data_34463 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and DNA Binding Properties of Mycobacterial Integration Host Factor mIHF ; _BMRB_accession_number 34463 _BMRB_flat_file_name bmr34463.str _Entry_type original _Submission_date 2019-12-11 _Accession_date 2019-12-11 _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 Herrmann T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 544 "13C chemical shifts" 324 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-20 original BMRB . stop_ _Original_release_date 2019-12-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and DNA Binding Properties of Mycobacterial Integration Host Factor mIHF. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31846718 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Odermatt N. T. . 2 Lelli M. . . 3 Herrmann T. . . 4 Abriata L. A. . 5 Japaridze A. . . 6 Voilquin H. . . 7 Singh R. . . 8 Piton J. . . 9 Emsley L. . . 10 Dietler G. . . 11 Cole S. T. . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume . _Journal_issue . _Journal_ASTM JSBIEM _Journal_ISSN 1095-8657 _Journal_CSD 0803 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107434 _Page_last 107434 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Integration host factor MIHF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 11909.892 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GSHMVALPQLTDEQRAAALE KAAAARRARAELKDRLKRGG TNLTQVLKDAESDEVLGKMK VSALLEALPKVGKVKAQEIM TELEIAPTRRLRGLGDRQRK ALLEKFGSA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 VAL 6 ALA 7 LEU 8 PRO 9 GLN 10 LEU 11 THR 12 ASP 13 GLU 14 GLN 15 ARG 16 ALA 17 ALA 18 ALA 19 LEU 20 GLU 21 LYS 22 ALA 23 ALA 24 ALA 25 ALA 26 ARG 27 ARG 28 ALA 29 ARG 30 ALA 31 GLU 32 LEU 33 LYS 34 ASP 35 ARG 36 LEU 37 LYS 38 ARG 39 GLY 40 GLY 41 THR 42 ASN 43 LEU 44 THR 45 GLN 46 VAL 47 LEU 48 LYS 49 ASP 50 ALA 51 GLU 52 SER 53 ASP 54 GLU 55 VAL 56 LEU 57 GLY 58 LYS 59 MET 60 LYS 61 VAL 62 SER 63 ALA 64 LEU 65 LEU 66 GLU 67 ALA 68 LEU 69 PRO 70 LYS 71 VAL 72 GLY 73 LYS 74 VAL 75 LYS 76 ALA 77 GLN 78 GLU 79 ILE 80 MET 81 THR 82 GLU 83 LEU 84 GLU 85 ILE 86 ALA 87 PRO 88 THR 89 ARG 90 ARG 91 LEU 92 ARG 93 GLY 94 LEU 95 GLY 96 ASP 97 ARG 98 GLN 99 ARG 100 LYS 101 ALA 102 LEU 103 LEU 104 GLU 105 LYS 106 PHE 107 GLY 108 SER 109 ALA 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 _Gene_mnemonic $entity_1 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 'mihF, ERS007672_05099, ERS007703_04035' 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.34 mM [U-13C; U-15N] Mycobacterial integration host factor (mIHF), 50 mM sodium phosphate, 100 mM sodium chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.34 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.98 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name UNIO _Version 2.9 loop_ _Vendor _Address _Electronic_address 'Herrmann, T. et al.' . . 'UNIO-ATNOS module' . . 'UNIO-ATNOS/CANDID for automated NOE assignment' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 1000 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCACONH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HACACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name HACACONH _Sample_label $sample_1 save_ save_HACANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HACANH _Sample_label $sample_1 save_ save_1H-13C_3D_HSQC_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C 3D HSQC NOESY' _Sample_label $sample_1 save_ save_1H-15N_3D_HSQC_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N 3D HSQC NOESY' _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' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCACONH HACACONH HACANH '1H-13C 3D HSQC NOESY' '1H-15N 3D HSQC NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 3 3 HIS HA H 4.616 0.00 1 2 3 3 HIS HB2 H 3.029 0.00 1 3 3 3 HIS HB3 H 3.092 0.00 1 4 3 3 HIS CA C 56.268 0.00 1 5 3 3 HIS CB C 30.616 0.00 1 6 4 4 MET H H 8.310 0.00 1 7 4 4 MET HA H 4.421 0.00 1 8 4 4 MET HB2 H 2.419 0.00 1 9 4 4 MET HB3 H 1.915 0.00 1 10 4 4 MET CA C 55.201 0.01 1 11 4 4 MET CB C 32.555 0.00 1 12 4 4 MET N N 121.907 0.00 1 13 5 5 VAL H H 8.150 0.00 1 14 5 5 VAL HA H 4.041 0.00 1 15 5 5 VAL HB H 2.008 0.00 1 16 5 5 VAL HG1 H 1.672 0.00 1 17 5 5 VAL HG2 H 0.899 0.00 1 18 5 5 VAL CA C 61.982 0.00 1 19 5 5 VAL CB C 32.668 0.00 1 20 5 5 VAL CG1 C 27.297 0.00 1 21 5 5 VAL CG2 C 19.894 0.00 1 22 5 5 VAL N N 121.862 0.00 1 23 6 6 ALA H H 8.393 0.00 1 24 6 6 ALA HA H 4.309 0.00 1 25 6 6 ALA HB