data_25933 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NSD1-PHD_5-C5HCH tandem domain structure ; _BMRB_accession_number 25933 _BMRB_flat_file_name bmr25933.str _Entry_type original _Submission_date 2015-12-22 _Accession_date 2015-12-22 _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 Berardi Andrea . . 2 Quilici Giacomo . . 3 Spiliotopoulos Dimitrios . . 4 Musco Giovanna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 366 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-21 update BMRB 'update entry citation' 2016-02-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25934 'Nizp1-C2HR zinc finger' stop_ _Original_release_date 2016-07-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for PHDVC5HCHNSD1-C2HRNizp1 interaction: implications for Sotos syndrome ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26896805 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Berardi Andrea . . 2 Quilici Giacomo . . 3 Spiliotopoulos Dimitrios . . 4 Corral-Rodriguez 'Maria Angeles' . . 5 Martin Fernando . . 6 Degano Massimo . . 7 Tonon Giovanni . . 8 Musco Giovanna . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic Acids Research' _Journal_volume 44 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3448 _Page_last 3463 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NSD1-PHD_5-C5HCH tandem domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN 'ZINC ION_3' $entity_ZN 'ZINC ION_4' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10480.064 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GAMEREDECFSCGDAGQLVS CKKPGCPKVYHADCLNLTKR PAGKWECPWHQCDVCGKEAA SFCEMCPSSFCKQHREGMLF ISKLDGRLSCTEHD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLU 5 5 ARG 6 6 GLU 7 7 ASP 8 8 GLU 9 9 CYS 10 10 PHE 11 11 SER 12 12 CYS 13 13 GLY 14 14 ASP 15 15 ALA 16 16 GLY 17 17 GLN 18 18 LEU 19 19 VAL 20 20 SER 21 21 CYS 22 22 LYS 23 23 LYS 24 24 PRO 25 25 GLY 26 26 CYS 27 27 PRO 28 28 LYS 29 29 VAL 30 30 TYR 31 31 HIS 32 32 ALA 33 33 ASP 34 34 CYS 35 35 LEU 36 36 ASN 37 37 LEU 38 38 THR 39 39 LYS 40 40 ARG 41 41 PRO 42 42 ALA 43 43 GLY 44 44 LYS 45 45 TRP 46 46 GLU 47 47 CYS 48 48 PRO 49 49 TRP 50 50 HIS 51 51 GLN 52 52 CYS 53 53 ASP 54 54 VAL 55 55 CYS 56 56 GLY 57 57 LYS 58 58 GLU 59 59 ALA 60 60 ALA 61 61 SER 62 62 PHE 63 63 CYS 64 64 GLU 65 65 MET 66 66 CYS 67 67 PRO 68 68 SER 69 69 SER 70 70 PHE 71 71 CYS 72 72 LYS 73 73 GLN 74 74 HIS 75 75 ARG 76 76 GLU 77 77 GLY 78 78 MET 79 79 LEU 80 80 PHE 81 81 ILE 82 82 SER 83 83 LYS 84 84 LEU 85 85 ASP 86 86 GLY 87 87 ARG 88 88 LEU 89 89 SER 90 90 CYS 91 91 THR 92 92 GLU 93 93 HIS 94 94 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'house mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pETM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-99% 13C; U-99% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _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 $sample_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_5 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 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' 0.150 . M pH 6.3 . pH pressure 1 . atm temperature 295 . 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-1H TOCSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY C C 170.056 0.000 1 2 1 1 GLY CA C 43.429 0.000 1 3 2 2 ALA H H 8.639 0.003 1 4 2 2 ALA HA H 4.337 0.011 1 5 2 2 ALA HB H 1.388 0.005 1 6 2 2 ALA C C 177.688 0.000 1 7 2 2 ALA CA C 52.598 0.030 1 8 2 2 ALA CB C 19.375 0.026 1 9 2 2 ALA N N 124.503 0.021 1 10 3 3 MET H H 8.483 0.003 1 11 3 3 MET HA H 4.402 0.025 1 12 3 3 MET HB2 H 2.019 0.011 2 13 3 3 MET HB3 H 2.032 0.008 2 14 3 3 MET HG2 H 2.537 0.014 2 15 3 3 MET HG3 H 2.516 0.013 2 16 3 3 MET C C 176.072 0.000 1 17 3 3 MET CA C 55.636 0.087 1 18 3 3 MET CB C 32.936 0.074 1 19 3 3 MET CG C 32.081 0.055 1 20 3 3 MET N N 120.183 0.039 1 21 4 4 GLU H H 8.417 0.001 1 22 4 4 GLU HA H 4.255 0.008 1 23 4 4 GLU HB2 H 1.902 0.002 2 24 4 4 GLU HB3 H 1.992 0.003 2 25 4 4 GLU HG2 H 2.235 0.025 2 26 4 4 GLU HG3 H 2.237 0.026 2 27 4 4 GLU C C 175.719 0.000 1 28 4 4 GLU CA C 56.516 0.038 1 29 4 4 GLU CB C 30.209 0.052 1 30 4 4 GLU CG C 36.351 0.069 1 31 4 4 GLU N N 123.573 0.004 1 32 5 5 ARG H H 8.099 0.003 1 33 5 5 ARG HA H 4.327 0.027 1 34 5 5 ARG HB2 H 1.744 0.006 2 35 5 5 ARG HB3 H 1.746 0.003 2 36 5 5 ARG HG2 H 1.735 0.008 2 37 5 5 ARG HG3 H 1.738 0.012 2 38 5 5 ARG HD2 H 3.131 0.010 1 39 5 5 ARG HD3 H 3.131 0.010 1 40 5 5 ARG C C 175.991 0.000 1 41 5 5 ARG CA C 55.879 0.086 1 42 5 5 ARG CB C 31.336 0.023 1 43 5 5 ARG CG C 27.118 