data_19959 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for binding of Pan3 to Pan2 and its function in mRNA recruitment and deadenylation ; _BMRB_accession_number 19959 _BMRB_flat_file_name bmr19959.str _Entry_type original _Submission_date 2014-05-08 _Accession_date 2014-05-08 _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 Wolf J. . . 2 Valkov E. . . 3 Allen Mark D. . 4 Meineke B. . . 5 Gordiyenko Y. . . 6 Mclaughlin S. H. . 7 Olsen T. M. . 8 Robinson C. V. . 9 Bycroft M. . . 10 Stewart M. . . 11 Passmore L. A. . 12 Olsen S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 255 "13C chemical shifts" 121 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-20 original author . stop_ _Original_release_date 2014-05-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for binding of Pan3 to Pan2 and its function in mRNA recruitment and deadenylation' _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 Wolf J. . . 2 Valkov E. . . 3 Allen Mark D. . 4 Meineke B. . . 5 Gordiyenko Y. . . 6 Mclaughlin S. H. . 7 Olsen T. M. . 8 Robinson C. V. . 9 Bycroft M. . . 10 Stewart M. . . 11 Passmore L. A. . stop_ _Journal_abbreviation 'To Be Published' _Journal_name_full 'To Be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'Structural basis for binding of Pan3 to Pan2 and its function in mRNA recruitment and deadenylation' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUN' $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN 'ZINC ION' $entity_ZN stop_ _System_molecular_weight 4781.6165 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN _Molecular_mass 4715.2286 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; MDKINPDWAKDIPCRNITIY GYCKKEKEGCPFKHSDNTTA T ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 LYS 4 ILE 5 ASN 6 PRO 7 ASP 8 TRP 9 ALA 10 LYS 11 ASP 12 ILE 13 PRO 14 CYS 15 ARG 16 ASN 17 ILE 18 THR 19 ILE 20 TYR 21 GLY 22 TYR 23 CYS 24 LYS 25 LYS 26 GLU 27 LYS 28 GLU 29 GLY 30 CYS 31 PRO 32 PHE 33 LYS 34 HIS 35 SER 36 ASP 37 ASN 38 THR 39 THR 40 ALA 41 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4CYK "Structural Basis For Binding Of Pan3 To Pan2 And Its Function In Mrna Recruitment And Deadenylation" 100.00 41 100.00 100.00 1.96e-21 DBJ GAA24697 "K7_Pan3p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 679 100.00 100.00 1.50e-20 EMBL CAA81860 "PAN3 [Saccharomyces cerevisiae]" 100.00 679 100.00 100.00 1.37e-20 EMBL CAY81058 "Pan3p [Saccharomyces cerevisiae EC1118]" 100.00 679 100.00 100.00 1.41e-20 GB AHY76216 "Pan3p [Saccharomyces