data_27595 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential backbone resonance assignment of AT-rich interaction domain of BAF200 ; _BMRB_accession_number 27595 _BMRB_flat_file_name bmr27595.str _Entry_type original _Submission_date 2018-09-03 _Accession_date 2018-09-03 _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 Bastiray Abhishek . . 2 Giri Malyasree . . 3 Singh Mahavir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 542 "13C chemical shifts" 417 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-11 update BMRB 'update entry citation' 2018-12-12 original author 'original release' stop_ _Original_release_date 2018-09-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequential backbone resonance assignment of AT-rich interaction domain of human BAF200 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30535613 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bastiray Abhishek . . 2 Giri Malyasree . . 3 Singh Mahavir . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 115 _Page_last 119 _Year 2019 _Details . loop_ _Keyword ARID BAF200 'Backbone assignment' NMR 'SWI/SNF complex' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BAF200 ARID monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ARID monomer' $BAF200_ARID stop_ _System_molecular_weight 13311.04 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BAF200_ARID _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BAF200_ARID _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'DNA binding' 'chromatin remodelling' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MANSTGKAPPDERRKGLAFL DELRQFHHSRGSPFKKIPAV GGKELDLHGLYTRVTTLGGF AKVSEKNQWGEIVEEFNFPR SCSNAAFALKQYYLRYLEKY EKVHHFGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASN 4 SER 5 THR 6 GLY 7 LYS 8 ALA 9 PRO 10 PRO 11 ASP 12 GLU 13 ARG 14 ARG 15 LYS 16 GLY 17 LEU 18 ALA 19 PHE 20 LEU 21 ASP 22 GLU 23 LEU 24 ARG 25 GLN 26 PHE 27 HIS 28 HIS 29 SER 30 ARG 31 GLY 32 SER 33 PRO 34 PHE 35 LYS 36 LYS 37 ILE 38 PRO 39 ALA 40 VAL 41 GLY 42 GLY 43 LYS 44 GLU 45 LEU 46 ASP 47 LEU 48 HIS 49 GLY 50 LEU 51 TYR 52 THR 53 ARG 54 VAL 55 THR 56 THR 57 LEU 58 GLY 59 GLY 60 PHE 61 ALA 62 LYS 63 VAL 64 SER 65 GLU 66 LYS 67 ASN 68 GLN 69 TRP 70 GLY 71 GLU 72 ILE 73 VAL 74 GLU 75 GLU 76 PHE 77 ASN 78 PHE 79 PRO 80 ARG 81 SER 82 CYS 83 SER 84 ASN 85 ALA 86 ALA 87 PHE 88 ALA 89 LEU 90 LYS 91 GLN 92 TYR 93 TYR 94 LEU 95 ARG 96 TYR 97 LEU 98 GLU 99 LYS 100 TYR 101 GLU 102 LYS 103 VAL 104 HIS 105 HIS 106 PHE 107 GLY 108 LEU 109 GLU 110 HIS 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q68CP9 ARID2 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BAF200_ARID Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $BAF200_ARID 'recombinant technology' . Escherichia coli K12 BL21(DE3) pET21a 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 $BAF200_ARID 0.5 mM '[U-99% 15N]' D2O 10 % [U-2H] 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BAF200_ARID 0.6 mM '[U-99% 13C; U-99% 15N]' D2O 10 % [U-2H] 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 'dihedral angles' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DRX _Field_strength 600 _Details '600 MHz Agilent DDS2' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ARID monomer' _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 HA H 4.335 0.02 1 2 1 1 MET HB2 H 2.044 0.00 2 3 1 1 MET HB3 H 1.777 0.00 2 4 1 1 MET HE H 1.362 0.00 1 5 1 1 MET C C 177.331 0.04 1 6 1 1 MET CA C 55.781 0.48 1 7 1 1 MET CB C 42.304 0.23 1 8 1 1 MET CG C 32.675 0.00 1 9 2 2 ALA H H 8.238 0.07 1 10 2 2 ALA CA C 52.846 0.08 1 11 2 2 ALA CB C 19.178 0.17 1 12 2 2 ALA N N 124.035 0.86 1 13 3 3 ASN H H 8.021 0.01 1 14 3 3 ASN HA H 4.412 0.02 1 15 3 3 ASN HB2 H 2.921 0.03 2 16 3 3 ASN HB3 H 2.922 0.03 2 17 3 3 ASN C C 174.373 0.06 1 18 3 3 ASN CA C 54.168 0.56 1 19 3 3 ASN CB C 40.332 0.65 1 20 3 3 ASN N N 118.715 0.05 1 21 4 4 SER H H 8.533 0.00 1 22 4 4 SER HA H 4.518 0.00 1 23 4 4 SER HB2 H 3.852 0.01 2 24 4 4 SER HB3 H 3.852 0.01 2 25 4 4 SER C C 175.281 0.02 1 26 4 4 SER CA C 58.376 0.14 1 27 4 4 SER CB C 63.848 0.07 1 28 4 4 SER N N 121.685 0.05 1 29 5 5 THR H H 8.301 0.00 1 30 5 5 THR HA H 4.318 0.03 1 31 5 5 THR HB H 4.107 0.00 1 32 5 5 THR C C 175.175 0.03 1 33 5 5 THR CA C 62.165 0.05 1 34 5 5 THR CB C 69.660 0.07 1 35 5 5 THR N N 115.264 0.04 1 36 6 6 GLY H H 8.359 0.00 1 37 6 6 GLY HA2 H 4.103 0.01 2 38 6 6 GLY HA3 H 3.588 0.01 2 39 6 6 GLY C C 173.601 0.12 1 40 6 6 GLY CA C 45.073 0.18 1 41 6 6 GLY N N 111.152 0.11 1 42 7 7 LYS H H 7.543 0.00 1 43 7 7 LYS HA H 4.305 0.03 1 44 7 7 LYS HB2 H 1.713 0.04 2 45 7 7 LYS HB3 H 1.606 0.18 2 46 7 7 LYS HG2 H 1.446 0.00 2 47 7 7 LYS HG3 H 1.444 0.00 2 48 7 7 LYS HE2 H 2.986 0.00 2 49 7 7 LYS HE3 H 2.986 0.00 2 50 7 7 LYS C C 175.079 0.04 