315 76 28 TRP N N 129.121 0.300 . 316 76 28 TRP NE1 N 132.601 0.300 . 317 77 29 THR H H 9.012 0.020 . 318 77 29 THR HA H 4.106 0.020 . 319 77 29 THR HB H 4.243 0.020 . 320 77 29 THR HG2 H 1.252 0.020 . 321 77 29 THR C C 174.996 0.300 . 322 77 29 THR CA C 64.410 0.300 . 323 77 29 THR CB C 69.516 0.300 . 324 77 29 THR CG2 C 21.947 0.300 . 325 77 29 THR N N 117.433 0.300 . 326 78 30 ASP H H 8.805 0.020 . 327 78 30 ASP HA H 4.429 0.020 . 328 78 30 ASP HB2 H 2.870 0.020 . 329 78 30 ASP HB3 H 2.870 0.020 . 330 78 30 ASP C C 174.996 0.300 . 331 78 30 ASP CA C 54.957 0.300 . 332 78 30 ASP CB C 40.082 0.300 . 333 78 30 ASP N N 119.514 0.300 . 334 79 31 MET H H 7.648 0.020 . 335 79 31 MET HA H 4.750 0.020 . 336 79 31 MET HB2 H 2.128 0.020 . 337 79 31 MET HB3 H 2.128 0.020 . 338 79 31 MET HG2 H 2.495 0.020 . 339 79 31 MET HG3 H 2.495 0.020 . 340 79 31 MET C C 175.350 0.300 . 341 79 31 MET CA C 55.038 0.300 . 342 79 31 MET CB C 34.134 0.300 . 343 79 31 MET CG C 31.869 0.300 . 344 79 31 MET N N 115.174 0.300 . 345 80 32 SER H H 8.065 0.020 . 346 80 32 SER HA H 4.291 0.020 . 347 80 32 SER HB2 H 3.854 0.020 . 348 80 32 SER HB3 H 3.854 0.020 . 349 80 32 SER C C 174.342 0.300 . 350 80 32 SER CA C 60.200 0.300 . 351 80 32 SER CB C 63.500 0.300 . 352 80 32 SER N N 110.575 0.300 . 353 81 33 ASP H H 8.101 0.020 . 354 81 33 ASP HA H 4.699 0.020 . 355 81 33 ASP HB2 H 2.604 0.020 . 356 81 33 ASP HB3 H 2.553 0.020 . 357 81 33 ASP C C 175.568 0.300 . 358 81 33 ASP CA C 54.303 0.300 . 359 81 33 ASP CB C 41.186 0.300 . 360 81 33 ASP N N 120.165 0.300 . 361 82 34 ALA H H 8.461 0.020 . 362 82 34 ALA HA H 5.039 0.020 . 363 82 34 ALA HB H 0.959 0.020 . 364 82 34 ALA C C 177.584 0.300 . 365 82 34 ALA CA C 51.905 0.300 . 366 82 34 ALA CB C 19.752 0.300 . 367 82 34 ALA N N 127.921 0.300 . 368 83 35 THR H H 8.613 0.020 . 369 83 35 THR HA H 4.666 0.020 . 370 83 35 THR HB H 4.370 0.020 . 371 83 35 THR HG2 H 1.211 0.020 . 372 83 35 THR C C 173.116 0.300 . 373 83 35 THR CA C 59.588 0.300 . 374 83 35 THR CB C 70.919 0.300 . 375 83 35 THR CG2 C 22.518 0.300 . 376 83 35 THR N N 111.593 0.300 . 377 84 36 TRP H H 8.525 0.020 . 378 84 36 TRP HA H 4.933 0.020 . 379 84 36 TRP HB2 H 2.932 0.020 . 380 84 36 TRP HB3 H 2.768 0.020 . 381 84 36 TRP HD1 H 7.174 0.020 . 382 84 36 TRP HE1 H 9.950 0.020 . 