data_19511 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the homeodomain transcription factor Gbx1 from Homo sapiens solved in the presence of the DNA sequence CGACTAATTAGTCG ; _BMRB_accession_number 19511 _BMRB_flat_file_name bmr19511.str _Entry_type original _Submission_date 2013-09-20 _Accession_date 2013-09-20 _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 Proudfoot Andrew . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 425 "13C chemical shifts" 248 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-20 update author 'update entry citation' 2013-10-07 update author 'update entry citation' 2013-09-30 original author 'original release' stop_ _Original_release_date 2016-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamic Local Polymorphisms in the Gbx1 Homeodomain Induced by DNA Binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27396829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Proudfoot Andrew K. . 2 Geralt Michael . . 3 Elsliger Marc-Andre . . 4 Wilson Ian A. . 5 Wuthrich Kurt . . 6 Serrano Pedro . . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1372 _Page_last 1379 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'homeodomain transcription factor Gbx1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'homeodomain transcription factor Gbx1' $Gbx1 DNA_1 $DNA_1 DNA_2 $DNA_2 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_Gbx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gbx1 _Molecular_mass 8346.782 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; SAPGGKSRRRRTAFTSEQLL ELEKEFHCKKYLSLTERSQI AHALKLSEVQVKIWFQNRRA KWKRIKAGNVS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ALA 3 3 PRO 4 4 GLY 5 5 GLY 6 6 LYS 7 7 SER 8 8 ARG 9 9 ARG 10 10 ARG 11 11 ARG 12 12 THR 13 13 ALA 14 14 PHE 15 15 THR 16 16 SER 17 17 GLU 18 18 GLN 19 19 LEU 20 20 LEU 21 21 GLU 22 22 LEU 23 23 GLU 24 24 LYS 25 25 GLU 26 26 PHE 27 27 HIS 28 28 CYS 29 29 LYS 30 30 LYS 31 31 TYR 32 32 LEU 33 33 SER 34 34 LEU 35 35 THR 36 36 GLU 37 37 ARG 38 38 SER 39 39 GLN 40 40 ILE 41 41 ALA 42 42 HIS 43 43 ALA 44 44 LEU 45 45 LYS 46 46 LEU 47 47 SER 48 48 GLU 49 49 VAL 50 50 GLN 51 51 VAL 52 52 LYS 53 53 ILE 54 54 TRP 55 55 PHE 56 56 GLN 57 57 ASN 58 58 ARG 59 59 ARG 60 60 ALA 61 61 LYS 62 62 TRP 63 63 LYS 64 64 ARG 65 65 ILE 66 66 LYS 67 67 ALA 68 68 GLY 69 69 ASN 70 70 VAL 71 71 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence ; CGACTAATTAGTCG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DA 4 DC 5 DT 6 DA 7 DA 8 DT 9 DT 10 DA 11 DG 12 DT 13 DC 14 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence ; CGACTAATTAGTCG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DA 4 DC 5 DT 6 DA 7 DA 8 DT 9 DT 10 DA 11 DG 12 DT 13 DC 14 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Gbx1 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 _Vector_name $Gbx1 'recombinant technology' . Escherichia coli . PET46 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The DNA sequence used is double stranded CGACTAATTAGTCG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gbx1 0.8 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' $DNA_1 0.8 mM 'natural abundance' $DNA_2 0.8 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_Opalp _Saveframe_category software _Name Opalp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_APSY_4D-HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_1 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' 0.220 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 'APSY 4D-HACANH' 'APSY 5D-CBCACONH' 'APSY 5D-HACACONH' 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 