0.084 1 44 5 5 ARG CD C 43.176 0.033 1 45 5 5 ARG N N 121.879 0.065 1 46 6 6 GLU H H 8.560 0.003 1 47 6 6 GLU HA H 4.245 0.075 1 48 6 6 GLU HB2 H 2.038 0.000 2 49 6 6 GLU HB3 H 2.131 0.041 2 50 6 6 GLU HG2 H 2.207 0.031 2 51 6 6 GLU HG3 H 2.202 0.031 2 52 6 6 GLU C C 174.941 0.000 1 53 6 6 GLU CA C 56.775 0.027 1 54 6 6 GLU CB C 30.421 0.051 1 55 6 6 GLU CG C 37.236 0.090 1 56 6 6 GLU N N 124.508 0.025 1 57 7 7 ASP H H 8.237 0.004 1 58 7 7 ASP HA H 4.520 0.005 1 59 7 7 ASP HB2 H 2.565 0.004 1 60 7 7 ASP HB3 H 2.565 0.004 1 61 7 7 ASP C C 174.744 0.000 1 62 7 7 ASP CA C 53.697 0.003 1 63 7 7 ASP CB C 42.222 0.029 1 64 7 7 ASP N N 117.067 0.070 1 65 8 8 GLU H H 7.005 0.004 1 66 8 8 GLU HA H 4.083 0.013 1 67 8 8 GLU HB2 H 1.628 0.014 2 68 8 8 GLU HB3 H 1.504 0.007 2 69 8 8 GLU HG2 H 2.027 0.021 2 70 8 8 GLU HG3 H 2.027 0.020 2 71 8 8 GLU C C 173.257 0.000 1 72 8 8 GLU CA C 54.382 0.022 1 73 8 8 GLU CB C 32.438 0.190 1 74 8 8 GLU CG C 36.158 0.018 1 75 8 8 GLU N N 116.268 0.034 1 76 9 9 CYS H H 8.220 0.002 1 77 9 9 CYS HA H 4.157 0.011 1 78 9 9 CYS HB2 H 3.432 0.008 2 79 9 9 CYS HB3 H 2.116 0.017 2 80 9 9 CYS C C 178.384 0.000 1 81 9 9 CYS CA C 57.640 0.064 1 82 9 9 CYS CB C 31.396 0.056 1 83 9 9 CYS N N 124.211 0.018 1 84 10 10 PHE H H 8.765 0.002 1 85 10 10 PHE HA H 4.695 0.028 1 86 10 10 PHE HB2 H 2.465 0.016 2 87 10 10 PHE HB3 H 3.520 0.025 2 88 10 10 PHE HD1 H 7.184 0.005 3 89 10 10 PHE HD2 H 7.184 0.005 3 90 10 10 PHE HE1 H 6.433 0.003 3 91 10 10 PHE HE2 H 6.433 0.003 3 92 10 10 PHE HZ H 5.834 0.002 1 93 10 10 PHE C C 176.194 0.000 1 94 10 10 PHE CA C 55.935 0.078 1 95 10 10 PHE CB C 38.279 0.083 1 96 10 10 PHE CD1 C 130.505 0.049 3 97 10 10 PHE CD2 C 130.505 0.049 3 98 10 10 PHE N N 131.759 0.025 1 99 11 11 SER H H 8.686 0.003 1 100 11 11 SER HA H 4.331 0.002 1 101 11 11 SER HB2 H 4.014 0.046 2 102 11 11 SER HB3 H 4.089 0.046 2 103 11 11 SER C C 175.836 0.000 1 104 11 11 SER CA C 61.956 0.008 1 105 11 11 SER CB C 63.774 0.086 1 106 11 11 SER N N 114.027 0.049 1 107 12 12 CYS H H 8.195 0.003 1 108 12 12 CYS HA H 5.121 0.007 1 109 12 12 CYS HB2 H 2.995 0.008 2 110 12 12 CYS HB3 H 3.346 0.020 2 111 12 12 CYS C C 176.817 0.000 1 112 12 12 CYS CA C 58.693 0.027 1 113 12 12 CYS CB C 32.837 0.019 1 114 12 12 CYS N N 118.224 0.038 1 115 13 13 GLY H H 8.385 0.003 1 116 13 13 GLY HA2 H 4.286 0.005 2 117 13 13 GLY HA3 H 3.816 0.018 2 118 13 13 GLY C C 173.093 0.000 1 119 13 13 GLY CA C 46.346 0.056 1 120 13 13 GLY N N 114.509 0.020 1 121 14 14 ASP H H 8.512 0.002 1 122 14 14 ASP HA H 5.294 0.004 1 123 14 14 ASP HB2 H 2.992 0.022 2 124 14 14 ASP HB3 H 2.948 0.013 2 125 14 14 ASP C C 176.111 0.000 1 126 14 14 ASP CA C 53.304 0.139 1 127 14 14 ASP CB C 43.175 0.033 1 128 14 14 ASP N N 122.123 0.020 1 129 15 15 ALA H H 8.538 0.002 1 130 15 15 ALA HA H 4.679 0.009 1 131 15 15 ALA HB H 1.596 0.011 1 132 15 15 ALA C C 177.375 0.000 1 133 15 15 ALA CA C 51.216 0.118 1 134 15 15 ALA CB C 19.842 0.040 1 135 15 15 ALA N N 123.765 0.018 1 136 16 16 GLY H H 8.304 0.003 1 137 16 16 GLY HA2 H 4.560 0.061 2 138 16 16 GLY HA3 H 3.782 0.006 2 139 16 16 GLY C C 172.132 0.000 1 140 16 16 GLY CA C 45.320 0.043 1 141 16 16 GLY N N 108.898 0.023 1 142 17 17 GLN H H 8.887 0.004 1 143 17 17 GLN HA H 4.359 0.006 1 144 17 17 GLN HB2 H 2.120 0.004 2 145 17 17 GLN HB3 H 2.119 0.004 2 146 17 17 GLN HG2 H 2.362 0.012 2 147 17 17 GLN HG3 H 2.352 0.004 2 148 17 17 GLN C C 175.263 0.000 1 149 17 17 GLN CA C 55.779 0.028 1 150 17 17 GLN CB C 27.927 0.016 1 151 17 17 GLN CG C 33.829 0.015 1 152 17 17 GLN N N 125.473 0.040 1 153 18 18 LEU H H 8.322 0.004 1 154 18 18 LEU HA H 4.714 0.015 1 155 18 18 LEU HB2 H 1.032 0.012 2 156 18 18 LEU HB3 H 1.501 0.011 2 157 18 18 LEU HG H 0.486 0.011 1 158 18 18 LEU HD2 H 1.245 0.013 2 159 18 18 LEU C C 177.078 0.000 1 160 18 18 LEU CA C 53.755 0.043 1 161 18 18 LEU CB C 44.191 0.081 1 162 18 18 LEU CG C 26.216 0.031 1 163 18 18 LEU CD1 C 22.568 0.041 2 164 18 18 LEU CD2 C 25.690 0.050 2 165 18 18 LEU N N 127.246 0.071 1 166 19 19 VAL H H 9.789 0.005 1 167 19 19 VAL HA H 4.547 0.007 1 168 19 19 VAL HB H 2.056 0.007 1 169 19 19 VAL HG1 H 0.787 0.011 2 170 19 19 VAL HG2 H 0.793 0.013 2 171 19 19 VAL C C 175.238 0.000 1 172 19 19 VAL CA C 59.975 0.028 1 173 19 19 VAL CB C 33.809 0.038 1 174 19 19 VAL CG1 C 21.186 0.102 2 175 19 19 VAL CG2 C 19.712 0.052 2 176 19 19 VAL N N 121.280 0.033 1 177 20 20 SER H H 8.638 0.012 1 178 20 20 SER HA H 5.062 0.011 1 179 20 20 SER HB2 H 3.893 0.022 2 180 20 20 SER HB3 H 3.994 0.024 2 181 20 20 SER C C 174.439 0.000 1 182 