H 1.327 0.00 1 26 6 6 ALA CA C 51.842 0.01 1 27 6 6 ALA CB C 19.101 0.00 1 28 6 6 ALA N N 127.942 0.00 1 29 7 7 LEU H H 8.305 0.00 1 30 7 7 LEU HA H 4.555 0.00 1 31 7 7 LEU HB3 H 2.538 0.00 1 32 7 7 LEU HG H 1.656 0.00 1 33 7 7 LEU HD2 H 0.899 0.00 1 34 7 7 LEU CA C 52.977 0.00 1 35 7 7 LEU CB C 33.811 0.00 1 36 7 7 LEU CG C 27.449 0.00 1 37 7 7 LEU CD2 C 23.383 0.00 1 38 7 7 LEU N N 122.994 0.00 1 39 8 8 PRO HA H 4.374 0.00 1 40 8 8 PRO HB2 H 2.269 0.00 1 41 8 8 PRO HB3 H 1.844 0.00 1 42 8 8 PRO HG2 H 1.529 0.00 1 43 8 8 PRO HG3 H 1.997 0.00 1 44 8 8 PRO HD2 H 3.624 0.00 1 45 8 8 PRO HD3 H 3.816 0.00 1 46 8 8 PRO CA C 63.000 0.00 1 47 8 8 PRO CB C 31.840 0.00 1 48 8 8 PRO CG C 27.302 0.00 1 49 8 8 PRO CD C 50.468 0.00 1 50 9 9 GLN H H 8.513 0.00 1 51 9 9 GLN HA H 4.318 0.00 1 52 9 9 GLN HB2 H 2.055 0.00 1 53 9 9 GLN HB3 H 1.953 0.00 1 54 9 9 GLN HG3 H 2.355 0.00 1 55 9 9 GLN HE22 H 8.756 0.00 1 56 9 9 GLN CA C 55.261 0.00 1 57 9 9 GLN CB C 29.308 0.00 1 58 9 9 GLN CG C 33.646 0.00 1 59 9 9 GLN N N 120.303 0.00 1 60 9 9 GLN NE2 N 120.496 0.00 1 61 10 10 LEU H H 8.272 0.00 1 62 10 10 LEU HA H 4.582 0.00 1 63 10 10 LEU HB2 H 1.628 0.00 1 64 10 10 LEU HB3 H 1.577 0.00 1 65 10 10 LEU HG H 2.000 0.00 1 66 10 10 LEU HD1 H 1.153 0.00 1 67 10 10 LEU HD2 H 0.823 0.00 1 68 10 10 LEU CA C 54.700 0.01 1 69 10 10 LEU CB C 43.084 0.00 1 70 10 10 LEU CG C 28.852 0.00 1 71 10 10 LEU CD1 C 27.203 0.00 1 72 10 10 LEU CD2 C 23.145 0.00 1 73 10 10 LEU N N 123.390 0.00 1 74 11 11 THR H H 8.582 0.00 1 75 11 11 THR HA H 4.434 0.00 1 76 11 11 THR HB H 4.688 0.00 1 77 11 11 THR HG2 H 1.291 0.00 1 78 11 11 THR CA C 60.805 0.01 1 79 11 11 THR CB C 70.839 0.00 1 80 11 11 THR CG2 C 21.598 0.00 1 81 11 11 THR N N 113.227 0.00 1 82 12 12 ASP H H 9.011 0.00 1 83 12 12 ASP HA H 4.348 0.00 1 84 12 12 ASP HB2 H 2.651 0.00 1 85 12 12 ASP HB3 H 2.703 0.00 1 86 12 12 ASP CA C 57.504 0.00 1 87 12 12 ASP CB C 39.706 0.00 1 88 12 12 ASP N N 121.425 0.00 1 89 13 13 GLU H H 8.857 0.00 1 90 13 13 GLU HA H 4.096 0.00 1 91 13 13 GLU HB2 H 2.063 0.00 1 92 13 13 GLU HB3 H 1.960 0.00 1 93 13 13 GLU HG3 H 2.331 0.00 1 94 13 13 GLU CA C 59.676 0.00 1 95 13 13 GLU CB C 29.098 0.00 1 96 13 13 GLU CG C 36.570 0.00 1 97 13 13 GLU N N 120.406 0.00 1 98 14 14 GLN H H 7.933 0.00 1 99 14 14 GLN HA H 4.116 0.00 1 100 14 14 GLN HB2 H 2.353 0.00 1 101 14 14 GLN HB3 H 1.498 0.00 1 102 14 14 GLN HG2 H 1.994 0.00 1 103 14 14 GLN HG3 H 2.444 0.00 1 104 14 14 GLN HE22 H 8.581 0.00 1 105 14 14 GLN CA C 58.328 0.01 1 106 14 14 GLN CB C 28.893 0.00 1 107 14 14 GLN CG C 34.391 0.00 1 108 14 14 GLN N N 120.139 0.00 1 109 14 14 GLN NE2 N 113.170 0.00 1 110 15 15 ARG H H 8.694 0.00 1 111 15 15 ARG HA H 4.005 0.00 1 112 15 15 ARG HB2 H 1.903 0.00 1 113 15 15 ARG HG2 H 1.746 0.00 1 114 15 15 ARG HG3 H 1.590 0.00 1 115 15 15 ARG HD2 H 4.849 0.00 1 116 15 15 ARG HD3 H 3.193 0.00 1 117 15 15 ARG CA C 59.526 0.01 1 118 15 15 ARG CB C 30.009 0.00 1 119 15 15 ARG CG C 28.308 0.00 1 120 15 15 ARG CD C 43.250 0.00 1 121 15 15 ARG N N 121.751 0.00 1 122 16 16 ALA H H 8.167 0.00 1 123 16 16 ALA HA H 4.140 0.00 1 124 16 16 ALA HB H 1.504 0.00 1 125 16 16 ALA CA C 54.991 0.00 1 126 16 16 ALA CB C 17.696 0.00 1 127 16 16 ALA N N 121.506 0.00 1 128 17 17 ALA H H 8.002 0.00 1 129 17 17 ALA HA H 4.215 0.00 1 130 17 17 ALA HB H 1.916 0.00 1 131 17 17 ALA CA C 54.673 0.00 1 132 17 17 ALA CB C 17.771 0.00 1 133 17 17 ALA N N 120.759 0.00 1 134 18 18 ALA H H 7.941 0.00 1 135 18 18 ALA HB H 1.497 0.00 1 136 18 18 ALA CB C 17.935 0.00 1 137 18 18 ALA N N 121.246 0.00 1 138 19 19 LEU H H 6.972 0.00 1 139 19 19 LEU HA H 4.169 0.00 1 140 19 19 LEU HB2 H 1.915 0.00 1 141 19 19 LEU HB3 H 1.626 0.00 1 142 19 19 LEU HG H 1.796 0.00 1 143 19 19 LEU HD1 H 1.141 0.00 1 144 19 19 LEU HD2 H 0.893 0.00 1 145 19 19 LEU CA C 57.793 0.00 1 146 19 19 LEU CB C 41.553 0.00 1 147 19 19 LEU CG C 26.791 0.00 1 148 19 19 LEU CD1 C 20.070 0.00 1 149 19 19 LEU CD2 C 23.158 0.00 1 150 19 19 LEU N N 115.858 0.00 1 151 20 20 GLU H H 8.059 0.00 1 152 20 20 GLU HA H 4.199 0.00 1 153 20 20 GLU HB2 H 2.107 0.00 1 154 20 20 GLU HB3 H 2.143 0.00 1 155 20 20 GLU HG3 H 2.324 0.00 1 156 20 20 GLU CA C 58.856 0.02 1 157 20 20 GLU CB C 28.944 0.00 1 158 20 20 GLU CG C 35.658 0.00 1 159 20 20 GLU N N 120.793 0.00 1 160 21 21 LYS H H 8.142 0.00 1 161 21 21 LYS HA H 4.126 0.00 1 162 21 21 LYS HB2 H 1.925 0.00 1 163 21 21 LYS HB3 H 1.527 0.00 1 164 21 21 LYS HG2 H 0.734 0.00 1 165 21 21 LYS HG3 H 1.677 0.00 1 166 21 21 LYS