'homeodomain transcription factor Gbx1' _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 3 3 PRO HA H 4.499 0.023 1 2 3 3 PRO HB2 H 2.357 0.023 2 3 3 3 PRO HB3 H 2.357 0.023 2 4 3 3 PRO HG2 H 2.068 0.023 2 5 3 3 PRO HG3 H 2.117 0.023 2 6 3 3 PRO HD2 H 3.869 0.023 2 7 3 3 PRO HD3 H 3.711 0.023 2 8 3 3 PRO CA C 61.077 0.141 1 9 3 3 PRO CB C 29.635 0.141 1 10 3 3 PRO CG C 25.051 0.141 1 11 3 3 PRO CD C 47.932 0.141 1 12 4 4 GLY H H 8.521 0.023 1 13 4 4 GLY HA2 H 4.030 0.023 2 14 4 4 GLY CA C 42.963 0.141 1 15 4 4 GLY N N 109.482 0.102 1 16 5 5 GLY H H 8.245 0.023 1 17 5 5 GLY HA2 H 4.016 0.023 2 18 5 5 GLY HA3 H 4.016 0.023 2 19 5 5 GLY CA C 42.869 0.141 1 20 5 5 GLY N N 108.605 0.102 1 21 6 6 LYS H H 8.201 0.023 1 22 6 6 LYS HA H 4.454 0.023 1 23 6 6 LYS HB2 H 1.798 0.023 2 24 6 6 LYS HB3 H 1.893 0.023 2 25 6 6 LYS HG2 H 1.482 0.023 2 26 6 6 LYS HG3 H 1.482 0.023 2 27 6 6 LYS CA C 53.594 0.141 1 28 6 6 LYS CB C 31.034 0.141 1 29 6 6 LYS CG C 22.261 0.141 1 30 6 6 LYS CE C 39.904 0.141 1 31 6 6 LYS N N 120.900 0.102 1 32 7 7 SER H H 8.425 0.023 1 33 7 7 SER HA H 4.533 0.023 1 34 7 7 SER HB2 H 3.891 0.023 2 35 7 7 SER HB3 H 3.891 0.023 2 36 7 7 SER CA C 55.637 0.141 1 37 7 7 SER CB C 61.343 0.141 1 38 7 7 SER N N 118.055 0.102 1 39 8 8 ARG HA H 4.547 0.023 1 40 8 8 ARG HB2 H 1.903 0.023 2 41 8 8 ARG HB3 H 1.856 0.023 2 42 8 8 ARG HG2 H 1.769 0.023 2 43 8 8 ARG HG3 H 1.769 0.023 2 44 8 8 ARG HD2 H 3.327 0.023 2 45 8 8 ARG HD3 H 3.327 0.023 2 46 8 8 ARG CA C 53.146 0.141 1 47 8 8 ARG CB C 29.317 0.141 1 48 8 8 ARG CG C 24.889 0.141 1 49 8 8 ARG CD C 41.306 0.141 1 50 9 9 ARG H H 9.037 0.023 1 51 9 9 ARG HA H 4.321 0.023 1 52 9 9 ARG HB2 H 1.939 0.023 2 53 9 9 ARG HB3 H 1.803 0.023 2 54 9 9 ARG HG2 H 1.819 0.023 2 55 9 9 ARG HG3 H 1.857 0.023 2 56 9 9 ARG HD2 H 3.351 0.023 2 57 9 9 ARG HD3 H 3.351 0.023 2 58 9 9 ARG CA C 54.049 0.141 1 59 9 9 ARG CB C 28.705 0.141 1 60 9 9 ARG CG C 24.973 0.141 1 61 9 9 ARG CD C 41.931 0.141 1 62 9 9 ARG N N 124.954 0.102 1 63 10 10 ARG H H 8.350 0.023 1 64 10 10 ARG HA H 4.322 0.023 1 65 10 10 ARG HB2 H 1.789 0.023 2 66 10 10 ARG HB3 H 1.832 0.023 2 67 10 10 ARG HG2 H 1.751 0.023 2 68 10 10 ARG HG3 H 1.668 0.023 2 69 10 10 ARG HD2 H 3.257 0.023 2 70 10 10 ARG HD3 H 3.257 0.023 2 71 10 10 ARG CA C 53.971 0.141 1 72 10 10 ARG CB C 28.386 0.141 1 73 10 10 ARG CG C 24.682 0.141 1 74 10 10 ARG CD C 40.831 0.141 1 75 10 10 ARG N N 122.493 0.102 1 76 11 11 ARG H H 8.508 0.023 1 77 11 11 ARG HA H 4.312 0.023 1 78 11 11 ARG HB2 H 1.654 0.023 2 79 11 11 ARG HB3 H 1.747 0.023 2 80 11 11 ARG HG2 H 1.824 0.023 2 81 11 11 ARG HG3 H 1.824 0.023 2 82 11 11 ARG CA C 53.146 0.141 1 83 11 11 ARG CB C 30.162 0.141 1 84 11 11 ARG CG C 28.729 0.141 1 85 11 11 ARG N N 123.361 0.102 1 86 12 12 THR H H 8.068 0.023 1 87 12 12 THR HA H 3.790 0.023 1 88 12 12 THR HB H 3.653 0.023 1 89 12 12 THR HG2 H 0.347 0.023 1 90 12 12 THR CA C 62.948 0.141 1 91 12 12 THR CB C 66.854 0.141 1 92 12 12 THR CG2 C 17.614 0.141 1 93 12 12 THR N N 126.287 0.102 1 94 13 13 ALA H H 8.317 0.023 1 95 13 13 ALA HA H 4.664 0.023 1 96 13 13 ALA HB H 1.331 0.023 1 97 13 13 ALA CA C 47.602 0.141 1 98 13 13 ALA CB C 16.412 0.141 1 99 13 13 ALA N N 129.745 0.102 1 100 14 14 PHE H H 8.594 0.023 1 101 14 14 PHE HA H 4.708 0.023 1 102 14 14 PHE HB2 H 3.191 0.023 2 103 14 14 PHE HB3 H 2.824 0.023 2 104 14 14 PHE HD1 H 7.374 0.023 3 105 14 14 PHE HD2 H 7.502 0.023 3 106 14 14 PHE HE1 H 7.742 0.023 3 107 14 14 PHE HE2 H 7.742 0.023 3 108 14 14 PHE CA C 56.288 0.141 1 109 14 14 PHE CB C 38.229 0.141 1 110 14 14 PHE CD1 C 129.024 0.141 3 111 14 14 PHE