cerevisiae YJM993]" 100.00 679 100.00 100.00 1.41e-20 GB AJP40010 "Pan3p [Saccharomyces cerevisiae YJM1078]" 100.00 679 100.00 100.00 1.41e-20 GB AJS30208 "Pan3p [Saccharomyces cerevisiae YJM189]" 100.00 679 100.00 100.00 1.41e-20 GB AJS30509 "Pan3p [Saccharomyces cerevisiae YJM193]" 100.00 679 100.00 100.00 1.41e-20 GB AJS30808 "Pan3p [Saccharomyces cerevisiae YJM195]" 100.00 679 100.00 100.00 1.37e-20 REF NP_012900 "Pan3p [Saccharomyces cerevisiae S288c]" 100.00 679 100.00 100.00 1.37e-20 SP P36102 "RecName: Full=PAB-dependent poly(A)-specific ribonuclease subunit PAN3; AltName: Full=PAB1P-dependent poly(A)-nuclease; AltName" 100.00 679 100.00 100.00 1.37e-20 TPG DAA09129 "TPA: Pan3p [Saccharomyces cerevisiae S288c]" 100.00 679 100.00 100.00 1.37e-20 stop_ 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 $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN 'recombinant technology' 'ESCHERICHIA COLI B41' ESCHERICHIA "COLI B41" 41 pRSETA pHLTV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 1.5mM loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN 1.5 mM '[U-13C; U-15N]' Tris 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details 'Refinement details can be found in the JRNL citation above.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [7.0], temp [293], pressure [0.0], ionStrength [100.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100.000 . mM pH 7.000 . pH pressure 1 . atm temperature 293.000 . 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 Dioxane N 15 'urea amide' ppm 77.5 external indirect . . . 1 TSP C 13 'methyl carbons' ppm 0.0 external indirect . . . 1 TSP H 1 'methyl protons' ppm 0.0 external indirect . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4cyk/ebi/dep.final_4cyk_01-05-14.data.csh' loop_ _Software_label $CNS stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUN' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.527 0.01 1 2 1 1 MET HA H 4.466 0.01 1 3 1 1 MET HB2 H 1.960 0.01 2 4 1 1 MET HB3 H 2.081 0.01 2 5 1 1 MET HG2 H 2.579 0.01 2 6 1 1 MET HG3 H 2.478 0.01 2 7 1 1 MET HE H 1.819 0.01 1 8 1 1 MET C C 175.190 0.10 1 9 1 1 MET CA C 55.540 0.10 1 10 1 1 MET CB C 32.200 0.10 1 11 2 2 ASP H H 8.132 0.01 1 12 2 2 ASP HA H 4.486 0.01 1 13 2 2 ASP HB2 H 2.621 0.01 2 14 2 2 ASP HB3 H 2.546 0.01 2 15 2 2 ASP C C 175.100 0.10 1 16 2 2 ASP CA C 54.490 0.10 1 17 2 2 ASP CB C 40.860 0.10 1 18 2 2 ASP N N 120.620 0.10 1 19 3 3 LYS H H 8.066 0.01 1 20 3 3 LYS HA H 4.262 0.01 1 21 3 3 LYS HB2 H 1.766 0.01 