data_17315 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of C-terminal dsRBD of the Fission Yeast DICER (Dcr1) ; _BMRB_accession_number 17315 _BMRB_flat_file_name bmr17315.str _Entry_type original _Submission_date 2010-11-23 _Accession_date 2010-11-23 _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 Barraud Pierre . . 2 Allain Frederic H.-T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 581 "13C chemical shifts" 316 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-25 original BMRB . stop_ _Original_release_date 2010-11-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An extended dsRBD with a novel zinc-binding motif mediates nuclear retention of fission yeast Dicer ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21847092 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barraud Pierre . . 2 Emmerth Stephan . . 3 Shimada Yukiko . . 4 Hotz Hans-Rudolf . . 5 Allain Frederic H.T. . 6 Buhler Marc . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 30 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4223 _Page_last 4235 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal dsRBD of the Fission Yeast DICER' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dsRBD $dsRBD 'ZINC ION' $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_dsRBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dsRBD _Molecular_mass 11806.978 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MKGDIEHKVYQLLKDQGCED FGTKCVIEEVKSSHKTLLNT ELHLTKYYGFSFFRHGNIVA YGKSRKVANAKYIMKQRLLK LLEDKSNLLLYSCNCKFSKK K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS 21 1 MET 22 2 LYS 23 3 GLY 24 4 ASP 25 5 ILE 26 6 GLU 27 7 HIS 28 8 LYS 29 9 VAL 30 10 TYR 31 11 GLN 32 12 LEU 33 13 LEU 34 14 LYS 35 15 ASP 36 16 GLN 37 17 GLY 38 18 CYS 39 19 GLU 40 20 ASP 41 21 PHE 42 22 GLY 43 23 THR 44 24 LYS 45 25 CYS 46 26 VAL 47 27 ILE 48 28 GLU 49 29 GLU 50 30 VAL 51 31 LYS 52 32 SER 53 33 SER 54 34 HIS 55 35 LYS 56 36 THR 57 37 LEU 58 38 LEU 59 39 ASN 60 40 THR 61 41 GLU 62 42 LEU 63 43 HIS 64 44 LEU 65 45 THR 66 46 LYS 67 47 TYR 68 48 TYR 69 49 GLY 70 50 PHE 71 51 SER 72 52 PHE 73 53 PHE 74 54 ARG 75 55 HIS 76 56 GLY 77 57 ASN 78 58 ILE 79 59 VAL 80 60 ALA 81 61 TYR 82 62 GLY 83 63 LYS 84 64 SER 85 65 ARG 86 66 LYS 87 67 VAL 88 68 ALA 89 69 ASN 90 70 ALA 91 71 LYS 92 72 TYR 93 73 ILE 94 74 MET 95 75 LYS 96 76 GLN 97 77 ARG 98 78 LEU 99 79 LEU 100 80 LYS 101 81 LEU 102 82 LEU 103 83 GLU 104 84 ASP 105 85 LYS 106 86 SER 107 87 ASN 108 88 LEU 109 89 LEU 110 90 LEU 111 91 TYR 112 92 SER 113 93 CYS 114 94 ASN 115 95 CYS 116 96 LYS 117 97 PHE 118 98 SER 119 99 LYS 120 100 LYS 121 101 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; 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 'not present' _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 $dsRBD 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe 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 $dsRBD 'recombinant technology' . . . 'BL21 (DE3) codon-plus (RIL)' pET28a+ $ZN 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dsRBD 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 75 mM 'natural abundance' DTT 2 mM 'natural abundance' $ZN 0.01 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_1H _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dsRBD 0.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 75 mM 'natural abundance' DTT 2 mM 'natural abundance' $ZN 0.01 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dsRBD 0.5 mM '[U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 75 mM 'natural abundance' DTT 2 mM 'natural abundance' $ZN 0.01 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'automatic noe assignment' 'structure calculation' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_ATNOS_CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C15N save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C15N save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $1H save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $1H 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 7.0 . pH pressure 1 . atm temperature 298.0 . 