1 51 7 7 LYS CA C 55.826 0.50 1 52 7 7 LYS CB C 33.646 0.45 1 53 7 7 LYS CG C 24.505 0.05 1 54 7 7 LYS CD C 29.173 0.08 1 55 7 7 LYS CE C 42.362 0.28 1 56 7 7 LYS N N 120.437 0.09 1 57 8 8 ALA H H 8.456 0.05 1 58 8 8 ALA C C 176.086 0.00 1 59 8 8 ALA CA C 50.574 0.00 1 60 8 8 ALA CB C 18.216 0.00 1 61 8 8 ALA N N 127.469 0.19 1 62 10 10 PRO HA H 4.219 0.30 1 63 10 10 PRO HB2 H 2.276 0.02 2 64 10 10 PRO HB3 H 1.963 0.07 2 65 10 10 PRO HG2 H 1.942 0.04 2 66 10 10 PRO HG3 H 1.919 0.07 2 67 10 10 PRO HD2 H 4.062 0.30 2 68 10 10 PRO HD3 H 4.069 0.31 2 69 10 10 PRO C C 176.861 0.00 1 70 10 10 PRO CA C 63.507 0.05 1 71 10 10 PRO CB C 32.110 0.06 1 72 10 10 PRO CG C 27.588 0.00 1 73 10 10 PRO CD C 50.490 0.00 1 74 11 11 ASP H H 8.401 0.00 1 75 11 11 ASP HA H 4.538 0.01 1 76 11 11 ASP HB2 H 2.679 0.01 2 77 11 11 ASP HB3 H 2.651 0.03 2 78 11 11 ASP HD2 H 6.675 0.00 1 79 11 11 ASP C C 176.839 0.02 1 80 11 11 ASP CA C 54.532 0.04 1 81 11 11 ASP CB C 41.184 0.06 1 82 11 11 ASP N N 120.065 0.16 1 83 12 12 GLU H H 8.440 0.01 1 84 12 12 GLU HA H 4.189 0.01 1 85 12 12 GLU HB2 H 2.063 0.14 2 86 12 12 GLU HB3 H 1.964 0.01 2 87 12 12 GLU HG2 H 2.269 0.00 2 88 12 12 GLU HG3 H 2.269 0.00 2 89 12 12 GLU C C 177.420 0.11 1 90 12 12 GLU CA C 57.607 0.08 1 91 12 12 GLU CB C 30.097 0.10 1 92 12 12 GLU CG C 36.209 0.00 1 93 12 12 GLU N N 122.085 0.04 1 94 13 13 ARG H H 8.288 0.00 1 95 13 13 ARG HA H 4.252 0.01 1 96 13 13 ARG HB2 H 1.820 0.01 2 97 13 13 ARG HB3 H 1.630 0.02 2 98 13 13 ARG HD2 H 3.210 0.00 2 99 13 13 ARG HD3 H 3.210 0.00 2 100 13 13 ARG HE H 8.821 0.00 1 101 13 13 ARG C C 175.055 1.58 1 102 13 13 ARG CA C 57.405 0.08 1 103 13 13 ARG CB C 30.296 0.06 1 104 13 13 ARG CG C 27.251 0.00 1 105 13 13 ARG CD C 43.283 0.00 1 106 13 13 ARG N N 121.051 0.04 1 107 14 14 ARG H H 8.168 0.02 1 108 14 14 ARG HA H 4.183 0.02 1 109 14 14 ARG HB2 H 1.770 0.07 2 110 14 14 ARG HB3 H 1.832 0.01 2 111 14 14 ARG HG2 H 1.671 0.00 2 112 14 14 ARG HG3 H 1.671 0.00 2 113 14 14 ARG HD2 H 3.210 0.00 2 114 14 14 ARG HD3 H 3.210 0.00 2 115 14 14 ARG HH11 H 6.564 0.00 2 116 14 14 ARG HH12 H 6.564 0.00 2 117 14 14 ARG HH21 H 6.564 0.00 2 118 14 14 ARG HH22 H 6.564 0.00 2 119 14 14 ARG C C 178.015 0.81 1 120 14 14 ARG CA C 57.616 0.19 1 121 14 14 ARG CB C 30.336 0.08 1 122 14 14 ARG CG C 27.501 0.00 1 123 14 14 ARG CD C 43.300 0.00 1 124 14 14 ARG N N 121.391 1.86 1 125 15 15 LYS H H 8.242 0.01 1 126 15 15 LYS HA H 4.128 0.01 1 127 15 15 LYS HB2 H 1.730 0.01 2 128 15 15 LYS HB3 H 1.716 0.02 2 129 15 15 LYS HG2 H 1.420 0.00 2 130 15 15 LYS HG3 H 1.420 0.00 2 131 15 15 LYS HE2 H 2.972 0.00 2 132 15 15 LYS HE3 H 2.976 0.00 2 133 15 15 LYS C C 178.254 0.02 1 134 15 15 LYS CA C 58.096 0.07 1 135 15 15 LYS CB C 32.718 0.05 1 136 15 15 LYS CG C 24.810 0.00 1 137 15 15 LYS CD C 29.265 0.00 1 138 15 15 LYS CE C 42.154 0.00 1 139 15 15 LYS N N 121.442 0.08 1 140 16 16 GLY H H 8.358 0.00 1 141 16 16 GLY HA2 H 3.934 0.00 2 142 16 16 GLY HA3 H 3.645 0.01 2 143 16 16 GLY C C 175.295 0.00 1 144 16 16 GLY CA C 46.489 0.03 1 145 16 16 GLY N N 109.134 0.08 1 146 17 17 LEU H H 7.925 0.00 1 147 17 17 LEU HA H 4.266 0.02 1 148 17 17 LEU HB2 H 1.638 0.04 2 149 17 17 LEU HB3 H 1.609 0.03 2 150 17 17 LEU HG H 1.657 0.00 1 151 17 17 LEU HD1 H 0.889 0.00 2 152 17 17 LEU HD2 H 0.889 0.00 2 153 17 17 LEU C C 178.541 0.03 1 154 17 17 LEU CA C 56.727 0.06 1 155 17 17 LEU CB C 42.151 0.05 1 156 17 17 LEU CG C 27.110 0.00 1 157 17 17 LEU CD1 C 25.129 0.00 2 158 17 17 LEU CD2 C 23.111 0.00 2 159 17 17 LEU N N 122.229 0.06 1 160 18 18 ALA H H 8.304 0.00 1 161 18 18 ALA HA H 4.268 0.02 1 162 18 18 ALA HB H 1.715 0.16 1 163 18 18 ALA C C 179.596 0.01 1 164 18 18 ALA CA C 53.982 0.06 1 165 18 18 ALA CB C 18.302 0.12 1 166 18 18 ALA N N 123.783 0.05 1 167 19 19 PHE H H 8.190 0.01 1 168 19 19 PHE HA H 4.153 0.01 1 169 19 19 PHE HB2 H 2.825 0.03 2 170 19 19 PHE HB3 H 2.866 0.04 2 171 19 19 PHE HD1 H 6.941 0.00 3 172 19 19 PHE HD2 H 6.941 0.00 3 173 19 19 PHE C C 176.560 0.01 1 174 19 19 PHE CA C 61.409 0.04 1 175 19 19 PHE CB C 39.099 0.08 1 176 19 19 PHE N N 120.957 0.03 1 177 20 20 LEU H H 8.221 0.00 1 178 20 20 LEU HA H 3.772 0.01 1 179 20 20 LEU HB2 H 1.880 0.02 2 180 20 20 LEU HB3 H 1.581 0.03 2 181 20 20 LEU HG H 1.607 0.00 1 182 20 20 LEU HD1 H 1.030 0.00 2 183 20 20 LEU HD2 H 1.030 0.00 2 184 20 20 LEU C C 178.837 0.02 1 185 20 20 LEU CA C 57.848 0.07 1 186 20 20 LEU CB C 41.526 0.04 1 187 20 20 LEU CG C 27.365 0.00 1 188 20 20 LEU CD1 C 24.454 0.00 2 189 20 20 LEU CD2 C 24.454 0.00 2 190 20 20 LEU N N 118.124 0.06 1 191 21 21 ASP H H 7.553 0.00 1 192 21 21 ASP HA H 4.402 0.02 1 193 21 21 ASP HB2 H 2.688 0.02 2 194 21 21 ASP HB3 H 2.689 0.02 2 195 21 21 ASP C C 176.999 0.00 1 196 21 21 ASP CA C 57.660 0.03 1 197 21 21 ASP CB C 40.664 0.09 1 198 21 