2 22 3 3 LYS HB3 H 1.675 0.01 2 23 3 3 LYS HG2 H 1.287 0.01 2 24 3 3 LYS HG3 H 1.360 0.01 2 25 3 3 LYS HD2 H 1.360 0.01 2 26 3 3 LYS HD3 H 1.596 0.01 2 27 3 3 LYS HE2 H 2.921 0.01 2 28 3 3 LYS HE3 H 2.921 0.01 2 29 3 3 LYS C C 175.380 0.10 1 30 3 3 LYS CA C 55.860 0.10 1 31 3 3 LYS CB C 32.730 0.10 1 32 3 3 LYS N N 120.480 0.10 1 33 4 4 ILE H H 8.056 0.01 1 34 4 4 ILE HA H 4.034 0.01 1 35 4 4 ILE HB H 1.781 0.01 1 36 4 4 ILE HG12 H 1.179 0.01 2 37 4 4 ILE HG13 H 1.474 0.01 2 38 4 4 ILE HG2 H 0.794 0.01 1 39 4 4 ILE HD1 H 0.854 0.01 1 40 4 4 ILE C C 174.700 0.10 1 41 4 4 ILE CA C 60.550 0.10 1 42 4 4 ILE CB C 38.690 0.10 1 43 4 4 ILE N N 121.910 0.10 1 44 5 5 ASN H H 8.422 0.01 1 45 5 5 ASN HA H 4.891 0.01 1 46 5 5 ASN HB2 H 2.795 0.01 2 47 5 5 ASN HB3 H 2.693 0.01 2 48 5 5 ASN HD21 H 7.108 0.01 1 49 5 5 ASN HD22 H 7.566 0.01 1 50 5 5 ASN C C 173.460 0.10 1 51 5 5 ASN CA C 50.580 0.10 1 52 5 5 ASN CB C 38.680 0.10 1 53 5 5 ASN N N 124.830 0.10 1 54 6 6 PRO HA H 4.224 0.01 1 55 6 6 PRO HB2 H 1.852 0.01 2 56 6 6 PRO HB3 H 2.238 0.01 2 57 6 6 PRO HG2 H 1.953 0.01 2 58 6 6 PRO HG3 H 1.953 0.01 2 59 6 6 PRO HD2 H 3.939 0.01 2 60 6 6 PRO HD3 H 3.798 0.01 2 61 6 6 PRO C C 176.670 0.10 1 62 6 6 PRO CA C 64.480 0.10 1 63 6 6 PRO CB C 31.920 0.10 1 64 7 7 ASP H H 8.082 0.01 1 65 7 7 ASP HA H 4.440 0.01 1 66 7 7 ASP HB2 H 2.573 0.01 2 67 7 7 ASP HB3 H 2.651 0.01 2 68 7 7 ASP C C 176.020 0.10 1 69 7 7 ASP CA C 55.590 0.10 1 70 7 7 ASP CB C 40.460 0.10 1 71 7 7 ASP N N 118.190 0.10 1 72 8 8 TRP H H 7.480 0.01 1 73 8 8 TRP HA H 4.429 0.01 1 74 8 8 TRP HB2 H 3.342 0.01 2 75 8 8 TRP HB3 H 3.342 0.01 2 76 8 8 TRP HD1 H 7.341 0.01 1 77 8 8 TRP HE1 H 10.226 0.01 1 78 8 8 TRP HE3 H 7.429 0.01 1 79 8 8 TRP HZ2 H 7.451 0.01 1 80 8 8 TRP HZ3 H 7.130 0.01 1 81 8 8 TRP HH2 H 7.256 0.01 1 82 8 8 TRP C C 176.340 0.10 1 83 8 8 TRP CA C 58.330 0.10 1 84 8 8 TRP CB C 28.620 0.10 1 85 8 8 TRP N N 119.460 0.10 1 86 9 9 ALA H H 7.517 0.01 1 87 9 9 ALA HA H 3.435 0.01 1 88 9 9 ALA HB H 0.183 0.01 1 89 9 9 ALA C C 176.990 0.10 1 90 9 9 ALA CA C 53.750 0.10 1 91 9 9 ALA CB C 17.830 0.10 1 92 9 9 ALA N N 121.420 0.10 1 93 10 10 LYS H H 7.061 0.01 1 94 10 10 LYS HA H 4.048 0.01 1 95 10 10 LYS HB2 H 1.775 0.01 2 96 10 10 LYS HB3 H 1.775 0.01 2 97 10 10 LYS HG2 H 1.202 0.01 2 98 10 10 LYS HG3 H 1.357 0.01 2 99 10 10 LYS HD2 H 1.571 0.01 2 100 10 10 LYS HD3 H 1.631 0.01 2 101 10 10 LYS HE2 H 2.974 0.01 2 102 10 10 LYS HE3 H 2.974 0.01 2 103 10 10 LYS C C 175.380 0.10 1 104 10 10 LYS CA C 57.900 0.10 1 105 10 10 LYS