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $15N $13C15N $1H stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name dsRBD _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 4 24 ASP HA H 4.385 0.050 1 2 4 24 ASP HB2 H 2.647 0.050 2 3 4 24 ASP HB3 H 2.608 0.050 2 4 4 24 ASP CA C 53.770 0.200 1 5 4 24 ASP CB C 42.583 0.003 1 6 5 25 ILE H H 8.407 0.050 1 7 5 25 ILE HA H 3.830 0.050 1 8 5 25 ILE HB H 1.733 0.050 1 9 5 25 ILE HG12 H 1.176 0.050 2 10 5 25 ILE HG13 H 1.122 0.002 2 11 5 25 ILE HG2 H 0.805 0.050 1 12 5 25 ILE HD1 H 0.790 0.050 1 13 5 25 ILE CA C 62.118 0.200 1 14 5 25 ILE CB C 38.162 0.200 1 15 5 25 ILE CG1 C 29.255 0.011 1 16 5 25 ILE CG2 C 18.888 0.050 1 17 5 25 ILE CD1 C 14.894 0.050 1 18 5 25 ILE N N 123.794 0.050 1 19 6 26 GLU H H 8.489 0.050 1 20 6 26 GLU HA H 3.471 0.006 1 21 6 26 GLU HB2 H 1.885 0.050 2 22 6 26 GLU HB3 H 1.668 0.001 2 23 6 26 GLU HG2 H 1.887 0.050 1 24 6 26 GLU HG3 H 1.887 0.050 1 25 6 26 GLU CA C 60.588 0.007 1 26 6 26 GLU CB C 29.999 0.200 1 27 6 26 GLU CG C 37.609 0.200 1 28 6 26 GLU N N 121.520 0.050 1 29 7 27 HIS H H 7.516 0.050 1 30 7 27 HIS HA H 4.091 0.004 1 31 7 27 HIS HB2 H 3.113 0.009 2 32 7 27 HIS HB3 H 3.034 0.050 2 33 7 27 HIS HD2 H 6.932 0.050 1 34 7 27 HIS HE1 H 7.862 0.050 1 35 7 27 HIS CA C 59.717 0.023 1 36 7 27 HIS CB C 30.715 0.015 1 37 7 27 HIS N N 117.649 0.050 1 38 8 28 LYS H H 7.923 0.050 1 39 8 28 LYS HA H 3.937 0.001 1 40 8 28 LYS HB2 H 1.814 0.004 2 41 8 28 LYS HB3 H 1.744 0.003 2 42 8 28 LYS HG2 H 1.382 0.003 2 43 8 28 LYS HG3 H 1.266 0.001 2 44 8 28 LYS HD2 H 1.532 0.050 1 45 8 28 LYS HD3 H 1.532 0.050 1 46 8 28 LYS HE2 H 2.816 0.050 1 47 8 28 LYS HE3 H 2.816 0.050 1 48 8 28 LYS CA C 59.426 0.004 1 49 8 28 LYS CB C 32.460 0.200 1 50 8 28 LYS CG C 25.121 0.033 1 51 8 28 LYS CD C 29.262 0.026 1 52 8 28 LYS CE C 42.085 0.200 1 53 8 28 LYS N N 119.477 0.007 1 54 9 29 VAL H H 8.007 0.050 1 55 9 29 VAL HA H 3.298 0.050 1 56 9 29 VAL HB H 1.814 0.002 1 57 9 29 VAL HG1 H 0.428 0.050 2 58 9 29 VAL HG2 H 0.694 0.008 2 59 9 29 VAL CA C 67.186 0.003 1 60 9 29 VAL CB C 31.340 0.012 1 61 9 29 VAL CG1 C 23.245 0.050 1 62 9 29 VAL CG2 C 24.138 0.050 1 63 9 29 VAL N N 118.752 0.050 1 64 10 30 TYR H H 8.259 0.050 1 65 10 30 TYR HA H 3.978 0.005 1 66 10 30 TYR HB2 H 3.315 0.003 2 67 10 30 TYR HB3 H 3.147 0.002 2 68 10 30 TYR HD1 H 7.117 0.007 1 69 10 30 TYR HD2 H 7.117 0.007 1 70 10 30 TYR HE1 H 6.759 0.007 1 71 10 30 TYR HE2 H 6.759 0.007 1 72 10 30 TYR CA C 60.263 0.005 1 73 10 30 TYR CB C 37.688 0.013 1 74 10 30 TYR CD1 C 132.633 0.018 1 75 10 30 TYR CE1 C 118.534 0.029 1 76 10 30 TYR N N 119.349 0.050 1 77 11 31 GLN H H 7.887 0.050 1 78 11 31 GLN HA H 3.759 0.002 1 79 11 31 GLN HB2 H 2.036 0.002 1 80 11 31 GLN HB3 H 2.036 0.002 1 81 11 31 GLN HG2 H 2.223 0.001 2 82 11 31 GLN HG3 H 2.290 0.050 2 83 11 31 GLN HE21 H 7.651 0.050 2 84 11 31 GLN HE22 H 6.819 0.050 2 85 11 31 GLN CA C 58.798 0.020 1 86 11 31 GLN CB C 28.720 0.004 1 87 11 31 GLN CG C 33.800 0.007 1 88 11 31 GLN N N 116.752 0.050 1 89 11 31 GLN NE2 N 114.738 0.004 1 90 12 32 LEU H H 7.825 0.050 1 91 12 32 LEU HA H 3.995 0.002 1 92 12 32 LEU HB2 H 1.370 0.001 2 93 12 32 LEU HB3 H 1.641 0.050 2 94 12 32 LEU HG H 1.643 0.050 1 95 12 32 LEU HD1 H 0.734 0.050 2 96 12 32 LEU HD2 H 0.718 0.001 2 97 12 32 LEU CA C 58.178 0.009 1 98 12 32 LEU CB C 42.428 0.004 1 99 12 32 LEU CG C 27.011 0.003 1 100 12 32 LEU CD1 C 24.398 0.050 1 101 12 32 LEU CD2 C 26.232 0.027 1 102 12 32 LEU N N 119.460 0.050 1 103 13 33 LEU H H 8.006 0.050 1 104 13 33 LEU HA H 3.739 0.003 1 105 13 33 LEU HB2 H 0.940 0.004 2 106 13 33 LEU HB3 H 0.482 0.050 2 107 13 33 LEU HG H 1.379 0.007 1 108 13 33 LEU HD1 H 0.158 0.002 2 109 13 33 LEU HD2 H 0.413 0.004 2 110 13 33 LEU CA C 57.644 0.030 1 111 13 33 LEU CB C 41.166 0.006 1 112 13 33 LEU CG C 26.194 0.026 1 113 13 33 LEU CD1 C 26.456 0.013 1 114 13 33 LEU CD2 C 21.383 0.050 1 115 13 33 LEU N N 118.723 0.050 1 116 14 34 LYS H H 8.285 0.050 1 117 14 34 LYS HA H 4.266 0.002 1 118 14 34 LYS HB2 H 1.874 0.006 1 119 14 34 LYS HB3 H 1.874 0.006 1 120 14 34 LYS HG2 H 1.579 0.001 2 121 14 34 LYS HG3 H 1.462 0.050 2 122 14 34 LYS HE2 H 2.943 0.002 1 123 14 34 LYS HE3 H 2.943 0.002 1 124 14 34 LYS CA C 59.528 0.017 1 125 14 34 LYS CB C 31.958 0.050 1 126 14 34 LYS CG C 25.100 0.004 1 127 14 34 LYS CE C 42.060 0.050 1 128 14 34 LYS N N 121.235 0.050 1 129 15 35 ASP H H 8.527 0.050 1 130 15 35 ASP HA H 4.379 0.001 1 131 15 35 ASP HB2 H 2.860 0.050 2 132 15 35 ASP HB3 H 2.592 0.050 2 133 15 35 ASP CA C 57.430 0.011 1 134 15 35 ASP CB C 40.277 0.003 1 135 15 35 ASP N N 121.798 0.050 1 136 16 36 GLN H H 7.450 0.050 1 137 16 36 GLN HA H 4.440 0.003 1 138 16 36 GLN HB2 H 2.175 0.050 2 139 16 36 GLN HB3 H 2.249 0.050 2 140 16 36 GLN HG2 H 2.258 0.050 2 141 16 36 GLN HG3 H 2.530 0.050 2 142 16 36 GLN HE21 H 7.072 0.002 2 143 16 36 GLN HE22 H 6.174 0.003 2 144 16 36 GLN CA C 55.887 0.050 1 145 16 36 GLN CB C 29.620 0.005 1 146 16 36 GLN CG C 34.505 0.050 1 147 16 36 GLN N N 115.625 0.050 1 148 16 36 GLN NE2 N 108.980 0.001 1 149 17 37 GLY H H 7.896 0.050 1 150 17 37 GLY HA2 H 4.020 0.001 2 151 17 37 GLY HA3 H 3.633 0.050 2 152 17 37 GLY CA C 45.731 0.013 1 153 17 37 GLY N N 108.431 0.050 1 154 18 38 CYS H H 8.047 0.050 1 155 18 38 CYS HA H 4.372 0.003 1 156 18 38 CYS HB2 H 2.725 0.030 2 157 18 38 CYS HB3 H 2.736 0.027 2 158 18 38 CYS CA C 60.848 0.014 1 159 18 38 CYS CB C 31.003 0.007 1 160 18 38 CYS N N 121.974 0.050 1 161 