21 ASP N N 118.350 0.05 1 199 22 22 GLU H H 7.928 0.00 1 200 22 22 GLU HA H 3.959 0.02 1 201 22 22 GLU HB2 H 1.962 0.02 2 202 22 22 GLU HB3 H 1.997 0.06 2 203 22 22 GLU HG2 H 2.268 0.08 2 204 22 22 GLU HG3 H 2.333 0.01 2 205 22 22 GLU C C 179.413 0.09 1 206 22 22 GLU CA C 59.438 0.05 1 207 22 22 GLU CB C 29.030 0.08 1 208 22 22 GLU CG C 36.505 0.00 1 209 22 22 GLU N N 122.137 0.05 1 210 23 23 LEU H H 8.622 0.00 1 211 23 23 LEU HA H 3.721 0.01 1 212 23 23 LEU HB2 H 1.493 0.04 2 213 23 23 LEU HB3 H 1.211 0.38 2 214 23 23 LEU HG H 1.520 0.00 1 215 23 23 LEU HD1 H 0.510 0.00 2 216 23 23 LEU HD2 H 0.510 0.00 2 217 23 23 LEU C C 179.357 0.07 1 218 23 23 LEU CA C 57.360 0.04 1 219 23 23 LEU CB C 42.152 0.03 1 220 23 23 LEU CG C 25.762 0.00 1 221 23 23 LEU CD1 C 23.046 0.00 2 222 23 23 LEU CD2 C 23.046 0.00 2 223 23 23 LEU N N 122.775 0.06 1 224 24 24 ARG H H 8.597 0.00 1 225 24 24 ARG HA H 3.729 0.00 1 226 24 24 ARG HB2 H 1.657 0.00 2 227 24 24 ARG HB3 H 1.663 0.00 2 228 24 24 ARG HG2 H 1.005 0.00 2 229 24 24 ARG HG3 H 1.005 0.00 2 230 24 24 ARG HD2 H 3.080 0.00 2 231 24 24 ARG HD3 H 3.080 0.00 2 232 24 24 ARG C C 179.559 0.05 1 233 24 24 ARG CA C 60.491 0.06 1 234 24 24 ARG CB C 29.689 0.51 1 235 24 24 ARG CD C 43.296 0.00 1 236 24 24 ARG N N 119.999 0.05 1 237 25 25 GLN H H 7.954 0.00 1 238 25 25 GLN HA H 4.147 0.01 1 239 25 25 GLN HB2 H 2.160 0.01 2 240 25 25 GLN HB3 H 2.154 0.00 2 241 25 25 GLN HG2 H 2.492 0.00 2 242 25 25 GLN HG3 H 2.492 0.00 2 243 25 25 GLN C C 178.115 0.04 1 244 25 25 GLN CA C 59.029 0.03 1 245 25 25 GLN CB C 28.216 0.09 1 246 25 25 GLN CG C 33.895 0.00 1 247 25 25 GLN N N 119.381 0.04 1 248 26 26 PHE H H 8.530 0.00 1 249 26 26 PHE HA H 4.235 0.00 1 250 26 26 PHE HB2 H 3.423 0.02 2 251 26 26 PHE HB3 H 3.423 0.02 2 252 26 26 PHE HD1 H 7.281 0.00 3 253 26 26 PHE HD2 H 7.281 0.00 3 254 26 26 PHE C C 178.048 0.00 1 255 26 26 PHE CA C 61.434 0.18 1 256 26 26 PHE CB C 39.006 0.08 1 257 26 26 PHE N N 122.847 0.08 1 258 27 27 HIS H H 8.386 0.00 1 259 27 27 HIS HA H 3.950 0.00 1 260 27 27 HIS HB2 H 3.032 0.02 2 261 27 27 HIS HB3 H 3.032 0.02 2 262 27 27 HIS C C 178.496 0.02 1 263 27 27 HIS CA C 61.005 0.09 1 264 27 27 HIS CB C 30.750 0.11 1 265 27 27 HIS N N 118.831 0.08 1 266 28 28 HIS H H 8.639 0.00 1 267 28 28 HIS HA H 4.190 0.01 1 268 28 28 HIS HB2 H 3.232 0.01 2 269 28 28 HIS HB3 H 3.238 0.01 2 270 28 28 HIS C C 179.446 0.01 1 271 28 28 HIS CA C 60.694 0.03 1 272 28 28 HIS CB C 30.352 0.10 1 273 28 28 HIS N N 120.169 0.04 1 274 29 29 SER H H 8.443 0.00 1 275 29 29 SER HA H 4.184 0.01 1 276 29 29 SER HB2 H 3.978 0.03 2 277 29 29 SER HB3 H 3.978 0.03 2 278 29 29 SER C C 175.115 0.01 1 279 29 29 SER CA C 61.262 0.07 1 280 29 29 SER CB C 63.074 0.10 1 281 29 29 SER N N 114.947 0.07 1 282 30 30 ARG H H 7.210 0.00 1 283 30 30 ARG HA H 4.314 0.03 1 284 30 30 ARG HB2 H 1.740 0.01 2 285 30 30 ARG HB3 H 1.420 0.01 2 286 30 30 ARG HG2 H 1.207 0.02 2 287 30 30 ARG HG3 H 1.154 0.04 2 288 30 30 ARG HD2 H 2.437 0.01 2 289 30 30 ARG HD3 H 2.375 0.05 2 290 30 30 ARG C C 176.476 0.03 1 291 30 30 ARG CA C 55.381 0.04 1 292 30 30 ARG CB C 30.374 0.08 1 293 30 30 ARG CG C 26.878 0.00 1 294 30 30 ARG CD C 42.593 0.00 1 295 30 30 ARG N N 118.347 0.03 1 296 31 31 GLY H H 7.688 0.00 1 297 31 31 GLY HA2 H 4.060 0.10 2 298 31 31 GLY HA3 H 3.881 0.04 2 299 31 31 GLY C C 173.642 0.03 1 300 31 31 GLY CA C 45.885 0.05 1 301 31 31 GLY N N 108.184 0.16 1 302 32 32 SER H H 8.492 0.00 1 303 32 32 SER C C 172.810 0.00 1 304 32 32 SER CA C 55.156 0.00 1 305 32 32 SER CB C 63.143 0.00 1 306 32 32 SER N N 115.244 0.04 1 307 33 33 PRO HA H 4.372 0.00 1 308 33 33 PRO HB2 H 2.280 0.02 2 309 33 33 PRO HB3 H 1.869 0.12 2 310 33 33 PRO HG2 H 1.866 0.00 2 311 33 33 PRO HG3 H 1.858 0.00 2 312 33 33 PRO HD2 H 3.670 0.00 2 313 33 33 PRO HD3 H 3.670 0.00 2 314 33 33 PRO C C 176.844 0.02 1 315 33 33 PRO CA C 63.623 0.01 1 316 33 33 PRO CB C 32.063 0.06 1 317 33 33 PRO CG C 27.608 0.00 1 318 33 33 PRO CD C 50.543 0.00 1 319 34 34 PHE H H 8.351 0.06 1 320 34 34 PHE HA H 4.550 0.01 1 321 34 34 PHE HB2 H 2.668 0.03 2 322 34 34 PHE HB3 H 2.656 0.03 2 323 34 34 PHE CA C 54.517 0.10 1 324 34 34 PHE CB C 41.261 0.00 1 325 34 34 PHE N N 119.790 0.03 1 326 35 35 LYS H H 8.440 0.00 1 327 35 35 LYS HA H 4.274 0.00 1 328 35 35 LYS HB2 H 1.669 0.00 2 329 35 35 LYS HB3 H 1.669 0.00 2 330 35 35 LYS HG2 H 1.347 0.00 2 331 35 35 LYS HG3 H 1.347 0.00 2 332 35 35 LYS HE2 H 2.954 0.00 2 333 35 35 LYS HE3 H 2.955 0.00 2 334 35 35 LYS HZ H 7.388 0.00 1 335 35 35 LYS C C 175.547 0.06 1 336 35 35 LYS CA C 57.102 0.47 1 337 35 35 LYS CB C 33.947 0.07 1 338 35 35 LYS CG C 24.797 0.00 1 339 35 35 LYS CD C 29.205 0.00 1 340 35 35 LYS CE C 42.281 0.00 1 341 35 35 LYS N N 122.731 0.25 1 342 36 36 LYS H H 8.082 0.00 1 343 36 36 LYS HA H 