CB C 31.800 0.10 1 106 10 10 LYS N N 113.110 0.10 1 107 11 11 ASP H H 7.341 0.01 1 108 11 11 ASP HA H 4.873 0.01 1 109 11 11 ASP HB2 H 2.403 0.01 2 110 11 11 ASP HB3 H 2.828 0.01 2 111 11 11 ASP C C 174.770 0.10 1 112 11 11 ASP CA C 53.700 0.10 1 113 11 11 ASP CB C 42.070 0.10 1 114 11 11 ASP N N 115.800 0.10 1 115 12 12 ILE H H 8.009 0.01 1 116 12 12 ILE HA H 4.402 0.01 1 117 12 12 ILE HB H 2.139 0.01 1 118 12 12 ILE HG12 H 1.088 0.01 2 119 12 12 ILE HG13 H 1.009 0.01 2 120 12 12 ILE HG2 H 0.858 0.01 1 121 12 12 ILE HD1 H 0.650 0.01 1 122 12 12 ILE C C 172.580 0.10 1 123 12 12 ILE CA C 57.610 0.10 1 124 12 12 ILE CB C 38.660 0.10 1 125 12 12 ILE N N 125.190 0.10 1 126 13 13 PRO HA H 4.189 0.01 1 127 13 13 PRO HB2 H 1.682 0.01 2 128 13 13 PRO HB3 H 2.156 0.01 2 129 13 13 PRO HG2 H 1.776 0.01 2 130 13 13 PRO HG3 H 2.018 0.01 2 131 13 13 PRO HD2 H 3.954 0.01 2 132 13 13 PRO HD3 H 3.590 0.01 2 133 13 13 PRO C C 175.320 0.10 1 134 13 13 PRO CA C 63.010 0.10 1 135 13 13 PRO CB C 32.060 0.10 1 136 14 14 CYS H H 8.304 0.01 1 137 14 14 CYS HA H 3.355 0.01 1 138 14 14 CYS HB2 H 2.564 0.01 1 139 14 14 CYS HB3 H 1.763 0.01 1 140 14 14 CYS C C 176.740 0.10 1 141 14 14 CYS CA C 61.010 0.10 1 142 14 14 CYS CB C 29.650 0.10 1 143 14 14 CYS N N 125.300 0.10 1 144 15 15 ARG H H 8.279 0.01 1 145 15 15 ARG HA H 3.945 0.01 1 146 15 15 ARG HB2 H 1.609 0.01 2 147 15 15 ARG HB3 H 1.609 0.01 2 148 15 15 ARG HG2 H 1.488 0.01 2 149 15 15 ARG HG3 H 1.488 0.01 2 150 15 15 ARG HD2 H 3.012 0.01 2 151 15 15 ARG HD3 H 3.012 0.01 2 152 15 15 ARG C C 176.450 0.10 1 153 15 15 ARG CA C 58.350 0.10 1 154 15 15 ARG CB C 29.640 0.10 1 155 15 15 ARG N N 132.160 0.10 1 156 16 16 ASN H H 8.533 0.01 1 157 16 16 ASN HA H 4.610 0.01 1 158 16 16 ASN HB2 H 3.243 0.01 2 159 16 16 ASN HB3 H 3.243 0.01 2 160 16 16 ASN HD21 H 7.149 0.01 1 161 16 16 ASN HD22 H 8.431 0.01 1 162 16 16 ASN C C 177.080 0.10 1 163 16 16 ASN CA C 56.270 0.10 1 164 16 16 ASN CB C 37.560 0.10 1 165 16 16 ASN N N 118.420 0.10 1 166 17 17 ILE H H 7.173 0.01 1 167 17 17 ILE HA H 3.305 0.01 1 168 17 17 ILE HB H 2.096 0.01 1 169 17 17 ILE HG12 H 1.276 0.01 2 170 17 17 ILE HG13 H 1.696 0.01 2 171 17 17 ILE HG2 H 0.823 0.01 1 172 17 17 ILE HD1 H 1.041 0.01 1 173 17 17 ILE C C 177.530 0.10 1 174 17 17 ILE CA C 64.480 0.10 1 175 17 17 ILE CB C 36.310 0.10 1 176 17 17 ILE N N 118.580 0.10 1 177 18 18 THR H H 7.244 0.01 1 178 18 18 THR HA H 3.800 0.01 1 179 18 18 THR HB H 4.111 0.01 1 180 18 18 THR HG2 H 1.113 0.01 1 181 18 18 THR C C 174.330 0.10 1 182 18 18 