data_30325 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of KanY protein (ms6282) using two 4D-spectra ; _BMRB_accession_number 30325 _BMRB_flat_file_name bmr30325.str _Entry_type original _Submission_date 2017-08-03 _Accession_date 2017-08-03 _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 Evangelidis T. . . 2 Nerli S. . . 3 Sgourakis N. G. . 4 Tripsianes K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 765 "13C chemical shifts" 445 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-29 original BMRB . stop_ _Original_release_date 2017-08-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Automated NMR resonance assignments and structure determination using a minimal set of 4D spectra ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29374165 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evangelidis T. . . 2 Nerli S. . . 3 Novacek J. . . 4 Brereton A. E. . 5 Karplus P. A. . 6 Dotas R. R. . 7 Venditti V. . . 8 Sgourakis N. G. . 9 Tripsianes K. . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 384 _Page_last 384 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Uncharacterized protein' _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 'Uncharacterized protein' _Molecular_mass 15285.261 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; MGQVSAVSTVLINAEPAAVL AAISDYQTVRPKILSSHYSG YQVLEGGQGAGTVATWKLQA TKSRVRDVKATVDVAGHTVI EKDANSSLVSNWTVAPAGTG SSVNLKTTWTGAGGVKGFFE KTFAPLGLRRIQDEVLENLK KHVEG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 GLN 4 VAL 5 SER 6 ALA 7 VAL 8 SER 9 THR 10 VAL 11 LEU 12 ILE 13 ASN 14 ALA 15 GLU 16 PRO 17 ALA 18 ALA 19 VAL 20 LEU 21 ALA 22 ALA 23 ILE 24 SER 25 ASP 26 TYR 27 GLN 28 THR 29 VAL 30 ARG 31 PRO 32 LYS 33 ILE 34 LEU 35 SER 36 SER 37 HIS 38 TYR 39 SER 40 GLY 41 TYR 42 GLN 43 VAL 44 LEU 45 GLU 46 GLY 47 GLY 48 GLN 49 GLY 50 ALA 51 GLY 52 THR 53 VAL 54 ALA 55 THR 56 TRP 57 LYS 58 LEU 59 GLN 60 ALA 61 THR 62 LYS 63 SER 64 ARG 65 VAL 66 ARG 67 ASP 68 VAL 69 LYS 70 ALA 71 THR 72 VAL 73 ASP 74 VAL 75 ALA 76 GLY 77 HIS 78 THR 79 VAL 80 ILE 81 GLU 82 LYS 83 ASP 84 ALA 85 ASN 86 SER 87 SER 88 LEU 89 VAL 90 SER 91 ASN 92 TRP 93 THR 94 VAL 95 ALA 96 PRO 97 ALA 98 GLY 99 THR 100 GLY 101 SER 102 SER 103 VAL 104 ASN 105 LEU 106 LYS 107 THR 108 THR 109 TRP 110 THR 111 GLY 112 ALA 113 GLY 114 GLY 115 VAL 116 LYS 117 GLY 118 PHE 119 PHE 120 GLU 121 LYS 122 THR 123 PHE 124 ALA 125 PRO 126 LEU 127 GLY 128 LEU 129 ARG 130 ARG 131 ILE 132 GLN 133 ASP 134 GLU 135 VAL 136 LEU 137 GLU 138 ASN 139 LEU 140 LYS 141 LYS 142 HIS 143 VAL 144 GLU 145 GLY 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 _Strain _Gene_mnemonic $entity_1 'Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)' 246196 Bacteria . Mycobacterium smegmatis 'ATCC 700084 / mc(2)155' MSMEI_6117 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 '1.2 mM [U-13C; U-15N] KanY protein ms6282, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 4D-CHAINS _Version . loop_ _Vendor _Address _Electronic_address 'Evangelidis and Tripsianes' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'data analysis' refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_HC(CC_TOCSY(CO))NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CC TOCSY(CO))NH' _Sample_label $sample_1 save_ save_4D_13C,15N_edited_HMQC-NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,15N edited HMQC-NOESY-HSQC' _Sample_label $sample_1 save_ save_4D_13C,13C_edited_HMQC-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,13C edited HMQC-NOESY-HSQC' _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' 150 . mM pH 6.5 . 