20 20 SER CA C 57.132 0.037 1 183 20 20 SER CB C 64.811 0.019 1 184 20 20 SER N N 118.562 0.102 1 185 21 21 CYS H H 8.132 0.014 1 186 21 21 CYS HA H 4.311 0.011 1 187 21 21 CYS HB2 H 2.733 0.019 2 188 21 21 CYS HB3 H 3.120 0.019 2 189 21 21 CYS CA C 61.656 0.024 1 190 21 21 CYS CB C 31.029 0.065 1 191 21 21 CYS N N 125.432 0.017 1 192 22 22 LYS H H 8.294 0.006 1 193 22 22 LYS HA H 4.648 0.000 1 194 22 22 LYS C C 177.460 0.000 1 195 22 22 LYS N N 125.587 0.027 1 196 23 23 LYS H H 9.496 0.005 1 197 23 23 LYS HA H 4.385 0.009 1 198 23 23 LYS HB2 H 1.037 0.008 1 199 23 23 LYS HB3 H 1.036 0.008 1 200 23 23 LYS HG2 H 1.044 0.009 2 201 23 23 LYS HG3 H 0.853 0.006 2 202 23 23 LYS HD2 H 0.854 0.004 2 203 23 23 LYS HD3 H 0.649 0.002 2 204 23 23 LYS HE2 H 2.736 0.009 2 205 23 23 LYS HE3 H 2.736 0.008 2 206 23 23 LYS CA C 55.222 0.055 1 207 23 23 LYS CB C 33.949 0.056 1 208 23 23 LYS CG C 24.372 0.056 1 209 23 23 LYS CD C 27.854 0.081 1 210 23 23 LYS CE C 41.973 0.028 1 211 23 23 LYS N N 130.703 0.017 1 212 24 24 PRO HA H 4.198 0.013 1 213 24 24 PRO HB2 H 1.855 0.005 2 214 24 24 PRO HB3 H 2.262 0.004 2 215 24 24 PRO HG2 H 2.125 0.004 2 216 24 24 PRO HG3 H 1.953 0.012 2 217 24 24 PRO HD2 H 3.503 0.016 1 218 24 24 PRO HD3 H 3.504 0.015 1 219 24 24 PRO C C 177.835 0.000 1 220 24 24 PRO CA C 64.454 0.034 1 221 24 24 PRO CB C 31.420 0.074 1 222 24 24 PRO CG C 27.926 0.070 1 223 24 24 PRO CD C 51.008 0.034 1 224 25 25 GLY H H 8.823 0.002 1 225 25 25 GLY HA2 H 3.625 0.003 2 226 25 25 GLY HA3 H 4.194 0.005 2 227 25 25 GLY C C 173.630 0.000 1 228 25 25 GLY CA C 45.200 0.049 1 229 25 25 GLY N N 114.246 0.045 1 230 26 26 CYS H H 8.076 0.004 1 231 26 26 CYS HA H 5.014 0.009 1 232 26 26 CYS HB2 H 2.661 0.013 2 233 26 26 CYS HB3 H 3.447 0.014 2 234 26 26 CYS CA C 56.747 0.069 1 235 26 26 CYS CB C 32.711 0.063 1 236 26 26 CYS N N 126.002 0.017 1 237 27 27 PRO HA H 4.802 0.003 1 238 27 27 PRO HB2 H 1.955 0.009 2 239 27 27 PRO HB3 H 2.165 0.014 2 240 27 27 PRO HG2 H 2.164 0.006 2 241 27 27 PRO HG3 H 1.447 0.011 2 242 27 27 PRO HD2 H 3.518 0.004 2 243 27 27 PRO HD3 H 4.170 0.012 2 244 27 27 PRO C C 175.970 0.000 1 245 27 27 PRO CA C 63.334 0.035 1 246 27 27 PRO CB C 32.920 0.035 1 247 27 27 PRO CG C 26.020 0.072 1 248 27 27 PRO CD C 50.997 0.178 1 249 28 28 LYS H H 8.353 0.008 1 250 28 28 LYS HA H 3.889 0.005 1 251 28 28 LYS HB2 H 2.209 0.020 2 252 28 28 LYS HB3 H 1.144 0.034 2 253 28 28 LYS HG3 H 0.637 0.008 2 254 28 28 LYS HD2 H 0.164 0.013 2 255 28 28 LYS HD3 H 1.041 0.012 2 256 28 28 LYS HE3 H 1.610 0.003 2 257 28 28 LYS C C 175.961 0.000 1 258 28 28 LYS CA C 55.327 0.088 1 259 28 28 LYS CB C 32.132 0.092 1 260 28 28 LYS CG C 27.038 0.032 1 261 28 28 LYS CD C 24.899 0.069 1 262 28 28 LYS CE C 41.817 0.069 1 263 28 28 LYS N N 121.413 0.060 1 264 29 29 VAL H H 8.346 0.007 1 265 29 29 VAL HA H 5.286 0.004 1 266 29 29 VAL HB H 1.797 0.016 1 267 29 29 VAL HG1 H 0.784 0.011 2 268 29 29 VAL HG2 H 0.363 0.014 2 269 29 29 VAL C C 174.480 0.000 1 270 29 29 VAL CA C 58.616 0.030 1 271 29 29 VAL CB C 35.526 0.060 1 272 29 29 VAL CG1 C 22.104 0.024 2 273 29 29 VAL CG2 C 20.471 0.052 2 274 29 29 VAL N N 115.183 0.055 1 275 30 30 TYR H H 8.792 0.002 1 276 30 30 TYR HA H 5.821 0.009 1 277 30 30 TYR HB2 H 2.362 0.013 2 278 30 30 TYR HB3 H 3.122 0.015 2 279 30 30 TYR HD1 H 7.186 0.013 3 280 30 30 TYR HD2 H 7.186 0.013 3 281 30 30 TYR HE1 H 6.836 0.004 3 282 30 30 TYR HE2 H 6.836 0.004 3 283 30 30 TYR C C 177.221 0.000 1 284 30 30 TYR CA C 56.989 0.081 1 285 30 30 TYR CB C 45.110 0.032 1 286 30 30 TYR N N 114.639 0.023 1 287 31 31 HIS H H 9.164 0.011 1 288 31 31 HIS HA H 4.890 0.018 1 289 31 31 HIS HB2 H 3.852 0.014 2 290 31 31 HIS HB3 H 3.625 0.009 2 291 31 31 HIS HD2 H 7.381 0.009 1 292 31 31 HIS HE1 H 7.351 0.007 1 293 31 31 HIS HE2 H 11.309 0.000 1 294 31 31 HIS C C 177.595 0.000 1 295 31 31 HIS CA C 58.141 0.079 1 296 31 31 HIS CB C 30.737 0.048 1 297 31 31 HIS CD2 C 118.944 0.049 1 298 31 31 HIS CE1 C 139.005 0.129 1 299 31 31 HIS N N 121.470 0.044 1 300 31 31 HIS NE2 N 146.932 0.000 1 301 32 32 ALA H H 9.768 0.014 1 302 32 32 ALA HA H 3.829 0.007 1 303 32 32 ALA HB H 1.328 0.007 1 304 32 32 ALA C C 180.494 0.000 1 305 32 32 ALA CA C 56.044 0.026 1 306 32 32 ALA CB C 17.179 0.044 1 307 32 32 ALA N N 129.786 0.049 1 308 33 33 ASP H H 8.832 0.004 1 309 33 33 ASP HA H 4.521 0.005 1 310 33 33 ASP HB2 H 2.669 0.016 2 311 33 33 ASP HB3 H 2.708 0.028 2 312 33 33 ASP C C 179.006 0.000 1 313 33 33 ASP CA C 56.541 0.021 1 314 33 33 ASP CB C 40.316 0.014 1 315 33 33 ASP N N 114.332 0.040 1 316 