HD2 H 1.563 0.00 1 167 21 21 LYS HD3 H 2.221 0.00 1 168 21 21 LYS HE2 H 3.181 0.00 1 169 21 21 LYS HE3 H 3.272 0.00 1 170 21 21 LYS CA C 59.339 0.02 1 171 21 21 LYS CB C 32.376 0.00 1 172 21 21 LYS CG C 26.892 0.00 1 173 21 21 LYS CD C 27.076 0.00 1 174 21 21 LYS CE C 43.492 0.00 1 175 21 21 LYS N N 120.651 0.00 1 176 22 22 ALA H H 7.943 0.00 1 177 22 22 ALA HA H 4.261 0.00 1 178 22 22 ALA HB H 1.363 0.00 1 179 22 22 ALA CA C 54.686 0.03 1 180 22 22 ALA CB C 17.824 0.00 1 181 22 22 ALA N N 121.932 0.00 1 182 23 23 ALA H H 8.201 0.00 1 183 23 23 ALA HA H 4.122 0.00 1 184 23 23 ALA HB H 1.531 0.00 1 185 23 23 ALA CA C 54.950 0.00 1 186 23 23 ALA CB C 17.755 0.00 1 187 23 23 ALA N N 122.128 0.00 1 188 24 24 ALA H H 8.392 0.00 1 189 24 24 ALA HA H 4.080 0.00 1 190 24 24 ALA HB H 1.115 0.00 1 191 24 24 ALA CA C 54.927 0.01 1 192 24 24 ALA CB C 17.654 0.00 1 193 24 24 ALA N N 121.750 0.00 1 194 25 25 ALA H H 7.975 0.00 1 195 25 25 ALA HA H 4.195 0.00 1 196 25 25 ALA HB H 1.316 0.00 1 197 25 25 ALA CA C 54.834 0.04 1 198 25 25 ALA CB C 17.817 0.00 1 199 25 25 ALA N N 122.208 0.00 1 200 26 26 ARG H H 8.007 0.00 1 201 26 26 ARG HA H 3.959 0.01 1 202 26 26 ARG HB2 H 1.859 0.00 1 203 26 26 ARG HG2 H 1.655 0.00 1 204 26 26 ARG HG3 H 0.846 0.00 1 205 26 26 ARG HD3 H 3.307 0.00 1 206 26 26 ARG CA C 59.703 0.00 1 207 26 26 ARG CB C 29.934 0.00 1 208 26 26 ARG CG C 25.826 0.00 1 209 26 26 ARG CD C 43.472 0.00 1 210 26 26 ARG N N 118.319 0.00 1 211 27 27 ARG H H 8.136 0.00 1 212 27 27 ARG HG3 H 1.490 0.00 1 213 27 27 ARG CG C 24.648 0.00 1 214 27 27 ARG N N 120.303 0.00 1 215 30 30 ALA HA H 4.091 0.00 1 216 30 30 ALA HB H 1.964 0.00 1 217 30 30 ALA CA C 55.058 0.00 1 218 30 30 ALA CB C 17.834 0.00 1 219 31 31 GLU H H 8.357 0.00 1 220 31 31 GLU HA H 4.090 0.00 1 221 31 31 GLU HB2 H 2.052 0.00 1 222 31 31 GLU HB3 H 1.707 0.00 1 223 31 31 GLU HG2 H 2.262 0.00 1 224 31 31 GLU HG3 H 2.450 0.00 1 225 31 31 GLU CA C 58.894 0.00 1 226 31 31 GLU CB C 29.127 0.00 1 227 31 31 GLU CG C 36.417 0.00 1 228 31 31 GLU N N 118.958 0.00 1 229 32 32 LEU H H 7.819 0.00 1 230 32 32 LEU HA H 4.042 0.00 1 231 32 32 LEU HB2 H 1.633 0.00 1 232 32 32 LEU HB3 H 1.880 0.00 1 233 32 32 LEU HG H 1.489 0.00 1 234 32 32 LEU HD1 H 0.832 0.00 1 235 32 32 LEU HD2 H 0.837 0.00 1 236 32 32 LEU CA C 57.731 0.03 1 237 32 32 LEU CB C 41.143 0.00 1 238 32 32 LEU CG C 27.052 0.00 1 239 32 32 LEU CD1 C 25.678 0.00 1 240 32 32 LEU CD2 C 23.563 0.00 1 241 32 32 LEU N N 120.972 0.00 1 242 33 33 LYS H H 8.102 0.00 1 243 33 33 LYS HA H 3.857 0.00 1 244 33 33 LYS HB2 H 1.929 0.00 1 245 33 33 LYS HB3 H 2.116 0.00 1 246 33 33 LYS HG2 H 1.303 0.00 1 247 33 33 LYS HG3 H 1.695 0.00 1 248 33 33 LYS HD3 H 1.447 0.00 1 249 33 33 LYS CA C 60.351 0.01 1 250 33 33 LYS CB C 31.958 0.00 1 251 33 33 LYS CG C 25.558 0.00 1 252 33 33 LYS CD C 25.285 0.00 1 253 33 33 LYS N N 117.817 0.00 1 254 34 34 ASP H H 7.835 0.00 1 255 34 34 ASP HA H 4.429 0.00 1 256 34 34 ASP HB2 H 2.725 0.00 1 257 34 34 ASP HB3 H 2.935 0.00 1 258 34 34 ASP CA C 57.478 0.01 1 259 34 34 ASP CB C 41.241 0.00 1 260 34 34 ASP N N 118.771 0.00 1 261 35 35 ARG H H 8.183 0.00 1 262 35 35 ARG HA H 3.983 0.00 1 263 35 35 ARG HB2 H 1.726 0.00 1 264 35 35 ARG HB3 H 1.952 0.00 1 265 35 35 ARG HG2 H 1.854 0.00 1 266 35 35 ARG HG3 H 1.490 0.00 1 267 35 35 ARG HD2 H 3.271 0.00 1 268 35 35 ARG HD3 H 3.126 0.00 1 269 35 35 ARG HE H 7.923 0.00 1 270 35 35 ARG HH22 H 7.503 0.00 1 271 35 35 ARG CA C 59.675 0.02 1 272 35 35 ARG CB C 30.618 0.00 1 273 35 35 ARG CG C 28.057 0.00 1 274 35 35 ARG CD C 43.603 0.00 1 275 35 35 ARG N N 119.322 0.00 1 276 35 35 ARG NE N 85.626 0.00 1 277 35 35 ARG NH2 N 78.283 0.00 1 278 36 36 LEU H H 8.550 0.00 1 279 36 36 LEU HA H 3.959 0.00 1 280 36 36 LEU HB2 H 1.382 0.00 1 281 36 36 LEU HB3 H 1.895 0.00 1 282 36 36 LEU HG H 1.530 0.00 1 283 36 36 LEU HD1 H 1.614 0.00 1 284 36 36 LEU HD2 H 0.667 0.00 1 285 36 36 LEU CA C 57.471 0.02 1 286 36 36 LEU CB C 42.016 0.00 1 287 36 36 LEU CG C 26.855 0.00 1 288 36 36 LEU CD1 C 26.229 0.00 1 289 36 36 LEU CD2 C 23.350 0.00 1 290 36 36 LEU N N 119.380 0.00 1 291 37 37 LYS H H 8.070 0.00 1 292 37 37 LYS HA H 4.068 0.00 1 293 37 37 LYS HB2 H 2.036 0.00 1 294 37 37 LYS HB3 H 1.516 0.00 1 295 37 37 LYS HE3 H 2.970 0.00 1 296 37 37 LYS CA C 59.111 0.01 1 297 37 37 LYS CB C 32.115 0.00 1 298 37 37 LYS CE C 41.998 0.00 1 299 37 37 LYS N N 120.459 0.00 1 300 38 38 ARG H H 7.797 0.00 1 301 38 38 ARG HA H 4.390 0.00 1 302 38 38 ARG HB2 H 1.950 0.00 1 303 38 