CD2 C 129.118 0.141 3 112 14 14 PHE CE1 C 127.230 0.141 3 113 14 14 PHE CE2 C 127.226 0.141 3 114 14 14 PHE N N 124.589 0.102 1 115 15 15 THR H H 9.053 0.023 1 116 15 15 THR HA H 4.575 0.023 1 117 15 15 THR HB H 4.867 0.023 1 118 15 15 THR HG2 H 1.394 0.023 1 119 15 15 THR CA C 58.027 0.141 1 120 15 15 THR CB C 68.256 0.141 1 121 15 15 THR CG2 C 19.501 0.141 1 122 15 15 THR N N 113.746 0.102 1 123 16 16 SER H H 9.092 0.023 1 124 16 16 SER HA H 4.713 0.023 1 125 16 16 SER HB2 H 3.985 0.023 2 126 16 16 SER HB3 H 4.189 0.023 2 127 16 16 SER CA C 59.750 0.141 1 128 16 16 SER CB C 59.639 0.141 1 129 16 16 SER N N 116.624 0.102 1 130 17 17 GLU H H 8.560 0.023 1 131 17 17 GLU HA H 4.081 0.023 1 132 17 17 GLU HB2 H 2.016 0.023 2 133 17 17 GLU HB3 H 2.114 0.023 2 134 17 17 GLU HG2 H 2.361 0.023 2 135 17 17 GLU HG3 H 2.361 0.023 2 136 17 17 GLU CA C 57.565 0.141 1 137 17 17 GLU CB C 26.998 0.141 1 138 17 17 GLU CG C 34.435 0.141 1 139 17 17 GLU N N 120.287 0.102 1 140 18 18 GLN H H 7.769 0.023 1 141 18 18 GLN HA H 3.898 0.023 1 142 18 18 GLN HB2 H 2.779 0.023 2 143 18 18 GLN HB3 H 2.469 0.023 2 144 18 18 GLN HE21 H 7.722 0.023 2 145 18 18 GLN HE22 H 6.705 0.023 2 146 18 18 GLN CA C 56.609 0.141 1 147 18 18 GLN CB C 32.647 0.141 1 148 18 18 GLN N N 118.169 0.102 1 149 18 18 GLN NE2 N 110.557 0.102 1 150 19 19 LEU H H 8.227 0.023 1 151 19 19 LEU HA H 3.655 0.023 1 152 19 19 LEU HB2 H 1.824 0.023 2 153 19 19 LEU HB3 H 1.558 0.023 2 154 19 19 LEU HD1 H 0.987 0.023 1 155 19 19 LEU HD2 H 0.830 0.023 1 156 19 19 LEU CA C 55.390 0.141 1 157 19 19 LEU CB C 39.414 0.141 1 158 19 19 LEU CG C 24.555 0.141 1 159 19 19 LEU CD1 C 23.024 0.141 2 160 19 19 LEU CD2 C 21.055 0.141 2 161 19 19 LEU N N 116.929 0.102 1 162 20 20 LEU H H 8.037 0.023 1 163 20 20 LEU HA H 4.034 0.023 1 164 20 20 LEU HB2 H 1.675 0.023 2 165 20 20 LEU HB3 H 1.867 0.023 2 166 20 20 LEU HG H 1.765 0.023 1 167 20 20 LEU HD1 H 0.928 0.023 1 168 20 20 LEU HD2 H 0.928 0.023 1 169 20 20 LEU CA C 55.765 0.141 1 170 20 20 LEU CB C 39.758 0.141 1 171 20 20 LEU CG C 24.770 0.141 1 172 20 20 LEU CD1 C 22.030 0.141 2 173 20 20 LEU CD2 C 22.030 0.141 2 174 20 20 LEU N N 118.864 0.102 1 175 21 21 GLU H H 7.491 0.023 1 176 21 21 GLU HA H 4.159 0.023 1 177 21 21 GLU HB2 H 2.131 0.023 2 178 21 21 GLU HB3 H 2.033 0.023 2 179 21 21 GLU HG2 H 2.477 0.023 2 180 21 21 GLU HG3 H 2.335 0.023 2 181 21 21 GLU CA C 56.062 0.141 1 182 21 21 GLU CB C 27.576 0.141 1 183 21 21 GLU CG C 32.740 0.141 1 184 21 21 GLU N N 118.147 0.102 1 185 22 22 LEU H H 8.254 0.023 1 186 22 22 LEU HA H 3.534 0.023 1 187 22 22 LEU HB2 H -1.017 0.023 2 188 22 22 LEU HB3 H 0.542 0.023 2 189 22 22 LEU HD1 H 0.421 0.023 1 190 22 22 LEU HD2 H -0.783 0.023 1 191 22 22 LEU CA C 56.091 0.141 1 192 22 22 LEU CB C 35.557 0.141 1 193 22 22 LEU CG C 23.500 0.141 1 194 22 22 LEU CD1 C 19.881 0.141 2 195 22 22 LEU CD2 C 20.629 0.141 2 196 22 22 LEU N N 122.316 0.102 1 197 23 23 GLU H H 8.084 0.023 1 198 23 23 GLU HA H 4.319 0.023 1 199 23 23 GLU HB2 H 2.196 0.023 2 200 23 23 GLU HB3 H 2.071 0.023 2 201 23 23 GLU HG2 H 2.410 0.023 2 202 23 23 GLU HG3 H 2.579 0.023 2 203 23 23 GLU CA C 56.627 0.141 1 204 23 23 GLU CB C 26.800 0.141 1 205 23 23 GLU CG C 32.599 0.141 1 206 23 23 GLU N N 117.645 0.102 1 207 24 24 LYS H H 7.884 0.023 1 208 24 24 LYS HA H 4.088 0.023 1 209 24 24 LYS HG2 H 2.017 0.023 2 210 24 24 LYS HG3 H 2.017 0.023 2 211 24 24 LYS CA C 57.392 0.141 1 212 24 24 LYS CG C 27.064 0.141 1 213 24 24 LYS N N 120.989 0.102 1 214 25 25 GLU H H 8.179 0.023 1 215 25 25 GLU HA H 4.325 0.023 1 216 25 25 GLU HB2 H 2.365 0.023 2 217 25 25 GLU HB3 H 2.365 0.023 