4.364 0.01 1 344 36 36 LYS HB2 H 1.685 0.02 2 345 36 36 LYS HB3 H 1.685 0.02 2 346 36 36 LYS HG2 H 1.346 0.00 2 347 36 36 LYS HG3 H 1.346 0.00 2 348 36 36 LYS HE2 H 2.970 0.00 2 349 36 36 LYS HE3 H 2.970 0.00 2 350 36 36 LYS C C 175.400 0.02 1 351 36 36 LYS CA C 55.675 0.06 1 352 36 36 LYS CB C 34.067 0.06 1 353 36 36 LYS CG C 24.304 0.00 1 354 36 36 LYS CD C 29.204 0.00 1 355 36 36 LYS CE C 42.094 0.00 1 356 36 36 LYS N N 120.345 0.08 1 357 37 37 ILE H H 8.446 0.00 1 358 37 37 ILE C C 173.920 0.00 1 359 37 37 ILE CA C 58.666 0.00 1 360 37 37 ILE CB C 39.116 0.00 1 361 37 37 ILE N N 126.090 0.08 1 362 38 38 PRO HA H 4.204 0.01 1 363 38 38 PRO HB2 H 1.963 0.02 2 364 38 38 PRO HB3 H 1.272 0.04 2 365 38 38 PRO HG2 H 1.311 0.00 2 366 38 38 PRO HG3 H 1.311 0.00 2 367 38 38 PRO HD2 H 3.506 0.00 2 368 38 38 PRO HD3 H 3.506 0.00 2 369 38 38 PRO C C 174.127 0.03 1 370 38 38 PRO CA C 63.029 0.01 1 371 38 38 PRO CB C 32.426 0.07 1 372 38 38 PRO CG C 27.533 0.00 1 373 38 38 PRO CD C 50.459 0.00 1 374 39 39 ALA H H 8.091 0.00 1 375 39 39 ALA HA H 4.639 0.00 1 376 39 39 ALA HB H 1.026 0.03 1 377 39 39 ALA C C 177.051 0.21 1 378 39 39 ALA CA C 50.740 0.12 1 379 39 39 ALA CB C 20.591 0.14 1 380 39 39 ALA N N 122.102 0.04 1 381 40 40 VAL H H 8.393 0.01 1 382 40 40 VAL HA H 4.029 0.01 1 383 40 40 VAL HB H 1.643 0.02 1 384 40 40 VAL HG1 H 0.633 0.00 2 385 40 40 VAL HG2 H 0.633 0.00 2 386 40 40 VAL C C 176.907 0.02 1 387 40 40 VAL CA C 61.596 0.03 1 388 40 40 VAL CB C 34.134 0.06 1 389 40 40 VAL CG1 C 20.201 0.00 2 390 40 40 VAL CG2 C 20.198 0.00 2 391 40 40 VAL N N 121.740 0.12 1 392 41 41 GLY H H 9.206 0.01 1 393 41 41 GLY HA2 H 3.847 0.03 2 394 41 41 GLY HA3 H 3.815 0.03 2 395 41 41 GLY C C 175.430 0.04 1 396 41 41 GLY CA C 46.965 0.06 1 397 41 41 GLY N N 117.464 0.07 1 398 42 42 GLY H H 8.494 0.00 1 399 42 42 GLY HA2 H 4.130 0.00 2 400 42 42 GLY HA3 H 3.550 0.01 2 401 42 42 GLY C C 173.293 0.02 1 402 42 42 GLY CA C 44.852 0.05 1 403 42 42 GLY N N 105.066 0.06 1 404 43 43 LYS H H 7.469 0.00 1 405 43 43 LYS HA H 4.599 0.01 1 406 43 43 LYS HB2 H 1.653 0.01 2 407 43 43 LYS HB3 H 1.653 0.01 2 408 43 43 LYS HG2 H 1.343 0.00 2 409 43 43 LYS HG3 H 1.343 0.00 2 410 43 43 LYS HE2 H 2.970 0.00 2 411 43 43 LYS HE3 H 2.970 0.00 2 412 43 43 LYS C C 175.123 0.01 1 413 43 43 LYS CA C 54.527 0.03 1 414 43 43 LYS CB C 35.053 0.07 1 415 43 43 LYS CG C 24.194 0.00 1 416 43 43 LYS CD C 29.264 0.00 1 417 43 43 LYS CE C 42.244 0.00 1 418 43 43 LYS N N 120.176 0.04 1 419 44 44 GLU H H 8.696 0.00 1 420 44 44 GLU HA H 4.025 0.00 1 421 44 44 GLU HB2 H 1.822 0.02 2 422 44 44 GLU HB3 H 1.822 0.02 2 423 44 44 GLU HG2 H 2.136 0.00 2 424 44 44 GLU HG3 H 2.136 0.00 2 425 44 44 GLU C C 176.226 0.02 1 426 44 44 GLU CA C 57.062 0.42 1 427 44 44 GLU CB C 30.502 0.08 1 428 44 44 GLU CG C 37.225 0.00 1 429 44 44 GLU N N 125.464 0.07 1 430 45 45 LEU H H 8.485 0.00 1 431 45 45 LEU HA H 4.149 0.01 1 432 45 45 LEU HB2 H 1.228 0.09 2 433 45 45 LEU HB3 H 1.184 0.15 2 434 45 45 LEU HG H 0.818 0.00 1 435 45 45 LEU HD1 H 0.473 0.00 2 436 45 45 LEU HD2 H 0.473 0.00 2 437 45 45 LEU C C 176.222 0.01 1 438 45 45 LEU CA C 55.545 0.06 1 439 45 45 LEU CB C 42.989 0.08 1 440 45 45 LEU CG C 26.008 0.00 1 441 45 45 LEU CD1 C 23.580 0.00 2 442 45 45 LEU N N 127.065 0.08 1 443 46 46 ASP H H 8.963 0.00 1 444 46 46 ASP HA H 4.739 0.01 1 445 46 46 ASP HB2 H 3.146 0.02 2 446 46 46 ASP HB3 H 2.801 0.02 2 447 46 46 ASP C C 175.804 0.13 1 448 46 46 ASP CA C 52.644 0.03 1 449 46 46 ASP CB C 39.327 0.06 1 450 46 46 ASP N N 125.677 0.09 1 451 47 47 LEU H H 7.960 0.00 1 452 47 47 LEU HA H 3.920 0.03 1 453 47 47 LEU HB2 H 1.891 0.02 2 454 47 47 LEU HB3 H 1.315 0.02 2 455 47 47 LEU HG H 1.633 0.00 1 456 47 47 LEU HD1 H 0.523 0.00 2 457 47 47 LEU HD2 H 0.523 0.00 2 458 47 47 LEU C C 177.969 0.09 1 459 47 47 LEU CA C 57.767 0.15 1 460 47 47 LEU CB C 42.428 0.07 1 461 47 47 LEU CG C 25.979 0.00 1 462 47 47 LEU CD1 C 22.652 0.00 2 463 47 47 LEU N N 126.029 0.07 1 464 48 48 HIS H H 8.700 0.00 1 465 48 48 HIS HA H 3.519 0.01 1 466 48 48 HIS HB2 H 3.104 0.02 2 467 48 48 HIS HB3 H 2.899 0.00 2 468 48 48 HIS C C 178.151 0.04 1 469 48 48 HIS CA C 59.348 0.04 1 470 48 48 HIS CB C 30.621 0.05 1 471 48 48 HIS N N 119.239 0.04 1 472 49 49 GLY H H 8.663 0.00 1 473 49 49 GLY HA2 H 3.860 0.08 2 474 49 49 GLY HA3 H 3.799 0.07 2 475 49 49 GLY C C 176.555 0.01 1 476 49 49 GLY CA C 47.681 0.02 1 477 49 49 GLY N N 110.634 0.03 1 478 50 50 LEU H H 8.608 0.00 1 479 50 50 LEU HA H 4.002 0.01 1 480 50 50 LEU HB2 H 1.881 0.03 2 481 50 50 LEU HB3 H 1.086 0.01 2 482 50 50 LEU HG H 1.097 0.00 1 483 50 50 LEU HD1 H 0.710 0.00 2 484 50 50 LEU HD2 H 0.710 0.00 2 485 50 50 LEU C C 177.213 0.04 1 486 50 50 LEU CA C 58.248 0.04 1 487 50 50 LEU CB C 41.575 0.04 1 488 50 50 LEU CG C 26.304 0.00 1 