19 39 GLU H H 9.299 0.006 1 162 19 39 GLU HA H 4.606 0.050 1 163 19 39 GLU HB2 H 2.162 0.004 2 164 19 39 GLU HB3 H 1.785 0.010 2 165 19 39 GLU HG2 H 2.061 0.001 2 166 19 39 GLU HG3 H 1.876 0.050 2 167 19 39 GLU CA C 55.263 0.050 1 168 19 39 GLU CB C 32.168 0.067 1 169 19 39 GLU CG C 37.123 0.002 1 170 19 39 GLU N N 127.841 0.050 1 171 20 40 ASP H H 8.822 0.050 1 172 20 40 ASP HA H 4.702 0.001 1 173 20 40 ASP HB2 H 1.804 0.001 2 174 20 40 ASP HB3 H 1.667 0.050 2 175 20 40 ASP CA C 51.987 0.050 1 176 20 40 ASP CB C 40.593 0.015 1 177 20 40 ASP N N 126.429 0.050 1 178 21 41 PHE H H 6.938 0.050 1 179 21 41 PHE HA H 4.907 0.010 1 180 21 41 PHE HB2 H 3.063 0.006 2 181 21 41 PHE HB3 H 2.974 0.008 2 182 21 41 PHE HD1 H 6.800 0.007 1 183 21 41 PHE HD2 H 6.800 0.007 1 184 21 41 PHE HE1 H 6.967 0.006 1 185 21 41 PHE HE2 H 6.967 0.006 1 186 21 41 PHE HZ H 6.889 0.004 1 187 21 41 PHE CA C 56.450 0.050 1 188 21 41 PHE CB C 40.410 0.002 1 189 21 41 PHE CD1 C 132.352 0.048 1 190 21 41 PHE CE1 C 129.941 0.048 1 191 21 41 PHE CZ C 131.256 0.015 1 192 21 41 PHE N N 116.122 0.050 1 193 22 42 GLY H H 7.448 0.050 1 194 22 42 GLY HA2 H 3.891 0.050 2 195 22 42 GLY HA3 H 3.577 0.050 2 196 22 42 GLY CA C 45.277 0.050 1 197 22 42 GLY N N 105.850 0.050 1 198 23 43 THR H H 8.052 0.050 1 199 23 43 THR HA H 5.553 0.002 1 200 23 43 THR HB H 4.135 0.050 1 201 23 43 THR HG2 H 1.398 0.050 1 202 23 43 THR CA C 60.256 0.009 1 203 23 43 THR CB C 71.893 0.050 1 204 23 43 THR CG2 C 23.130 0.050 1 205 23 43 THR N N 111.473 0.050 1 206 24 44 LYS H H 9.092 0.050 1 207 24 44 LYS HA H 4.662 0.009 1 208 24 44 LYS HB2 H 1.792 0.004 2 209 24 44 LYS HB3 H 1.711 0.050 2 210 24 44 LYS HG2 H 1.269 0.050 1 211 24 44 LYS HG3 H 1.269 0.050 1 212 24 44 LYS HD2 H 1.377 0.003 1 213 24 44 LYS HD3 H 1.377 0.003 1 214 24 44 LYS HE2 H 2.548 0.050 1 215 24 44 LYS HE3 H 2.548 0.050 1 216 24 44 LYS CA C 55.202 0.050 1 217 24 44 LYS CB C 36.760 0.004 1 218 24 44 LYS CG C 24.939 0.050 1 219 24 44 LYS CD C 29.446 0.005 1 220 24 44 LYS CE C 41.992 0.050 1 221 24 44 LYS N N 122.397 0.050 1 222 25 45 CYS HA H 4.985 0.050 1 223 25 45 CYS HB2 H 2.552 0.001 2 224 25 45 CYS HB3 H 1.894 0.050 2 225 25 45 CYS CA C 56.719 0.013 1 226 25 45 CYS CB C 28.648 0.012 1 227 26 46 VAL H H 8.964 0.050 1 228 26 46 VAL HA H 4.407 0.001 1 229 26 46 VAL HB H 1.973 0.050 1 230 26 46 VAL HG1 H 0.827 0.003 1 231 26 46 VAL HG2 H 0.827 0.003 1 232 26 46 VAL CA C 60.754 0.023 1 233 26 46 VAL CB C 35.167 0.003 1 234 26 46 VAL CG1 C 21.238 0.050 1 235 26 46 VAL CG2 C 21.238 0.050 1 236 26 46 VAL N N 128.261 0.050 1 237 27 47 ILE H H 8.503 0.050 1 238 27 47 ILE HA H 4.462 0.002 1 239 27 47 ILE HB H 1.573 0.003 1 240 27 47 ILE HG12 H 1.467 0.003 2 241 27 47 ILE HG13 H 0.792 0.002 2 242 27 47 ILE HG2 H 0.498 0.050 1 243 27 47 ILE HD1 H 0.792 0.050 1 244 27 47 ILE CA C 60.862 0.023 1 245 27 47 ILE CB C 39.023 0.028 1 246 27 47 ILE CG1 C 28.435 0.011 1 247 27 47 ILE CG2 C 17.764 0.050 1 248 27 47 ILE CD1 C 13.992 0.050 1 249 27 47 ILE N N 126.567 0.050 1 250 28 48 GLU H H 8.889 0.002 1 251 28 48 GLU HA H 4.510 0.010 1 252 28 48 GLU HB2 H 1.663 0.004 2 253 28 48 GLU HB3 H 1.855 0.050 2 254 28 48 GLU HG2 H 2.032 0.050 2 255 28 48 GLU HG3 H 1.992 0.050 2 256 28 48 GLU CA C 54.649 0.050 1 257 28 48 GLU CB C 32.563 0.050 1 258 28 48 GLU CG C 36.230 0.004 1 259 28 48 GLU N N 128.605 0.003 1 260 29 49 GLU H H 8.537 0.001 1 261 29 49 GLU HA H 4.521 0.006 1 262 29 49 GLU HB2 H 1.801 0.050 2 263 29 49 GLU HB3 H 1.862 0.050 2 264 29 49 GLU CA C 55.536 0.050 1 265 29 49 GLU N N 122.908 0.002 1 266 30 50 VAL H H 8.702 0.003 1 267 30 50 VAL HA H 4.213 0.005 1 268 30 50 VAL HB H 1.964 0.003 1 269 30 50 VAL HG1 H 0.761 0.050 2 270 30 50 VAL HG2 H 0.815 0.050 2 271 30 50 VAL CA C 61.698 0.005 1 272 30 50 VAL CB C 34.243 0.024 1 273 30 50 VAL CG1 C 21.219 0.001 1 274 30 50 VAL CG2 C 21.319 0.001 1 275 30 50 VAL N N 124.160 0.003 1 276 31 51 LYS H H 8.647 0.050 1 277 31 51 LYS HA H 4.210 0.050 1 278 31 51 LYS HB2 H 1.744 0.050 2 279 31 51 LYS HB3 H 1.638 0.050 2 280 31 51 LYS CB C 33.877 0.050 1 281 31 51 LYS N N 127.367 0.050 1 282 32 52 SER H H 8.525 0.050 1 283 32 52 SER HA H 4.497 0.001 1 284 32 52 SER HB2 H 3.797 0.003 2 285 32 52 SER HB3 H 3.746 0.050 2 286 32 52 SER CA C 58.109 0.050 1 287 32 52 SER CB C 64.417 0.013 1 288 32 52 SER N N 118.761 0.050 1 289 35 55 LYS H H 8.338 0.050 1 290 35 55 LYS HA H 4.281 0.001 1 291 35 55 LYS HB2 H 1.726 0.004 2 292 35 55 LYS HB3 H 1.645 0.050 2 293 35 55 LYS CA C 56.974 0.001 1 294 35 55 LYS CB C 33.181 0.052 1 295 35 55 LYS N N 122.621 0.050 1 296 36 56 THR H H 8.207 0.050 1 297 36 56 THR HA H 4.345 0.050 1 298 36 56 THR HB H 4.236 0.003 1 299 36 56 THR HG2 H 1.105 0.001 1 300 36 56 THR CA C 61.604 0.001 1 301 36 56 THR CB C 70.193 0.004 1 302 36 56 THR