2 218 25 25 GLU HG2 H 2.633 0.023 2 219 25 25 GLU HG3 H 2.633 0.023 2 220 25 25 GLU CA C 56.529 0.141 1 221 25 25 GLU CB C 26.344 0.141 1 222 25 25 GLU CG C 32.497 0.141 1 223 25 25 GLU N N 119.686 0.102 1 224 26 26 PHE H H 8.896 0.023 1 225 26 26 PHE HA H 4.769 0.023 1 226 26 26 PHE HB2 H 3.341 0.023 2 227 26 26 PHE HB3 H 3.252 0.023 2 228 26 26 PHE HD1 H 6.962 0.023 3 229 26 26 PHE HD2 H 6.962 0.023 3 230 26 26 PHE HE1 H 6.902 0.023 3 231 26 26 PHE HE2 H 6.902 0.023 3 232 26 26 PHE HZ H 6.534 0.023 1 233 26 26 PHE CA C 57.746 0.141 1 234 26 26 PHE CB C 41.554 0.141 1 235 26 26 PHE CD1 C 130.150 0.141 3 236 26 26 PHE CD2 C 130.144 0.141 3 237 26 26 PHE CE1 C 127.863 0.141 3 238 26 26 PHE CE2 C 127.863 0.141 3 239 26 26 PHE CZ C 126.062 0.141 1 240 26 26 PHE N N 121.229 0.102 1 241 27 27 HIS H H 8.110 0.023 1 242 27 27 HIS HA H 4.069 0.023 1 243 27 27 HIS HB2 H 3.361 0.023 2 244 27 27 HIS HB3 H 3.303 0.023 2 245 27 27 HIS HD2 H 7.251 0.023 1 246 27 27 HIS CA C 56.598 0.141 1 247 27 27 HIS CB C 27.235 0.141 1 248 27 27 HIS CD2 C 117.962 0.141 1 249 27 27 HIS N N 115.789 0.102 1 250 28 28 CYS H H 7.470 0.023 1 251 28 28 CYS HA H 4.553 0.023 1 252 28 28 CYS HB2 H 3.312 0.023 2 253 28 28 CYS HB3 H 3.312 0.023 2 254 28 28 CYS CA C 54.270 0.141 1 255 28 28 CYS CB C 39.551 0.141 1 256 28 28 CYS N N 115.311 0.102 1 257 29 29 LYS H H 8.648 0.023 1 258 29 29 LYS HA H 4.412 0.023 1 259 29 29 LYS HB2 H 1.887 0.023 2 260 29 29 LYS HB3 H 1.768 0.023 2 261 29 29 LYS HG2 H 1.478 0.023 2 262 29 29 LYS HG3 H 1.381 0.023 2 263 29 29 LYS HD2 H 1.788 0.023 2 264 29 29 LYS HD3 H 1.788 0.023 2 265 29 29 LYS HE2 H 3.032 0.023 2 266 29 29 LYS HE3 H 3.032 0.023 2 267 29 29 LYS CA C 53.840 0.141 1 268 29 29 LYS CB C 32.448 0.141 1 269 29 29 LYS CG C 21.810 0.141 1 270 29 29 LYS CD C 27.102 0.141 1 271 29 29 LYS CE C 39.834 0.141 1 272 29 29 LYS N N 122.013 0.102 1 273 30 30 LYS H H 7.887 0.023 1 274 30 30 LYS HA H 3.837 0.023 1 275 30 30 LYS HB2 H 1.523 0.023 2 276 30 30 LYS HB3 H 1.140 0.023 2 277 30 30 LYS HG2 H 0.433 0.023 2 278 30 30 LYS HG3 H 0.433 0.023 2 279 30 30 LYS HD2 H 0.297 0.023 2 280 30 30 LYS HD3 H 0.297 0.023 2 281 30 30 LYS HE2 H 1.582 0.023 2 282 30 30 LYS HE3 H 1.825 0.023 2 283 30 30 LYS CA C 53.748 0.141 1 284 30 30 LYS CB C 30.195 0.141 1 285 30 30 LYS CG C 21.872 0.141 1 286 30 30 LYS CD C 25.416 0.141 1 287 30 30 LYS CE C 38.837 0.141 1 288 30 30 LYS N N 117.519 0.102 1 289 31 31 TYR H H 7.368 0.023 1 290 31 31 TYR HA H 4.591 0.023 1 291 31 31 TYR HB2 H 3.027 0.023 2 292 31 31 TYR HB3 H 3.027 0.023 2 293 31 31 TYR HD1 H 7.263 0.023 3 294 31 31 TYR HD2 H 7.263 0.023 3 295 31 31 TYR HE1 H 6.883 0.023 3 296 31 31 TYR HE2 H 6.883 0.023 3 297 31 31 TYR CA C 53.415 0.141 1 298 31 31 TYR CB C 39.905 0.141 1 299 31 31 TYR CD1 C 131.253 0.141 3 300 31 31 TYR CD2 C 131.253 0.141 3 301 31 31 TYR CE1 C 115.183 0.141 3 302 31 31 TYR CE2 C 115.183 0.141 3 303 31 31 TYR N N 112.770 0.102 1 304 32 32 LEU H H 8.442 0.023 1 305 32 32 LEU HA H 4.766 0.023 1 306 32 32 LEU HB2 H 1.378 0.023 2 307 32 32 LEU HB3 H 1.378 0.023 2 308 32 32 LEU HG H 0.574 0.023 1 309 32 32 LEU HD1 H 0.456 0.023 1 310 32 32 LEU HD2 H 0.116 0.023 1 311 32 32 LEU CA C 50.290 0.141 1 312 32 32 LEU CB C 42.846 0.141 1 313 32 32 LEU CG C 24.014 0.141 1 314 32 32 LEU CD1 C 20.190 0.141 2 315 32 32 LEU CD2 C 24.179 0.141 2 316 32 32 LEU N N 120.286 0.102 1 317 33 33 SER H H 9.439 0.023 1 318 33 33 SER HA H 4.045 0.023 1 319 33 33 SER HB2 H 2.293 0.023 2 320 33 33 SER HB3 H 1.919 0.023 2 321 33 33 SER CA C 54.957 0.141 1 322 33 33 SER CB C 63.875 0.141 1 323 33 33 SER N N 120.490 0.102 1 324 