34 34 CYS H H 7.364 0.006 1 317 34 34 CYS HA H 4.224 0.014 1 318 34 34 CYS HB2 H 3.330 0.023 2 319 34 34 CYS HB3 H 3.291 0.020 2 320 34 34 CYS C C 175.978 0.000 1 321 34 34 CYS CA C 63.491 0.065 1 322 34 34 CYS CB C 28.925 0.024 1 323 34 34 CYS N N 119.035 0.025 1 324 35 35 LEU H H 7.135 0.010 1 325 35 35 LEU HA H 4.404 0.017 1 326 35 35 LEU HB2 H 1.664 0.057 2 327 35 35 LEU HB3 H 1.579 0.009 2 328 35 35 LEU HD1 H 0.612 0.016 2 329 35 35 LEU HD2 H 0.522 0.022 2 330 35 35 LEU C C 176.327 0.000 1 331 35 35 LEU CA C 53.966 0.031 1 332 35 35 LEU CB C 42.982 0.059 1 333 35 35 LEU CD1 C 22.311 0.033 2 334 35 35 LEU CD2 C 26.375 0.045 2 335 35 35 LEU N N 118.363 0.029 1 336 36 36 ASN H H 7.974 0.006 1 337 36 36 ASN HA H 4.461 0.001 1 338 36 36 ASN HB2 H 2.787 0.014 2 339 36 36 ASN HB3 H 2.992 0.003 2 340 36 36 ASN C C 175.075 0.000 1 341 36 36 ASN CA C 54.055 0.022 1 342 36 36 ASN CB C 37.552 0.035 1 343 36 36 ASN N N 116.501 0.022 1 344 37 37 LEU H H 7.953 0.021 1 345 37 37 LEU HA H 4.472 0.003 1 346 37 37 LEU HB2 H 1.538 0.023 1 347 37 37 LEU HB3 H 1.537 0.024 1 348 37 37 LEU HG H 1.579 0.016 1 349 37 37 LEU HD1 H 0.788 0.008 2 350 37 37 LEU HD2 H 0.598 0.019 2 351 37 37 LEU C C 178.114 0.000 1 352 37 37 LEU CA C 54.421 0.109 1 353 37 37 LEU CB C 42.937 0.045 1 354 37 37 LEU CG C 26.384 0.067 1 355 37 37 LEU CD1 C 22.601 0.012 2 356 37 37 LEU CD2 C 25.192 0.065 2 357 37 37 LEU N N 119.139 0.039 1 358 38 38 THR H H 8.465 0.014 1 359 38 38 THR HA H 4.224 0.031 1 360 38 38 THR HB H 4.289 0.024 1 361 38 38 THR HG2 H 1.201 0.003 1 362 38 38 THR C C 174.325 0.000 1 363 38 38 THR CA C 62.608 0.021 1 364 38 38 THR CB C 69.163 0.014 1 365 38 38 THR CG2 C 21.786 0.023 1 366 38 38 THR N N 113.698 0.105 1 367 39 39 LYS H H 7.595 0.003 1 368 39 39 LYS HA H 4.383 0.032 1 369 39 39 LYS HB2 H 1.654 0.007 2 370 39 39 LYS HB3 H 1.821 0.002 2 371 39 39 LYS HG2 H 1.319 0.006 2 372 39 39 LYS HG3 H 1.320 0.006 2 373 39 39 LYS HD2 H 1.652 0.009 1 374 39 39 LYS HD3 H 1.652 0.009 1 375 39 39 LYS HE2 H 2.948 0.001 1 376 39 39 LYS HE3 H 2.948 0.001 1 377 39 39 LYS C C 175.570 0.000 1 378 39 39 LYS CA C 54.864 0.033 1 379 39 39 LYS CB C 34.079 0.044 1 380 39 39 LYS CG C 24.135 0.029 1 381 39 39 LYS CD C 29.033 0.086 1 382 39 39 LYS CE C 41.994 0.000 1 383 39 39 LYS N N 120.070 0.156 1 384 40 40 ARG H H 8.372 0.001 1 385 40 40 ARG HA H 4.163 0.004 1 386 40 40 ARG HB2 H 1.674 0.003 1 387 40 40 ARG HB3 H 1.674 0.003 1 388 40 40 ARG HG2 H 1.574 0.012 2 389 40 40 ARG HG3 H 1.512 0.010 2 390 40 40 ARG HD2 H 3.100 0.005 1 391 40 40 ARG HD3 H 3.100 0.005 1 392 40 40 ARG CA C 54.474 0.019 1 393 40 40 ARG CB C 29.745 0.050 1 394 40 40 ARG CG C 27.062 0.107 1 395 40 40 ARG CD C 43.240 0.099 1 396 40 40 ARG N N 123.383 0.001 1 397 41 41 PRO HA H 4.081 0.017 1 398 41 41 PRO HB2 H 1.518 0.005 2 399 41 41 PRO HB3 H 1.653 0.007 2 400 41 41 PRO HG2 H 0.985 0.009 2 401 41 41 PRO HG3 H 1.244 0.008 2 402 41 41 PRO HD2 H 3.227 0.013 2 403 41 41 PRO HD3 H 3.470 0.006 2 404 41 41 PRO C C 176.215 0.000 1 405 41 41 PRO CA C 63.151 0.046 1 406 41 41 PRO CB C 32.154 0.178 1 407 41 41 PRO CG C 26.911 0.076 1 408 41 41 PRO CD C 50.313 0.102 1 409 42 42 ALA H H 8.368 0.013 1 410 42 42 ALA HA H 4.447 0.006 1 411 42 42 ALA HB H 1.432 0.013 1 412 42 42 ALA C C 177.947 0.000 1 413 42 42 ALA CA C 51.741 0.014 1 414 42 42 ALA CB C 20.295 0.034 1 415 42 42 ALA N N 126.233 0.009 1 416 43 43 GLY H H 8.499 0.002 1 417 43 43 GLY HA2 H 3.940 0.013 1 418 43 43 GLY HA3 H 3.940 0.013 1 419 43 43 GLY C C 174.630 0.000 1 420 43 43 GLY CA C 45.871 0.115 1 421 43 43 GLY N N 108.071 0.113 1 422 44 44 LYS H H 8.485 0.000 1 423 44 44 LYS HA H 4.325 0.011 1 424 44 44 LYS HB2 H 1.866 0.003 2 425 44 44 LYS HB3 H 1.727 0.016 2 426 44 44 LYS HG2 H 1.437 0.004 2 427 44 44 LYS HG3 H 1.329 0.003 2 428 44 44 LYS HD2 H 1.695 0.009 2 429 44 44 LYS HD3 H 1.696 0.008 2 430 44 44 LYS HE2 H 2.961 0.010 1 431 44 44 LYS HE3 H 2.961 0.010 1 432 44 44 LYS CA C 56.012 0.083 1 433 44 44 LYS CB C 31.307 0.063 1 434 44 44 LYS CG C 25.051 0.105 1 435 44 44 LYS CD C 29.036 0.000 1 436 44 44 LYS N N 123.859 0.000 1 437 45 45 TRP H H 7.419 0.022 1 438 45 45 TRP HA H 4.317 0.010 1 439 45 45 TRP HB2 H 3.144 0.032 2 440 45 45 TRP HB3 H 3.179 0.016 2 441 45 45 TRP HD1 H 7.292 0.013 1 442 45 45 TRP HE1 H 9.975 0.004 1 443 45 45 TRP HE3 H 7.536 0.006 1 444 45 45 TRP HZ2 H 7.217 0.006 1 445 45 45 TRP HZ3 H 6.719 0.006 1 446 45 45 TRP HH2 H 6.576 0.008 1 447 45 45 TRP CA C 58.972 0.080 1 448 45 45 TRP CB C 29.468 0.029 1 449 45 45 TRP CD1 C 127.293 0.062 1 450 45 