383 84 36 TRP HE3 H 6.847 0.020 . 384 84 36 TRP HZ2 H 7.370 0.020 . 385 84 36 TRP HZ3 H 6.535 0.020 . 386 84 36 TRP HH2 H 6.821 0.020 . 387 84 36 TRP C C 176.930 0.300 . 388 84 36 TRP CA C 56.509 0.300 . 389 84 36 TRP CB C 29.570 0.300 . 390 84 36 TRP CD1 C 127.499 0.300 . 391 84 36 TRP CE3 C 119.646 0.300 . 392 84 36 TRP CZ2 C 115.225 0.300 . 393 84 36 TRP CZ3 C 122.330 0.300 . 394 84 36 TRP CH2 C 122.698 0.300 . 395 84 36 TRP N N 123.175 0.300 . 396 84 36 TRP NE1 N 128.995 0.300 . 397 85 37 GLU H H 9.790 0.020 . 398 85 37 GLU HA H 5.174 0.020 . 399 85 37 GLU HB2 H 2.141 0.020 . 400 85 37 GLU HB3 H 1.628 0.020 . 401 85 37 GLU HG2 H 2.473 0.020 . 402 85 37 GLU HG3 H 2.316 0.020 . 403 85 37 GLU CA C 52.014 0.300 . 404 85 37 GLU CB C 32.336 0.300 . 405 85 37 GLU CG C 34.822 0.300 . 406 85 37 GLU N N 125.264 0.300 . 407 86 38 PRO HA H 4.703 0.020 . 408 86 38 PRO HB2 H 2.170 0.020 . 409 86 38 PRO HB3 H 2.170 0.020 . 410 86 38 PRO HG2 H 2.158 0.020 . 411 86 38 PRO HG3 H 2.100 0.020 . 412 86 38 PRO HD2 H 3.963 0.020 . 413 86 38 PRO HD3 H 3.963 0.020 . 414 86 38 PRO C C 178.210 0.300 . 415 86 38 PRO CA C 62.676 0.300 . 416 86 38 PRO CB C 32.373 0.300 . 417 86 38 PRO CG C 27.475 0.300 . 418 86 38 PRO CD C 50.416 0.300 . 419 87 39 GLN H H 8.525 0.020 . 420 87 39 GLN HA H 4.080 0.020 . 421 87 39 GLN HB2 H 2.385 0.020 . 422 87 39 GLN HB3 H 2.180 0.020 . 423 87 39 GLN HG2 H 2.612 0.020 . 424 87 39 GLN HG3 H 2.448 0.020 . 425 87 39 GLN HE21 H 7.403 0.020 . 426 87 39 GLN HE22 H 6.768 0.020 . 427 87 39 GLN C C 176.385 0.300 . 428 87 39 GLN CA C 59.642 0.300 . 429 87 39 GLN CB C 28.948 0.300 . 430 87 39 GLN CG C 32.793 0.300 . 431 87 39 GLN N N 118.980 0.300 . 432 87 39 GLN NE2 N 110.836 0.300 . 433 88 40 ASP H H 8.632 0.020 . 434 88 40 ASP HA H 4.539 0.020 . 435 88 40 ASP HB2 H 2.778 0.020 . 436 88 40 ASP HB3 H 2.604 0.020 . 437 88 40 ASP C C 176.303 0.300 . 438 88 40 ASP CA C 55.910 0.300 . 439 88 40 ASP CB C 39.942 0.300 . 440 88 40 ASP N N 116.080 0.300 . 441 89 41 ASN H H 8.337 0.020 . 442 89 41 ASN HA H 5.008 0.020 . 443 89 41 ASN HB2 H 3.166 0.020 . 444 89 41 ASN HB3 H 2.798 0.020 . 445 89 41 ASN HD21 H 7.867 0.020 . 446 89 41 ASN HD22 H 6.949 0.020 . 447 89 41 ASN C C 174.505 0.300 . 448 89 41 ASN CA C 52.368 0.300 . 449 89 41 ASN CB C 39.665 0.300 . 450 89 41 ASN N N 116.500 0.300 . 