34 34 LEU H H 8.886 0.023 1 325 34 34 LEU HA H 4.059 0.023 1 326 34 34 LEU HB2 H 1.888 0.023 2 327 34 34 LEU HB3 H 1.716 0.023 2 328 34 34 LEU HG H 1.796 0.023 1 329 34 34 LEU HD1 H 1.002 0.023 1 330 34 34 LEU HD2 H 1.032 0.023 1 331 34 34 LEU CA C 56.683 0.141 1 332 34 34 LEU CB C 38.920 0.141 1 333 34 34 LEU CG C 24.864 0.141 1 334 34 34 LEU CD1 C 21.054 0.141 2 335 34 34 LEU CD2 C 22.391 0.141 2 336 34 34 LEU N N 121.725 0.102 1 337 35 35 THR H H 8.142 0.023 1 338 35 35 THR HA H 4.047 0.023 1 339 35 35 THR HB H 4.080 0.023 1 340 35 35 THR HG2 H 1.268 0.023 1 341 35 35 THR CA C 63.322 0.141 1 342 35 35 THR CB C 65.973 0.141 1 343 35 35 THR CG2 C 19.505 0.141 1 344 35 35 THR N N 113.779 0.102 1 345 36 36 GLU H H 7.658 0.023 1 346 36 36 GLU HA H 4.036 0.023 1 347 36 36 GLU HB2 H 1.915 0.023 2 348 36 36 GLU HB3 H 2.292 0.023 2 349 36 36 GLU HG2 H 2.299 0.023 2 350 36 36 GLU HG3 H 2.299 0.023 2 351 36 36 GLU CA C 56.454 0.141 1 352 36 36 GLU CB C 27.949 0.141 1 353 36 36 GLU CG C 34.727 0.141 1 354 36 36 GLU N N 122.728 0.102 1 355 37 37 ARG H H 8.762 0.023 1 356 37 37 ARG HA H 3.842 0.023 1 357 37 37 ARG HB2 H 1.864 0.023 2 358 37 37 ARG HB3 H 1.886 0.023 2 359 37 37 ARG HG2 H 0.118 0.023 2 360 37 37 ARG HG3 H 0.118 0.023 2 361 37 37 ARG CA C 57.537 0.141 1 362 37 37 ARG CB C 28.496 0.141 1 363 37 37 ARG CG C 24.293 0.141 1 364 37 37 ARG N N 118.862 0.102 1 365 38 38 SER H H 7.989 0.023 1 366 38 38 SER HA H 4.039 0.023 1 367 38 38 SER HB2 H 2.121 0.023 2 368 38 38 SER HB3 H 2.121 0.023 2 369 38 38 SER CA C 60.349 0.141 1 370 38 38 SER CB C 65.383 0.141 1 371 38 38 SER N N 113.126 0.102 1 372 39 39 GLN H H 8.017 0.023 1 373 39 39 GLN HA H 4.176 0.023 1 374 39 39 GLN HB2 H 2.200 0.023 2 375 39 39 GLN HB3 H 2.298 0.023 2 376 39 39 GLN HG2 H 2.607 0.023 2 377 39 39 GLN HG3 H 2.471 0.023 2 378 39 39 GLN HE21 H 7.421 0.023 2 379 39 39 GLN HE22 H 6.794 0.023 2 380 39 39 GLN CA C 56.766 0.141 1 381 39 39 GLN CB C 25.985 0.141 1 382 39 39 GLN CG C 31.650 0.141 1 383 39 39 GLN N N 121.461 0.102 1 384 39 39 GLN NE2 N 111.041 0.102 1 385 40 40 ILE H H 8.290 0.023 1 386 40 40 ILE HA H 3.943 0.023 1 387 40 40 ILE HB H 1.790 0.023 1 388 40 40 ILE HG12 H 1.125 0.023 1 389 40 40 ILE HG13 H 1.125 0.023 1 390 40 40 ILE HG2 H 0.929 0.023 1 391 40 40 ILE HD1 H 0.801 0.023 1 392 40 40 ILE CA C 62.170 0.141 1 393 40 40 ILE CB C 35.984 0.141 1 394 40 40 ILE CG1 C 27.347 0.141 1 395 40 40 ILE CG2 C 15.567 0.141 1 396 40 40 ILE CD1 C 12.129 0.141 1 397 40 40 ILE N N 121.303 0.102 1 398 41 41 ALA H H 8.201 0.023 1 399 41 41 ALA HA H 3.757 0.023 1 400 41 41 ALA HB H 1.458 0.023 1 401 41 41 ALA CA C 53.812 0.141 1 402 41 41 ALA CB C 15.288 0.141 1 403 41 41 ALA N N 121.610 0.102 1 404 42 42 HIS H H 8.136 0.023 1 405 42 42 HIS HA H 3.751 0.023 1 406 42 42 HIS HB2 H 1.520 0.023 2 407 42 42 HIS HB3 H 1.520 0.023 2 408 42 42 HIS HD2 H 7.261 0.023 1 409 42 42 HIS HE1 H 8.161 0.023 1 410 42 42 HIS CA C 53.713 0.141 1 411 42 42 HIS CB C 25.282 0.141 1 412 42 42 HIS CD2 C 117.870 0.141 1 413 42 42 HIS CE1 C 135.343 0.141 1 414 42 42 HIS N N 114.498 0.102 1 415 43 43 ALA H H 8.181 0.023 1 416 43 43 ALA HA H 4.118 0.023 1 417 43 43 ALA HB H 1.598 0.023 1 418 43 43 ALA CA C 52.521 0.141 1 419 43 43 ALA CB C 16.046 0.141 1 420 43 43 ALA N N 121.763 0.102 1 421 44 44 LEU H H 8.016 0.023 1 422 44 44 LEU HA H 4.416 0.023 1 423 44 44 LEU HB2 H 1.602 0.023 2 424 44 44 LEU HB3 H 1.602 0.023 2 425 44 44 LEU HG H 2.035 0.023 1 426 44 44 LEU HD1 H 0.784 0.023 1 427 44 44 LEU HD2 H 0.815 0.023 1 428 44 44 LEU CA C 51.814 0.141 1 429 44 44 LEU CB C 40.181 0.141 1 430 44 44 LEU CG C 24.406 