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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 '4D HC(CC TOCSY(CO))NH' '4D 13C,15N edited HMQC-NOESY-HSQC' '4D 13C,13C edited HMQC-NOESY-HSQC' 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 1 1 MET HA H 4.38 0.02 1 2 1 1 MET HB2 H 1.976 0.02 1 3 1 1 MET HB3 H 1.976 0.02 1 4 1 1 MET HG2 H 2.539 0.02 1 5 1 1 MET HG3 H 2.48 0.02 1 6 1 1 MET HE H 2.009 0.02 1 7 1 1 MET CA C 55.67 0.2 1 8 1 1 MET CB C 32.797 0.2 1 9 1 1 MET CG C 32.036 0.012 1 10 1 1 MET CE C 16.965 0.2 1 11 2 2 GLY H H 8.401 0.001 1 12 2 2 GLY HA2 H 3.856 0.003 1 13 2 2 GLY HA3 H 3.856 0.003 1 14 2 2 GLY CA C 45.426 0.005 1 15 2 2 GLY N N 110.309 0.003 1 16 3 3 GLN H H 7.998 0.001 1 17 3 3 GLN HA H 4.521 0.02 1 18 3 3 GLN HB2 H 1.837 0.001 1 19 3 3 GLN HB3 H 1.837 0.001 1 20 3 3 GLN HG2 H 2.188 0.02 1 21 3 3 GLN HG3 H 2.069 0.004 1 22 3 3 GLN HE21 H 7.398 0.001 1 23 3 3 GLN HE22 H 6.785 0.02 1 24 3 3 GLN CA C 55.805 0.03 1 25 3 3 GLN CB C 30.714 0.016 1 26 3 3 GLN CG C 34.462 0.002 1 27 3 3 GLN N N 119.983 0.004 1 28 3 3 GLN NE2 N 112.121 0.012 1 29 4 4 VAL H H 8.466 0.001 1 30 4 4 VAL HA H 3.959 0.02 1 31 4 4 VAL HB H 0.883 0.006 1 32 4 4 VAL HG1 H 0.538 0.02 1 33 4 4 VAL HG2 H 0.31 0.001 1 34 4 4 VAL CA C 60.859 0.003 1 35 4 4 VAL CB C 33.188 0.031 1 36 4 4 VAL CG1 C 22.274 0.2 1 37 4 4 VAL CG2 C 19.88 0.008 1 38 4 4 VAL N N 124.245 0.007 1 39 5 5 SER H H 7.592 0.002 1 40 5 5 SER HA H 5.295 0.004 1 41 5 5 SER HB2 H 3.491 0.002 1 42 5 5 SER HB3 H 3.369 0.003 1 43 5 5 SER CA C 56.469 0.015 1 44 5 5 SER CB C 67.136 0.008 1 45 5 5 SER N N 113.814 0.008 1 46 6 6 ALA H H 8.897 0.001 1 47 6 6 ALA HA H 4.675 0.004 1 48 6 6 ALA HB H 1.273 0.02 1 49 6 6 ALA CA C 51.056 0.003 1 50 6 6 ALA CB C 21.741 0.001 1 51 6 6 ALA N N 123.015 0.006 1 52 7 7 VAL H H 8.708 0.001 1 53 7 7 VAL HA H 5.027 0.004 1 54 7 7 VAL HB H 1.841 0.003 1 55 7 7 VAL HG1 H 0.782 0.028 1 56 7 7 VAL CA C 61.414 0.016 1 57 7 7 VAL CB C 34.115 0.014 1 58 7 7 VAL CG1 C 21.197 0.005 1 59 7 7 VAL N N 125.776 0.005 1 60 8 8 SER H H 8.851 0.003 1 61 8 8 SER HA H 4.887 0.001 1 62 8 8 SER HB2 H 4.117 0.001 1 63 8 8 SER HB3 H 3.04 0.001 1 64 8 8 SER CA C 57.928 0.014 1 65 8 8 SER CB C 66.465 0.029 1 66 8 8 SER N N 123.996 0.016 1 67 9 9 THR H H 8.659 0.001 1 68 9 9 THR HA H 5.578 0.001 1 69 9 9 THR HB H 3.822 0.001 1 70 9 9 THR HG2 H 1 0.001 1 71 9 9 THR CA C 60.151 0.012 1 72 9 9 THR CB C 72.246 0.002 1 73 9 9 THR CG2 C 20.953 0.003 1 74 9 9 THR N N 116.867 0.008 1 75 10 10 VAL H H 8.577 0.003 1 76 10 10 VAL HA H 4.476 0.001 1 77 10 10 VAL HB H 1.978 0.001 1 78 10 10 VAL HG1 H 0.979 0.02 1 79 10 10 VAL HG2 H 0.792 0.001 1 80 10 10 VAL CA C 60.83 0.009 1 81 10 10 VAL CB C 35.692 0.011 1 82 10 10 VAL CG1 C 22.142 0.004 1 83 10 10 VAL CG2 C 20.853 0.005 1 84 10 10 VAL N N 122.479 0.008 1 85 11 11 LEU H H 8.068 0.002 1 86 11 11 LEU HA H 5.113 0.002 1 87 11 11 LEU HB2 H 1.57 0.003 1 88 11 11 LEU HB3 H 1.432 0.02 1 89 11 11 LEU HG H 1.501 0.02 1 90 11 11 LEU HD1 H 0.775 0.02 1 91 11 11 LEU HD2 H 0.728 0.02 1 92 11 11 LEU CA C 53.859 0.013 1 93 11 11 LEU CB C 43.013 0.023 1 94 11 11 LEU CG C 27.122 0.2 1 95 11 11 LEU CD1 C 24.85 0.2 1 96 11 11 LEU CD2 C 23.642 0.008 1 97 11 11 LEU N N 126.24 0.005 