451 89 41 ASN ND2 N 111.028 0.300 . 452 90 42 VAL H H 7.349 0.020 . 453 90 42 VAL HA H 4.642 0.020 . 454 90 42 VAL HB H 1.716 0.020 . 455 90 42 VAL HG1 H 0.807 0.020 . 456 90 42 VAL HG2 H 0.562 0.020 . 457 90 42 VAL C C 174.451 0.300 . 458 90 42 VAL CA C 61.441 0.300 . 459 90 42 VAL CB C 33.304 0.300 . 460 90 42 VAL CG1 C 22.666 0.300 . 461 90 42 VAL CG2 C 21.807 0.300 . 462 90 42 VAL N N 119.615 0.300 . 463 91 43 ASP H H 8.512 0.020 . 464 91 43 ASP HA H 4.357 0.020 . 465 91 43 ASP HB2 H 2.672 0.020 . 466 91 43 ASP HB3 H 2.513 0.020 . 467 91 43 ASP C C 177.475 0.300 . 468 91 43 ASP CA C 55.283 0.300 . 469 91 43 ASP CB C 42.154 0.300 . 470 91 43 ASP N N 128.142 0.300 . 471 92 44 SER H H 8.854 0.020 . 472 92 44 SER HA H 3.903 0.020 . 473 92 44 SER HB2 H 3.963 0.020 . 474 92 44 SER HB3 H 3.901 0.020 . 475 92 44 SER C C 176.603 0.300 . 476 92 44 SER CA C 61.686 0.300 . 477 92 44 SER CB C 62.551 0.300 . 478 92 44 SER N N 122.911 0.300 . 479 93 45 THR H H 8.580 0.020 . 480 93 45 THR HA H 3.938 0.020 . 481 93 45 THR HB H 4.165 0.020 . 482 93 45 THR HG2 H 1.248 0.020 . 483 93 45 THR C C 176.521 0.300 . 484 93 45 THR CA C 66.072 0.300 . 485 93 45 THR CB C 68.129 0.300 . 486 93 45 THR CG2 C 21.807 0.300 . 487 93 45 THR N N 118.505 0.300 . 488 94 46 LEU H H 7.415 0.020 . 489 94 46 LEU HA H 4.044 0.020 . 490 94 46 LEU HB2 H 1.733 0.020 . 491 94 46 LEU HB3 H 1.241 0.020 . 492 94 46 LEU HG H 1.609 0.020 . 493 94 46 LEU HD1 H 0.592 0.020 . 494 94 46 LEU HD2 H 0.655 0.020 . 495 94 46 LEU C C 180.362 0.300 . 496 94 46 LEU CA C 57.213 0.300 . 497 94 46 LEU CB C 41.687 0.300 . 498 94 46 LEU CG C 26.705 0.300 . 499 94 46 LEU CD1 C 25.626 0.300 . 500 94 46 LEU CD2 C 22.437 0.300 . 501 94 46 LEU N N 120.120 0.300 . 502 95 47 VAL H H 7.151 0.020 . 503 95 47 VAL HA H 3.098 0.020 . 504 95 47 VAL HB H 1.911 0.020 . 505 95 47 VAL HG1 H 0.248 0.020 . 506 95 47 VAL HG2 H 0.731 0.020 . 507 95 47 VAL C C 177.338 0.300 . 508 95 47 VAL CA C 66.726 0.300 . 509 95 47 VAL CB C 31.368 0.300 . 510 95 47 VAL CG1 C 21.946 0.300 . 511 95 47 VAL CG2 C 21.247 0.300 . 512 95 47 VAL N N 120.455 0.300 . 513 96 48 LEU H H 7.900 0.020 . 514 96 48 LEU HA H 4.055 0.020 . 515 96 48 LEU HB2 H 1.719 0.020 . 516 96 48 LEU HB3 H 1.674 0.020 . 517 96 48 LEU HG H 1.641 0.020 . 518 96 48 LEU HD1 H 0.862 0.020 . 