0.141 1 431 44 44 LEU CD1 C 23.864 0.141 2 432 44 44 LEU CD2 C 20.262 0.141 2 433 44 44 LEU N N 114.063 0.102 1 434 45 45 LYS H H 7.867 0.023 1 435 45 45 LYS HA H 4.026 0.023 1 436 45 45 LYS HB2 H 2.228 0.023 2 437 45 45 LYS HB3 H 1.942 0.023 2 438 45 45 LYS HG2 H 1.403 0.023 2 439 45 45 LYS HG3 H 1.403 0.023 2 440 45 45 LYS HD2 H 1.768 0.023 2 441 45 45 LYS HD3 H 1.768 0.023 2 442 45 45 LYS HE2 H 2.998 0.023 2 443 45 45 LYS HE3 H 3.122 0.023 2 444 45 45 LYS CA C 54.887 0.141 1 445 45 45 LYS CB C 26.031 0.141 1 446 45 45 LYS CG C 22.601 0.141 1 447 45 45 LYS CD C 26.826 0.141 1 448 45 45 LYS CE C 39.482 0.141 1 449 45 45 LYS N N 116.933 0.102 1 450 46 46 LEU H H 8.517 0.023 1 451 46 46 LEU HA H 4.937 0.023 1 452 46 46 LEU HB2 H 1.381 0.023 2 453 46 46 LEU HB3 H 1.826 0.023 2 454 46 46 LEU HG H 1.665 0.023 1 455 46 46 LEU HD1 H 0.839 0.023 1 456 46 46 LEU HD2 H 1.059 0.023 1 457 46 46 LEU CA C 49.983 0.141 1 458 46 46 LEU CB C 45.389 0.141 1 459 46 46 LEU CG C 23.972 0.141 1 460 46 46 LEU CD1 C 24.855 0.141 2 461 46 46 LEU CD2 C 21.041 0.141 2 462 46 46 LEU N N 119.776 0.102 1 463 47 47 SER H H 9.225 0.023 1 464 47 47 SER HA H 4.856 0.023 1 465 47 47 SER HB2 H 4.406 0.023 2 466 47 47 SER HB3 H 4.054 0.023 2 467 47 47 SER CA C 54.112 0.141 1 468 47 47 SER CB C 62.635 0.141 1 469 47 47 SER N N 114.945 0.102 1 470 48 48 GLU H H 9.278 0.023 1 471 48 48 GLU HA H 3.778 0.023 1 472 48 48 GLU HB2 H 2.088 0.023 2 473 48 48 GLU HB3 H 2.155 0.023 2 474 48 48 GLU HG2 H 2.161 0.023 2 475 48 48 GLU HG3 H 2.525 0.023 2 476 48 48 GLU CA C 58.893 0.141 1 477 48 48 GLU CB C 27.002 0.141 1 478 48 48 GLU CG C 35.881 0.141 1 479 48 48 GLU N N 122.216 0.102 1 480 49 49 VAL H H 7.993 0.023 1 481 49 49 VAL HA H 3.854 0.023 1 482 49 49 VAL HB H 2.124 0.023 1 483 49 49 VAL HG1 H 1.104 0.023 1 484 49 49 VAL HG2 H 1.168 0.023 1 485 49 49 VAL CA C 63.808 0.141 1 486 49 49 VAL CB C 29.556 0.141 1 487 49 49 VAL CG1 C 18.662 0.141 2 488 49 49 VAL CG2 C 20.492 0.141 2 489 49 49 VAL N N 118.235 0.102 1 490 50 50 GLN H H 7.705 0.023 1 491 50 50 GLN HA H 4.296 0.023 1 492 50 50 GLN HB2 H 2.123 0.023 2 493 50 50 GLN HB3 H 2.833 0.023 2 494 50 50 GLN HG2 H 2.593 0.023 2 495 50 50 GLN HG3 H 2.645 0.023 2 496 50 50 GLN HE21 H 7.010 0.023 2 497 50 50 GLN HE22 H 8.050 0.023 2 498 50 50 GLN CA C 57.495 0.141 1 499 50 50 GLN CB C 27.381 0.141 1 500 50 50 GLN CG C 33.577 0.141 1 501 50 50 GLN N N 119.879 0.102 1 502 50 50 GLN NE2 N 116.224 0.102 1 503 51 51 VAL H H 7.629 0.023 1 504 51 51 VAL HA H 3.818 0.023 1 505 51 51 VAL HB H 2.247 0.023 1 506 51 51 VAL HG1 H 1.067 0.023 1 507 51 51 VAL HG2 H 1.066 0.023 1 508 51 51 VAL CA C 64.839 0.141 1 509 51 51 VAL CB C 29.968 0.141 1 510 51 51 VAL CG1 C 20.022 0.141 2 511 51 51 VAL CG2 C 21.143 0.141 2 512 51 51 VAL N N 117.905 0.102 1 513 52 52 LYS H H 8.802 0.023 1 514 52 52 LYS HA H 4.168 0.023 1 515 52 52 LYS HB2 H 2.238 0.023 2 516 52 52 LYS HB3 H 2.070 0.023 2 517 52 52 LYS HG2 H 1.720 0.023 2 518 52 52 LYS HG3 H 1.720 0.023 2 519 52 52 LYS HD2 H 1.732 0.023 2 520 52 52 LYS HD3 H 1.732 0.023 2 521 52 52 LYS HE2 H 2.986 0.023 2 522 52 52 LYS HE3 H 2.986 0.023 2 523 52 52 LYS CA C 57.489 0.141 1 524 52 52 LYS CB C 30.473 0.141 1 525 52 52 LYS CG C 22.421 0.141 1 526 52 52 LYS CD C 27.297 0.141 1 527 52 52 LYS CE C 39.675 0.141 1 528 52 52 LYS N N 120.669 0.102 1 529 53 53 ILE H H 8.711 0.023 1 530 53 53 ILE HA H 3.710 0.023 1 531 53 53 ILE HB H 2.259 0.023 1 532 53 53 ILE HG12 H 1.758 0.023 2 533 53 53 ILE HG13 H 1.382 0.023 2 534 53 53 ILE HG2 H 1.143 0.023 1 535 53 53 ILE HD1 H 0.873 0.023 1 536 53 53 ILE CA C 61.549 0.141 1 537 53 53 