38 ARG HB3 H 1.881 0.00 1 304 38 38 ARG HG2 H 2.016 0.00 1 305 38 38 ARG HG3 H 1.743 0.00 1 306 38 38 ARG HD2 H 3.194 0.00 1 307 38 38 ARG HD3 H 3.166 0.00 1 308 38 38 ARG HE H 8.132 0.00 1 309 38 38 ARG HH21 H 7.505 0.00 1 310 38 38 ARG HH22 H 8.776 0.00 1 311 38 38 ARG CA C 56.285 0.01 1 312 38 38 ARG CB C 30.434 0.00 1 313 38 38 ARG CG C 28.039 0.00 1 314 38 38 ARG CD C 43.252 0.00 1 315 38 38 ARG N N 114.509 0.00 1 316 38 38 ARG NE N 82.629 0.00 1 317 38 38 ARG NH2 N 75.396 0.00 1 318 39 39 GLY H H 7.890 0.00 1 319 39 39 GLY HA2 H 4.021 0.00 2 320 39 39 GLY HA3 H 4.021 0.00 2 321 39 39 GLY CA C 45.707 0.00 1 322 39 39 GLY N N 107.432 0.00 1 323 40 40 GLY HA2 H 4.074 0.00 2 324 40 40 GLY HA3 H 4.074 0.00 2 325 40 40 GLY CA C 45.785 0.00 1 326 41 41 THR H H 7.502 0.00 1 327 41 41 THR HA H 4.395 0.00 1 328 41 41 THR HB H 4.048 0.00 1 329 41 41 THR HG2 H 0.844 0.00 1 330 41 41 THR CA C 60.053 0.01 1 331 41 41 THR CB C 68.675 0.00 1 332 41 41 THR CG2 C 19.027 0.00 1 333 41 41 THR N N 111.335 0.00 1 334 42 42 ASN H H 8.329 0.00 1 335 42 42 ASN HA H 4.747 0.01 1 336 42 42 ASN HB2 H 3.093 0.00 1 337 42 42 ASN HB3 H 2.891 0.00 1 338 42 42 ASN HD21 H 7.664 0.00 1 339 42 42 ASN HD22 H 8.101 0.00 1 340 42 42 ASN CA C 51.822 0.02 1 341 42 42 ASN CB C 40.297 0.00 1 342 42 42 ASN N N 117.631 0.00 1 343 42 42 ASN ND2 N 113.889 0.00 1 344 43 43 LEU H H 9.126 0.00 1 345 43 43 LEU HA H 3.809 0.00 1 346 43 43 LEU HB2 H 1.526 0.00 1 347 43 43 LEU HB3 H 1.682 0.00 1 348 43 43 LEU HD1 H 1.014 0.00 1 349 43 43 LEU HD2 H 0.746 0.00 1 350 43 43 LEU CA C 58.392 0.01 1 351 43 43 LEU CB C 41.638 0.00 1 352 43 43 LEU CD1 C 23.738 0.00 1 353 43 43 LEU CD2 C 23.413 0.00 1 354 43 43 LEU N N 120.538 0.00 1 355 44 44 THR H H 8.084 0.00 1 356 44 44 THR HA H 3.695 0.00 1 357 44 44 THR HB H 4.169 0.00 1 358 44 44 THR HG2 H 1.165 0.00 1 359 44 44 THR CA C 67.057 0.02 1 360 44 44 THR CB C 68.243 0.00 1 361 44 44 THR CG2 C 21.335 0.00 1 362 44 44 THR N N 113.975 0.00 1 363 45 45 GLN H H 7.958 0.00 1 364 45 45 GLN HA H 3.837 0.00 1 365 45 45 GLN HB2 H 2.113 0.00 1 366 45 45 GLN HB3 H 2.062 0.00 1 367 45 45 GLN HG3 H 2.394 0.00 1 368 45 45 GLN HE22 H 8.327 0.00 1 369 45 45 GLN CA C 57.989 0.01 1 370 45 45 GLN CB C 28.321 0.00 1 371 45 45 GLN CG C 33.485 0.00 1 372 45 45 GLN N N 120.790 0.00 1 373 45 45 GLN NE2 N 117.569 0.00 1 374 46 46 VAL H H 8.114 0.00 1 375 46 46 VAL HA H 3.695 0.00 1 376 46 46 VAL HB H 1.933 0.00 1 377 46 46 VAL HG1 H 1.010 0.00 1 378 46 46 VAL HG2 H 0.844 0.00 1 379 46 46 VAL CA C 66.408 0.00 1 380 46 46 VAL CB C 31.567 0.00 1 381 46 46 VAL CG1 C 23.720 0.00 1 382 46 46 VAL CG2 C 19.091 0.00 1 383 46 46 VAL N N 119.069 0.00 1 384 47 47 LEU H H 8.131 0.00 1 385 47 47 LEU HA H 3.902 0.00 1 386 47 47 LEU HB2 H 1.895 0.00 1 387 47 47 LEU HB3 H 1.363 0.00 1 388 47 47 LEU HG H 1.853 0.00 1 389 47 47 LEU HD1 H 0.812 0.00 1 390 47 47 LEU HD2 H 0.788 0.00 1 391 47 47 LEU CA C 57.824 0.00 1 392 47 47 LEU CB C 40.268 0.00 1 393 47 47 LEU CG C 26.933 0.00 1 394 47 47 LEU CD1 C 23.704 0.00 1 395 47 47 LEU CD2 C 26.011 0.00 1 396 47 47 LEU N N 115.663 0.00 1 397 48 48 LYS H H 7.542 0.00 1 398 48 48 LYS HA H 4.150 0.00 1 399 48 48 LYS HB2 H 1.905 0.00 1 400 48 48 LYS HB3 H 2.446 0.00 1 401 48 48 LYS HG3 H 1.457 0.00 1 402 48 48 LYS HD3 H 1.633 0.00 1 403 48 48 LYS HE3 H 2.643 0.00 1 404 48 48 LYS CA C 58.657 0.01 1 405 48 48 LYS CB C 31.645 0.00 1 406 48 48 LYS CG C 24.507 0.00 1 407 48 48 LYS CD C 28.637 0.00 1 408 48 48 LYS CE C 41.169 0.00 1 409 48 48 LYS N N 119.310 0.00 1 410 49 49 ASP H H 9.031 0.00 1 411 49 49 ASP HA H 4.345 0.00 1 412 49 49 ASP HB2 H 2.766 0.00 1 413 49 49 ASP HB3 H 2.610 0.00 1 414 49 49 ASP CA C 57.077 0.00 1 415 49 49 ASP CB C 39.731 0.00 1 416 49 49 ASP N N 123.151 0.00 1 417 50 50 ALA H H 8.464 0.00 1 418 50 50 ALA HA H 4.017 0.00 1 419 50 50 ALA HB H 1.330 0.00 1 420 50 50 ALA CA C 53.917 0.00 1 421 50 50 ALA CB C 18.911 0.00 1 422 50 50 ALA N N 120.394 0.00 1 423 51 51 GLU H H 7.555 0.00 1 424 51 51 GLU HA H 4.038 0.00 1 425 51 51 GLU HB2 H 2.117 0.00 1 426 51 51 GLU HB3 H 1.748 0.00 1 427 51 51 GLU HG2 H 2.306 0.00 1 428 51 51 GLU HG3 H 2.651 0.00 1 429 51 51 GLU CA C 58.426 0.00 1 430 51 51 GLU CB C 29.750 0.00 1 431 51 51 GLU CG C 36.272 0.00 1 432 51 51 GLU N N 115.300 0.00 1 433 52 52 SER H H 7.474 0.00 1 434 52 52 SER HA H 4.669 0.00 1 435 52 52 SER HB2 H 3.778 0.00 1 436 52 52 SER HB3 H 3.928 0.00 1 437 52 52 SER CA C 57.883 0.00 1 438 52 52 SER CB C 64.625 0.00 1 439 52 52 SER N