1 98 12 12 ILE H H 8.988 0.002 1 99 12 12 ILE HA H 4.222 0.02 1 100 12 12 ILE HB H 1.377 0.02 1 101 12 12 ILE HG12 H 1.594 0.02 1 102 12 12 ILE HG13 H 0.621 0.02 1 103 12 12 ILE HG2 H 0.82 0.02 1 104 12 12 ILE HD1 H 0.646 0.02 1 105 12 12 ILE CA C 60.297 0.024 1 106 12 12 ILE CB C 41.876 0.07 1 107 12 12 ILE CG1 C 28.137 0.092 1 108 12 12 ILE CG2 C 18.093 0.004 1 109 12 12 ILE CD1 C 13.589 0.008 1 110 12 12 ILE N N 120.92 0.01 1 111 13 13 ASN H H 10.585 0.002 1 112 13 13 ASN HA H 4.851 0.004 1 113 13 13 ASN HB2 H 2.748 0.001 1 114 13 13 ASN HB3 H 2.505 0.001 1 115 13 13 ASN HD21 H 7.582 0.001 1 116 13 13 ASN HD22 H 6.73 0.02 1 117 13 13 ASN CA C 52.456 0.2 1 118 13 13 ASN CB C 36.305 0.005 1 119 13 13 ASN N N 131.797 0.011 1 120 13 13 ASN ND2 N 112.936 0.007 1 121 14 14 ALA H H 8.17 0.02 1 122 14 14 ALA HA H 4.422 0.001 1 123 14 14 ALA HB H 1.067 0.02 1 124 14 14 ALA CA C 51.353 0.005 1 125 14 14 ALA CB C 22.806 0.003 1 126 14 14 ALA N N 122.797 0.009 1 127 15 15 GLU H H 8.815 0.001 1 128 15 15 GLU HA H 4.316 0.02 1 129 15 15 GLU HB2 H 2.137 0.02 1 130 15 15 GLU HB3 H 1.973 0.02 1 131 15 15 GLU HG2 H 2.327 0.02 1 132 15 15 GLU HG3 H 2.327 0.02 1 133 15 15 GLU CA C 55.032 0.2 1 134 15 15 GLU CB C 29.065 0.007 1 135 15 15 GLU CG C 36.575 0.2 1 136 15 15 GLU N N 121.179 0.004 1 137 16 16 PRO HA H 4.097 0.02 1 138 16 16 PRO HB2 H 1.865 0.02 1 139 16 16 PRO HB3 H 1.797 0.02 1 140 16 16 PRO HG2 H 1.961 0.02 1 141 16 16 PRO HG3 H 1.8 0.02 1 142 16 16 PRO HD2 H 3.7 0.02 1 143 16 16 PRO HD3 H 3.618 0.02 1 144 16 16 PRO CA C 66.058 0.2 1 145 16 16 PRO CB C 32.165 0.121 1 146 16 16 PRO CG C 26.914 0.11 1 147 16 16 PRO CD C 50.486 0.044 1 148 17 17 ALA H H 8.713 0.004 1 149 17 17 ALA HA H 3.886 0.02 1 150 17 17 ALA HB H 1.341 0.02 1 151 17 17 ALA CA C 55.563 0.2 1 152 17 17 ALA CB C 18.288 0.2 1 153 17 17 ALA N N 117.766 0.032 1 154 18 18 ALA H H 7.183 0.001 1 155 18 18 ALA HA H 4.112 0.02 1 156 18 18 ALA HB H 1.43 0.02 1 157 18 18 ALA CA C 54.355 0.2 1 158 18 18 ALA CB C 18.077 0.2 1 159 18 18 ALA N N 120.713 0.003 1 160 19 19 VAL H H 7.595 0.001 1 161 19 19 VAL HA H 3.311 0.004 1 162 19 19 VAL HB H 2.019 0.003 1 163 19 19 VAL HG1 H 0.76 0.001 1 164 19 19 VAL HG2 H 0.762 0.001 1 165 19 19 VAL CA C 66.845 0.007 1 166 19 19 VAL CB C 31.375 0.003 1 167 19 19 VAL CG1 C 24.097 0.005 1 168 19 19 VAL CG2 C 23.436 0.001 1 169 19 19 VAL N N 120.154 0.006 1 170 20 20 LEU H H 8.719 0.002 1 171 20 20 LEU HA H 3.737 0.001 1 172 20 20 LEU HB2 H 1.655 0.003 1 173 20 20 LEU HB3 H 1.313 0.001 1 174 20 20 LEU HG H 1.341 0.001 1 175 20 20 LEU HD1 H 0.71 0.003 1 176 20 20 LEU HD2 H 0.641 0.001 1 177 20 20 LEU CA C 58.141 0.007 1 178 20 20 LEU CB C 42.026 0.006 1 179 20 20 LEU CG C 27.163 0.017 1 180 20 20 LEU CD1 C 25.122 0.001 1 181 20 20 LEU CD2 C 23.613 0.01 1 182 20 20 LEU N N 120.481 0.009 1 183 21 21 ALA H H 7.638 0.002 1 184 21 21 ALA HA H 3.848 0.02 1 185 21 21 ALA HB H 1.363 0.02 1 186 21 21 ALA CA C 55.028 0.2 1 187 21 21 ALA CB C 17.72 0.2 1 188 21 21 ALA N N 121.424 0.008 1 189 22 22 ALA H H 7.203 0.001 1 190 22 22 ALA HA H 4.064 0.02 1 191 22 22 ALA HB H 1.313 0.02 1 192 22 22 ALA CA C 54.737 0.2 1 193 22 22 ALA CB C 18.401 0.2 1 194 22 22 ALA N N 119.136 0.002 1 195 23 23 ILE H H 7.916 0.003 1 196 23 23 ILE HA H 2.532 0.02 1 197 23 23 ILE HB H 1.207 0.02 1 198 23 23 ILE HG12 H 1.482 0.02 1 199 23 23 ILE HG13 H 0.195 0.02 1 200 23 23 ILE HG2 H -0.427 0.02 1 201 