ILE CB C 35.022 0.141 1 538 53 53 ILE CG1 C 27.127 0.141 1 539 53 53 ILE CG2 C 16.265 0.141 1 540 53 53 ILE CD1 C 9.799 0.141 1 541 53 53 ILE N N 120.041 0.102 1 542 54 54 TRP H H 8.467 0.023 1 543 54 54 TRP HA H 4.731 0.023 1 544 54 54 TRP HB2 H 3.384 0.023 2 545 54 54 TRP HB3 H 3.472 0.023 2 546 54 54 TRP HD1 H 7.050 0.023 1 547 54 54 TRP HE1 H 9.242 0.023 1 548 54 54 TRP HE3 H 6.913 0.023 1 549 54 54 TRP HZ2 H 7.179 0.023 1 550 54 54 TRP HZ3 H 5.693 0.023 1 551 54 54 TRP HH2 H 6.377 0.023 1 552 54 54 TRP CA C 60.105 0.141 1 553 54 54 TRP CB C 26.108 0.141 1 554 54 54 TRP CD1 C 126.596 0.141 1 555 54 54 TRP CE3 C 118.662 0.141 1 556 54 54 TRP CZ2 C 111.398 0.141 1 557 54 54 TRP CZ3 C 118.004 0.141 1 558 54 54 TRP CH2 C 120.687 0.141 1 559 54 54 TRP N N 123.292 0.102 1 560 54 54 TRP NE1 N 128.715 0.102 1 561 55 55 PHE H H 8.923 0.023 1 562 55 55 PHE HA H 3.801 0.023 1 563 55 55 PHE HB2 H 3.467 0.023 2 564 55 55 PHE HB3 H 3.273 0.023 2 565 55 55 PHE HD1 H 7.774 0.023 3 566 55 55 PHE HD2 H 7.774 0.023 3 567 55 55 PHE HE1 H 7.632 0.023 3 568 55 55 PHE HE2 H 7.632 0.023 3 569 55 55 PHE CA C 61.097 0.141 1 570 55 55 PHE CB C 36.812 0.141 1 571 55 55 PHE CD1 C 129.125 0.141 3 572 55 55 PHE CD2 C 129.124 0.141 3 573 55 55 PHE CE1 C 130.085 0.141 3 574 55 55 PHE CE2 C 130.082 0.141 3 575 55 55 PHE N N 118.279 0.102 1 576 56 56 GLN H H 7.994 0.023 1 577 56 56 GLN HA H 4.036 0.023 1 578 56 56 GLN HB2 H 2.238 0.023 2 579 56 56 GLN HB3 H 2.494 0.023 2 580 56 56 GLN HG2 H 2.765 0.023 2 581 56 56 GLN HG3 H 2.765 0.023 2 582 56 56 GLN HE21 H 8.173 0.023 2 583 56 56 GLN HE22 H 6.998 0.023 2 584 56 56 GLN CA C 57.329 0.141 1 585 56 56 GLN CB C 25.312 0.141 1 586 56 56 GLN CG C 32.371 0.141 1 587 56 56 GLN N N 117.830 0.102 1 588 56 56 GLN NE2 N 112.469 0.102 1 589 57 57 ASN H H 8.715 0.023 1 590 57 57 ASN HA H 4.632 0.023 1 591 57 57 ASN HB2 H 2.956 0.023 2 592 57 57 ASN HB3 H 2.586 0.023 2 593 57 57 ASN HD21 H 9.043 0.023 2 594 57 57 ASN HD22 H 8.513 0.023 2 595 57 57 ASN CA C 55.637 0.141 1 596 57 57 ASN CB C 35.824 0.141 1 597 57 57 ASN N N 119.840 0.102 1 598 57 57 ASN ND2 N 123.741 0.102 1 599 58 58 ARG H H 8.806 0.023 1 600 58 58 ARG HA H 3.656 0.023 1 601 58 58 ARG HB2 H -0.455 0.023 2 602 58 58 ARG HB3 H 0.578 0.023 2 603 58 58 ARG HG2 H -0.686 0.023 2 604 58 58 ARG HG3 H -0.201 0.023 2 605 58 58 ARG CA C 53.865 0.141 1 606 58 58 ARG CB C 25.436 0.141 1 607 58 58 ARG CG C 21.098 0.141 1 608 58 58 ARG N N 125.366 0.102 1 609 59 59 ARG H H 8.345 0.023 1 610 59 59 ARG HB2 H 2.414 0.023 2 611 59 59 ARG HG3 H 2.353 0.023 2 612 59 59 ARG CB C 29.582 0.141 1 613 59 59 ARG CG C 29.707 0.141 1 614 59 59 ARG N N 120.172 0.102 1 615 60 60 ALA H H 7.587 0.023 1 616 60 60 ALA HA H 4.420 0.023 1 617 60 60 ALA HB H 1.701 0.023 1 618 60 60 ALA CA C 53.005 0.141 1 619 60 60 ALA CB C 15.567 0.141 1 620 60 60 ALA N N 122.418 0.102 1 621 61 61 LYS H H 7.856 0.023 1 622 61 61 LYS HA H 4.003 0.023 1 623 61 61 LYS HB2 H 1.849 0.023 2 624 61 61 LYS HB3 H 2.004 0.023 2 625 61 61 LYS HG2 H 1.501 0.023 2 626 61 61 LYS HG3 H 1.279 0.023 2 627 61 61 LYS HD2 H 1.728 0.023 2 628 61 61 LYS HD3 H 1.531 0.023 2 629 61 61 LYS HE2 H 2.895 0.023 2 630 61 61 LYS HE3 H 2.895 0.023 2 631 61 61 LYS CA C 57.164 0.141 1 632 61 61 LYS CB C 30.390 0.141 1 633 61 61 LYS CG C 22.738 0.141 1 634 61 61 LYS CD C 27.664 0.141 1 635 61 61 LYS CE C 39.685 0.141 1 636 61 61 LYS N N 119.912 0.102 1 637 62 62 TRP H H 8.265 0.023 1 638 62 62 TRP HA H 4.535 0.023 1 639 62 62 TRP HB2 H 3.424 0.023 2 640 62 62 TRP HB3 H 3.934 0.023 2 641 62 62 TRP HD1 H 7.527 0.023 1 642 62 62 TRP HE1 H 10.390 0.023 1 643 