N 108.599 0.00 1 440 53 53 ASP H H 7.744 0.00 1 441 53 53 ASP HA H 4.795 0.00 1 442 53 53 ASP HB2 H 2.526 0.00 1 443 53 53 ASP HB3 H 2.715 0.00 1 444 53 53 ASP CA C 53.331 0.01 1 445 53 53 ASP CB C 42.715 0.00 1 446 53 53 ASP N N 122.819 0.00 1 447 54 54 GLU H H 9.073 0.00 1 448 54 54 GLU HA H 3.998 0.00 1 449 54 54 GLU HB2 H 2.039 0.00 1 450 54 54 GLU HB3 H 1.638 0.00 1 451 54 54 GLU HG3 H 2.282 0.00 1 452 54 54 GLU CA C 58.755 0.01 1 453 54 54 GLU CB C 29.870 0.00 1 454 54 54 GLU CG C 36.053 0.00 1 455 54 54 GLU N N 126.840 0.00 1 456 55 55 VAL H H 8.022 0.00 1 457 55 55 VAL HA H 3.585 0.00 1 458 55 55 VAL HB H 2.229 0.00 1 459 55 55 VAL HG1 H 1.000 0.00 1 460 55 55 VAL HG2 H 0.875 0.00 1 461 55 55 VAL CA C 66.092 0.01 1 462 55 55 VAL CB C 31.156 0.00 1 463 55 55 VAL CG1 C 22.630 0.00 1 464 55 55 VAL CG2 C 21.229 0.00 1 465 55 55 VAL N N 119.636 0.00 1 466 56 56 LEU H H 7.926 0.00 1 467 56 56 LEU HA H 4.050 0.00 1 468 56 56 LEU HB2 H 1.388 0.00 1 469 56 56 LEU HB3 H 2.713 0.00 1 470 56 56 LEU CA C 57.057 0.00 1 471 56 56 LEU CB C 41.941 0.00 1 472 56 56 LEU N N 120.493 0.00 1 473 57 57 GLY H H 8.645 0.00 1 474 57 57 GLY HA2 H 3.953 0.00 1 475 57 57 GLY HA3 H 4.138 0.00 1 476 57 57 GLY CA C 47.562 0.01 1 477 57 57 GLY N N 102.858 0.00 1 478 58 58 LYS H H 7.140 0.00 1 479 58 58 LYS HA H 4.244 0.00 1 480 58 58 LYS HB2 H 2.017 0.00 1 481 58 58 LYS HB3 H 1.808 0.00 1 482 58 58 LYS HG2 H 1.648 0.00 1 483 58 58 LYS HG3 H 1.453 0.00 1 484 58 58 LYS HD3 H 1.911 0.00 1 485 58 58 LYS CA C 56.154 0.00 1 486 58 58 LYS CB C 33.019 0.00 1 487 58 58 LYS CG C 25.956 0.00 1 488 58 58 LYS CD C 30.401 0.00 1 489 58 58 LYS N N 115.068 0.00 1 490 59 59 MET H H 7.783 0.00 1 491 59 59 MET HA H 4.117 0.00 1 492 59 59 MET HB2 H 2.097 0.00 1 493 59 59 MET HB3 H 1.837 0.00 1 494 59 59 MET HG2 H 2.814 0.00 1 495 59 59 MET HG3 H 2.624 0.00 1 496 59 59 MET HE H 1.345 0.00 1 497 59 59 MET CA C 56.607 0.00 1 498 59 59 MET CB C 33.041 0.00 1 499 59 59 MET CG C 31.988 0.00 1 500 59 59 MET CE C 19.353 0.00 1 501 59 59 MET N N 122.113 0.00 1 502 60 60 LYS H H 8.857 0.00 1 503 60 60 LYS HA H 4.353 0.01 1 504 60 60 LYS HB2 H 2.291 0.00 1 505 60 60 LYS HB3 H 1.619 0.00 1 506 60 60 LYS HG2 H 1.688 0.00 1 507 60 60 LYS HG3 H 1.237 0.00 1 508 60 60 LYS HE2 H 2.523 0.00 1 509 60 60 LYS HE3 H 2.938 0.00 1 510 60 60 LYS CA C 57.471 0.01 1 511 60 60 LYS CB C 32.035 0.00 1 512 60 60 LYS CG C 26.679 0.00 1 513 60 60 LYS CE C 42.058 0.00 1 514 60 60 LYS N N 123.840 0.00 1 515 61 61 VAL H H 8.566 0.00 1 516 61 61 VAL HA H 3.347 0.00 1 517 61 61 VAL HB H 1.938 0.00 1 518 61 61 VAL HG1 H 0.760 0.00 1 519 61 61 VAL HG2 H 0.882 0.00 1 520 61 61 VAL CA C 66.283 0.01 1 521 61 61 VAL CB C 31.045 0.00 1 522 61 61 VAL CG1 C 23.418 0.00 1 523 61 61 VAL CG2 C 21.382 0.00 1 524 61 61 VAL N N 123.009 0.00 1 525 62 62 SER H H 9.179 0.00 1 526 62 62 SER HA H 4.049 0.00 1 527 62 62 SER HB2 H 3.844 0.00 1 528 62 62 SER HB3 H 3.733 0.00 1 529 62 62 SER CA C 61.603 0.00 1 530 62 62 SER CB C 61.505 0.00 1 531 62 62 SER N N 113.511 0.00 1 532 63 63 ALA H H 6.527 0.00 1 533 63 63 ALA HA H 4.114 0.00 1 534 63 63 ALA HB H 1.477 0.00 1 535 63 63 ALA CA C 54.095 0.00 1 536 63 63 ALA CB C 18.692 0.00 1 537 63 63 ALA N N 123.531 0.00 1 538 64 64 LEU H H 7.521 0.00 1 539 64 64 LEU HA H 3.910 0.00 1 540 64 64 LEU HB2 H 1.490 0.00 1 541 64 64 LEU HB3 H 2.006 0.00 1 542 64 64 LEU HG H 1.389 0.00 1 543 64 64 LEU HD1 H 1.251 0.00 1 544 64 64 LEU HD2 H 0.794 0.00 1 545 64 64 LEU CA C 57.620 0.02 1 546 64 64 LEU CB C 41.212 0.00 1 547 64 64 LEU CG C 27.524 0.00 1 548 64 64 LEU CD1 C 23.587 0.00 1 549 64 64 LEU CD2 C 26.236 0.00 1 550 64 64 LEU N N 119.030 0.00 1 551 65 65 LEU H H 8.111 0.00 1 552 65 65 LEU HA H 3.775 0.00 1 553 65 65 LEU HB2 H 1.127 0.00 1 554 65 65 LEU HB3 H 1.828 0.00 1 555 65 65 LEU HG H 1.009 0.00 1 556 65 65 LEU HD1 H 0.393 0.00 1 557 65 65 LEU HD2 H 0.680 0.00 1 558 65 65 LEU CA C 57.548 0.01 1 559 65 65 LEU CB C 41.913 0.00 1 560 65 65 LEU CG C 23.428 0.00 1 561 65 65 LEU CD1 C 26.145 0.00 1 562 65 65 LEU CD2 C 22.628 0.00 1 563 65 65 LEU N N 114.328 0.00 1 564 66 66 GLU H H 7.790 0.00 1 565 66 66 GLU HA H 3.632 0.00 1 566 66 66 GLU HB2 H 1.968 0.00 1 567 66 66 GLU HB3 H 2.363 0.00 1 568 66 66 GLU CA C 58.290 0.00 1 569 66 66 GLU CB C 29.413 0.00 1 570 66 66 GLU N N 113.646 0.00 1 571 67 67 ALA H H 7.295 0.00 1 572 67 67 ALA HA H 4.195 0.00 1 573 67 67 ALA HB H 1.459 0.00 1 574 67 67 ALA CA C 52.056 0.00 1 575 67 67 ALA CB C 19.182 0.00 1 576 67 67 