489 50 50 LEU CD1 C 23.470 0.00 2 490 50 50 LEU N N 124.700 0.07 1 491 51 51 TYR H H 8.548 0.00 1 492 51 51 TYR HA H 4.546 0.01 1 493 51 51 TYR HB2 H 3.299 0.01 2 494 51 51 TYR HB3 H 2.882 0.01 2 495 51 51 TYR C C 179.157 0.01 1 496 51 51 TYR CA C 61.725 0.03 1 497 51 51 TYR CB C 39.240 0.06 1 498 51 51 TYR N N 119.964 0.06 1 499 52 52 THR H H 8.619 0.00 1 500 52 52 THR HA H 3.451 1.13 1 501 52 52 THR HB H 3.373 0.02 1 502 52 52 THR HG1 H 5.207 0.00 1 503 52 52 THR HG2 H 1.01 1.46 1 504 52 52 THR C C 176.016 0.05 1 505 52 52 THR CA C 66.982 0.53 1 506 52 52 THR CB C 68.483 0.05 1 507 52 52 THR CG2 C 20.933 0.00 1 508 52 52 THR N N 117.007 0.04 1 509 53 53 ARG H H 8.415 0.00 1 510 53 53 ARG HA H 3.950 0.00 1 511 53 53 ARG HB2 H 2.095 0.04 2 512 53 53 ARG HB3 H 2.095 0.04 2 513 53 53 ARG HG2 H 1.475 0.00 2 514 53 53 ARG HG3 H 1.475 0.00 2 515 53 53 ARG HD2 H 3.155 0.00 2 516 53 53 ARG HD3 H 3.155 0.00 2 517 53 53 ARG C C 177.654 0.01 1 518 53 53 ARG CA C 58.288 0.04 1 519 53 53 ARG CB C 30.152 0.09 1 520 53 53 ARG CG C 27.185 0.00 1 521 53 53 ARG CD C 41.764 0.00 1 522 53 53 ARG N N 123.805 0.05 1 523 54 54 VAL H H 8.410 0.00 1 524 54 54 VAL HA H 3.169 0.02 1 525 54 54 VAL HB H 2.113 0.04 1 526 54 54 VAL HG1 H 0.217 0.00 2 527 54 54 VAL HG2 H 0.685 0.00 2 528 54 54 VAL C C 179.276 0.06 1 529 54 54 VAL CA C 66.744 0.10 1 530 54 54 VAL CB C 30.773 0.30 1 531 54 54 VAL CG1 C 24.469 0.00 2 532 54 54 VAL CG2 C 19.376 0.00 2 533 54 54 VAL N N 117.513 0.04 1 534 55 55 THR H H 8.155 0.00 1 535 55 55 THR HA H 3.263 0.02 1 536 55 55 THR HB H 3.028 0.01 1 537 55 55 THR HG2 H 1.659 0.00 1 538 55 55 THR C C 179.201 0.01 1 539 55 55 THR CA C 66.572 0.11 1 540 55 55 THR CB C 68.303 0.11 1 541 55 55 THR CG2 C 22.521 0.00 1 542 55 55 THR N N 110.715 0.03 1 543 56 56 THR H H 7.821 0.00 1 544 56 56 THR HA H 3.949 0.00 1 545 56 56 THR HG1 H 4.999 0.00 1 546 56 56 THR HG2 H 1.339 0.00 1 547 56 56 THR C C 175.833 0.02 1 548 56 56 THR CA C 66.958 0.13 1 549 56 56 THR CB C 68.461 0.09 1 550 56 56 THR CG2 C 21.137 0.00 1 551 56 56 THR N N 120.483 0.05 1 552 57 57 LEU H H 7.091 0.00 1 553 57 57 LEU HA H 4.149 0.01 1 554 57 57 LEU HB2 H 1.329 0.03 2 555 57 57 LEU HB3 H 1.325 0.03 2 556 57 57 LEU HG H 1.532 0.00 1 557 57 57 LEU HD1 H 0.695 0.00 2 558 57 57 LEU HD2 H 0.488 0.00 2 559 57 57 LEU C C 176.147 0.03 1 560 57 57 LEU CA C 55.410 0.04 1 561 57 57 LEU CB C 43.010 0.16 1 562 57 57 LEU CG C 25.089 0.00 1 563 57 57 LEU CD1 C 21.970 0.00 2 564 57 57 LEU N N 120.422 0.08 1 565 58 58 GLY H H 7.405 0.00 1 566 58 58 GLY HA2 H 4.466 0.00 2 567 58 58 GLY HA3 H 3.702 0.01 2 568 58 58 GLY C C 175.006 0.02 1 569 58 58 GLY CA C 44.854 0.12 1 570 58 58 GLY N N 104.635 0.04 1 571 59 59 GLY H H 8.461 0.00 1 572 59 59 GLY HA2 H 4.561 0.00 2 573 59 59 GLY HA3 H 3.959 0.55 2 574 59 59 GLY C C 171.355 0.01 1 575 59 59 GLY CA C 43.430 0.57 1 576 59 59 GLY N N 110.925 0.08 1 577 60 60 PHE H H 10.398 0.00 1 578 60 60 PHE HA H 3.518 0.04 1 579 60 60 PHE HB2 H 3.232 0.01 2 580 60 60 PHE HB3 H 3.233 0.01 2 581 60 60 PHE C C 177.628 0.02 1 582 60 60 PHE CA C 62.996 0.02 1 583 60 60 PHE CB C 40.152 0.06 1 584 60 60 PHE N N 122.319 0.07 1 585 61 61 ALA H H 9.617 0.00 1 586 61 61 ALA HA H 3.992 0.02 1 587 61 61 ALA HB H 1.488 0.03 1 588 61 61 ALA C C 180.112 0.02 1 589 61 61 ALA CA C 55.431 0.05 1 590 61 61 ALA CB C 17.632 0.09 1 591 61 61 ALA N N 123.587 0.07 1 592 62 62 LYS H H 7.844 0.01 1 593 62 62 LYS HA H 4.014 0.01 1 594 62 62 LYS HB2 H 1.630 0.02 2 595 62 62 LYS HB3 H 1.630 0.02 2 596 62 62 LYS C C 178.027 0.03 1 597 62 62 LYS CA C 58.690 0.13 1 598 62 62 LYS CB C 31.709 0.07 1 599 62 62 LYS CG C 24.805 0.00 1 600 62 62 LYS CD C 28.397 0.00 1 601 62 62 LYS N N 121.451 0.04 1 602 63 63 VAL H H 7.982 0.00 1 603 63 63 VAL HA H 3.380 0.01 1 604 63 63 VAL HB H 0.939 0.00 1 605 63 63 VAL HG1 H 0.446 0.00 2 606 63 63 VAL HG2 H 0.449 0.00 2 607 63 63 VAL C C 178.773 0.02 1 608 63 63 VAL CA C 65.714 0.05 1 609 63 63 VAL CB C 31.520 0.12 1 610 63 63 VAL CG1 C 25.311 0.00 2 611 63 63 VAL CG2 C 18.620 0.00 2 612 63 63 VAL N N 119.156 0.07 1 613 64 64 SER H H 7.815 0.00 1 614 64 64 SER HA H 4.463 0.01 1 615 64 64 SER HB2 H 3.838 0.00 2 616 64 64 SER HB3 H 3.838 0.00 2 617 64 64 SER C C 176.871 0.02 1 618 64 64 SER CA C 62.131 0.21 1 619 64 64 SER N N 113.764 0.05 1 620 65 65 GLU H H 8.510 0.00 1 621 65 65 GLU HA H 3.973 0.01 1 622 65 65 GLU HB2 H 2.112 0.02 2 623 65 65 GLU HB3 H 2.112 0.02 2 624 65 65 GLU HG2 H 2.261 0.00 2 625 65 65 GLU HG3 H 2.261 0.00 2 626 65 65 GLU C C 178.067 0.01 1 627 65 65 GLU CA C 59.282 0.03 1 628 65 65 GLU CB C 29.745 0.07 1 629 65 65 GLU CG C 36.026 0.00 1 630 65 65 GLU N N 126.100 0.03 1 631 66 66 LYS H H 7.738 0.00 1 632 66 66 LYS HA H 4.173 0.01 1 633 66 66 LYS HB2 H 1.861 0.01 2 634 66 66 LYS HB3 