CG2 C 21.859 0.050 1 303 36 56 THR N N 114.884 0.050 1 304 37 57 LEU H H 8.208 0.050 1 305 37 57 LEU HA H 4.222 0.002 1 306 37 57 LEU HB2 H 1.571 0.004 2 307 37 57 LEU HB3 H 1.503 0.001 2 308 37 57 LEU CA C 56.002 0.037 1 309 37 57 LEU CB C 42.351 0.011 1 310 37 57 LEU N N 122.908 0.050 1 311 38 58 LEU H H 8.044 0.050 1 312 38 58 LEU HA H 4.266 0.002 1 313 38 58 LEU HB2 H 1.506 0.003 1 314 38 58 LEU HB3 H 1.506 0.003 1 315 38 58 LEU HG H 1.516 0.004 1 316 38 58 LEU HD1 H 0.740 0.001 2 317 38 58 LEU HD2 H 0.776 0.001 2 318 38 58 LEU CA C 55.331 0.015 1 319 38 58 LEU CB C 42.634 0.035 1 320 38 58 LEU CG C 27.178 0.050 1 321 38 58 LEU CD1 C 23.710 0.006 1 322 38 58 LEU CD2 C 23.492 0.009 1 323 38 58 LEU N N 120.057 0.050 1 324 39 59 ASN H H 8.204 0.050 1 325 39 59 ASN HA H 4.637 0.001 1 326 39 59 ASN HB2 H 2.738 0.001 2 327 39 59 ASN HB3 H 2.805 0.050 2 328 39 59 ASN HD21 H 7.534 0.050 2 329 39 59 ASN HD22 H 6.856 0.050 2 330 39 59 ASN CA C 53.692 0.006 1 331 39 59 ASN CB C 39.001 0.018 1 332 39 59 ASN N N 118.076 0.050 1 333 39 59 ASN ND2 N 112.715 0.050 1 334 40 60 THR H H 7.933 0.050 1 335 40 60 THR HA H 4.292 0.006 1 336 40 60 THR HB H 4.181 0.012 1 337 40 60 THR HG2 H 1.099 0.001 1 338 40 60 THR CA C 62.347 0.016 1 339 40 60 THR CB C 69.869 0.005 1 340 40 60 THR CG2 C 21.817 0.063 1 341 40 60 THR N N 113.018 0.050 1 342 41 61 GLU H H 8.339 0.001 1 343 41 61 GLU HA H 4.279 0.005 1 344 41 61 GLU HB2 H 1.957 0.050 2 345 41 61 GLU HB3 H 1.870 0.002 2 346 41 61 GLU HG2 H 2.141 0.002 2 347 41 61 GLU HG3 H 2.189 0.004 2 348 41 61 GLU CA C 56.404 0.040 1 349 41 61 GLU CB C 30.799 0.029 1 350 41 61 GLU CG C 36.423 0.021 1 351 41 61 GLU N N 122.618 0.002 1 352 42 62 LEU H H 8.108 0.050 1 353 42 62 LEU HA H 4.320 0.050 1 354 42 62 LEU CA C 55.155 0.050 1 355 42 62 LEU N N 122.299 0.050 1 356 43 63 HIS HA H 4.509 0.006 1 357 43 63 HIS HB2 H 2.963 0.050 2 358 43 63 HIS HB3 H 3.015 0.002 2 359 43 63 HIS CA C 56.609 0.050 1 360 43 63 HIS CB C 30.983 0.042 1 361 44 64 LEU H H 8.229 0.050 1 362 44 64 LEU HA H 4.640 0.011 1 363 44 64 LEU HB2 H 1.512 0.002 2 364 44 64 LEU HB3 H 1.352 0.050 2 365 44 64 LEU HG H 1.351 0.050 1 366 44 64 LEU HD1 H 0.704 0.050 2 367 44 64 LEU HD2 H 0.758 0.001 2 368 44 64 LEU CA C 54.560 0.050 1 369 44 64 LEU CB C 43.389 0.009 1 370 44 64 LEU CG C 27.184 0.012 1 371 44 64 LEU CD1 C 24.131 0.050 1 372 44 64 LEU CD2 C 25.343 0.007 1 373 44 64 LEU N N 123.498 0.050 1 374 45 65 THR H H 8.525 0.050 1 375 45 65 THR HA H 4.292 0.050 1 376 45 65 THR HB H 3.946 0.001 1 377 45 65 THR HG2 H 0.915 0.050 1 378 45 65 THR CA C 62.321 0.050 1 379 45 65 THR CB C 70.623 0.005 1 380 45 65 THR CG2 C 21.734 0.006 1 381 45 65 THR N N 118.761 0.050 1 382 46 66 LYS H H 8.190 0.050 1 383 46 66 LYS HA H 4.696 0.008 1 384 46 66 LYS HB2 H 1.501 0.050 2 385 46 66 LYS HB3 H 1.224 0.005 2 386 46 66 LYS HG2 H 1.227 0.050 2 387 46 66 LYS HG3 H 0.970 0.001 2 388 46 66 LYS HD2 H 1.490 0.005 1 389 46 66 LYS HD3 H 1.490 0.005 1 390 46 66 LYS HE2 H 2.824 0.004 1 391 46 66 LYS HE3 H 2.824 0.004 1 392 46 66 LYS CA C 55.789 0.050 1 393 46 66 LYS CB C 34.303 0.003 1 394 46 66 LYS CG C 25.621 0.003 1 395 46 66 LYS CD C 29.356 0.050 1 396 46 66 LYS CE C 42.144 0.050 1 397 46 66 LYS N N 125.089 0.050 1 398 47 67 TYR H H 8.704 0.003 1 399 47 67 TYR HA H 4.412 0.001 1 400 47 67 TYR HB2 H 2.648 0.006 2 401 47 67 TYR HB3 H 2.452 0.008 2 402 47 67 TYR HD1 H 6.763 0.001 1 403 47 67 TYR HD2 H 6.763 0.001 1 404 47 67 TYR HE1 H 6.683 0.050 1 405 47 67 TYR HE2 H 6.683 0.050 1 406 47 67 TYR CA C 57.454 0.029 1 407 47 67 TYR CB C 42.225 0.050 1 408 47 67 TYR CD1 C 132.697 0.011 1 409 47 67 TYR CE1 C 117.826 0.050 1 410 47 67 TYR N N 119.994 0.050 1 411 48 68 TYR H H 8.776 0.050 1 412 48 68 TYR HA H 4.612 0.050 1 413 48 68 TYR HB2 H 2.809 0.009 2 414 48 68 TYR HB3 H 2.642 0.050 2 415 48 68 TYR HD1 H 6.810 0.001 1 416 48 68 TYR HD2 H 6.810 0.001 1 417 48 68 TYR HE1 H 6.721 0.008 1 418 48 68 TYR HE2 H 6.721 0.008 1 419 48 68 TYR CA C 57.524 0.050 1 420 48 68 TYR CB C 40.536 0.051 1 421 48 68 TYR CD1 C 133.587 0.050 1 422 48 68 TYR CE1 C 117.879 0.050 1 423 48 68 TYR N N 120.591 0.050 1 424 49 69 GLY H H 8.967 0.050 1 425 49 69 GLY HA2 H 5.095 0.001 2 426 49 69 GLY HA3 H 3.596 0.050 2 427 49 69 GLY CA C 44.810 0.011 1 428 49 69 GLY N N 109.869 0.050 1 429 50 70 PHE H H 9.379 0.050 1 430 50 70 PHE HA H 5.234 0.001 1 431 50 70 PHE HB2 H 2.519 0.001 2 432 50 70 PHE HB3 H 3.211 0.008 2 433 50 70 PHE HD1 H 7.074 0.009 1 434 50 70 PHE HD2 H 7.074 0.009 1 435 50 70 PHE HE1 H 7.329 0.007 1 436 50 70 PHE HE2 H 7.329 0.007 1 437 50 70 PHE HZ H 7.274 0.001 1 438 50 70 PHE CA C 57.692 0.019 1 439 50 70 PHE CB C 42.847 0.007 1 440 50 70 PHE CD1 C 131.204 0.046 1 441 50 70 PHE CE1 C 131.563 0.042 1 442 50 70 PHE CZ C 130.247 0.050 1 443 50 