23 23 ILE HD1 H 0.595 0.02 1 202 23 23 ILE CA C 65.366 0.2 1 203 23 23 ILE CB C 38.356 0.2 1 204 23 23 ILE CG1 C 29.477 0.021 1 205 23 23 ILE CG2 C 16.51 0.2 1 206 23 23 ILE CD1 C 15.811 0.2 1 207 23 23 ILE N N 117.759 0.006 1 208 24 24 SER H H 7.302 0.001 1 209 24 24 SER HA H 3.958 0.002 1 210 24 24 SER HB2 H 3.817 0.001 1 211 24 24 SER HB3 H 3.57 0.003 1 212 24 24 SER CA C 59.537 0.005 1 213 24 24 SER CB C 63.956 0.036 1 214 24 24 SER N N 107.677 0.01 1 215 25 25 ASP H H 6.639 0.001 1 216 25 25 ASP HA H 4.921 0.02 1 217 25 25 ASP HB2 H 2.862 0.02 1 218 25 25 ASP HB3 H 2.573 0.02 1 219 25 25 ASP CA C 53.292 0.2 1 220 25 25 ASP CB C 40.555 0.005 1 221 25 25 ASP N N 119.815 0.018 1 222 26 26 TYR H H 8.608 0.009 1 223 26 26 TYR HA H 4.03 0.002 1 224 26 26 TYR HB2 H 3.07 0.02 1 225 26 26 TYR HB3 H 2.889 0.016 1 226 26 26 TYR HD1 H 7.163 0.02 1 227 26 26 TYR HD2 H 7.163 0.02 1 228 26 26 TYR CA C 60.169 0.007 1 229 26 26 TYR CB C 37.886 0.043 1 230 26 26 TYR CD1 C 132.736 0.2 1 231 26 26 TYR CD2 C 132.736 0.2 1 232 26 26 TYR N N 125.642 0.049 1 233 27 27 GLN H H 8.047 0.003 1 234 27 27 GLN HA H 4.45 0.005 1 235 27 27 GLN HB2 H 2.113 0.002 1 236 27 27 GLN HB3 H 2.04 0.006 1 237 27 27 GLN HG2 H 2.41 0.003 1 238 27 27 GLN HG3 H 2.357 0.011 1 239 27 27 GLN HE21 H 7.539 0.002 1 240 27 27 GLN HE22 H 6.841 0.002 1 241 27 27 GLN CA C 57.859 0.2 1 242 27 27 GLN CB C 30.54 0.014 1 243 27 27 GLN CG C 33.833 0.024 1 244 27 27 GLN N N 119.75 0.013 1 245 27 27 GLN NE2 N 111.859 0.006 1 246 28 28 THR H H 9.021 0.002 1 247 28 28 THR HA H 4.308 0.02 1 248 28 28 THR HB H 4.214 0.02 1 249 28 28 THR HG2 H 1.044 0.02 1 250 28 28 THR CA C 63.712 0.2 1 251 28 28 THR CB C 69.251 0.2 1 252 28 28 THR CG2 C 21.81 0.2 1 253 28 28 THR N N 112.917 0.007 1 254 29 29 VAL H H 7.248 0.002 1 255 29 29 VAL HA H 3.137 0.02 1 256 29 29 VAL HB H 2.152 0.001 1 257 29 29 VAL HG1 H 0.778 0.001 1 258 29 29 VAL HG2 H 0.085 0.001 1 259 29 29 VAL CA C 66.27 0.026 1 260 29 29 VAL CB C 30.86 0.001 1 261 29 29 VAL CG1 C 22.682 0.011 1 262 29 29 VAL CG2 C 21.331 0.013 1 263 29 29 VAL N N 121.487 0.002 1 264 30 30 ARG H H 7.079 0.004 1 265 30 30 ARG HA H 3.671 0.02 1 266 30 30 ARG HB2 H 1.656 0.02 1 267 30 30 ARG HB3 H 1.656 0.02 1 268 30 30 ARG HG2 H 1.617 0.02 1 269 30 30 ARG HG3 H 1.28 0.02 1 270 30 30 ARG CA C 57.656 0.2 1 271 30 30 ARG CB C 27.54 0.2 1 272 30 30 ARG CG C 24.614 0.053 1 273 30 30 ARG N N 116.257 0.026 1 274 31 31 PRO HA H 3.321 0.02 1 275 31 31 PRO HB2 H 1.759 0.02 1 276 31 31 PRO HB3 H 1.546 0.02 1 277 31 31 PRO HG2 H 1.757 0.02 1 278 31 31 PRO HG3 H 1.653 0.02 1 279 31 31 PRO HD2 H 3.016 0.003 1 280 31 31 PRO HD3 H 2.845 0.005 1 281 31 31 PRO CA C 65.115 0.2 1 282 31 31 PRO CB C 29.866 0.019 1 283 31 31 PRO CG C 27.616 0.04 1 284 31 31 PRO CD C 48.647 0.08 1 285 32 32 LYS H H 6.774 0.002 1 286 32 32 LYS HA H 3.978 0.02 1 287 32 32 LYS HB2 H 1.698 0.005 1 288 32 32 LYS HB3 H 1.698 0.005 1 289 32 32 LYS HG2 H 1.382 0.02 1 290 32 32 LYS HG3 H 1.239 0.004 1 291 32 32 LYS HD2 H 1.502 0.002 1 292 32 32 LYS HD3 H 1.502 0.002 1 293 32 32 LYS HE2 H 2.909 0.02 1 294 32 32 LYS HE3 H 2.909 0.02 1 295 32 32 LYS CA C 57.591 0.017 1 296 32 32 LYS CB C 32.764 0.004 1 297 32 32 LYS CG C 25.146 0.068 1 298 32 32 LYS CD C 29.322 0.037 1 299 32 32 LYS CE C 41.953 0.2 1 300 32 32 LYS N N 113.785 0.026 1 301 33 33 ILE H H 7.139 0.002 1 302 33 33 ILE HA H 4.288 0.001 1 303 33 33 ILE HB H 2.037 0.01 