45 TRP CE3 C 121.278 0.153 1 451 45 45 TRP CZ2 C 113.881 0.191 1 452 45 45 TRP CZ3 C 120.538 0.158 1 453 45 45 TRP CH2 C 123.519 0.107 1 454 45 45 TRP N N 124.364 0.043 1 455 45 45 TRP NE1 N 130.582 0.038 1 456 46 46 GLU H H 7.623 0.002 1 457 46 46 GLU HA H 4.623 0.006 1 458 46 46 GLU CA C 53.864 0.000 1 459 46 46 GLU N N 124.890 0.058 1 460 47 47 CYS H H 9.574 0.003 1 461 47 47 CYS HA H 4.623 0.006 1 462 47 47 CYS HB2 H 2.475 0.000 2 463 47 47 CYS HB3 H 1.733 0.000 2 464 47 47 CYS N N 130.384 0.060 1 465 48 48 PRO HA H 4.704 0.005 1 466 48 48 PRO HB2 H 2.004 0.008 2 467 48 48 PRO HB3 H 2.441 0.008 2 468 48 48 PRO HG2 H 2.016 0.006 2 469 48 48 PRO HG3 H 1.985 0.038 2 470 48 48 PRO HD2 H 3.149 0.008 2 471 48 48 PRO HD3 H 3.516 0.006 2 472 48 48 PRO C C 177.973 0.000 1 473 48 48 PRO CA C 64.380 0.022 1 474 48 48 PRO CB C 31.545 0.079 1 475 48 48 PRO CG C 27.654 0.076 1 476 48 48 PRO CD C 50.439 0.056 1 477 49 49 TRP H H 8.504 0.007 1 478 49 49 TRP HA H 5.248 0.004 1 479 49 49 TRP HB2 H 2.356 0.011 2 480 49 49 TRP HB3 H 3.092 0.010 2 481 49 49 TRP HD1 H 7.585 0.022 1 482 49 49 TRP HE1 H 11.490 0.003 1 483 49 49 TRP HE3 H 7.214 0.011 1 484 49 49 TRP HZ2 H 7.602 0.005 1 485 49 49 TRP HZ3 H 6.811 0.017 1 486 49 49 TRP HH2 H 6.997 0.003 1 487 49 49 TRP C C 179.054 0.000 1 488 49 49 TRP CA C 56.304 0.050 1 489 49 49 TRP CB C 31.375 0.067 1 490 49 49 TRP CD1 C 124.832 0.125 1 491 49 49 TRP CE3 C 120.715 0.092 1 492 49 49 TRP CZ2 C 115.404 0.097 1 493 49 49 TRP CZ3 C 121.664 0.384 1 494 49 49 TRP CH2 C 124.619 0.081 1 495 49 49 TRP N N 124.314 0.029 1 496 49 49 TRP NE1 N 132.183 0.024 1 497 50 50 HIS H H 7.178 0.004 1 498 50 50 HIS HA H 4.479 0.010 1 499 50 50 HIS HB2 H 3.688 0.016 2 500 50 50 HIS HB3 H 3.056 0.013 2 501 50 50 HIS HD2 H 7.883 0.010 1 502 50 50 HIS HE1 H 8.148 0.003 1 503 50 50 HIS C C 175.070 0.000 1 504 50 50 HIS CA C 56.068 0.030 1 505 50 50 HIS CB C 28.267 0.076 1 506 50 50 HIS CD2 C 132.627 0.060 1 507 50 50 HIS CE1 C 139.878 0.170 1 508 50 50 HIS N N 110.531 0.022 1 509 51 51 GLN H H 7.243 0.003 1 510 51 51 GLN HA H 4.638 0.020 1 511 51 51 GLN HB2 H 1.711 0.013 2 512 51 51 GLN HB3 H 1.713 0.017 2 513 51 51 GLN HG2 H 2.382 0.011 2 514 51 51 GLN HG3 H 2.006 0.009 2 515 51 51 GLN HE21 H 8.020 0.002 1 516 51 51 GLN HE22 H 6.350 0.001 1 517 51 51 GLN C C 172.785 0.000 1 518 51 51 GLN CA C 54.266 0.031 1 519 51 51 GLN CB C 30.779 0.065 1 520 51 51 GLN CG C 33.657 0.078 1 521 51 51 GLN N N 118.176 0.032 1 522 51 51 GLN NE2 N 113.391 0.017 1 523 52 52 CYS H H 9.344 0.004 1 524 52 52 CYS HA H 4.049 0.010 1 525 52 52 CYS HB2 H 3.353 0.017 2 526 52 52 CYS HB3 H 2.732 0.005 2 527 52 52 CYS C C 177.807 0.000 1 528 52 52 CYS CA C 58.257 0.031 1 529 52 52 CYS CB C 31.165 0.025 1 530 52 52 CYS N N 123.532 0.011 1 531 53 53 ASP H H 9.185 0.010 1 532 53 53 ASP HA H 4.190 0.010 1 533 53 53 ASP HB2 H 2.459 0.008 2 534 53 53 ASP HB3 H 2.728 0.003 2 535 53 53 ASP C C 176.732 0.000 1 536 53 53 ASP CA C 57.384 0.036 1 537 53 53 ASP CB C 41.122 0.042 1 538 53 53 ASP N N 134.328 0.037 1 539 54 54 VAL H H 8.796 0.005 1 540 54 54 VAL HA H 3.877 0.002 1 541 54 54 VAL HB H 1.595 0.010 1 542 54 54 VAL HG1 H 1.130 0.005 2 543 54 54 VAL HG2 H 0.288 0.004 2 544 54 54 VAL C C 177.243 0.000 1 545 54 54 VAL CA C 65.092 0.067 1 546 54 54 VAL CB C 33.012 0.037 1 547 54 54 VAL CG1 C 21.777 0.055 2 548 54 54 VAL CG2 C 19.216 0.050 2 549 54 54 VAL N N 119.653 0.020 1 550 55 55 CYS H H 7.604 0.006 1 551 55 55 CYS HA H 5.112 0.005 1 552 55 55 CYS HB2 H 2.724 0.004 2 553 55 55 CYS HB3 H 3.487 0.003 2 554 55 55 CYS C C 176.818 0.000 1 555 55 55 CYS CA C 58.337 0.044 1 556 55 55 CYS CB C 34.324 0.018 1 557 55 55 CYS N N 115.992 0.023 1 558 56 56 GLY H H 8.548 0.003 1 559 56 56 GLY HA2 H 4.283 0.012 2 560 56 56 GLY HA3 H 3.805 0.018 2 561 56 56 GLY C C 173.824 0.000 1 562 56 56 GLY CA C 46.409 0.074 1 563 56 56 GLY N N 114.227 0.027 1 564 57 57 LYS H H 8.314 0.008 1 565 57 57 LYS HA H 4.412 0.011 1 566 57 57 LYS HB2 H 1.912 0.003 2 567 57 57 LYS HB3 H 2.029 0.017 2 568 57 57 LYS HG2 H 1.581 0.005 2 569 57 57 LYS HG3 H 1.783 0.000 2 570 57 57 LYS HD2 H 1.828 0.002 1 571 57 57 LYS HD3 H 1.828 0.002 1 572 57 57 LYS HE2 H 3.103 0.002 1 573 57 57 LYS HE3 H 3.103 0.002 1 574 57 57 LYS C C 175.055 0.000 1 575 57 57 LYS CA C 56.717 0.012 1 576 57 57 LYS CB C 33.143 0.122 1 577 57 57 LYS CG C 26.421 0.073 1 578 57 57 LYS CD C 28.869 0.041 1 579 57 57 LYS N N 122.126 0.022 1 580 58 58 GLU H H 8.502 0.003 1 581 58 58 GLU HA H 4.153 0.007 1 582 58 58 GLU HB2 H 2.056 0.002 2 583 58 58 GLU HB3 