THR CA C 65.820 0.10 1 183 18 18 THR CB C 68.620 0.10 1 184 18 18 THR N N 115.090 0.10 1 185 19 19 ILE H H 7.766 0.01 1 186 19 19 ILE HA H 3.696 0.01 1 187 19 19 ILE HB H 1.180 0.01 1 188 19 19 ILE HG12 H 1.251 0.01 2 189 19 19 ILE HG13 H 0.916 0.01 2 190 19 19 ILE HG2 H 0.027 0.01 1 191 19 19 ILE HD1 H 0.589 0.01 1 192 19 19 ILE C C 176.460 0.10 1 193 19 19 ILE CA C 63.540 0.10 1 194 19 19 ILE CB C 39.020 0.10 1 195 19 19 ILE N N 117.760 0.10 1 196 20 20 TYR H H 8.220 0.01 1 197 20 20 TYR HA H 4.689 0.01 1 198 20 20 TYR HB2 H 3.020 0.01 1 199 20 20 TYR HB3 H 2.898 0.01 1 200 20 20 TYR HD1 H 7.183 0.01 3 201 20 20 TYR HD2 H 7.183 0.01 3 202 20 20 TYR HE1 H 6.779 0.01 3 203 20 20 TYR HE2 H 6.779 0.01 3 204 20 20 TYR C C 175.800 0.10 1 205 20 20 TYR CA C 58.130 0.10 1 206 20 20 TYR CB C 39.610 0.10 1 207 20 20 TYR N N 115.040 0.10 1 208 21 21 GLY H H 7.811 0.01 1 209 21 21 GLY HA2 H 4.455 0.01 2 210 21 21 GLY HA3 H 3.882 0.01 2 211 21 21 GLY C C 171.940 0.10 1 212 21 21 GLY CA C 45.350 0.10 1 213 21 21 GLY N N 107.880 0.10 1 214 22 22 TYR H H 7.314 0.01 1 215 22 22 TYR HA H 4.553 0.01 1 216 22 22 TYR HB2 H 3.039 0.01 1 217 22 22 TYR HB3 H 2.897 0.01 1 218 22 22 TYR HD1 H 6.807 0.01 3 219 22 22 TYR HD2 H 6.807 0.01 3 220 22 22 TYR HE1 H 6.672 0.01 3 221 22 22 TYR HE2 H 6.672 0.01 3 222 22 22 TYR C C 170.340 0.10 1 223 22 22 TYR CA C 55.990 0.10 1 224 22 22 TYR CB C 39.350 0.10 1 225 22 22 TYR N N 115.990 0.10 1 226 23 23 CYS H H 9.232 0.01 1 227 23 23 CYS HA H 4.528 0.01 1 228 23 23 CYS HB2 H 2.986 0.01 2 229 23 23 CYS HB3 H 2.986 0.01 2 230 23 23 CYS C C 175.900 0.10 1 231 23 23 CYS CA C 57.850 0.10 1 232 23 23 CYS CB C 31.800 0.10 1 233 23 23 CYS N N 123.440 0.10 1 234 24 24 LYS H H 8.430 0.01 1 235 24 24 LYS HA H 4.210 0.01 1 236 24 24 LYS HB2 H 1.769 0.01 2 237 24 24 LYS HB3 H 1.692 0.01 2 238 24 24 LYS HG2 H 1.380 0.01 2 239 24 24 LYS HG3 H 1.285 0.01 2 240 24 24 LYS HD2 H 1.614 0.01 2 241 24 24 LYS HD3 H 1.614 0.01 2 242 24 24 LYS HE2 H 2.924 0.01 2 243 24 24 LYS HE3 H 2.924 0.01 2 244 24 24 LYS C C 176.000 0.10 1 245 24 24 LYS CA C 58.360 0.10 1 246 24 24 LYS CB C 32.390 0.10 1 247 25 25 LYS H H 8.176 0.01 1 248 25 25 LYS HA H 4.397 0.01 1 249 25 25 LYS HB2 H 1.995 0.01 1 250 25 25 LYS HB3 H 1.559 0.01 1 251 25 25 LYS HG2 H 1.436 0.01 2 252 25 25 LYS HG3 H 1.295 0.01 2 253 25 25 LYS HD2 H 1.598 0.01 2 254 25 25 LYS HD3 H 1.825 0.01 2 255 25 25 LYS HE2 H 2.849 0.01 2 256 25 25 LYS HE3 H 2.849 0.01 2 257 25 25 LYS C C 176.430 0.10 1 258 25 25 LYS CA C 54.810 0.10 1 259 25 