ALA N N 119.493 0.00 1 577 68 68 LEU H H 7.217 0.00 1 578 68 68 LEU HA H 4.287 0.00 1 579 68 68 LEU HB2 H 1.766 0.00 1 580 68 68 LEU HB3 H 1.284 0.00 1 581 68 68 LEU HG H 2.329 0.00 1 582 68 68 LEU HD1 H 0.719 0.00 1 583 68 68 LEU HD2 H 0.386 0.00 1 584 68 68 LEU CA C 53.064 0.00 1 585 68 68 LEU CB C 40.128 0.00 1 586 68 68 LEU CG C 31.152 0.00 1 587 68 68 LEU CD1 C 23.329 0.00 1 588 68 68 LEU CD2 C 26.085 0.00 1 589 68 68 LEU N N 118.635 0.00 1 590 69 69 PRO HA H 4.279 0.00 1 591 69 69 PRO HB2 H 2.370 0.00 1 592 69 69 PRO HB3 H 1.955 0.00 1 593 69 69 PRO HG3 H 2.127 0.00 1 594 69 69 PRO HD2 H 3.650 0.00 1 595 69 69 PRO HD3 H 3.942 0.00 1 596 69 69 PRO CA C 64.222 0.00 1 597 69 69 PRO CB C 31.756 0.00 1 598 69 69 PRO CG C 27.697 0.00 1 599 69 69 PRO CD C 50.485 0.00 1 600 70 70 LYS H H 8.711 0.00 1 601 70 70 LYS HA H 4.021 0.00 1 602 70 70 LYS HB2 H 2.060 0.00 1 603 70 70 LYS HB3 H 1.407 0.00 1 604 70 70 LYS CA C 57.188 0.01 1 605 70 70 LYS CB C 30.262 0.00 1 606 70 70 LYS N N 113.861 0.00 1 607 71 71 VAL H H 7.558 0.00 1 608 71 71 VAL HA H 4.098 0.00 1 609 71 71 VAL HB H 2.330 0.00 1 610 71 71 VAL HG1 H 0.844 0.00 1 611 71 71 VAL HG2 H 0.711 0.00 1 612 71 71 VAL CA C 63.704 0.01 1 613 71 71 VAL CB C 31.066 0.00 1 614 71 71 VAL CG1 C 22.444 0.00 1 615 71 71 VAL CG2 C 22.413 0.00 1 616 71 71 VAL N N 120.988 0.00 1 617 72 72 GLY H H 7.500 0.00 1 618 72 72 GLY HA2 H 4.265 0.00 1 619 72 72 GLY HA3 H 4.300 0.00 1 620 72 72 GLY CA C 44.302 0.01 1 621 72 72 GLY N N 108.777 0.00 1 622 73 73 LYS H H 8.586 0.00 1 623 73 73 LYS HA H 3.820 0.00 1 624 73 73 LYS HB2 H 1.820 0.00 1 625 73 73 LYS HB3 H 2.362 0.00 1 626 73 73 LYS HG2 H 1.662 0.00 1 627 73 73 LYS HG3 H 1.465 0.00 1 628 73 73 LYS HD3 H 1.355 0.00 1 629 73 73 LYS HE2 H 2.695 0.00 1 630 73 73 LYS HE3 H 2.943 0.00 1 631 73 73 LYS CA C 60.648 0.01 1 632 73 73 LYS CB C 32.912 0.00 1 633 73 73 LYS CG C 24.702 0.00 1 634 73 73 LYS CD C 24.714 0.00 1 635 73 73 LYS CE C 41.930 0.00 1 636 73 73 LYS N N 118.061 0.00 1 637 74 74 VAL H H 8.177 0.00 1 638 74 74 VAL HA H 3.728 0.00 1 639 74 74 VAL HB H 2.008 0.00 1 640 74 74 VAL HG1 H 0.921 0.00 1 641 74 74 VAL HG2 H 1.025 0.00 1 642 74 74 VAL CA C 66.301 0.00 1 643 74 74 VAL CB C 31.502 0.00 1 644 74 74 VAL CG1 C 20.935 0.00 1 645 74 74 VAL CG2 C 22.474 0.00 1 646 74 74 VAL N N 119.037 0.00 1 647 75 75 LYS H H 8.353 0.00 1 648 75 75 LYS HA H 4.183 0.00 1 649 75 75 LYS HB2 H 1.824 0.00 1 650 75 75 LYS HB3 H 1.576 0.00 1 651 75 75 LYS HG3 H 0.845 0.00 1 652 75 75 LYS HD3 H 2.321 0.00 1 653 75 75 LYS HE3 H 3.018 0.00 1 654 75 75 LYS CA C 57.846 0.00 1 655 75 75 LYS CB C 31.591 0.00 1 656 75 75 LYS CG C 25.675 0.00 1 657 75 75 LYS CD C 29.540 0.00 1 658 75 75 LYS CE C 41.832 0.00 1 659 75 75 LYS N N 120.531 0.00 1 660 76 76 ALA H H 8.335 0.00 1 661 76 76 ALA HA H 3.757 0.01 1 662 76 76 ALA HB H 1.354 0.00 1 663 76 76 ALA CA C 55.676 0.00 1 664 76 76 ALA CB C 18.950 0.00 1 665 76 76 ALA N N 119.748 0.00 1 666 77 77 GLN H H 7.555 0.00 1 667 77 77 GLN HA H 4.018 0.00 1 668 77 77 GLN HB2 H 2.218 0.00 1 669 77 77 GLN HB3 H 2.459 0.00 1 670 77 77 GLN CA C 58.486 0.00 1 671 77 77 GLN CB C 27.854 0.00 1 672 77 77 GLN N N 115.054 0.00 1 673 78 78 GLU H H 7.914 0.00 1 674 78 78 GLU HA H 4.026 0.01 1 675 78 78 GLU HB2 H 2.318 0.00 1 676 78 78 GLU HB3 H 2.125 0.00 1 677 78 78 GLU HG3 H 2.490 0.00 1 678 78 78 GLU CA C 59.496 0.01 1 679 78 78 GLU CB C 29.389 0.00 1 680 78 78 GLU CG C 36.300 0.00 1 681 78 78 GLU N N 120.603 0.00 1 682 79 79 ILE H H 8.427 0.00 1 683 79 79 ILE HA H 3.828 0.00 1 684 79 79 ILE HB H 1.937 0.00 1 685 79 79 ILE HG12 H 1.134 0.00 1 686 79 79 ILE HG13 H 1.832 0.00 1 687 79 79 ILE HG2 H 0.822 0.00 1 688 79 79 ILE HD1 H 0.838 0.00 1 689 79 79 ILE CA C 64.291 0.00 1 690 79 79 ILE CB C 37.611 0.00 1 691 79 79 ILE CG1 C 29.083 0.00 1 692 79 79 ILE CG2 C 18.203 0.00 1 693 79 79 ILE CD1 C 12.634 0.00 1 694 79 79 ILE N N 120.724 0.00 1 695 80 80 MET H H 8.237 0.00 1 696 80 80 MET HA H 3.777 0.00 1 697 80 80 MET HB2 H 2.446 0.00 1 698 80 80 MET HB3 H 2.111 0.00 1 699 80 80 MET HG2 H 2.117 0.00 1 700 80 80 MET HG3 H 2.738 0.00 1 701 80 80 MET HE H 1.974 0.00 1 702 80 80 MET CA C 59.992 0.01 1 703 80 80 MET CB C 31.415 0.00 1 704 80 80 MET CG C 32.985 0.00 1 705 80 80 MET CE C 17.470 0.00 1 706 80 80 MET N N 118.057 0.00 1 707 81 81 THR H H 8.145 0.00 1 708 81 81 THR HA H 4.005 0.00 1 709 81 81 THR HB H 4.266 0.00 1 710 81 81 THR HG2 H 1.235 0.00 1 711 81 81 THR CA C 66.327 0.00 1 712 81 81 THR CB C 68.578 