1 304 33 33 ILE HG12 H 1.199 0.02 1 305 33 33 ILE HG13 H 0.905 0.02 1 306 33 33 ILE HG2 H 0.373 0.001 1 307 33 33 ILE HD1 H 0.423 0.02 1 308 33 33 ILE CA C 60.914 0.054 1 309 33 33 ILE CB C 38.936 0.006 1 310 33 33 ILE CG1 C 25.79 0.069 1 311 33 33 ILE CG2 C 16.131 0.009 1 312 33 33 ILE CD1 C 14.264 0.018 1 313 33 33 ILE N N 109.209 0.016 1 314 34 34 LEU H H 6.364 0.003 1 315 34 34 LEU HA H 3.5 0.02 1 316 34 34 LEU HB2 H 1.263 0.012 1 317 34 34 LEU HB3 H 0.865 0.003 1 318 34 34 LEU HD1 H 0.026 0.001 1 319 34 34 LEU HD2 H -0.71 0.001 1 320 34 34 LEU CA C 55.463 0.005 1 321 34 34 LEU CB C 40.332 0.11 1 322 34 34 LEU CD1 C 23.869 0.103 1 323 34 34 LEU CD2 C 18.87 0.004 1 324 34 34 LEU N N 119.507 0.024 1 325 35 35 SER H H 6.224 0.005 1 326 35 35 SER HA H 4.667 0.02 1 327 35 35 SER HB2 H 4.633 0.02 1 328 35 35 SER HB3 H 3.622 0.02 1 329 35 35 SER CA C 58.02 0.2 1 330 35 35 SER CB C 65.122 0.03 1 331 35 35 SER N N 114.608 0.046 1 332 36 36 SER H H 8.979 0.002 1 333 36 36 SER HA H 4.173 0.003 1 334 36 36 SER HB2 H 3.793 0.006 1 335 36 36 SER HB3 H 3.793 0.006 1 336 36 36 SER CA C 60.812 0.02 1 337 36 36 SER CB C 62.715 0.2 1 338 36 36 SER N N 114.707 0.003 1 339 37 37 HIS H H 7.824 0.005 1 340 37 37 HIS HA H 4.113 0.002 1 341 37 37 HIS HB2 H 3.154 0.009 1 342 37 37 HIS HB3 H 2.216 0.014 1 343 37 37 HIS CA C 58.107 0.005 1 344 37 37 HIS CB C 30.229 0.18 1 345 37 37 HIS N N 118.504 0.019 1 346 38 38 TYR H H 7.794 0.004 1 347 38 38 TYR HA H 5.447 0.02 1 348 38 38 TYR HB2 H 3.018 0.02 1 349 38 38 TYR HB3 H 2.513 0.02 1 350 38 38 TYR HD1 H 6.799 0.02 1 351 38 38 TYR HD2 H 6.799 0.02 1 352 38 38 TYR HE1 H 6.246 0.02 1 353 38 38 TYR HE2 H 6.246 0.02 1 354 38 38 TYR CA C 56.667 0.005 1 355 38 38 TYR CB C 41.741 0.091 1 356 38 38 TYR CD1 C 134.015 0.042 1 357 38 38 TYR CD2 C 134.015 0.042 1 358 38 38 TYR CE1 C 118.231 0.2 1 359 38 38 TYR CE2 C 118.231 0.2 1 360 38 38 TYR N N 117.851 0.021 1 361 39 39 SER H H 9.182 0.004 1 362 39 39 SER HA H 4.837 0.02 1 363 39 39 SER HB2 H 3.878 0.02 1 364 39 39 SER HB3 H 3.878 0.02 1 365 39 39 SER CA C 57.581 0.008 1 366 39 39 SER CB C 65.933 0.019 1 367 39 39 SER N N 114.795 0.017 1 368 40 40 GLY H H 8.792 0.02 1 369 40 40 GLY HA2 H 3.861 0.02 1 370 40 40 GLY HA3 H 3.736 0.006 1 371 40 40 GLY CA C 47.153 0.021 1 372 40 40 GLY N N 107.72 0.002 1 373 41 41 TYR H H 8.212 0.003 1 374 41 41 TYR HA H 5.223 0.001 1 375 41 41 TYR HB2 H 2.87 0.014 1 376 41 41 TYR HB3 H 2.678 0.001 1 377 41 41 TYR HD1 H 6.957 0.004 1 378 41 41 TYR HD2 H 6.957 0.004 1 379 41 41 TYR HE1 H 6.725 0.02 1 380 41 41 TYR HE2 H 6.725 0.02 1 381 41 41 TYR CA C 59.504 0.006 1 382 41 41 TYR CB C 39.158 0.025 1 383 41 41 TYR CD1 C 133.022 0.009 1 384 41 41 TYR CD2 C 133.022 0.009 1 385 41 41 TYR CE1 C 117.458 0.2 1 386 41 41 TYR CE2 C 117.458 0.2 1 387 41 41 TYR N N 119.463 0.013 1 388 42 42 GLN H H 8.534 0.006 1 389 42 42 GLN HA H 4.289 0.02 1 390 42 42 GLN HB2 H 1.769 0.001 1 391 42 42 GLN HB3 H 1.769 0.001 1 392 42 42 GLN HG2 H 2.104 0.02 1 393 42 42 GLN HG3 H 2.104 0.02 1 394 42 42 GLN HE21 H 7.291 0.02 1 395 42 42 GLN HE22 H 6.684 0.002 1 396 42 42 GLN CA C 55.479 0.092 1 397 42 42 GLN CB C 32.826 0.006 1 398 42 42 GLN CG C 33.567 0.004 1 399 42 42 GLN N N 126.643 0.019 1 400 42 42 GLN NE2 N 111.194 0.009 1 401 43 43 VAL H H 8.767 0.002 1 402 43 43 VAL HA H 3.859 0.001 1 403 43 43 VAL HB H 1.97 0.004 1 404 43 43 VAL HG1 H 0.95 0.003 1 405 43 43 VAL HG2 H 0.67 