25 LYS CB C 32.130 0.10 1 260 25 25 LYS N N 117.830 0.10 1 261 26 26 GLU H H 7.588 0.01 1 262 26 26 GLU HA H 3.278 0.01 1 263 26 26 GLU HB2 H 2.127 0.01 2 264 26 26 GLU HB3 H 1.767 0.01 2 265 26 26 GLU HG2 H 1.418 0.01 2 266 26 26 GLU HG3 H 1.418 0.01 2 267 26 26 GLU C C 176.900 0.10 1 268 26 26 GLU CA C 60.770 0.10 1 269 26 26 GLU CB C 29.560 0.10 1 270 26 26 GLU N N 127.220 0.10 1 271 27 27 LYS H H 8.603 0.01 1 272 27 27 LYS HA H 4.406 0.01 1 273 27 27 LYS HB2 H 2.031 0.01 1 274 27 27 LYS HB3 H 1.704 0.01 1 275 27 27 LYS HG2 H 1.357 0.01 2 276 27 27 LYS HG3 H 1.357 0.01 2 277 27 27 LYS HD2 H 1.596 0.01 2 278 27 27 LYS HD3 H 1.596 0.01 2 279 27 27 LYS HE2 H 2.932 0.01 2 280 27 27 LYS HE3 H 2.932 0.01 2 281 27 27 LYS C C 175.420 0.10 1 282 27 27 LYS CA C 55.910 0.10 1 283 27 27 LYS CB C 31.480 0.10 1 284 27 27 LYS N N 115.670 0.10 1 285 28 28 GLU H H 7.570 0.01 1 286 28 28 GLU HA H 4.521 0.01 1 287 28 28 GLU HB2 H 2.261 0.01 1 288 28 28 GLU HB3 H 1.577 0.01 1 289 28 28 GLU HG2 H 2.125 0.01 2 290 28 28 GLU HG3 H 2.125 0.01 2 291 28 28 GLU C C 175.570 0.10 1 292 28 28 GLU CA C 54.670 0.10 1 293 28 28 GLU CB C 30.770 0.10 1 294 28 28 GLU N N 118.630 0.10 1 295 29 29 GLY H H 8.081 0.01 1 296 29 29 GLY HA2 H 4.266 0.01 2 297 29 29 GLY HA3 H 3.578 0.01 2 298 29 29 GLY C C 173.680 0.10 1 299 29 29 GLY CA C 45.330 0.10 1 300 29 29 GLY N N 107.020 0.10 1 301 30 30 CYS H H 7.674 0.01 1 302 30 30 CYS HA H 4.489 0.01 1 303 30 30 CYS HB2 H 2.609 0.01 1 304 30 30 CYS HB3 H 2.680 0.01 1 305 30 30 CYS C C 175.530 0.10 1 306 30 30 CYS CA C 57.860 0.10 1 307 30 30 CYS CB C 30.280 0.10 1 308 30 30 CYS N N 124.160 0.10 1 309 31 31 PRO HA H 4.478 0.01 1 310 31 31 PRO HB2 H 1.571 0.01 2 311 31 31 PRO HB3 H 1.891 0.01 2 312 31 31 PRO HG2 H 1.719 0.01 2 313 31 31 PRO HG3 H 1.719 0.01 2 314 31 31 PRO HD2 H 3.827 0.01 2 315 31 31 PRO HD3 H 3.991 0.01 2 316 31 31 PRO C C 174.850 0.10 1 317 31 31 PRO CA C 63.830 0.10 1 318 31 31 PRO CB C 32.110 0.10 1 319 32 32 PHE H H 7.556 0.01 1 320 32 32 PHE HA H 4.615 0.01 1 321 32 32 PHE HB2 H 2.421 0.01 2 322 32 32 PHE HB3 H 3.205 0.01 2 323 32 32 PHE HD1 H 7.646 0.01 3 324 32 32 PHE HD2 H 7.646 0.01 3 325 32 32 PHE HE1 H 7.311 0.01 3 326 32 32 PHE HE2 H 7.311 0.01 3 327 32 32 PHE HZ H 7.423 0.01 1 328 32 32 PHE C C 172.190 0.10 1 329 32 32 PHE CA C 58.280 0.10 1 330 32 32 PHE CB C 39.310 0.10 1 331 32 32 PHE N N 119.600 0.10 1 332 33 33 LYS H H 8.325 0.01 1 333 33 33 LYS HA H 4.227 0.01 1 334 33 33 LYS HB2 H 1.765 0.01 2 335 33 33 LYS HB3 H 1.639 0.01 2 336 33 