519 96 48 LEU HD2 H 0.862 0.020 . 520 96 48 LEU C C 179.245 0.300 . 521 96 48 LEU CA C 58.060 0.300 . 522 96 48 LEU CB C 41.330 0.300 . 523 96 48 LEU CG C 26.845 0.300 . 524 96 48 LEU N N 120.561 0.300 . 525 97 49 LEU H H 7.610 0.020 . 526 97 49 LEU HA H 4.045 0.020 . 527 97 49 LEU HB2 H 1.592 0.020 . 528 97 49 LEU HB3 H 1.592 0.020 . 529 97 49 LEU HG H 1.781 0.020 . 530 97 49 LEU HD1 H 0.887 0.020 . 531 97 49 LEU HD2 H 0.861 0.020 . 532 97 49 LEU C C 179.409 0.300 . 533 97 49 LEU CA C 57.648 0.300 . 534 97 49 LEU CB C 41.670 0.300 . 535 97 49 LEU CG C 26.845 0.300 . 536 97 49 LEU CD1 C 24.689 0.300 . 537 97 49 LEU CD2 C 23.053 0.300 . 538 97 49 LEU N N 118.021 0.300 . 539 98 50 TYR H H 7.486 0.020 . 540 98 50 TYR HA H 4.291 0.020 . 541 98 50 TYR HB2 H 3.218 0.020 . 542 98 50 TYR HB3 H 3.029 0.020 . 543 98 50 TYR HD1 H 7.050 0.020 . 544 98 50 TYR HD2 H 7.050 0.020 . 545 98 50 TYR HE1 H 6.635 0.020 . 546 98 50 TYR HE2 H 6.635 0.020 . 547 98 50 TYR C C 177.910 0.300 . 548 98 50 TYR CA C 60.678 0.300 . 549 98 50 TYR CB C 37.798 0.300 . 550 98 50 TYR CD2 C 133.373 0.300 . 551 98 50 TYR CE2 C 117.336 0.300 . 552 98 50 TYR N N 120.085 0.300 . 553 99 51 GLN H H 8.486 0.020 . 554 99 51 GLN HA H 3.768 0.020 . 555 99 51 GLN HB2 H 2.250 0.020 . 556 99 51 GLN HB3 H 2.107 0.020 . 557 99 51 GLN HG2 H 2.622 0.020 . 558 99 51 GLN HG3 H 2.450 0.020 . 559 99 51 GLN HE21 H 7.413 0.020 . 560 99 51 GLN HE22 H 6.867 0.020 . 561 99 51 GLN C C 178.210 0.300 . 562 99 51 GLN CA C 58.090 0.300 . 563 99 51 GLN CB C 28.395 0.300 . 564 99 51 GLN CG C 34.263 0.300 . 565 99 51 GLN N N 119.291 0.300 . 566 99 51 GLN NE2 N 111.985 0.300 . 567 100 52 GLN H H 8.028 0.020 . 568 100 52 GLN HA H 4.119 0.020 . 569 100 52 GLN HB2 H 2.127 0.020 . 570 100 52 GLN HB3 H 2.127 0.020 . 571 100 52 GLN HG2 H 2.548 0.020 . 572 100 52 GLN HG3 H 2.431 0.020 . 573 100 52 GLN HE21 H 7.882 0.020 . 574 100 52 GLN HE22 H 6.936 0.020 . 575 100 52 GLN C C 176.603 0.300 . 576 100 52 GLN CA C 57.163 0.300 . 577 100 52 GLN CB C 28.533 0.300 . 578 100 52 GLN CG C 34.053 0.300 . 579 100 52 GLN N N 116.903 0.300 . 580 100 52 GLN NE2 N 112.098 0.300 . 581 101 53 GLN H H 7.518 0.020 . 582 101 53 GLN HA H 4.256 0.020 . 583 101 53 GLN HB2 H 2.128 0.020 . 584 101 53 GLN HB3 H 1.989 0.020 . 585 101 53 GLN HG2 H 2.462 0.020 . 