70 PHE N N 129.100 0.050 1 444 51 71 SER H H 9.141 0.050 1 445 51 71 SER HA H 5.553 0.002 1 446 51 71 SER HB2 H 3.813 0.003 2 447 51 71 SER HB3 H 3.745 0.050 2 448 51 71 SER CA C 57.234 0.050 1 449 51 71 SER CB C 67.174 0.018 1 450 51 71 SER N N 117.250 0.050 1 451 52 72 PHE H H 9.104 0.050 1 452 52 72 PHE HA H 5.211 0.003 1 453 52 72 PHE HB2 H 3.258 0.003 2 454 52 72 PHE HB3 H 2.942 0.005 2 455 52 72 PHE HD1 H 7.006 0.005 1 456 52 72 PHE HD2 H 7.006 0.005 1 457 52 72 PHE HE1 H 6.956 0.005 1 458 52 72 PHE HE2 H 6.956 0.005 1 459 52 72 PHE HZ H 6.774 0.001 1 460 52 72 PHE CA C 57.260 0.050 1 461 52 72 PHE CB C 41.880 0.041 1 462 52 72 PHE CD1 C 132.193 0.023 1 463 52 72 PHE CE1 C 133.261 0.050 1 464 52 72 PHE CZ C 129.675 0.050 1 465 52 72 PHE N N 123.862 0.050 1 466 53 73 PHE H H 8.586 0.050 1 467 53 73 PHE HA H 5.416 0.003 1 468 53 73 PHE HB2 H 2.663 0.050 2 469 53 73 PHE HB3 H 2.462 0.004 2 470 53 73 PHE HD1 H 6.708 0.003 1 471 53 73 PHE HD2 H 6.708 0.003 1 472 53 73 PHE HE1 H 6.952 0.005 1 473 53 73 PHE HE2 H 6.952 0.005 1 474 53 73 PHE HZ H 7.055 0.001 1 475 53 73 PHE CA C 55.376 0.050 1 476 53 73 PHE CB C 43.622 0.050 1 477 53 73 PHE CD1 C 131.982 0.038 1 478 53 73 PHE CE1 C 131.061 0.050 1 479 53 73 PHE CZ C 129.638 0.034 1 480 53 73 PHE N N 127.380 0.050 1 481 54 74 ARG H H 8.543 0.050 1 482 54 74 ARG HA H 5.007 0.007 1 483 54 74 ARG HB2 H 1.972 0.008 2 484 54 74 ARG HB3 H 1.912 0.012 2 485 54 74 ARG HD2 H 2.957 0.002 2 486 54 74 ARG HD3 H 2.867 0.005 2 487 54 74 ARG HE H 8.357 0.003 1 488 54 74 ARG CA C 56.421 0.074 1 489 54 74 ARG CB C 33.541 0.027 1 490 54 74 ARG CD C 44.579 0.074 1 491 54 74 ARG N N 116.234 0.050 1 492 54 74 ARG NE N 88.817 0.037 1 493 55 75 HIS H H 9.414 0.009 1 494 55 75 HIS HA H 4.058 0.003 1 495 55 75 HIS HB2 H 3.584 0.001 2 496 55 75 HIS HB3 H 3.288 0.001 2 497 55 75 HIS HD2 H 6.959 0.006 1 498 55 75 HIS HE1 H 8.234 0.006 1 499 55 75 HIS CA C 58.347 0.050 1 500 55 75 HIS CB C 26.987 0.018 1 501 55 75 HIS CD2 C 126.048 0.048 1 502 55 75 HIS CE1 C 140.169 0.016 1 503 55 75 HIS N N 127.335 0.050 1 504 56 76 GLY H H 8.856 0.050 1 505 56 76 GLY HA2 H 3.986 0.050 2 506 56 76 GLY HA3 H 3.478 0.050 2 507 56 76 GLY CA C 45.920 0.050 1 508 56 76 GLY N N 103.038 0.050 1 509 57 77 ASN H H 7.904 0.050 1 510 57 77 ASN HA H 5.095 0.050 1 511 57 77 ASN HB2 H 2.724 0.003 2 512 57 77 ASN HB3 H 2.690 0.001 2 513 57 77 ASN HD21 H 7.385 0.050 2 514 57 77 ASN HD22 H 6.921 0.050 2 515 57 77 ASN CA C 51.806 0.050 1 516 57 77 ASN CB C 41.439 0.017 1 517 57 77 ASN N N 118.406 0.050 1 518 57 77 ASN ND2 N 114.049 0.002 1 519 58 78 ILE H H 8.812 0.050 1 520 58 78 ILE HA H 3.811 0.008 1 521 58 78 ILE HB H 1.701 0.004 1 522 58 78 ILE HG12 H 1.396 0.050 2 523 58 78 ILE HG13 H 0.761 0.002 2 524 58 78 ILE HG2 H 0.812 0.050 1 525 58 78 ILE HD1 H 0.675 0.050 1 526 58 78 ILE CA C 62.846 0.020 1 527 58 78 ILE CB C 37.852 0.024 1 528 58 78 ILE CG1 C 28.840 0.004 1 529 58 78 ILE CG2 C 17.819 0.050 1 530 58 78 ILE CD1 C 13.006 0.050 1 531 58 78 ILE N N 124.212 0.050 1 532 59 79 VAL H H 9.246 0.001 1 533 59 79 VAL HA H 4.130 0.009 1 534 59 79 VAL HB H 2.064 0.001 1 535 59 79 VAL HG1 H 0.927 0.001 2 536 59 79 VAL HG2 H 1.110 0.003 2 537 59 79 VAL CA C 63.082 0.024 1 538 59 79 VAL CB C 33.883 0.006 1 539 59 79 VAL CG1 C 22.535 0.002 1 540 59 79 VAL CG2 C 22.051 0.024 1 541 59 79 VAL N N 127.409 0.050 1 542 60 80 ALA H H 7.674 0.050 1 543 60 80 ALA HA H 4.763 0.006 1 544 60 80 ALA HB H 1.310 0.001 1 545 60 80 ALA CA C 51.540 0.050 1 546 60 80 ALA CB C 23.538 0.004 1 547 60 80 ALA N N 118.263 0.050 1 548 61 81 TYR H H 8.142 0.003 1 549 61 81 TYR HA H 5.713 0.003 1 550 61 81 TYR HB2 H 2.668 0.003 2 551 61 81 TYR HB3 H 2.941 0.004 2 552 61 81 TYR HD1 H 6.947 0.003 1 553 61 81 TYR HD2 H 6.947 0.003 1 554 61 81 TYR HE1 H 6.614 0.003 1 555 61 81 TYR HE2 H 6.614 0.003 1 556 61 81 TYR CA C 56.623 0.002 1 557 61 81 TYR CB C 43.062 0.002 1 558 61 81 TYR CD1 C 133.264 0.031 1 559 61 81 TYR CE1 C 117.891 0.050 1 560 61 81 TYR N N 121.658 0.050 1 561 62 82 GLY H H 8.444 0.003 1 562 62 82 GLY HA2 H 4.223 0.002 2 563 62 82 GLY HA3 H 3.842 0.050 2 564 62 82 GLY CA C 45.355 0.050 1 565 62 82 GLY N N 111.644 0.050 1 566 63 83 LYS H H 8.187 0.050 1 567 63 83 LYS HA H 5.899 0.008 1 568 63 83 LYS HB2 H 1.687 0.050 1 569 63 83 LYS HB3 H 1.687 0.050 1 570 63 83 LYS HG2 H 1.273 0.050 2 571 63 83 LYS HG3 H 1.180 0.002 2 572 63 83 LYS HD2 H 1.500 0.004 1 573 63 83 LYS HD3 H 1.500 0.004 1 574 63 83 LYS CA C 54.687 0.050 1 575 63 83 LYS CB C 36.127 0.015 1 576 63 83 LYS CG C 25.297 0.002 1 577 63 83 LYS CD C 29.646 0.008 1 578 63 83 LYS N N 123.439 0.050 1 579 64 84 SER H H 8.707 0.050 1 580 64 84 SER HA H 4.847 0.050 1 581 64 84 SER HB2 H 3.969 0.050 1 582 64 84 SER HB3 H 3.969 0.050 1 583 64 84 SER CA C 57.347 0.050 1 