33 LYS HG2 H 1.266 0.01 2 337 33 33 LYS HG3 H 1.430 0.01 2 338 33 33 LYS HD2 H 1.490 0.01 2 339 33 33 LYS HD3 H 1.599 0.01 2 340 33 33 LYS HE2 H 2.903 0.01 2 341 33 33 LYS HE3 H 2.862 0.01 2 342 33 33 LYS C C 176.790 0.10 1 343 33 33 LYS CA C 57.000 0.10 1 344 33 33 LYS CB C 33.130 0.10 1 345 33 33 LYS N N 118.700 0.10 1 346 34 34 HIS H H 9.096 0.01 1 347 34 34 HIS HA H 4.697 0.01 1 348 34 34 HIS HB2 H 3.412 0.01 1 349 34 34 HIS HB3 H 2.944 0.01 1 350 34 34 HIS HD2 H 6.718 0.01 1 351 34 34 HIS HE1 H 7.875 0.01 1 352 34 34 HIS C C 172.680 0.10 1 353 34 34 HIS CA C 56.860 0.10 1 354 34 34 HIS CB C 29.150 0.10 1 355 34 34 HIS N N 125.610 0.10 1 356 35 35 SER H H 7.859 0.01 1 357 35 35 SER HA H 4.510 0.01 1 358 35 35 SER HB2 H 3.847 0.01 2 359 35 35 SER HB3 H 3.876 0.01 2 360 35 35 SER C C 172.730 0.10 1 361 35 35 SER CA C 57.940 0.10 1 362 35 35 SER CB C 64.110 0.10 1 363 35 35 SER N N 115.050 0.10 1 364 36 36 ASP H H 8.546 0.01 1 365 36 36 ASP HA H 4.625 0.01 1 366 36 36 ASP HB2 H 2.697 0.01 2 367 36 36 ASP HB3 H 2.612 0.01 2 368 36 36 ASP C C 175.110 0.10 1 369 36 36 ASP CA C 54.110 0.10 1 370 36 36 ASP CB C 41.200 0.10 1 371 36 36 ASP N N 121.530 0.10 1 372 37 37 ASN H H 8.476 0.01 1 373 37 37 ASN HA H 4.752 0.01 1 374 37 37 ASN HB2 H 2.826 0.01 2 375 37 37 ASN HB3 H 2.742 0.01 2 376 37 37 ASN HD21 H 6.896 0.01 1 377 37 37 ASN HD22 H 7.599 0.01 1 378 37 37 ASN C C 174.790 0.10 1 379 37 37 ASN CA C 53.310 0.10 1 380 37 37 ASN CB C 38.620 0.10 1 381 37 37 ASN N N 119.270 0.10 1 382 38 38 THR H H 8.305 0.01 1 383 38 38 THR HA H 4.343 0.01 1 384 38 38 THR HB H 4.231 0.01 1 385 38 38 THR HG2 H 1.179 0.01 1 386 38 38 THR C C 173.980 0.10 1 387 38 38 THR CA C 62.280 0.10 1 388 38 38 THR CB C 69.630 0.10 1 389 38 38 THR N N 114.420 0.10 1 390 39 39 THR H H 8.141 0.01 1 391 39 39 THR HA H 4.313 0.01 1 392 39 39 THR HB H 4.180 0.01 1 393 39 39 THR HG2 H 1.173 0.01 1 394 39 39 THR C C 173.140 0.10 1 395 39 39 THR CA C 61.860 0.10 1 396 39 39 THR CB C 69.630 0.10 1 397 39 39 THR N N 116.530 0.10 1 398 40 40 ALA H H 8.318 0.01 1 399 40 40 ALA HA H 4.296 0.01 1 400 40 40 ALA HB H 1.382 0.01 1 401 40 40 ALA C C 176.090 0.10 1 402 40 40 ALA CA C 52.490 0.10 1 403 40 40 ALA CB C 19.160 0.10 1 404 40 40 ALA N N 127.440 0.10 1 405 41 41 THR H H 7.759 0.01 1 406 41 41 THR HA H 4.092 0.01 1 407 41 41 THR HB H 4.195 0.01 1 408 41 41 THR HG2 H 1.118 0.01 1 409 41 41 THR C C 178.440 0.10 1 410 41 41 THR CA C 62.850 0.10 1 411 41 41 THR CB C 70.710 0.10 1 412 41 41 THR N N 118.740 0.10 1 stop_ save_