0.02 1 406 43 43 VAL CA C 63.41 0.007 1 407 43 43 VAL CB C 32.041 0.043 1 408 43 43 VAL CG1 C 23.509 0.011 1 409 43 43 VAL CG2 C 22.677 0.002 1 410 43 43 VAL N N 124.1 0.005 1 411 44 44 LEU H H 9.04 0.004 1 412 44 44 LEU HA H 4.316 0.02 1 413 44 44 LEU HB2 H 1.482 0.004 1 414 44 44 LEU HB3 H 1.359 0.02 1 415 44 44 LEU HG H 1.338 0.003 1 416 44 44 LEU HD1 H 0.675 0.02 1 417 44 44 LEU HD2 H 0.638 0.003 1 418 44 44 LEU CA C 55.818 0.2 1 419 44 44 LEU CB C 42.55 0.073 1 420 44 44 LEU CG C 27.374 0.027 1 421 44 44 LEU CD1 C 25.279 0.02 1 422 44 44 LEU CD2 C 22.069 0.01 1 423 44 44 LEU N N 128.733 0.009 1 424 45 45 GLU H H 7.937 0.002 1 425 45 45 GLU HA H 4.499 0.02 1 426 45 45 GLU HB2 H 1.989 0.001 1 427 45 45 GLU HB3 H 1.724 0.001 1 428 45 45 GLU HG2 H 2.17 0.001 1 429 45 45 GLU HG3 H 2.028 0.02 1 430 45 45 GLU CA C 55.006 0.2 1 431 45 45 GLU CB C 33.87 0.011 1 432 45 45 GLU CG C 35.793 0.016 1 433 45 45 GLU N N 116.975 0.008 1 434 46 46 GLY H H 8.829 0.001 1 435 46 46 GLY HA2 H 3.702 0.001 1 436 46 46 GLY HA3 H 3.582 0.02 1 437 46 46 GLY CA C 47.339 0.034 1 438 46 46 GLY N N 110.907 0.006 1 439 47 47 GLY H H 8.233 0.002 1 440 47 47 GLY HA2 H 4.673 0.004 1 441 47 47 GLY HA3 H 3.342 0.002 1 442 47 47 GLY CA C 46.756 0.024 1 443 47 47 GLY N N 114.374 0.008 1 444 48 48 GLN H H 7.94 0.02 1 445 48 48 GLN HA H 5.242 0.006 1 446 48 48 GLN HB2 H 1.939 0.02 1 447 48 48 GLN HB3 H 1.855 0.02 1 448 48 48 GLN HG2 H 2.238 0.02 1 449 48 48 GLN HG3 H 2.238 0.02 1 450 48 48 GLN HE21 H 7.463 0.001 1 451 48 48 GLN HE22 H 6.731 0.005 1 452 48 48 GLN CA C 53.365 0.058 1 453 48 48 GLN CB C 29.229 0.039 1 454 48 48 GLN CG C 33.023 0.2 1 455 48 48 GLN N N 119.954 0.014 1 456 48 48 GLN NE2 N 111.916 0.015 1 457 49 49 GLY H H 9.22 0.001 1 458 49 49 GLY HA2 H 4.093 0.02 1 459 49 49 GLY HA3 H 3.268 0.02 1 460 49 49 GLY CA C 45.838 0.019 1 461 49 49 GLY N N 109.322 0.009 1 462 50 50 ALA H H 8.76 0.02 1 463 50 50 ALA HA H 3.872 0.02 1 464 50 50 ALA HB H 1.579 0.02 1 465 50 50 ALA CA C 53.65 0.002 1 466 50 50 ALA CB C 19.127 0.004 1 467 50 50 ALA N N 125.452 0.005 1 468 51 51 GLY H H 8.568 0.001 1 469 51 51 GLY HA2 H 4.334 0.002 1 470 51 51 GLY HA3 H 3.53 0.006 1 471 51 51 GLY CA C 44.47 0.055 1 472 51 51 GLY N N 110.541 0.003 1 473 52 52 THR H H 7.506 0.001 1 474 52 52 THR HA H 4.364 0.001 1 475 52 52 THR HB H 3.426 0.014 1 476 52 52 THR HG2 H 0.77 0.001 1 477 52 52 THR CA C 64.572 0.014 1 478 52 52 THR CB C 69.11 0.007 1 479 52 52 THR CG2 C 20.13 0.002 1 480 52 52 THR N N 118.291 0.011 1 481 53 53 VAL H H 8.192 0.003 1 482 53 53 VAL HA H 5.078 0.002 1 483 53 53 VAL HB H 1.609 0.01 1 484 53 53 VAL HG1 H 0.639 0.003 1 485 53 53 VAL HG2 H 0.833 0.01 1 486 53 53 VAL CA C 60.964 0.008 1 487 53 53 VAL CB C 34.176 0.013 1 488 53 53 VAL CG1 C 20.787 0.014 1 489 53 53 VAL CG2 C 20.514 0.065 1 490 53 53 VAL N N 125.736 0.016 1 491 54 54 ALA H H 9.005 0.003 1 492 54 54 ALA HA H 5.026 0.02 1 493 54 54 ALA HB H 1.318 0.02 1 494 54 54 ALA CA C 50.312 0.001 1 495 54 54 ALA CB C 22.75 0.001 1 496 54 54 ALA N N 130.446 0.034 1 497 55 55 THR H H 8.878 0.001 1 498 55 55 THR HA H 5.132 0.002 1 499 55 55 THR HB H 3.74 0.003 1 500 55 55 THR HG2 H 1.048 0.001 1 501 55 55 THR CA C 57.2 0.004 1 502 55 55 THR CB C 71.874 0.006 1 503 55 55 THR CG2 C 19.544 0.003 1 504 55 55 THR N N 112.999 0.006 1 505 56 56 TRP H H 7.943 0.012 1 506 56 56 TRP HA H 4.808 0.02 1 507 56 56 TRP HB2 H 4.157 0.02 1 508 56 