586 101 53 GLN HG3 H 2.362 0.020 . 587 101 53 GLN HE21 H 7.366 0.020 . 588 101 53 GLN HE22 H 6.947 0.020 . 589 101 53 GLN C C 175.786 0.300 . 590 101 53 GLN CA C 55.719 0.300 . 591 101 53 GLN CB C 28.965 0.300 . 592 101 53 GLN CG C 33.773 0.300 . 593 101 53 GLN N N 117.138 0.300 . 594 101 53 GLN NE2 N 111.192 0.300 . 595 102 54 GLN H H 7.689 0.020 . 596 102 54 GLN HA H 4.440 0.020 . 597 102 54 GLN HB2 H 2.022 0.020 . 598 102 54 GLN HB3 H 1.832 0.020 . 599 102 54 GLN HG2 H 2.247 0.020 . 600 102 54 GLN HG3 H 2.168 0.020 . 601 102 54 GLN HE21 H 7.073 0.020 . 602 102 54 GLN HE22 H 6.706 0.020 . 603 102 54 GLN CA C 53.431 0.300 . 604 102 54 GLN CB C 27.980 0.300 . 605 102 54 GLN CG C 32.933 0.300 . 606 102 54 GLN N N 120.384 0.300 . 607 102 54 GLN NE2 N 113.750 0.300 . 608 103 55 PRO HA H 4.392 0.020 . 609 103 55 PRO HB2 H 2.276 0.020 . 610 103 55 PRO HB3 H 1.881 0.020 . 611 103 55 PRO HG2 H 2.014 0.020 . 612 103 55 PRO HG3 H 1.983 0.020 . 613 103 55 PRO HD2 H 3.711 0.020 . 614 103 55 PRO HD3 H 3.584 0.020 . 615 103 55 PRO C C 176.875 0.300 . 616 103 55 PRO CA C 63.110 0.300 . 617 103 55 PRO CB C 31.883 0.300 . 618 103 55 PRO CG C 27.335 0.300 . 619 103 55 PRO CD C 50.497 0.300 . 620 104 56 MET H H 8.461 0.020 . 621 104 56 MET HA H 4.429 0.020 . 622 104 56 MET HB2 H 2.075 0.020 . 623 104 56 MET HB3 H 1.991 0.020 . 624 104 56 MET HG2 H 2.611 0.020 . 625 104 56 MET HG3 H 2.549 0.020 . 626 104 56 MET C C 175.786 0.300 . 627 104 56 MET CA C 55.365 0.300 . 628 104 56 MET CB C 32.682 0.300 . 629 104 56 MET CG C 31.930 0.300 . 630 104 56 MET N N 120.498 0.300 . 631 105 57 ASN H H 8.439 0.020 . 632 105 57 ASN HA H 4.723 0.020 . 633 105 57 ASN HB2 H 2.826 0.020 . 634 105 57 ASN HB3 H 2.717 0.020 . 635 105 57 ASN HD21 H 7.606 0.020 . 636 105 57 ASN HD22 H 6.885 0.020 . 637 105 57 ASN C C 173.933 0.300 . 638 105 57 ASN CA C 53.322 0.300 . 639 105 57 ASN CB C 38.974 0.300 . 640 105 57 ASN N N 120.052 0.300 . 641 105 57 ASN ND2 N 113.079 0.300 . 642 106 58 GLU H H 7.935 0.020 . 643 106 58 GLU HA H 4.121 0.020 . 644 106 58 GLU HB2 H 2.035 0.020 . 645 106 58 GLU HB3 H 1.862 0.020 . 646 106 58 GLU HG2 H 2.167 0.020 . 647 106 58 GLU HG3 H 2.167 0.020 . 648 106 58 GLU CA C 57.981 0.300 . 649 106 58 GLU CB C 31.091 0.300 . 650 106 58 GLU CG C 36.502 0.300 . 651 106 58 GLU N N 125.971 0.300 . stop_ save_