H 1.927 0.003 2 584 58 58 GLU HG2 H 2.406 0.007 2 585 58 58 GLU HG3 H 2.407 0.007 2 586 58 58 GLU C C 176.662 0.000 1 587 58 58 GLU CA C 57.913 0.123 1 588 58 58 GLU CB C 29.825 0.050 1 589 58 58 GLU CG C 36.078 0.017 1 590 58 58 GLU N N 120.782 0.007 1 591 59 59 ALA H H 7.812 0.006 1 592 59 59 ALA HA H 3.402 0.009 1 593 59 59 ALA HB H 0.734 0.012 1 594 59 59 ALA C C 175.529 0.000 1 595 59 59 ALA CA C 52.238 0.030 1 596 59 59 ALA CB C 19.006 0.066 1 597 59 59 ALA N N 127.052 0.034 1 598 60 60 ALA H H 8.356 0.005 1 599 60 60 ALA HA H 4.473 0.003 1 600 60 60 ALA HB H 1.347 0.006 1 601 60 60 ALA C C 176.087 0.000 1 602 60 60 ALA CA C 51.930 0.036 1 603 60 60 ALA CB C 23.146 0.041 1 604 60 60 ALA N N 122.703 0.032 1 605 61 61 SER H H 7.427 0.004 1 606 61 61 SER HA H 4.637 0.002 1 607 61 61 SER HB2 H 3.714 0.009 2 608 61 61 SER HB3 H 3.047 0.029 2 609 61 61 SER HG H 1.421 0.002 1 610 61 61 SER C C 171.865 0.000 1 611 61 61 SER CA C 58.060 0.029 1 612 61 61 SER CB C 66.719 0.103 1 613 61 61 SER N N 114.279 0.022 1 614 62 62 PHE H H 8.193 0.003 1 615 62 62 PHE HA H 4.342 0.011 1 616 62 62 PHE HB2 H 2.922 0.021 2 617 62 62 PHE HB3 H 2.445 0.014 2 618 62 62 PHE HD1 H 6.378 0.010 3 619 62 62 PHE HD2 H 6.378 0.010 3 620 62 62 PHE HE1 H 6.835 0.019 3 621 62 62 PHE HE2 H 6.835 0.019 3 622 62 62 PHE HZ H 6.840 0.016 1 623 62 62 PHE C C 174.547 0.000 1 624 62 62 PHE CA C 57.701 0.073 1 625 62 62 PHE CB C 41.207 0.081 1 626 62 62 PHE CD1 C 132.158 0.137 3 627 62 62 PHE CD2 C 132.158 0.137 3 628 62 62 PHE CE1 C 130.913 0.128 3 629 62 62 PHE CE2 C 130.913 0.128 3 630 62 62 PHE CZ C 129.494 0.107 1 631 62 62 PHE N N 123.075 0.021 1 632 63 63 CYS H H 9.106 0.004 1 633 63 63 CYS HA H 4.297 0.011 1 634 63 63 CYS HB2 H 2.800 0.015 2 635 63 63 CYS HB3 H 2.797 0.015 2 636 63 63 CYS C C 176.289 0.000 1 637 63 63 CYS CA C 61.098 0.067 1 638 63 63 CYS CB C 29.621 0.038 1 639 63 63 CYS N N 126.326 0.028 1 640 64 64 GLU H H 8.911 0.006 1 641 64 64 GLU HA H 4.887 0.016 1 642 64 64 GLU HB2 H 2.122 0.007 2 643 64 64 GLU HB3 H 2.120 0.007 2 644 64 64 GLU HG2 H 2.966 0.009 2 645 64 64 GLU HG3 H 2.555 0.016 2 646 64 64 GLU C C 177.682 0.000 1 647 64 64 GLU CA C 58.619 0.024 1 648 64 64 GLU CB C 30.567 0.048 1 649 64 64 GLU CG C 38.672 0.073 1 650 64 64 GLU N N 124.601 0.050 1 651 65 65 MET H H 9.972 0.004 1 652 65 65 MET HA H 4.536 0.004 1 653 65 65 MET HB2 H 1.652 0.008 2 654 65 65 MET HB3 H 1.167 0.007 2 655 65 65 MET HG2 H 2.386 0.004 2 656 65 65 MET HG3 H 2.245 0.011 2 657 65 65 MET C C 173.906 0.000 1 658 65 65 MET CA C 56.157 0.029 1 659 65 65 MET CB C 33.770 0.106 1 660 65 65 MET CG C 33.384 0.074 1 661 65 65 MET N N 121.669 0.034 1 662 66 66 CYS H H 8.286 0.014 1 663 66 66 CYS HA H 3.424 0.011 1 664 66 66 CYS HB2 H 3.097 0.009 2 665 66 66 CYS HB3 H 2.883 0.014 2 666 66 66 CYS CA C 57.581 0.030 1 667 66 66 CYS CB C 29.900 0.026 1 668 66 66 CYS N N 127.827 0.021 1 669 67 67 PRO HA H 4.660 0.023 1 670 67 67 PRO HB2 H 2.384 0.009 2 671 67 67 PRO HB3 H 2.082 0.002 2 672 67 67 PRO HG2 H 2.031 0.004 2 673 67 67 PRO HG3 H 1.864 0.010 2 674 67 67 PRO HD2 H 2.911 0.013 2 675 67 67 PRO HD3 H 3.377 0.016 2 676 67 67 PRO C C 176.387 0.000 1 677 67 67 PRO CA C 64.462 0.119 1 678 67 67 PRO CB C 31.018 0.063 1 679 67 67 PRO CG C 27.798 0.039 1 680 67 67 PRO CD C 49.768 0.063 1 681 68 68 SER H H 8.864 0.003 1 682 68 68 SER HA H 5.148 0.009 1 683 68 68 SER HB2 H 4.048 0.011 2 684 68 68 SER HB3 H 3.733 0.003 2 685 68 68 SER HG H 4.301 0.000 1 686 68 68 SER C C 173.421 0.000 1 687 68 68 SER CA C 59.799 0.046 1 688 68 68 SER CB C 64.047 0.083 1 689 68 68 SER N N 122.983 0.022 1 690 69 69 SER H H 7.874 0.006 1 691 69 69 SER HA H 4.443 0.020 1 692 69 69 SER HB2 H 4.304 0.009 2 693 69 69 SER HB3 H 3.255 0.019 2 694 69 69 SER C C 171.436 0.000 1 695 69 69 SER CA C 56.585 0.036 1 696 69 69 SER CB C 63.959 0.104 1 697 69 69 SER N N 115.147 0.048 1 698 70 70 PHE H H 8.192 0.004 1 699 70 70 PHE HA H 6.052 0.004 1 700 70 70 PHE HB2 H 3.091 0.007 2 701 70 70 PHE HB3 H 2.208 0.008 2 702 70 70 PHE HD1 H 7.435 0.018 3 703 70 70 PHE HD2 H 7.435 0.018 3 704 70 70 PHE HE1 H 7.274 0.000 3 705 70 70 PHE HE2 H 7.274 0.000 3 706 70 70 PHE HZ H 7.477 0.000 1 707 70 70 PHE C C 176.905 0.000 1 708 70 70 PHE CA C 57.026 0.028 1 709 70 70 PHE CB C 45.774 0.099 1 710 70 70 PHE N N 112.477 0.033 1 711 71 71 CYS H H 9.511 0.007 1 712 71 71 CYS HA H 4.806 0.014 1 713 71 71 CYS HB2 H 2.742 0.009 2 714 71 71 CYS HB3 H 3.522 0.012 2 715 71 71 CYS C C 174.332 0.000 1 716 71 71 CYS CA C 58.618 0.024 1 717 71 71 CYS CB C 30.249 