62 62 TRP HE3 H 7.832 0.023 1 644 62 62 TRP HZ2 H 7.591 0.023 1 645 62 62 TRP HZ3 H 7.246 0.023 1 646 62 62 TRP HH2 H 7.350 0.023 1 647 62 62 TRP CA C 57.359 0.141 1 648 62 62 TRP CB C 27.020 0.141 1 649 62 62 TRP CD1 C 124.904 0.141 1 650 62 62 TRP CE3 C 118.045 0.141 1 651 62 62 TRP CZ2 C 112.242 0.141 1 652 62 62 TRP CZ3 C 119.526 0.141 1 653 62 62 TRP CH2 C 122.271 0.141 1 654 62 62 TRP N N 119.782 0.102 1 655 62 62 TRP NE1 N 130.137 0.102 1 656 63 63 LYS H H 8.262 0.023 1 657 63 63 LYS HA H 3.713 0.023 1 658 63 63 LYS HB2 H 2.005 0.023 2 659 63 63 LYS HB3 H 2.046 0.023 2 660 63 63 LYS HG2 H 1.693 0.023 2 661 63 63 LYS HG3 H 1.470 0.023 2 662 63 63 LYS HD2 H 1.782 0.023 2 663 63 63 LYS HD3 H 1.782 0.023 2 664 63 63 LYS HE2 H 3.059 0.023 2 665 63 63 LYS HE3 H 3.059 0.023 2 666 63 63 LYS CA C 56.518 0.141 1 667 63 63 LYS CB C 30.224 0.141 1 668 63 63 LYS CG C 23.199 0.141 1 669 63 63 LYS CD C 26.819 0.141 1 670 63 63 LYS CE C 40.021 0.141 1 671 63 63 LYS N N 117.139 0.102 1 672 64 64 ARG H H 7.737 0.023 1 673 64 64 ARG HA H 4.192 0.023 1 674 64 64 ARG HB2 H 1.962 0.023 2 675 64 64 ARG HB3 H 2.058 0.023 2 676 64 64 ARG HG2 H 1.894 0.023 2 677 64 64 ARG HG3 H 1.670 0.023 2 678 64 64 ARG HD2 H 3.339 0.023 2 679 64 64 ARG HD3 H 3.339 0.023 2 680 64 64 ARG CA C 56.249 0.141 1 681 64 64 ARG CB C 28.227 0.141 1 682 64 64 ARG CG C 25.551 0.141 1 683 64 64 ARG CD C 41.391 0.141 1 684 64 64 ARG N N 118.868 0.102 1 685 65 65 ILE H H 8.010 0.023 1 686 65 65 ILE HA H 4.012 0.023 1 687 65 65 ILE HB H 1.995 0.023 1 688 65 65 ILE HG12 H 1.611 0.023 2 689 65 65 ILE HG13 H 1.326 0.023 2 690 65 65 ILE HG2 H 0.938 0.023 1 691 65 65 ILE HD1 H 0.885 0.023 1 692 65 65 ILE CA C 60.187 0.141 1 693 65 65 ILE CB C 35.588 0.141 1 694 65 65 ILE CG1 C 25.804 0.141 1 695 65 65 ILE CG2 C 15.004 0.141 1 696 65 65 ILE CD1 C 10.644 0.141 1 697 65 65 ILE N N 119.744 0.102 1 698 66 66 LYS H H 8.055 0.023 1 699 66 66 LYS HA H 4.106 0.023 1 700 66 66 LYS HB2 H 1.643 0.023 2 701 66 66 LYS HB3 H 1.598 0.023 2 702 66 66 LYS HG2 H 1.207 0.023 2 703 66 66 LYS HG3 H 1.239 0.023 2 704 66 66 LYS HD2 H 1.418 0.023 2 705 66 66 LYS HD3 H 1.386 0.023 2 706 66 66 LYS CA C 54.657 0.141 1 707 66 66 LYS CB C 29.634 0.141 1 708 66 66 LYS CG C 21.791 0.141 1 709 66 66 LYS CD C 26.413 0.141 1 710 66 66 LYS N N 122.316 0.102 1 711 67 67 ALA H H 7.846 0.023 1 712 67 67 ALA HA H 4.291 0.023 1 713 67 67 ALA HB H 1.460 0.023 1 714 67 67 ALA CA C 50.463 0.141 1 715 67 67 ALA CB C 16.535 0.141 1 716 67 67 ALA N N 122.520 0.102 1 717 68 68 GLY H H 8.053 0.023 1 718 68 68 GLY HA2 H 4.006 0.023 2 719 68 68 GLY HA3 H 4.006 0.023 2 720 68 68 GLY CA C 42.991 0.141 1 721 68 68 GLY N N 106.371 0.102 1 722 69 69 ASN H H 8.166 0.023 1 723 69 69 ASN HA H 4.832 0.023 1 724 69 69 ASN HB2 H 2.785 0.023 2 725 69 69 ASN HB3 H 2.906 0.023 2 726 69 69 ASN HD21 H 6.912 0.023 2 727 69 69 ASN HD22 H 7.570 0.023 2 728 69 69 ASN CA C 50.749 0.141 1 729 69 69 ASN CB C 36.737 0.141 1 730 69 69 ASN N N 118.766 0.102 1 731 69 69 ASN ND2 N 112.594 0.102 1 732 70 70 VAL H H 8.087 0.023 1 733 70 70 VAL HA H 4.265 0.023 1 734 70 70 VAL HB H 2.210 0.023 1 735 70 70 VAL HG1 H 0.991 0.023 1 736 70 70 VAL HG2 H 0.977 0.023 1 737 70 70 VAL CA C 59.765 0.141 1 738 70 70 VAL CB C 30.482 0.141 1 739 70 70 VAL CG1 C 18.943 0.141 2 740 70 70 VAL CG2 C 17.737 0.141 2 741 70 70 VAL N N 119.471 0.102 1 742 71 71 SER H H 7.950 0.023 1 743 71 71 SER HA H 4.329 0.023 1 744 71 71 SER HB2 H 3.887 0.023 2 745 71 71 SER HB3 H 3.887 0.023 2 746 71 71 SER CA C 57.378 0.141 1 747 71 71 SER CB C 62.424 0.141 1 748 71 71 SER N N 124.453 0.102 1 stop_ save_