584 64 84 SER CB C 63.454 0.050 1 585 64 84 SER N N 116.544 0.050 1 586 66 86 LYS H H 8.357 0.050 1 587 66 86 LYS HA H 4.737 0.050 1 588 66 86 LYS HB2 H 1.799 0.050 2 589 66 86 LYS HB3 H 1.955 0.050 2 590 66 86 LYS CA C 54.439 0.050 1 591 66 86 LYS CB C 34.228 0.021 1 592 66 86 LYS N N 117.650 0.050 1 593 67 87 VAL H H 8.369 0.050 1 594 67 87 VAL HA H 3.195 0.050 1 595 67 87 VAL HB H 0.959 0.050 1 596 67 87 VAL HG1 H 0.738 0.050 2 597 67 87 VAL HG2 H 0.490 0.050 2 598 67 87 VAL CA C 66.820 0.050 1 599 67 87 VAL CB C 31.133 0.050 1 600 67 87 VAL CG1 C 20.027 0.050 1 601 67 87 VAL CG2 C 22.497 0.050 1 602 67 87 VAL N N 128.165 0.050 1 603 68 88 ALA H H 8.494 0.050 1 604 68 88 ALA HA H 3.912 0.050 1 605 68 88 ALA HB H 1.277 0.001 1 606 68 88 ALA CA C 55.023 0.005 1 607 68 88 ALA CB C 18.432 0.007 1 608 68 88 ALA N N 120.303 0.050 1 609 69 89 ASN H H 6.842 0.050 1 610 69 89 ASN HA H 4.528 0.002 1 611 69 89 ASN HB2 H 2.899 0.001 2 612 69 89 ASN HB3 H 3.088 0.001 2 613 69 89 ASN HD21 H 7.518 0.050 2 614 69 89 ASN HD22 H 7.072 0.050 2 615 69 89 ASN CA C 55.512 0.050 1 616 69 89 ASN CB C 38.298 0.003 1 617 69 89 ASN N N 115.702 0.050 1 618 69 89 ASN ND2 N 112.034 0.021 1 619 70 90 ALA H H 7.918 0.050 1 620 70 90 ALA HA H 3.717 0.001 1 621 70 90 ALA HB H 1.683 0.050 1 622 70 90 ALA CA C 56.074 0.011 1 623 70 90 ALA CB C 19.107 0.005 1 624 70 90 ALA N N 123.095 0.050 1 625 71 91 LYS H H 7.629 0.050 1 626 71 91 LYS HA H 3.158 0.005 1 627 71 91 LYS HB2 H 1.360 0.001 2 628 71 91 LYS HB3 H 0.954 0.001 2 629 71 91 LYS HG2 H 0.618 0.050 2 630 71 91 LYS HG3 H 0.434 0.001 2 631 71 91 LYS HD2 H 1.183 0.002 1 632 71 91 LYS HD3 H 1.183 0.002 1 633 71 91 LYS HE2 H 2.463 0.003 1 634 71 91 LYS HE3 H 2.463 0.003 1 635 71 91 LYS CA C 59.806 0.005 1 636 71 91 LYS CB C 32.198 0.006 1 637 71 91 LYS CG C 25.312 0.004 1 638 71 91 LYS CD C 29.039 0.012 1 639 71 91 LYS CE C 41.859 0.015 1 640 71 91 LYS N N 116.232 0.050 1 641 72 92 TYR H H 7.725 0.003 1 642 72 92 TYR HA H 3.924 0.007 1 643 72 92 TYR HB2 H 3.162 0.001 1 644 72 92 TYR HB3 H 3.162 0.001 1 645 72 92 TYR HD1 H 7.008 0.005 1 646 72 92 TYR HD2 H 7.008 0.005 1 647 72 92 TYR HE1 H 6.691 0.007 1 648 72 92 TYR HE2 H 6.691 0.007 1 649 72 92 TYR CA C 62.156 0.010 1 650 72 92 TYR CB C 38.600 0.019 1 651 72 92 TYR CD1 C 133.276 0.026 1 652 72 92 TYR CE1 C 118.231 0.138 1 653 72 92 TYR N N 119.677 0.050 1 654 73 93 ILE H H 8.304 0.050 1 655 73 93 ILE HA H 3.508 0.001 1 656 73 93 ILE HB H 1.697 0.005 1 657 73 93 ILE HG12 H 1.994 0.001 1 658 73 93 ILE HG13 H 1.994 0.001 1 659 73 93 ILE HG2 H 1.065 0.002 1 660 73 93 ILE HD1 H 0.912 0.001 1 661 73 93 ILE CA C 65.464 0.050 1 662 73 93 ILE CB C 39.029 0.041 1 663 73 93 ILE CG1 C 29.544 0.006 1 664 73 93 ILE CG2 C 18.049 0.050 1 665 73 93 ILE CD1 C 14.337 0.050 1 666 73 93 ILE N N 119.856 0.050 1 667 74 94 MET H H 7.583 0.002 1 668 74 94 MET HA H 3.502 0.007 1 669 74 94 MET HB2 H 2.393 0.050 2 670 74 94 MET HB3 H 2.165 0.002 2 671 74 94 MET HG2 H 1.571 0.003 1 672 74 94 MET HG3 H 1.571 0.003 1 673 74 94 MET HE H 1.937 0.001 1 674 74 94 MET CA C 60.628 0.050 1 675 74 94 MET CB C 32.088 0.047 1 676 74 94 MET CG C 30.113 0.001 1 677 74 94 MET CE C 17.400 0.050 1 678 74 94 MET N N 119.269 0.011 1 679 75 95 LYS H H 8.351 0.002 1 680 75 95 LYS HA H 3.506 0.003 1 681 75 95 LYS HB2 H 1.799 0.050 2 682 75 95 LYS HB3 H 1.957 0.050 2 683 75 95 LYS HD2 H 1.608 0.050 1 684 75 95 LYS HD3 H 1.608 0.050 1 685 75 95 LYS HE2 H 2.738 0.050 1 686 75 95 LYS HE3 H 2.738 0.050 1 687 75 95 LYS CA C 60.864 0.050 1 688 75 95 LYS CB C 34.258 0.018 1 689 75 95 LYS CE C 42.069 0.050 1 690 75 95 LYS N N 118.226 0.002 1 691 76 96 GLN H H 8.281 0.002 1 692 76 96 GLN HA H 3.754 0.002 1 693 76 96 GLN HB2 H 1.976 0.002 2 694 76 96 GLN HB3 H 1.911 0.002 2 695 76 96 GLN HG2 H 1.959 0.001 2 696 76 96 GLN HG3 H 1.800 0.050 2 697 76 96 GLN HE21 H 6.830 0.050 2 698 76 96 GLN HE22 H 6.676 0.050 2 699 76 96 GLN CA C 58.486 0.050 1 700 76 96 GLN CB C 28.824 0.005 1 701 76 96 GLN CG C 34.280 0.017 1 702 76 96 GLN N N 119.141 0.005 1 703 76 96 GLN NE2 N 112.667 0.010 1 704 77 97 ARG H H 7.746 0.002 1 705 77 97 ARG HA H 4.057 0.002 1 706 77 97 ARG HB2 H 1.985 0.050 1 707 77 97 ARG HB3 H 1.985 0.050 1 708 77 97 ARG HG2 H 1.869 0.002 2 709 77 97 ARG HG3 H 1.827 0.002 2 710 77 97 ARG HD2 H 3.288 0.050 2 711 77 97 ARG HD3 H 3.245 0.050 2 712 77 97 ARG CA C 58.752 0.050 1 713 77 97 ARG CB C 29.459 0.001 1 714 77 97 ARG CG C 27.772 0.043 1 715 77 97 ARG CD C 43.234 0.004 1 716 77 97 ARG N N 120.413 0.005 1 717 78 98 LEU H H 8.198 0.001 1 718 78 98 LEU HA H 3.737 0.050 1 719 78 98 LEU HB2 H 1.553 0.050 2 720 78 98 LEU HB3 H 1.264 0.002 2 721 78 98 LEU HG H 1.332 0.003 1 722 78 98 LEU HD1 H 0.353 0.002 2 723 78 98 LEU HD2 H 0.247 0.005 2 724 78 98 LEU CA C 58.010 0.050 1 