0.048 1 718 71 71 CYS N N 121.843 0.026 1 719 72 72 LYS H H 8.804 0.003 1 720 72 72 LYS HA H 3.679 0.023 1 721 72 72 LYS HB2 H 1.781 0.005 1 722 72 72 LYS HB3 H 1.782 0.005 1 723 72 72 LYS HG2 H 1.461 0.024 2 724 72 72 LYS HG3 H 1.185 0.014 2 725 72 72 LYS HD2 H 1.665 0.009 1 726 72 72 LYS HD3 H 1.665 0.009 1 727 72 72 LYS HE2 H 2.931 0.006 1 728 72 72 LYS HE3 H 2.931 0.006 1 729 72 72 LYS C C 177.831 0.000 1 730 72 72 LYS CA C 60.445 0.059 1 731 72 72 LYS CB C 32.277 0.013 1 732 72 72 LYS CG C 26.223 0.056 1 733 72 72 LYS CD C 29.428 0.095 1 734 72 72 LYS CE C 41.770 0.039 1 735 72 72 LYS N N 118.091 0.015 1 736 73 73 GLN H H 8.139 0.001 1 737 73 73 GLN HA H 4.078 0.006 1 738 73 73 GLN HB2 H 1.454 0.010 2 739 73 73 GLN HB3 H 1.658 0.014 2 740 73 73 GLN HG2 H 2.059 0.011 2 741 73 73 GLN HG3 H 2.091 0.018 2 742 73 73 GLN HE21 H 6.857 0.000 1 743 73 73 GLN HE22 H 7.493 0.001 1 744 73 73 GLN C C 177.491 0.000 1 745 73 73 GLN CA C 57.894 0.022 1 746 73 73 GLN CB C 28.754 0.024 1 747 73 73 GLN CG C 33.808 0.014 1 748 73 73 GLN N N 118.381 0.033 1 749 73 73 GLN NE2 N 112.729 0.014 1 750 74 74 HIS H H 7.628 0.002 1 751 74 74 HIS HA H 5.015 0.011 1 752 74 74 HIS HB2 H 3.302 0.005 2 753 74 74 HIS HB3 H 3.673 0.008 2 754 74 74 HIS HD2 H 7.450 0.003 1 755 74 74 HIS HE1 H 7.870 0.002 1 756 74 74 HIS C C 174.206 0.000 1 757 74 74 HIS CA C 57.692 0.038 1 758 74 74 HIS CB C 32.739 0.027 1 759 74 74 HIS CD2 C 119.091 0.057 1 760 74 74 HIS CE1 C 138.671 0.089 1 761 74 74 HIS N N 117.140 0.030 1 762 75 75 ARG H H 7.415 0.002 1 763 75 75 ARG HA H 3.699 0.010 1 764 75 75 ARG HB2 H 1.758 0.014 2 765 75 75 ARG HB3 H 1.754 0.019 2 766 75 75 ARG HG2 H 1.512 0.009 2 767 75 75 ARG HG3 H 1.769 0.008 2 768 75 75 ARG HD2 H 3.097 0.013 2 769 75 75 ARG HD3 H 2.701 0.013 2 770 75 75 ARG C C 176.493 0.000 1 771 75 75 ARG CA C 57.925 0.067 1 772 75 75 ARG CB C 30.179 0.023 1 773 75 75 ARG CG C 24.882 0.085 1 774 75 75 ARG CD C 44.367 0.113 1 775 75 75 ARG N N 115.977 0.019 1 776 76 76 GLU H H 8.094 0.004 1 777 76 76 GLU HA H 3.955 0.028 1 778 76 76 GLU HB2 H 1.966 0.010 2 779 76 76 GLU HB3 H 1.893 0.019 2 780 76 76 GLU HG2 H 2.199 0.020 2 781 76 76 GLU HG3 H 2.197 0.021 2 782 76 76 GLU C C 177.401 0.000 1 783 76 76 GLU CA C 58.208 0.061 1 784 76 76 GLU CB C 28.668 0.049 1 785 76 76 GLU CG C 35.782 0.033 1 786 76 76 GLU N N 123.649 0.006 1 787 77 77 GLY H H 8.831 0.005 1 788 77 77 GLY HA2 H 3.701 0.004 2 789 77 77 GLY HA3 H 4.107 0.015 2 790 77 77 GLY C C 174.193 0.000 1 791 77 77 GLY CA C 45.502 0.043 1 792 77 77 GLY N N 114.787 0.006 1 793 78 78 MET H H 7.320 0.003 1 794 78 78 MET HA H 4.608 0.007 1 795 78 78 MET HB2 H 0.950 0.016 2 796 78 78 MET HB3 H 1.052 0.012 2 797 78 78 MET HG2 H 1.880 0.008 2 798 78 78 MET HG3 H 1.879 0.007 2 799 78 78 MET C C 175.808 0.000 1 800 78 78 MET CA C 53.865 0.067 1 801 78 78 MET CB C 33.146 0.080 1 802 78 78 MET CG C 32.663 0.089 1 803 78 78 MET N N 115.494 0.018 1 804 79 79 LEU H H 6.783 0.004 1 805 79 79 LEU HA H 5.083 0.011 1 806 79 79 LEU HB2 H 1.496 0.022 2 807 79 79 LEU HB3 H 1.129 0.012 2 808 79 79 LEU HG H 1.443 0.019 1 809 79 79 LEU HD1 H 0.885 0.008 2 810 79 79 LEU HD2 H 0.809 0.027 2 811 79 79 LEU C C 175.580 0.000 1 812 79 79 LEU CA C 52.710 0.031 1 813 79 79 LEU CB C 46.268 0.077 1 814 79 79 LEU CG C 26.514 0.038 1 815 79 79 LEU CD1 C 23.877 0.053 2 816 79 79 LEU CD2 C 27.638 0.049 2 817 79 79 LEU N N 116.112 0.018 1 818 80 80 PHE H H 9.296 0.008 1 819 80 80 PHE HA H 4.773 0.006 1 820 80 80 PHE HB2 H 3.083 0.008 2 821 80 80 PHE HB3 H 2.897 0.004 2 822 80 80 PHE HD1 H 7.114 0.008 3 823 80 80 PHE HD2 H 7.114 0.008 3 824 80 80 PHE HE1 H 7.172 0.010 3 825 80 80 PHE HE2 H 7.172 0.010 3 826 80 80 PHE HZ H 7.205 0.001 1 827 80 80 PHE C C 174.354 0.000 1 828 80 80 PHE CA C 56.225 0.030 1 829 80 80 PHE CB C 42.377 0.055 1 830 80 80 PHE CD1 C 132.434 0.093 3 831 80 80 PHE CD2 C 132.434 0.093 3 832 80 80 PHE CE1 C 130.916 0.092 3 833 80 80 PHE CE2 C 130.916 0.092 3 834 80 80 PHE N N 121.484 0.025 1 835 81 81 ILE H H 8.798 0.001 1 836 81 81 ILE HA H 4.088 0.004 1 837 81 81 ILE HB H 1.851 0.003 1 838 81 81 ILE HG12 H 1.569 0.002 2 839 81 81 ILE HG13 H 1.183 0.010 2 840 81 81 ILE HG2 H 0.835 0.004 1 841 81 81 ILE HD1 H 0.843 0.007 1 842 81 81 ILE C C 176.829 0.000 1 843 81 81 ILE CA C 60.636 0.034 1 844 81 81 ILE CB C 37.486 0.027 1 845 81 81 ILE CG1 C 27.516 0.020 1 846 81 81 ILE CG2 C 17.208 0.030 1 847 81 81 ILE CD1 C 12.196 0.059 1 848 81 81 ILE N N 123.854 0.009 1 849 82 82 SER H H 8.898 0.016 1 850 82 82 SER HA H 4.530 0.008 1 851 82 82 