H 1.532 0.01 2 635 66 66 LYS HG2 H 1.539 0.00 2 636 66 66 LYS HG3 H 1.539 0.00 2 637 66 66 LYS HE2 H 2.866 0.00 2 638 66 66 LYS HE3 H 2.866 0.00 2 639 66 66 LYS C C 175.408 0.02 1 640 66 66 LYS CA C 55.832 0.04 1 641 66 66 LYS CB C 32.130 0.05 1 642 66 66 LYS CG C 25.337 0.00 1 643 66 66 LYS CD C 28.801 0.00 1 644 66 66 LYS CE C 42.042 0.00 1 645 66 66 LYS N N 115.335 0.06 1 646 67 67 ASN H H 7.882 0.00 1 647 67 67 ASN HA H 4.518 0.01 1 648 67 67 ASN HB2 H 3.205 0.01 2 649 67 67 ASN HB3 H 2.679 0.00 2 650 67 67 ASN C C 176.149 0.10 1 651 67 67 ASN CA C 54.209 0.03 1 652 67 67 ASN CB C 37.067 0.06 1 653 67 67 ASN N N 117.586 0.05 1 654 68 68 GLN H H 8.255 0.00 1 655 68 68 GLN HA H 4.268 0.01 1 656 68 68 GLN HB2 H 1.905 0.01 2 657 68 68 GLN HB3 H 1.572 0.01 2 658 68 68 GLN HG2 H 2.164 0.00 2 659 68 68 GLN HG3 H 2.164 0.00 2 660 68 68 GLN C C 176.384 0.07 1 661 68 68 GLN CA C 56.397 0.03 1 662 68 68 GLN CB C 30.441 0.13 1 663 68 68 GLN CG C 35.426 0.00 1 664 68 68 GLN N N 114.575 0.07 1 665 69 69 TRP H H 7.041 0.00 1 666 69 69 TRP HA H 3.831 0.02 1 667 69 69 TRP HB2 H 3.324 0.01 2 668 69 69 TRP HB3 H 3.064 0.01 2 669 69 69 TRP C C 177.722 0.02 1 670 69 69 TRP CA C 60.164 0.04 1 671 69 69 TRP CB C 29.200 0.07 1 672 69 69 TRP N N 119.797 0.03 1 673 70 70 GLY H H 8.471 0.00 1 674 70 70 GLY HA2 H 3.865 0.03 2 675 70 70 GLY HA3 H 3.785 0.01 2 676 70 70 GLY C C 175.488 0.02 1 677 70 70 GLY CA C 46.910 0.05 1 678 70 70 GLY N N 103.639 0.03 1 679 71 71 GLU H H 7.593 0.00 1 680 71 71 GLU HA H 4.248 0.00 1 681 71 71 GLU HB2 H 2.086 0.03 2 682 71 71 GLU HB3 H 2.083 0.03 2 683 71 71 GLU HG2 H 2.276 0.00 2 684 71 71 GLU HG3 H 2.276 0.00 2 685 71 71 GLU C C 178.356 0.05 1 686 71 71 GLU CA C 58.038 0.01 1 687 71 71 GLU CB C 29.818 0.09 1 688 71 71 GLU CG C 36.551 0.00 1 689 71 71 GLU N N 119.489 0.04 1 690 72 72 ILE H H 7.322 0.00 1 691 72 72 ILE HA H 4.389 0.02 1 692 72 72 ILE HB H 2.167 0.03 1 693 72 72 ILE HG12 H 1.464 0.00 2 694 72 72 ILE HG13 H 1.466 0.00 2 695 72 72 ILE HG2 H 0.813 0.00 1 696 72 72 ILE HD1 H 0.410 0.01 1 697 72 72 ILE C C 177.391 0.01 1 698 72 72 ILE CA C 62.694 0.04 1 699 72 72 ILE CB C 38.898 0.07 1 700 72 72 ILE CG1 C 26.661 0.00 1 701 72 72 ILE CG2 C 17.647 0.00 1 702 72 72 ILE CD1 C 14.199 0.00 1 703 72 72 ILE N N 113.579 0.07 1 704 73 73 VAL H H 7.481 0.00 1 705 73 73 VAL HA H 3.986 0.00 1 706 73 73 VAL HB H 2.192 0.01 1 707 73 73 VAL HG1 H 0.990 0.00 2 708 73 73 VAL HG2 H 0.99 9.32 2 709 73 73 VAL C C 178.167 0.01 1 710 73 73 VAL CA C 66.055 0.03 1 711 73 73 VAL CB C 31.556 0.08 1 712 73 73 VAL CG1 C 21.346 0.00 2 713 73 73 VAL N N 116.420 0.05 1 714 74 74 GLU H H 8.133 0.00 1 715 74 74 GLU HA H 4.274 0.01 1 716 74 74 GLU HB2 H 2.054 0.01 2 717 74 74 GLU HB3 H 2.053 0.01 2 718 74 74 GLU HG2 H 2.345 0.00 2 719 74 74 GLU HG3 H 2.345 0.00 2 720 74 74 GLU C C 179.155 0.02 1 721 74 74 GLU CA C 59.097 0.10 1 722 74 74 GLU CB C 29.433 0.07 1 723 74 74 GLU CG C 36.684 0.00 1 724 74 74 GLU N N 119.787 0.05 1 725 75 75 GLU H H 7.802 0.00 1 726 75 75 GLU HA H 3.933 0.00 1 727 75 75 GLU HB2 H 1.921 0.01 2 728 75 75 GLU HB3 H 1.644 0.01 2 729 75 75 GLU HG2 H 2.049 0.00 2 730 75 75 GLU HG3 H 2.049 0.00 2 731 75 75 GLU C C 176.841 0.02 1 732 75 75 GLU CA C 57.815 0.06 1 733 75 75 GLU CB C 29.290 0.06 1 734 75 75 GLU CG C 35.833 0.00 1 735 75 75 GLU N N 119.206 0.03 1 736 76 76 PHE H H 7.571 0.00 1 737 76 76 PHE HA H 4.434 0.03 1 738 76 76 PHE HB2 H 3.440 0.01 2 739 76 76 PHE HB3 H 2.693 0.01 2 740 76 76 PHE C C 173.713 0.02 1 741 76 76 PHE CA C 58.748 0.08 1 742 76 76 PHE CB C 39.319 0.07 1 743 76 76 PHE N N 115.891 0.04 1 744 77 77 ASN H H 7.745 0.00 1 745 77 77 ASN HA H 4.403 0.01 1 746 77 77 ASN HB2 H 2.951 0.02 2 747 77 77 ASN HB3 H 2.658 0.02 2 748 77 77 ASN C C 174.809 0.04 1 749 77 77 ASN CA C 54.549 0.06 1 750 77 77 ASN CB C 37.865 0.06 1 751 77 77 ASN N N 112.101 0.09 1 752 78 78 PHE H H 7.927 0.00 1 753 78 78 PHE C C 174.314 0.00 1 754 78 78 PHE CA C 57.315 0.00 1 755 78 78 PHE CB C 38.965 0.00 1 756 78 78 PHE N N 118.596 0.03 1 757 79 79 PRO HA H 4.491 0.01 1 758 79 79 PRO HB2 H 2.344 0.01 2 759 79 79 PRO HB3 H 2.229 0.17 2 760 79 79 PRO HG2 H 2.053 0.00 2 761 79 79 PRO HG3 H 2.053 0.00 2 762 79 79 PRO HD2 H 3.570 0.00 2 763 79 79 PRO HD3 H 3.570 0.00 2 764 79 79 PRO C C 177.645 0.01 1 765 79 79 PRO CA C 62.861 0.05 1 766 79 79 PRO CB C 32.228 0.06 1 767 79 79 PRO CG C 27.721 0.00 1 768 79 79 PRO CD C 50.746 0.00 1 769 80 80 ARG H H 8.692 0.00 1 770 80 80 ARG HA H 4.175 0.01 1 771 80 80 ARG HB2 H 1.783 0.02 2 772 80 80 ARG HB3 H 1.783 0.02 2 773 80 80 ARG HD2 H 3.218 0.00 2 774 80 80 ARG HD3 H 3.221 0.00 2 775 80 80 ARG C C 176.700 0.03 1 776 80 80 ARG CA C 57.452 0.05 1 777 80 80 ARG CB C 30.134 0.05 1 778 80 80 ARG CG C 27.274 0.00 1 779 80 80 ARG CD C 43.188 