725 78 98 LEU CB C 42.677 0.012 1 726 78 98 LEU CG C 26.137 0.022 1 727 78 98 LEU CD1 C 24.566 0.050 1 728 78 98 LEU CD2 C 24.018 0.050 1 729 78 98 LEU N N 120.900 0.003 1 730 79 99 LEU H H 8.216 0.003 1 731 79 99 LEU HA H 3.766 0.001 1 732 79 99 LEU HB2 H 1.760 0.002 2 733 79 99 LEU HB3 H 1.440 0.001 2 734 79 99 LEU HG H 1.449 0.007 1 735 79 99 LEU HD1 H 0.797 0.050 2 736 79 99 LEU HD2 H 0.817 0.050 2 737 79 99 LEU CA C 58.220 0.050 1 738 79 99 LEU CB C 41.972 0.008 1 739 79 99 LEU CG C 27.044 0.008 1 740 79 99 LEU CD1 C 25.604 0.050 1 741 79 99 LEU CD2 C 24.249 0.050 1 742 79 99 LEU N N 118.729 0.017 1 743 80 100 LYS H H 7.286 0.001 1 744 80 100 LYS HA H 4.003 0.001 1 745 80 100 LYS HB2 H 1.892 0.005 2 746 80 100 LYS HB3 H 1.810 0.001 2 747 80 100 LYS HG2 H 1.413 0.050 1 748 80 100 LYS HG3 H 1.413 0.050 1 749 80 100 LYS HD2 H 1.696 0.050 2 750 80 100 LYS HD3 H 1.586 0.050 2 751 80 100 LYS HE2 H 2.936 0.001 1 752 80 100 LYS HE3 H 2.936 0.001 1 753 80 100 LYS CA C 58.752 0.007 1 754 80 100 LYS CB C 32.147 0.051 1 755 80 100 LYS CG C 24.698 0.001 1 756 80 100 LYS CD C 28.613 0.001 1 757 80 100 LYS CE C 42.406 0.050 1 758 80 100 LYS N N 118.843 0.011 1 759 81 101 LEU H H 7.577 0.050 1 760 81 101 LEU HA H 4.037 0.004 1 761 81 101 LEU HB2 H 1.994 0.050 2 762 81 101 LEU HB3 H 1.155 0.001 2 763 81 101 LEU HG H 1.866 0.001 1 764 81 101 LEU HD1 H 0.922 0.002 2 765 81 101 LEU HD2 H 0.827 0.001 2 766 81 101 LEU CA C 58.056 0.018 1 767 81 101 LEU CB C 43.150 0.003 1 768 81 101 LEU CG C 27.014 0.011 1 769 81 101 LEU CD1 C 23.330 0.050 1 770 81 101 LEU CD2 C 27.698 0.050 1 771 81 101 LEU N N 117.159 0.050 1 772 82 102 LEU H H 8.002 0.004 1 773 82 102 LEU HA H 3.857 0.003 1 774 82 102 LEU HB2 H 1.747 0.050 2 775 82 102 LEU HB3 H 1.276 0.050 2 776 82 102 LEU HG H 1.438 0.001 1 777 82 102 LEU HD1 H 0.666 0.011 2 778 82 102 LEU HD2 H 0.700 0.008 2 779 82 102 LEU CA C 58.241 0.003 1 780 82 102 LEU CB C 41.953 0.008 1 781 82 102 LEU CG C 26.955 0.008 1 782 82 102 LEU CD1 C 25.673 0.050 1 783 82 102 LEU CD2 C 24.745 0.050 1 784 82 102 LEU N N 118.880 0.027 1 785 83 103 GLU H H 8.708 0.002 1 786 83 103 GLU HA H 3.845 0.002 1 787 83 103 GLU HB2 H 2.082 0.003 1 788 83 103 GLU HB3 H 2.082 0.003 1 789 83 103 GLU HG2 H 2.368 0.002 2 790 83 103 GLU HG3 H 2.119 0.050 2 791 83 103 GLU CA C 59.738 0.035 1 792 83 103 GLU CB C 29.684 0.001 1 793 83 103 GLU CG C 36.973 0.002 1 794 83 103 GLU N N 122.154 0.004 1 795 84 104 ASP H H 8.014 0.003 1 796 84 104 ASP HA H 4.498 0.002 1 797 84 104 ASP HB2 H 2.671 0.001 2 798 84 104 ASP HB3 H 2.640 0.009 2 799 84 104 ASP CA C 54.689 0.050 1 800 84 104 ASP CB C 40.579 0.013 1 801 84 104 ASP N N 117.157 0.011 1 802 85 105 LYS H H 8.027 0.004 1 803 85 105 LYS HA H 3.583 0.002 1 804 85 105 LYS HG2 H 1.235 0.002 2 805 85 105 LYS HG3 H 1.325 0.050 2 806 85 105 LYS HD2 H 1.892 0.004 2 807 85 105 LYS HD3 H 1.719 0.002 2 808 85 105 LYS HE2 H 2.920 0.002 1 809 85 105 LYS HE3 H 2.920 0.002 1 810 85 105 LYS CA C 56.856 0.016 1 811 85 105 LYS CG C 25.454 0.004 1 812 85 105 LYS CD C 29.685 0.027 1 813 85 105 LYS N N 120.117 0.013 1 814 86 106 SER H H 8.238 0.003 1 815 86 106 SER HA H 4.118 0.005 1 816 86 106 SER HB2 H 4.032 0.006 2 817 86 106 SER HB3 H 3.591 0.002 2 818 86 106 SER CA C 59.593 0.041 1 819 86 106 SER CB C 64.361 0.050 1 820 86 106 SER N N 110.691 0.012 1 821 87 107 ASN HA H 4.453 0.002 1 822 87 107 ASN HB2 H 2.861 0.006 2 823 87 107 ASN HB3 H 2.772 0.002 2 824 87 107 ASN HD21 H 7.583 0.001 2 825 87 107 ASN HD22 H 6.916 0.001 2 826 87 107 ASN CA C 55.641 0.020 1 827 87 107 ASN CB C 38.522 0.021 1 828 87 107 ASN ND2 N 112.705 0.022 1 829 88 108 LEU H H 8.315 0.004 1 830 88 108 LEU HA H 4.181 0.004 1 831 88 108 LEU HB2 H 1.724 0.003 2 832 88 108 LEU HB3 H 1.493 0.050 2 833 88 108 LEU HG H 1.631 0.001 1 834 88 108 LEU HD1 H 0.840 0.004 2 835 88 108 LEU HD2 H 0.910 0.007 2 836 88 108 LEU CA C 57.150 0.050 1 837 88 108 LEU CB C 42.098 0.008 1 838 88 108 LEU CG C 27.343 0.007 1 839 88 108 LEU CD1 C 23.080 0.050 1 840 88 108 LEU CD2 C 25.279 0.050 1 841 88 108 LEU N N 118.582 0.016 1 842 89 109 LEU H H 7.038 0.004 1 843 89 109 LEU HA H 4.601 0.006 1 844 89 109 LEU HB2 H 1.201 0.050 2 845 89 109 LEU HB3 H 1.635 0.003 2 846 89 109 LEU HG H 1.290 0.050 1 847 89 109 LEU HD1 H 0.719 0.005 2 848 89 109 LEU HD2 H 0.575 0.004 2 849 89 109 LEU CA C 55.089 0.050 1 850 89 109 LEU CB C 45.489 0.038 1 851 89 109 LEU CG C 26.985 0.050 1 852 89 109 LEU CD1 C 23.485 0.005 1 853 89 109 LEU CD2 C 25.495 0.050 1 854 89 109 LEU N N 113.431 0.010 1 855 90 110 LEU H H 7.676 0.002 1 856 90 110 LEU HA H 4.007 0.006 1 857 90 110 LEU HB2 H 1.700 0.003 2 858 90 110 LEU HB3 H 1.414 0.002 2 859 90 110 LEU HG H 1.274 0.006 1 860 90 110 LEU HD1 H 0.714 0.050 2 861 90 110 LEU HD2 H 0.565 0.050 2 862 90 110 LEU