SER HB2 H 4.194 0.014 2 852 82 82 SER HB3 H 4.190 0.011 2 853 82 82 SER C C 177.460 0.000 1 854 82 82 SER CA C 58.180 0.058 1 855 82 82 SER CB C 64.054 0.088 1 856 82 82 SER N N 124.730 0.025 1 857 83 83 LYS H H 9.269 0.001 1 858 83 83 LYS HA H 4.198 0.020 1 859 83 83 LYS HB2 H 1.885 0.014 2 860 83 83 LYS HB3 H 1.932 0.026 2 861 83 83 LYS HG2 H 1.579 0.008 2 862 83 83 LYS HG3 H 1.581 0.008 2 863 83 83 LYS HD2 H 1.738 0.002 1 864 83 83 LYS HD3 H 1.738 0.002 1 865 83 83 LYS HE2 H 3.048 0.005 1 866 83 83 LYS HE3 H 3.048 0.005 1 867 83 83 LYS C C 177.173 0.000 1 868 83 83 LYS CA C 57.848 0.042 1 869 83 83 LYS CB C 32.376 0.072 1 870 83 83 LYS CG C 25.160 0.028 1 871 83 83 LYS CD C 28.887 0.036 1 872 83 83 LYS CE C 41.922 0.088 1 873 83 83 LYS N N 129.518 0.021 1 874 84 84 LEU H H 8.364 0.002 1 875 84 84 LEU HA H 4.284 0.018 1 876 84 84 LEU HB2 H 1.591 0.016 2 877 84 84 LEU HB3 H 1.649 0.001 2 878 84 84 LEU HG H 1.587 0.014 1 879 84 84 LEU HD1 H 0.927 0.018 2 880 84 84 LEU HD2 H 0.898 0.015 2 881 84 84 LEU C C 178.443 0.000 1 882 84 84 LEU CA C 56.827 0.072 1 883 84 84 LEU CB C 41.901 0.020 1 884 84 84 LEU CG C 27.336 0.046 1 885 84 84 LEU CD1 C 24.321 0.000 2 886 84 84 LEU CD2 C 23.895 0.000 2 887 84 84 LEU N N 120.539 0.033 1 888 85 85 ASP H H 7.326 0.004 1 889 85 85 ASP HA H 4.737 0.021 1 890 85 85 ASP HB2 H 3.039 0.004 2 891 85 85 ASP HB3 H 2.493 0.015 2 892 85 85 ASP C C 177.413 0.000 1 893 85 85 ASP CA C 53.056 0.014 1 894 85 85 ASP CB C 42.065 0.026 1 895 85 85 ASP N N 114.333 0.030 1 896 86 86 GLY H H 7.901 0.003 1 897 86 86 GLY HA2 H 3.854 0.003 2 898 86 86 GLY HA3 H 4.120 0.018 2 899 86 86 GLY C C 174.036 0.000 1 900 86 86 GLY CA C 46.037 0.041 1 901 86 86 GLY N N 108.607 0.010 1 902 87 87 ARG H H 7.948 0.002 1 903 87 87 ARG HA H 4.345 0.002 1 904 87 87 ARG HB2 H 1.567 0.026 2 905 87 87 ARG HB3 H 1.999 0.004 2 906 87 87 ARG HG2 H 1.625 0.011 2 907 87 87 ARG HG3 H 1.619 0.010 2 908 87 87 ARG HD2 H 3.077 0.005 2 909 87 87 ARG HD3 H 3.225 0.008 2 910 87 87 ARG C C 175.968 0.000 1 911 87 87 ARG CA C 56.810 0.036 1 912 87 87 ARG CB C 31.934 0.063 1 913 87 87 ARG CG C 27.306 0.155 1 914 87 87 ARG CD C 44.143 0.067 1 915 87 87 ARG N N 120.598 0.024 1 916 88 88 LEU H H 8.968 0.004 1 917 88 88 LEU HA H 4.576 0.011 1 918 88 88 LEU HB2 H 1.996 0.008 2 919 88 88 LEU HB3 H 1.705 0.021 2 920 88 88 LEU HG H 1.604 0.029 1 921 88 88 LEU HD1 H 0.932 0.014 2 922 88 88 LEU HD2 H 0.841 0.018 2 923 88 88 LEU C C 176.060 0.000 1 924 88 88 LEU CA C 55.558 0.037 1 925 88 88 LEU CB C 42.815 0.076 1 926 88 88 LEU CG C 27.290 0.080 1 927 88 88 LEU CD1 C 25.627 0.101 2 928 88 88 LEU CD2 C 24.228 0.005 2 929 88 88 LEU N N 126.752 0.015 1 930 89 89 SER H H 9.083 0.002 1 931 89 89 SER HA H 6.146 0.004 1 932 89 89 SER HB2 H 3.608 0.026 2 933 89 89 SER HB3 H 3.698 0.022 2 934 89 89 SER C C 174.338 0.000 1 935 89 89 SER CA C 56.311 0.071 1 936 89 89 SER CB C 67.072 0.035 1 937 89 89 SER N N 118.859 0.021 1 938 90 90 CYS H H 10.389 0.008 1 939 90 90 CYS HA H 5.815 0.011 1 940 90 90 CYS HB2 H 3.959 0.009 2 941 90 90 CYS HB3 H 3.028 0.005 2 942 90 90 CYS C C 176.386 0.000 1 943 90 90 CYS CA C 58.908 0.028 1 944 90 90 CYS CB C 29.444 0.016 1 945 90 90 CYS N N 128.907 0.033 1 946 91 91 THR H H 8.435 0.002 1 947 91 91 THR HA H 4.398 0.010 1 948 91 91 THR HB H 4.613 0.007 1 949 91 91 THR HG2 H 1.403 0.010 1 950 91 91 THR C C 175.912 0.000 1 951 91 91 THR CA C 63.576 0.016 1 952 91 91 THR CB C 69.172 0.025 1 953 91 91 THR CG2 C 21.583 0.090 1 954 91 91 THR N N 108.692 0.028 1 955 92 92 GLU H H 8.626 0.002 1 956 92 92 GLU HA H 4.280 0.017 1 957 92 92 GLU HB2 H 1.392 0.010 2 958 92 92 GLU HB3 H 1.905 0.005 2 959 92 92 GLU HG2 H 2.231 0.021 2 960 92 92 GLU HG3 H 2.268 0.022 2 961 92 92 GLU C C 175.937 0.000 1 962 92 92 GLU CA C 56.582 0.050 1 963 92 92 GLU CB C 28.887 0.012 1 964 92 92 GLU CG C 36.303 0.039 1 965 92 92 GLU N N 123.418 0.033 1 966 93 93 HIS H H 7.244 0.006 1 967 93 93 HIS HA H 4.789 0.005 1 968 93 93 HIS HB2 H 3.405 0.011 2 969 93 93 HIS HB3 H 3.117 0.011 2 970 93 93 HIS HD2 H 7.379 0.007 1 971 93 93 HIS HE1 H 7.684 0.002 1 972 93 93 HIS C C 174.016 0.000 1 973 93 93 HIS CA C 54.275 0.023 1 974 93 93 HIS CB C 29.373 0.048 1 975 93 93 HIS CD2 C 130.513 0.086 1 976 93 93 HIS CE1 C 138.815 0.097 1 977 93 93 HIS N N 117.178 0.019 1 978 94 94 ASP H H 7.975 0.002 1 979 94 94 ASP HA H 4.438 0.001 1 980 94 94 ASP HB2 H 2.668 0.010 2 981 94 94 ASP HB3 H 2.611 0.013 2 982 94 94 ASP CA C 56.204 0.022 1 983 94 94 ASP CB C 42.248 0.007 1 984 94 94 ASP N N 127.477 0.013 1 stop_ save_