0.00 1 780 80 80 ARG N N 122.144 0.11 1 781 81 81 SER H H 8.009 0.00 1 782 81 81 SER HA H 4.264 0.01 1 783 81 81 SER HB2 H 3.917 0.05 2 784 81 81 SER HB3 H 3.896 0.05 2 785 81 81 SER C C 174.299 0.02 1 786 81 81 SER CA C 58.410 0.08 1 787 81 81 SER CB C 62.899 0.06 1 788 81 81 SER N N 111.744 0.11 1 789 82 82 CYS H H 7.735 0.00 1 790 82 82 CYS C C 175.244 0.00 1 791 82 82 CYS CA C 58.491 0.00 1 792 82 82 CYS CB C 27.472 0.00 1 793 82 82 CYS N N 121.988 0.06 1 794 84 84 ASN HA H 4.884 0.00 1 795 84 84 ASN HB2 H 3.045 0.00 2 796 84 84 ASN HB3 H 2.845 0.02 2 797 84 84 ASN C C 175.668 0.00 1 798 84 84 ASN CA C 53.078 0.04 1 799 84 84 ASN CB C 38.311 0.08 1 800 85 85 ALA H H 7.917 0.01 1 801 85 85 ALA HA H 3.716 0.00 1 802 85 85 ALA HB H 1.169 0.04 1 803 85 85 ALA C C 177.568 0.07 1 804 85 85 ALA CA C 55.670 0.06 1 805 85 85 ALA CB C 19.617 0.11 1 806 85 85 ALA N N 124.596 0.09 1 807 86 86 ALA H H 8.380 0.00 1 808 86 86 ALA HA H 3.582 0.01 1 809 86 86 ALA HB H 1.300 0.03 1 810 86 86 ALA C C 178.686 0.06 1 811 86 86 ALA CA C 55.553 0.03 1 812 86 86 ALA CB C 17.833 0.11 1 813 86 86 ALA N N 118.670 0.04 1 814 87 87 PHE H H 7.517 0.00 1 815 87 87 PHE HB2 H 2.998 0.02 2 816 87 87 PHE HB3 H 2.998 0.02 2 817 87 87 PHE C C 177.022 0.03 1 818 87 87 PHE CA C 60.520 0.02 1 819 87 87 PHE CB C 39.009 0.07 1 820 87 87 PHE N N 117.581 0.03 1 821 88 88 ALA H H 8.035 0.00 1 822 88 88 ALA HA H 3.687 0.01 1 823 88 88 ALA HB H 1.346 0.02 1 824 88 88 ALA C C 179.623 0.01 1 825 88 88 ALA CA C 54.697 0.05 1 826 88 88 ALA CB C 17.932 0.12 1 827 88 88 ALA N N 121.690 0.08 1 828 89 89 LEU H H 8.326 0.00 1 829 89 89 LEU HA H 4.297 0.02 1 830 89 89 LEU HB2 H 1.721 0.00 2 831 89 89 LEU HB3 H 1.306 0.00 2 832 89 89 LEU HD1 H 1.068 0.00 2 833 89 89 LEU HD2 H 1.063 0.00 2 834 89 89 LEU C C 177.334 0.02 1 835 89 89 LEU CA C 57.946 0.07 1 836 89 89 LEU CB C 41.428 0.07 1 837 89 89 LEU CG C 26.947 0.00 1 838 89 89 LEU CD1 C 23.987 0.00 2 839 89 89 LEU CD2 C 23.987 0.00 2 840 89 89 LEU N N 118.354 0.04 1 841 90 90 LYS H H 7.097 0.01 1 842 90 90 LYS HA H 4.590 0.00 1 843 90 90 LYS HB2 H 2.017 0.00 2 844 90 90 LYS HB3 H 2.040 0.02 2 845 90 90 LYS HG2 H 1.248 0.00 2 846 90 90 LYS HG3 H 1.248 0.00 2 847 90 90 LYS HE2 H 2.808 0.00 2 848 90 90 LYS HE3 H 2.808 0.00 2 849 90 90 LYS C C 178.105 0.01 1 850 90 90 LYS CA C 59.328 0.06 1 851 90 90 LYS CB C 31.910 0.09 1 852 90 90 LYS CG C 25.223 0.00 1 853 90 90 LYS CD C 34.588 0.00 1 854 90 90 LYS CE C 41.956 0.00 1 855 90 90 LYS N N 120.373 0.13 1 856 91 91 GLN H H 7.723 0.00 1 857 91 91 GLN HA H 4.313 0.03 1 858 91 91 GLN HB2 H 1.724 0.04 2 859 91 91 GLN HB3 H 1.724 0.04 2 860 91 91 GLN HG2 H 2.478 0.00 2 861 91 91 GLN HG3 H 2.478 0.00 2 862 91 91 GLN C C 179.776 0.06 1 863 91 91 GLN CA C 58.377 0.12 1 864 91 91 GLN CB C 28.471 0.84 1 865 91 91 GLN CG C 33.896 0.00 1 866 91 91 GLN N N 116.435 0.08 1 867 92 92 TYR H H 8.456 0.00 1 868 92 92 TYR HA H 4.532 0.03 1 869 92 92 TYR HB2 H 3.190 0.01 2 870 92 92 TYR HB3 H 2.909 0.02 2 871 92 92 TYR C C 178.463 0.01 1 872 92 92 TYR CA C 59.814 0.06 1 873 92 92 TYR CB C 37.317 0.09 1 874 92 92 TYR N N 120.562 0.04 1 875 93 93 TYR H H 8.920 0.00 1 876 93 93 TYR HA H 3.822 0.01 1 877 93 93 TYR HB2 H 3.460 0.02 2 878 93 93 TYR HB3 H 3.044 0.02 2 879 93 93 TYR HH H 9.294 0.00 1 880 93 93 TYR C C 179.580 0.01 1 881 93 93 TYR CA C 62.976 0.04 1 882 93 93 TYR CB C 39.759 0.05 1 883 93 93 TYR N N 122.486 0.07 1 884 94 94 LEU H H 8.765 0.03 1 885 94 94 LEU HA H 3.738 0.02 1 886 94 94 LEU HB2 H 1.644 0.02 2 887 94 94 LEU HB3 H 1.644 0.02 2 888 94 94 LEU HG H 1.665 0.00 1 889 94 94 LEU HD1 H 0.641 0.00 2 890 94 94 LEU HD2 H 0.641 0.00 2 891 94 94 LEU C C 178.676 0.03 1 892 94 94 LEU CA C 58.537 0.10 1 893 94 94 LEU CB C 41.965 0.08 1 894 94 94 LEU CG C 27.041 0.00 1 895 94 94 LEU CD1 C 24.117 0.00 2 896 94 94 LEU CD2 C 24.117 0.00 2 897 94 94 LEU N N 121.667 0.07 1 898 95 95 ARG H H 7.971 0.00 1 899 95 95 ARG HA H 4.023 0.01 1 900 95 95 ARG HB2 H 1.345 0.03 2 901 95 95 ARG HB3 H 1.345 0.03 2 902 95 95 ARG HG2 H 0.985 0.00 2 903 95 95 ARG HG3 H 0.599 0.00 2 904 95 95 ARG HD2 H 2.895 0.00 2 905 95 95 ARG HD3 H 2.895 0.00 2 906 95 95 ARG C C 178.076 0.03 1 907 95 95 ARG CA C 58.399 0.04 1 908 95 95 ARG CB C 29.868 0.06 1 909 95 95 ARG CG C 27.006 0.00 1 910 95 95 ARG CD C 42.456 0.00 1 911 95 95 ARG N N 118.182 0.27 1 912 96 96 TYR H H 8.203 0.00 1 913 96 96 TYR HA H 4.566 0.01 1 914 96 96 TYR HB2 H 2.716 0.02 2 915 96 96 TYR HB3 H 2.477 0.01 2 916 96 96 TYR HH H 9.298 0.00 1 917 96 96 TYR C C 178.353 0.03 1 918 96 96 TYR CA C 60.694 0.12 1 919 96 96 TYR CB C 41.255 0.07 1 920 96 96 TYR N N 111.310 0.09 1 921 97 97 LEU H H 8.865 0.00 1 922 97 97 LEU HA H 4.753 0.00 1 923 97 97 LEU HB2 H 1.640 0.01 2 924 97 97 LEU HB3 H 1.650 0.00 2 925 97 97 LEU