0.00 1 713 81 81 THR CG2 C 21.594 0.00 1 714 81 81 THR N N 114.738 0.00 1 715 82 82 GLU H H 8.270 0.00 1 716 82 82 GLU HA H 3.956 0.00 1 717 82 82 GLU HB2 H 2.192 0.00 1 718 82 82 GLU HB3 H 1.991 0.00 1 719 82 82 GLU HG2 H 2.108 0.00 1 720 82 82 GLU HG3 H 2.345 0.00 1 721 82 82 GLU CA C 59.442 0.03 1 722 82 82 GLU CB C 29.701 0.00 1 723 82 82 GLU CG C 35.633 0.00 1 724 82 82 GLU N N 123.954 0.00 1 725 83 83 LEU H H 8.105 0.00 1 726 83 83 LEU HA H 4.301 0.00 1 727 83 83 LEU HB2 H 1.643 0.00 1 728 83 83 LEU HB3 H 1.380 0.00 1 729 83 83 LEU HG H 1.861 0.00 1 730 83 83 LEU HD1 H 0.775 0.00 1 731 83 83 LEU HD2 H 0.775 0.00 1 732 83 83 LEU CA C 54.447 0.00 1 733 83 83 LEU CB C 41.857 0.00 1 734 83 83 LEU CG C 27.085 0.00 1 735 83 83 LEU CD1 C 25.843 0.00 1 736 83 83 LEU CD2 C 22.974 0.00 1 737 83 83 LEU N N 114.769 0.00 1 738 84 84 GLU H H 7.741 0.00 1 739 84 84 GLU HA H 3.869 0.00 1 740 84 84 GLU HB2 H 2.118 0.00 1 741 84 84 GLU HB3 H 2.231 0.00 1 742 84 84 GLU HG2 H 2.120 0.00 1 743 84 84 GLU HG3 H 2.193 0.00 1 744 84 84 GLU CA C 56.956 0.00 1 745 84 84 GLU CB C 26.721 0.00 1 746 84 84 GLU CG C 36.846 0.00 1 747 84 84 GLU N N 116.743 0.00 1 748 85 85 ILE H H 8.537 0.00 1 749 85 85 ILE HA H 4.101 0.00 1 750 85 85 ILE HB H 1.595 0.00 1 751 85 85 ILE HG12 H 1.655 0.00 1 752 85 85 ILE HG13 H 0.770 0.00 1 753 85 85 ILE HG2 H 0.875 0.00 1 754 85 85 ILE HD1 H 1.975 0.00 1 755 85 85 ILE CA C 60.285 0.01 1 756 85 85 ILE CB C 38.951 0.00 1 757 85 85 ILE CG1 C 27.474 0.00 1 758 85 85 ILE CG2 C 18.028 0.00 1 759 85 85 ILE CD1 C 17.470 0.00 1 760 85 85 ILE N N 119.823 0.00 1 761 86 86 ALA H H 8.536 0.00 1 762 86 86 ALA HA H 4.451 0.00 1 763 86 86 ALA HB H 1.437 0.00 1 764 86 86 ALA CA C 50.844 0.00 1 765 86 86 ALA CB C 17.727 0.00 1 766 86 86 ALA N N 131.526 0.00 1 767 87 87 PRO HA H 4.284 0.00 1 768 87 87 PRO HB2 H 2.421 0.00 1 769 87 87 PRO HB3 H 1.988 0.00 1 770 87 87 PRO CA C 65.024 0.00 1 771 87 87 PRO CB C 32.058 0.00 1 772 88 88 THR H H 7.164 0.00 1 773 88 88 THR HA H 4.174 0.00 1 774 88 88 THR HB H 4.520 0.00 1 775 88 88 THR HG2 H 1.201 0.00 1 776 88 88 THR CA C 60.528 0.01 1 777 88 88 THR CB C 69.037 0.00 1 778 88 88 THR CG2 C 21.893 0.00 1 779 88 88 THR N N 103.823 0.00 1 780 89 89 ARG H H 7.784 0.00 1 781 89 89 ARG HA H 4.131 0.00 1 782 89 89 ARG HB2 H 1.750 0.00 1 783 89 89 ARG HB3 H 1.965 0.00 1 784 89 89 ARG HG3 H 0.871 0.00 1 785 89 89 ARG HD2 H 3.496 0.00 1 786 89 89 ARG HD3 H 3.193 0.00 1 787 89 89 ARG HE H 8.534 0.00 1 788 89 89 ARG CA C 56.380 0.05 1 789 89 89 ARG CB C 30.289 0.00 1 790 89 89 ARG CG C 25.479 0.00 1 791 89 89 ARG CD C 42.202 0.00 1 792 89 89 ARG N N 122.661 0.00 1 793 89 89 ARG NE N 85.837 0.00 1 794 90 90 ARG H H 9.043 0.00 1 795 90 90 ARG HA H 5.070 0.00 1 796 90 90 ARG HB2 H 1.727 0.00 1 797 90 90 ARG HB3 H 2.036 0.00 1 798 90 90 ARG HG2 H 0.760 0.00 1 799 90 90 ARG HG3 H 1.556 0.00 1 800 90 90 ARG HD2 H 3.266 0.00 1 801 90 90 ARG HD3 H 3.800 0.00 1 802 90 90 ARG HE H 8.123 0.00 1 803 90 90 ARG HH22 H 8.227 0.00 1 804 90 90 ARG CA C 54.395 0.01 1 805 90 90 ARG CB C 31.324 0.00 1 806 90 90 ARG CG C 28.222 0.00 1 807 90 90 ARG CD C 43.974 0.00 1 808 90 90 ARG N N 127.025 0.00 1 809 90 90 ARG NE N 82.558 0.00 1 810 90 90 ARG NH2 N 75.109 0.00 1 811 91 91 LEU H H 8.530 0.00 1 812 91 91 LEU HA H 4.329 0.00 1 813 91 91 LEU HB2 H 1.534 0.00 1 814 91 91 LEU HB3 H 1.472 0.00 1 815 91 91 LEU HG H 2.244 0.00 1 816 91 91 LEU HD2 H 1.805 0.00 1 817 91 91 LEU CA C 55.170 0.00 1 818 91 91 LEU CB C 42.146 0.00 1 819 91 91 LEU CG C 31.398 0.00 1 820 91 91 LEU CD2 C 27.803 0.00 1 821 91 91 LEU N N 118.814 0.00 1 822 92 92 ARG H H 7.885 0.00 1 823 92 92 ARG HA H 4.151 0.01 1 824 92 92 ARG HB2 H 1.434 0.00 1 825 92 92 ARG HB3 H 1.661 0.00 1 826 92 92 ARG HG3 H 1.262 0.00 1 827 92 92 ARG HD2 H 3.197 0.00 1 828 92 92 ARG HD3 H 2.960 0.00 1 829 92 92 ARG CA C 57.201 0.01 1 830 92 92 ARG CB C 29.138 0.00 1 831 92 92 ARG CG C 29.329 0.00 1 832 92 92 ARG CD C 41.841 0.00 1 833 92 92 ARG N N 125.618 0.00 1 834 93 93 GLY H H 8.195 0.00 1 835 93 93 GLY HA2 H 4.193 0.00 1 836 93 93 GLY HA3 H 4.651 0.00 1 837 93 93 GLY CA C 44.703 0.00 1 838 93 93 GLY N N 108.005 0.00 1 839 94 94 LEU H H 7.242 0.00 1 840 94 94 LEU HA H 4.179 0.00 1 841 94 94 LEU HB2 H 1.762 0.00 1 842 94 94 LEU HB3 H 1.540 0.00 1 843 94 94 LEU HG H 2.352 0.00 1 844 94 94 LEU HD2 H 0.785 0.00 1 845 94 94 LEU CA C 55.636 0.01 1 846 94 94 LEU CB C 43.046 0.00 1 847 94 94 LEU CG C 28.684 0.00 1 848 94 94 LEU CD2 C 23.132 0.00 1 849 94 