56 TRP HB3 H 3.229 0.02 1 509 56 56 TRP CA C 57.157 0.016 1 510 56 56 TRP CB C 30.131 0.068 1 511 56 56 TRP N N 117.749 0.029 1 512 57 57 LYS H H 9.271 0.004 1 513 57 57 LYS HA H 5.212 0.02 1 514 57 57 LYS HB2 H 1.778 0.02 1 515 57 57 LYS HB3 H 1.389 0.02 1 516 57 57 LYS HG2 H 1.345 0.02 1 517 57 57 LYS HG3 H 1.286 0.02 1 518 57 57 LYS HD2 H 1.475 0.02 1 519 57 57 LYS HD3 H 1.475 0.02 1 520 57 57 LYS HE2 H 2.833 0.02 1 521 57 57 LYS HE3 H 2.833 0.02 1 522 57 57 LYS CA C 54.892 0.033 1 523 57 57 LYS CB C 33.259 0.08 1 524 57 57 LYS CG C 25.326 0.057 1 525 57 57 LYS CD C 29.285 0.052 1 526 57 57 LYS CE C 42.121 0.2 1 527 57 57 LYS N N 118.584 0.024 1 528 58 58 LEU H H 9.092 0.005 1 529 58 58 LEU HA H 4.773 0.002 1 530 58 58 LEU HB2 H 1.73 0.02 1 531 58 58 LEU HB3 H 1.139 0.02 1 532 58 58 LEU HG H 1.099 0.02 1 533 58 58 LEU HD1 H 0.555 0.02 1 534 58 58 LEU HD2 H 0.094 0.02 1 535 58 58 LEU CA C 53.123 0.032 1 536 58 58 LEU CB C 45.99 0.003 1 537 58 58 LEU CG C 27.23 0.2 1 538 58 58 LEU CD1 C 25.179 0.2 1 539 58 58 LEU CD2 C 22.323 0.2 1 540 58 58 LEU N N 125.049 0.024 1 541 59 59 GLN H H 9.004 0.002 1 542 59 59 GLN HA H 4.635 0.001 1 543 59 59 GLN HB2 H 2.16 0.004 1 544 59 59 GLN HB3 H 1.806 0.005 1 545 59 59 GLN HG2 H 2.147 0.001 1 546 59 59 GLN HG3 H 2.147 0.001 1 547 59 59 GLN HE21 H 7.341 0.02 1 548 59 59 GLN HE22 H 6.706 0.002 1 549 59 59 GLN CA C 54.626 0.009 1 550 59 59 GLN CB C 28.786 0.044 1 551 59 59 GLN CG C 33.902 0.002 1 552 59 59 GLN N N 129.186 0.011 1 553 59 59 GLN NE2 N 112.204 0.006 1 554 60 60 ALA H H 8.369 0.003 1 555 60 60 ALA HA H 4.099 0.001 1 556 60 60 ALA HB H 1.092 0.02 1 557 60 60 ALA CA C 53.437 0.019 1 558 60 60 ALA CB C 19.619 0.009 1 559 60 60 ALA N N 128.834 0.016 1 560 61 61 THR H H 7.903 0.001 1 561 61 61 THR HA H 4.379 0.02 1 562 61 61 THR HB H 4.355 0.02 1 563 61 61 THR HG2 H 1.143 0.001 1 564 61 61 THR CA C 60.343 0.004 1 565 61 61 THR CB C 71.266 0.008 1 566 61 61 THR CG2 C 22.204 0.004 1 567 61 61 THR N N 108.828 0.007 1 568 62 62 LYS H H 8.618 0.001 1 569 62 62 LYS HA H 3.914 0.02 1 570 62 62 LYS HB2 H 1.796 0.02 1 571 62 62 LYS HB3 H 1.796 0.02 1 572 62 62 LYS HG2 H 1.388 0.008 1 573 62 62 LYS HG3 H 1.388 0.008 1 574 62 62 LYS HD2 H 1.595 0.004 1 575 62 62 LYS HD3 H 1.595 0.004 1 576 62 62 LYS HE2 H 2.907 0.02 1 577 62 62 LYS HE3 H 2.907 0.02 1 578 62 62 LYS CA C 58.644 0.004 1 579 62 62 LYS CB C 31.812 0.01 1 580 62 62 LYS CG C 24.995 0.01 1 581 62 62 LYS CD C 29.069 0.028 1 582 62 62 LYS CE C 42.182 0.2 1 583 62 62 LYS N N 119.355 0.013 1 584 63 63 SER H H 7.934 0.002 1 585 63 63 SER HA H 4.422 0.02 1 586 63 63 SER HB2 H 3.813 0.02 1 587 63 63 SER HB3 H 3.746 0.002 1 588 63 63 SER CA C 58.342 0.01 1 589 63 63 SER CB C 64.305 0.007 1 590 63 63 SER N N 110.827 0.025 1 591 64 64 ARG H H 7.59 0.001 1 592 64 64 ARG HA H 4.492 0.001 1 593 64 64 ARG HB2 H 1.624 0.02 1 594 64 64 ARG HB3 H 1.583 0.008 1 595 64 64 ARG HG2 H 1.4 0.02 1 596 64 64 ARG HG3 H 1.4 0.02 1 597 64 64 ARG HD2 H 2.991 0.022 1 598 64 64 ARG HD3 H 2.991 0.022 1 599 64 64 ARG CA C 55.494 0.007 1 600 64 64 ARG CB C 31.585 0.008 1 601 64 64 ARG CG C 27.044 0.007 1 602 64 64 ARG CD C 43.328 0.022 1 603 64 64 ARG N N 122.545 0.009 1 604 65 65 VAL H H 8.268 0.002 1 605 65 65 VAL HA H 4.561 0.004 1 606 65 65 VAL HB H 1.829 0.001 1 607 65 65 VAL HG1 H 0.763 0.003 1 608 65 65 VAL HG2 H 0.724 0.001 1 609 65 65 VAL CA C 60.856 0.011 1 610 65 65 VAL CB C 