HD1 H 0.511 0.00 2 926 97 97 LEU HD2 H 0.511 0.00 2 927 97 97 LEU C C 176.874 0.04 1 928 97 97 LEU CA C 56.064 0.03 1 929 97 97 LEU CB C 44.516 0.05 1 930 97 97 LEU CG C 28.014 0.00 1 931 97 97 LEU CD1 C 24.229 0.00 2 932 97 97 LEU N N 120.547 0.07 1 933 98 98 GLU H H 7.889 0.00 1 934 98 98 GLU HA H 3.962 0.02 1 935 98 98 GLU HB2 H 2.379 0.01 2 936 98 98 GLU HB3 H 2.377 0.01 2 937 98 98 GLU HG2 H 2.164 0.00 2 938 98 98 GLU HG3 H 1.835 0.00 2 939 98 98 GLU C C 176.967 0.03 1 940 98 98 GLU CA C 62.580 0.03 1 941 98 98 GLU CB C 30.040 0.08 1 942 98 98 GLU CG C 34.749 0.00 1 943 98 98 GLU N N 122.933 0.10 1 944 99 99 LYS H H 8.470 0.00 1 945 99 99 LYS HA H 4.142 0.01 1 946 99 99 LYS HB2 H 1.817 0.02 2 947 99 99 LYS HB3 H 1.826 0.02 2 948 99 99 LYS HG2 H 1.795 0.00 2 949 99 99 LYS HG3 H 1.657 0.00 2 950 99 99 LYS C C 178.504 0.02 1 951 99 99 LYS CA C 58.858 0.07 1 952 99 99 LYS CB C 31.283 0.10 1 953 99 99 LYS CG C 25.291 0.00 1 954 99 99 LYS CD C 28.645 0.00 1 955 99 99 LYS N N 117.534 0.02 1 956 100 100 TYR H H 8.262 0.01 1 957 100 100 TYR HA H 3.082 0.02 1 958 100 100 TYR HB2 H 2.764 0.03 2 959 100 100 TYR HB3 H 1.956 0.02 2 960 100 100 TYR C C 177.764 0.05 1 961 100 100 TYR CA C 61.937 0.07 1 962 100 100 TYR CB C 37.674 0.06 1 963 100 100 TYR N N 122.340 0.03 1 964 101 101 GLU H H 9.063 0.00 1 965 101 101 GLU HA H 4.526 0.02 1 966 101 101 GLU HB2 H 2.777 0.02 2 967 101 101 GLU HB3 H 2.781 0.02 2 968 101 101 GLU HG2 H 2.441 0.00 2 969 101 101 GLU HG3 H 2.441 0.00 2 970 101 101 GLU C C 178.791 0.01 1 971 101 101 GLU CA C 59.652 0.05 1 972 101 101 GLU CB C 30.664 0.13 1 973 101 101 GLU CG C 37.731 0.00 1 974 101 101 GLU N N 121.402 0.05 1 975 102 102 LYS H H 8.119 0.00 1 976 102 102 LYS HA H 4.255 0.01 1 977 102 102 LYS HB2 H 2.054 0.03 2 978 102 102 LYS HB3 H 2.054 0.03 2 979 102 102 LYS HD2 H 1.739 0.01 2 980 102 102 LYS HD3 H 1.676 0.06 2 981 102 102 LYS HE2 H 3.020 0.00 2 982 102 102 LYS HE3 H 3.020 0.00 2 983 102 102 LYS C C 178.165 0.01 1 984 102 102 LYS CA C 59.761 0.05 1 985 102 102 LYS CB C 32.634 0.06 1 986 102 102 LYS CG C 25.102 0.00 1 987 102 102 LYS CD C 29.240 0.00 1 988 102 102 LYS CE C 42.276 0.00 1 989 102 102 LYS N N 119.433 0.04 1 990 103 103 VAL H H 7.416 0.00 1 991 103 103 VAL HA H 3.846 0.00 1 992 103 103 VAL HB H 1.741 0.02 1 993 103 103 VAL HG1 H 1.033 0.00 2 994 103 103 VAL HG2 H 0.489 0.01 2 995 103 103 VAL C C 177.013 0.01 1 996 103 103 VAL CA C 64.496 0.03 1 997 103 103 VAL CB C 32.868 0.11 1 998 103 103 VAL CG1 C 20.513 0.00 2 999 103 103 VAL CG2 C 20.513 0.00 2 1000 103 103 VAL N N 114.912 0.06 1 1001 104 104 HIS H H 8.193 0.01 1 1002 104 104 HIS HA H 4.576 0.00 1 1003 104 104 HIS HB2 H 3.078 0.01 2 1004 104 104 HIS HB3 H 3.078 0.01 2 1005 104 104 HIS C C 176.629 1.08 1 1006 104 104 HIS CA C 58.003 1.45 1 1007 104 104 HIS CB C 30.135 0.24 1 1008 104 104 HIS N N 116.117 0.05 1 1009 105 105 HIS H H 8.129 0.02 1 1010 105 105 HIS HA H 4.569 0.02 1 1011 105 105 HIS HB2 H 3.164 0.04 2 1012 105 105 HIS HB3 H 3.129 0.03 2 1013 105 105 HIS C C 175.769 0.00 1 1014 105 105 HIS CA C 58.081 0.34 1 1015 105 105 HIS CB C 30.940 0.31 1 1016 105 105 HIS N N 124.928 1.62 1 1017 106 106 PHE H H 7.756 0.00 1 1018 106 106 PHE HA H 4.543 0.01 1 1019 106 106 PHE HB2 H 3.251 0.03 2 1020 106 106 PHE HB3 H 3.156 0.05 2 1021 106 106 PHE HD1 H 7.058 0.00 3 1022 106 106 PHE HD2 H 7.058 0.00 3 1023 106 106 PHE C C 176.201 0.03 1 1024 106 106 PHE CA C 58.598 0.04 1 1025 106 106 PHE CB C 39.602 0.06 1 1026 106 106 PHE N N 117.182 0.07 1 1027 107 107 GLY H H 7.588 0.01 1 1028 107 107 GLY HA2 H 3.929 0.01 2 1029 107 107 GLY HA3 H 3.629 0.01 2 1030 107 107 GLY C C 174.408 0.01 1 1031 107 107 GLY CA C 46.006 0.09 1 1032 107 107 GLY N N 108.620 0.05 1 1033 108 108 LEU H H 8.066 0.00 1 1034 108 108 LEU HA H 4.302 0.01 1 1035 108 108 LEU HB2 H 1.510 0.03 2 1036 108 108 LEU HB3 H 1.510 0.03 2 1037 108 108 LEU HG H 1.543 0.00 1 1038 108 108 LEU HD1 H 0.847 0.00 2 1039 108 108 LEU HD2 H 0.847 0.00 2 1040 108 108 LEU C C 177.222 0.01 1 1041 108 108 LEU CA C 55.315 0.06 1 1042 108 108 LEU CB C 42.291 0.05 1 1043 108 108 LEU CG C 27.608 0.00 1 1044 108 108 LEU CD1 C 25.093 0.00 2 1045 108 108 LEU CD2 C 23.076 0.00 2 1046 108 108 LEU N N 120.959 0.03 1 1047 109 109 GLU H H 8.327 0.01 1 1048 109 109 GLU HA H 4.154 0.00 1 1049 109 109 GLU HB2 H 2.131 0.00 2 1050 109 109 GLU HB3 H 2.101 0.03 2 1051 109 109 GLU HG2 H 2.131 0.00 2 1052 109 109 GLU C C 176.145 0.02 1 1053 109 109 GLU CA C 56.698 0.05 1 1054 109 109 GLU CB C 30.236 0.19 1 1055 109 109 GLU CG C 36.213 0.00 1 1056 109 109 GLU N N 120.044 0.06 1 1057 110 110 HIS H H 8.225 0.00 1 1058 110 110 HIS C C 174.784 0.00 1 1059 110 110 HIS CA C 56.248 0.00 1 1060 110 110 HIS CB C 30.456 0.00 1 1061 110 110 HIS N N 119.781 0.05 1 stop_ save_