94 LEU N N 121.243 0.00 1 850 95 95 GLY H H 8.629 0.00 1 851 95 95 GLY HA3 H 3.860 0.00 1 852 95 95 GLY CA C 44.807 0.00 1 853 95 95 GLY N N 111.556 0.00 1 854 97 97 ARG H H 8.081 0.00 1 855 97 97 ARG HA H 3.992 0.00 1 856 97 97 ARG HB2 H 1.789 0.00 1 857 97 97 ARG HB3 H 1.909 0.00 1 858 97 97 ARG HG3 H 2.667 0.00 1 859 97 97 ARG HD3 H 3.174 0.00 1 860 97 97 ARG CA C 59.433 0.00 1 861 97 97 ARG CB C 29.443 0.00 1 862 97 97 ARG CG C 36.283 0.00 1 863 97 97 ARG CD C 42.046 0.00 1 864 97 97 ARG N N 121.429 0.00 1 865 98 98 GLN H H 7.914 0.00 1 866 98 98 GLN HA H 4.041 0.00 1 867 98 98 GLN HB2 H 1.697 0.00 1 868 98 98 GLN HB3 H 2.351 0.00 1 869 98 98 GLN HG3 H 2.542 0.00 1 870 98 98 GLN HE21 H 7.455 0.00 1 871 98 98 GLN HE22 H 8.622 0.00 1 872 98 98 GLN CA C 59.624 0.03 1 873 98 98 GLN CB C 28.364 0.00 1 874 98 98 GLN CG C 35.191 0.00 1 875 98 98 GLN N N 118.794 0.00 1 876 98 98 GLN NE2 N 111.380 0.00 1 877 99 99 ARG H H 8.559 0.00 1 878 99 99 ARG HA H 3.719 0.00 1 879 99 99 ARG HB2 H 1.881 0.00 1 880 99 99 ARG HB3 H 1.640 0.00 1 881 99 99 ARG HG3 H 1.461 0.00 1 882 99 99 ARG HD3 H 3.275 0.00 1 883 99 99 ARG HE H 7.866 0.00 1 884 99 99 ARG CA C 60.624 0.02 1 885 99 99 ARG CB C 30.482 0.00 1 886 99 99 ARG CG C 28.749 0.00 1 887 99 99 ARG CD C 44.191 0.00 1 888 99 99 ARG N N 118.640 0.00 1 889 99 99 ARG NE N 85.599 0.00 1 890 100 100 LYS H H 8.069 0.00 1 891 100 100 LYS HA H 3.889 0.00 1 892 100 100 LYS HB2 H 1.857 0.00 1 893 100 100 LYS HG2 H 1.540 0.00 1 894 100 100 LYS HG3 H 1.356 0.00 1 895 100 100 LYS CA C 59.616 0.01 1 896 100 100 LYS CB C 32.343 0.00 1 897 100 100 LYS CG C 25.475 0.00 1 898 100 100 LYS N N 116.621 0.00 1 899 101 101 ALA H H 7.887 0.00 1 900 101 101 ALA HA H 4.180 0.00 1 901 101 101 ALA HB H 1.515 0.00 1 902 101 101 ALA CA C 54.722 0.01 1 903 101 101 ALA CB C 18.902 0.00 1 904 101 101 ALA N N 120.402 0.00 1 905 102 102 LEU H H 8.182 0.00 1 906 102 102 LEU HA H 3.958 0.00 1 907 102 102 LEU HB2 H 1.957 0.00 1 908 102 102 LEU HB3 H 1.460 0.00 1 909 102 102 LEU HG H 1.814 0.00 1 910 102 102 LEU HD2 H 0.772 0.00 1 911 102 102 LEU CA C 58.019 0.01 1 912 102 102 LEU CB C 42.010 0.00 1 913 102 102 LEU CG C 26.671 0.00 1 914 102 102 LEU CD2 C 24.496 0.00 1 915 102 102 LEU N N 118.747 0.00 1 916 103 103 LEU H H 8.142 0.00 1 917 103 103 LEU HA H 3.911 0.01 1 918 103 103 LEU HB2 H 1.907 0.00 1 919 103 103 LEU HB3 H 1.416 0.00 1 920 103 103 LEU HG H 1.742 0.00 1 921 103 103 LEU HD1 H 1.016 0.00 1 922 103 103 LEU HD2 H 0.838 0.00 1 923 103 103 LEU CA C 57.740 0.01 1 924 103 103 LEU CB C 41.044 0.00 1 925 103 103 LEU CG C 26.845 0.00 1 926 103 103 LEU CD1 C 23.786 0.00 1 927 103 103 LEU CD2 C 23.748 0.00 1 928 103 103 LEU N N 118.062 0.00 1 929 104 104 GLU H H 8.215 0.00 1 930 104 104 GLU HA H 3.994 0.00 1 931 104 104 GLU HB2 H 2.006 0.00 1 932 104 104 GLU HB3 H 2.090 0.00 1 933 104 104 GLU HG2 H 2.182 0.00 1 934 104 104 GLU HG3 H 2.393 0.00 1 935 104 104 GLU CA C 58.848 0.00 1 936 104 104 GLU CB C 29.370 0.00 1 937 104 104 GLU CG C 36.483 0.00 1 938 104 104 GLU N N 119.236 0.00 1 939 105 105 LYS H H 7.672 0.00 1 940 105 105 LYS HA H 3.936 0.00 1 941 105 105 LYS HB2 H 1.568 0.00 1 942 105 105 LYS HB3 H 1.170 0.00 1 943 105 105 LYS HG2 H 0.788 0.00 1 944 105 105 LYS HG3 H 1.037 0.00 1 945 105 105 LYS HD2 H 1.686 0.00 1 946 105 105 LYS HD3 H 2.065 0.00 1 947 105 105 LYS HE2 H 2.891 0.00 1 948 105 105 LYS HE3 H 2.760 0.00 1 949 105 105 LYS CA C 57.843 0.00 1 950 105 105 LYS CB C 32.396 0.00 1 951 105 105 LYS CG C 24.472 0.00 1 952 105 105 LYS CD C 29.547 0.00 1 953 105 105 LYS CE C 41.440 0.00 1 954 105 105 LYS N N 117.717 0.00 1 955 106 106 PHE H H 7.836 0.00 1 956 106 106 PHE HA H 4.833 0.00 1 957 106 106 PHE HB2 H 2.656 0.00 1 958 106 106 PHE HB3 H 3.466 0.00 1 959 106 106 PHE CA C 57.756 0.01 1 960 106 106 PHE CB C 39.916 0.00 1 961 106 106 PHE N N 113.976 0.00 1 962 107 107 GLY H H 7.939 0.00 1 963 107 107 GLY HA2 H 3.993 0.00 1 964 107 107 GLY HA3 H 4.151 0.00 1 965 107 107 GLY CA C 46.095 0.01 1 966 107 107 GLY N N 108.811 0.00 1 967 108 108 SER H H 8.232 0.00 1 968 108 108 SER HA H 4.562 0.00 1 969 108 108 SER HB2 H 3.862 0.00 1 970 108 108 SER HB3 H 4.291 0.00 1 971 108 108 SER CA C 57.785 0.00 1 972 108 108 SER CB C 64.108 0.00 1 973 108 108 SER N N 114.988 0.01 1 974 109 109 ALA H H 8.003 0.00 1 975 109 109 ALA HA H 4.142 0.00 1 976 109 109 ALA HB H 1.363 0.00 1 977 109 109 ALA CA C 53.847 0.00 1 978 109 109 ALA CB C 20.056 0.00 1 979 109 109 ALA N N 130.885 0.00 1 stop_ save_