CA C 55.140 0.016 1 863 90 110 LEU CB C 41.899 0.030 1 864 90 110 LEU CG C 27.652 0.050 1 865 90 110 LEU CD1 C 25.481 0.050 1 866 90 110 LEU CD2 C 22.153 0.050 1 867 90 110 LEU N N 114.731 0.014 1 868 91 111 TYR H H 6.962 0.002 1 869 91 111 TYR HA H 4.372 0.003 1 870 91 111 TYR HB2 H 3.400 0.003 2 871 91 111 TYR HB3 H 2.954 0.007 2 872 91 111 TYR HD1 H 6.990 0.004 1 873 91 111 TYR HD2 H 6.990 0.004 1 874 91 111 TYR HE1 H 6.518 0.007 1 875 91 111 TYR HE2 H 6.518 0.007 1 876 91 111 TYR CA C 57.500 0.010 1 877 91 111 TYR CB C 37.125 0.008 1 878 91 111 TYR CD1 C 134.391 0.052 1 879 91 111 TYR CE1 C 117.562 0.028 1 880 91 111 TYR N N 116.444 0.019 1 881 92 112 SER H H 8.813 0.003 1 882 92 112 SER HA H 4.557 0.009 1 883 92 112 SER HB2 H 3.931 0.008 2 884 92 112 SER HB3 H 3.866 0.002 2 885 92 112 SER CA C 58.324 0.050 1 886 92 112 SER CB C 63.463 0.006 1 887 92 112 SER N N 117.257 0.012 1 888 93 113 CYS H H 8.327 0.005 1 889 93 113 CYS HA H 5.128 0.008 1 890 93 113 CYS HB2 H 3.077 0.010 2 891 93 113 CYS HB3 H 2.511 0.005 2 892 93 113 CYS CA C 56.880 0.012 1 893 93 113 CYS CB C 33.145 0.030 1 894 93 113 CYS N N 123.978 0.012 1 895 94 114 ASN H H 8.412 0.050 1 896 94 114 ASN HA H 4.950 0.007 1 897 94 114 ASN HB2 H 2.908 0.001 1 898 94 114 ASN HB3 H 2.908 0.001 1 899 94 114 ASN HD21 H 7.487 0.001 2 900 94 114 ASN HD22 H 6.837 0.050 2 901 94 114 ASN CA C 52.598 0.031 1 902 94 114 ASN CB C 38.904 0.005 1 903 94 114 ASN N N 115.016 0.050 1 904 94 114 ASN ND2 N 111.537 0.003 1 905 95 115 CYS H H 9.001 0.002 1 906 95 115 CYS HA H 4.031 0.003 1 907 95 115 CYS HB2 H 3.036 0.008 1 908 95 115 CYS HB3 H 3.036 0.008 1 909 95 115 CYS CA C 66.193 0.023 1 910 95 115 CYS CB C 29.563 0.011 1 911 95 115 CYS N N 123.381 0.019 1 912 96 116 LYS H H 8.427 0.002 1 913 96 116 LYS HA H 4.045 0.001 1 914 96 116 LYS HB2 H 1.511 0.003 2 915 96 116 LYS HB3 H 1.603 0.005 2 916 96 116 LYS HG2 H 1.014 0.002 2 917 96 116 LYS HG3 H 0.862 0.006 2 918 96 116 LYS HD2 H 1.481 0.002 1 919 96 116 LYS HD3 H 1.481 0.002 1 920 96 116 LYS HE2 H 2.815 0.001 1 921 96 116 LYS HE3 H 2.815 0.001 1 922 96 116 LYS CA C 58.108 0.004 1 923 96 116 LYS CB C 32.249 0.014 1 924 96 116 LYS CG C 24.058 0.011 1 925 96 116 LYS CD C 29.356 0.050 1 926 96 116 LYS CE C 42.098 0.050 1 927 96 116 LYS N N 117.428 0.050 1 928 97 117 PHE H H 7.848 0.050 1 929 97 117 PHE HA H 4.678 0.008 1 930 97 117 PHE HB2 H 3.296 0.050 2 931 97 117 PHE HB3 H 2.957 0.050 2 932 97 117 PHE HD1 H 7.222 0.005 1 933 97 117 PHE HD2 H 7.222 0.005 1 934 97 117 PHE HE1 H 7.329 0.011 1 935 97 117 PHE HE2 H 7.329 0.011 1 936 97 117 PHE HZ H 7.244 0.007 1 937 97 117 PHE CA C 57.550 0.050 1 938 97 117 PHE CB C 39.066 0.004 1 939 97 117 PHE CD1 C 131.614 0.050 1 940 97 117 PHE CE1 C 131.605 0.050 1 941 97 117 PHE CZ C 129.814 0.050 1 942 97 117 PHE N N 118.169 0.050 1 943 98 118 SER H H 7.843 0.002 1 944 98 118 SER HA H 4.396 0.002 1 945 98 118 SER HB2 H 3.833 0.014 1 946 98 118 SER HB3 H 3.833 0.014 1 947 98 118 SER CA C 58.645 0.050 1 948 98 118 SER CB C 64.007 0.050 1 949 98 118 SER N N 115.878 0.006 1 950 99 119 LYS H H 8.071 0.050 1 951 99 119 LYS HA H 4.279 0.004 1 952 99 119 LYS HB2 H 1.702 0.050 2 953 99 119 LYS HB3 H 1.804 0.002 2 954 99 119 LYS HG2 H 1.414 0.003 1 955 99 119 LYS HG3 H 1.414 0.003 1 956 99 119 LYS HD2 H 1.600 0.001 1 957 99 119 LYS HD3 H 1.600 0.001 1 958 99 119 LYS HE2 H 2.909 0.026 1 959 99 119 LYS HE3 H 2.909 0.026 1 960 99 119 LYS CA C 56.539 0.200 1 961 99 119 LYS CB C 33.103 0.005 1 962 99 119 LYS CG C 24.833 0.021 1 963 99 119 LYS CD C 29.091 0.200 1 964 99 119 LYS CE C 42.217 0.200 1 965 99 119 LYS N N 123.221 0.050 1 966 100 120 LYS H H 8.096 0.050 1 967 100 120 LYS HA H 4.210 0.050 1 968 100 120 LYS HB2 H 1.701 0.050 1 969 100 120 LYS HB3 H 1.701 0.050 1 970 100 120 LYS HG2 H 1.328 0.050 1 971 100 120 LYS HG3 H 1.328 0.050 1 972 100 120 LYS HD2 H 1.674 0.050 1 973 100 120 LYS HD3 H 1.674 0.050 1 974 100 120 LYS HE2 H 3.090 0.050 1 975 100 120 LYS HE3 H 3.090 0.050 1 976 100 120 LYS CA C 56.522 0.200 1 977 100 120 LYS CB C 33.110 0.200 1 978 100 120 LYS CG C 24.924 0.200 1 979 100 120 LYS CD C 29.342 0.200 1 980 100 120 LYS CE C 43.465 0.200 1 981 100 120 LYS N N 123.448 0.050 1 982 101 121 LYS H H 7.918 0.050 1 983 101 121 LYS HA H 4.248 0.050 1 984 101 121 LYS HB2 H 1.743 0.050 1 985 101 121 LYS HB3 H 1.743 0.050 1 986 101 121 LYS HG2 H 1.380 0.050 1 987 101 121 LYS HG3 H 1.380 0.050 1 988 101 121 LYS HD2 H 1.606 0.050 1 989 101 121 LYS HD3 H 1.606 0.050 1 990 101 121 LYS HE2 H 2.912 0.050 1 991 101 121 LYS HE3 H 2.912 0.050 1 992 101 121 LYS CA C 56.484 0.200 1 993 101 121 LYS CB C 33.214 0.200 1 994 101 121 LYS CG C 24.874 0.200 1 995 101 121 LYS CD C 29.327 0.200 1 996 101 121 LYS CE C 42.230 0.200 1 997 101 121 LYS N N 128.126 0.200 1 stop_ save_