33.724 0.006 1 611 65 65 VAL CG1 C 21.407 0.017 1 612 65 65 VAL CG2 C 21.023 0.011 1 613 65 65 VAL N N 123.51 0.021 1 614 66 66 ARG H H 8.521 0.004 1 615 66 66 ARG HA H 4.524 0.004 1 616 66 66 ARG HB2 H 1.607 0.001 1 617 66 66 ARG HB3 H 1.446 0.004 1 618 66 66 ARG HG2 H 1.22 0.011 1 619 66 66 ARG HG3 H 1.123 0.011 1 620 66 66 ARG HD2 H 2.701 0.02 1 621 66 66 ARG HD3 H 2.701 0.02 1 622 66 66 ARG CA C 53.886 0.039 1 623 66 66 ARG CB C 32.755 0.086 1 624 66 66 ARG CG C 26.464 0.056 1 625 66 66 ARG CD C 42.574 0.2 1 626 66 66 ARG N N 125.21 0.024 1 627 67 67 ASP H H 8.614 0.003 1 628 67 67 ASP HA H 4.812 0.001 1 629 67 67 ASP HB2 H 2.422 0.006 1 630 67 67 ASP HB3 H 2.339 0.005 1 631 67 67 ASP CA C 54.039 0.017 1 632 67 67 ASP CB C 41.495 0.007 1 633 67 67 ASP N N 124.257 0.031 1 634 68 68 VAL H H 9.051 0.002 1 635 68 68 VAL HA H 4.01 0.02 1 636 68 68 VAL HB H 0.744 0.009 1 637 68 68 VAL HG1 H 0.734 0.001 1 638 68 68 VAL HG2 H 0.217 0.02 1 639 68 68 VAL CA C 61.428 0.019 1 640 68 68 VAL CB C 33.246 0.025 1 641 68 68 VAL CG1 C 20.758 0.013 1 642 68 68 VAL CG2 C 20.468 0.022 1 643 68 68 VAL N N 129.359 0.018 1 644 69 69 LYS H H 8.707 0.003 1 645 69 69 LYS HA H 4.354 0.006 1 646 69 69 LYS HB2 H 1.629 0.009 1 647 69 69 LYS HB3 H 1.349 0.003 1 648 69 69 LYS HG2 H 0.9 0.02 1 649 69 69 LYS HG3 H 0.775 0.02 1 650 69 69 LYS HD2 H 1.4 0.02 1 651 69 69 LYS HD3 H 1.4 0.02 1 652 69 69 LYS HE2 H 2.612 0.02 1 653 69 69 LYS HE3 H 2.612 0.02 1 654 69 69 LYS CA C 55.657 0.013 1 655 69 69 LYS CB C 33.426 0.067 1 656 69 69 LYS CG C 25.077 0.046 1 657 69 69 LYS CD C 29.417 0.2 1 658 69 69 LYS CE C 41.841 0.2 1 659 69 69 LYS N N 132.423 0.01 1 660 70 70 ALA H H 8.78 0.002 1 661 70 70 ALA HA H 4.847 0.02 1 662 70 70 ALA HB H 0.855 0.001 1 663 70 70 ALA CA C 51.02 0.012 1 664 70 70 ALA CB C 20.686 0.008 1 665 70 70 ALA N N 130.796 0.013 1 666 71 71 THR H H 8.338 0.001 1 667 71 71 THR HA H 4.845 0.02 1 668 71 71 THR HB H 3.974 0.02 1 669 71 71 THR HG2 H 1.103 0.02 1 670 71 71 THR CA C 61.87 0.2 1 671 71 71 THR CB C 69.843 0.027 1 672 71 71 THR CG2 C 21.564 0.2 1 673 71 71 THR N N 116.382 0.006 1 674 72 72 VAL H H 8.483 0.003 1 675 72 72 VAL HA H 4.984 0.02 1 676 72 72 VAL HB H 1.72 0.02 1 677 72 72 VAL HG1 H 0.713 0.02 1 678 72 72 VAL HG2 H 0.327 0.02 1 679 72 72 VAL CA C 62.093 0.042 1 680 72 72 VAL CB C 34.097 0.011 1 681 72 72 VAL CG1 C 20.976 0.004 1 682 72 72 VAL CG2 C 19.642 0.004 1 683 72 72 VAL N N 128.139 0.008 1 684 73 73 ASP H H 9.508 0.004 1 685 73 73 ASP HA H 5.074 0.02 1 686 73 73 ASP HB2 H 2.537 0.02 1 687 73 73 ASP HB3 H 2.537 0.02 1 688 73 73 ASP CA C 52.38 0.018 1 689 73 73 ASP CB C 44.758 0.001 1 690 73 73 ASP N N 129.426 0.03 1 691 74 74 VAL H H 8.25 0.001 1 692 74 74 VAL HA H 4.787 0.001 1 693 74 74 VAL HB H 1.906 0.02 1 694 74 74 VAL HG1 H 0.869 0.02 1 695 74 74 VAL HG2 H 0.822 0.02 1 696 74 74 VAL CA C 61.671 0.004 1 697 74 74 VAL CB C 35.111 0.2 1 698 74 74 VAL CG1 C 21.536 0.2 1 699 74 74 VAL CG2 C 20.671 0.2 1 700 74 74 VAL N N 120.621 0.001 1 701 75 75 ALA H H 8.821 0.001 1 702 75 75 ALA HA H 4.62 0.02 1 703 75 75 ALA HB H 1.195 0.02 1 704 75 75 ALA CA C 50.696 0.002 1 705 75 75 ALA CB C 19.956 0.003 1 706 75 75 ALA N N 131.993 0.003 1 707 76 76 GLY H H 8.94 0.001 1 708 76 76 GLY HA2 H 3.878 0.001 1 709 76 76 GLY HA3 H 3.502 0.001 1 710 76 76 GLY CA C 47.665 0.023 1 711 76 76 GLY N N 115.22 0.003 1 712 77 77 HIS H H 8.665 0.001 1 713 77 77 HIS HA H 4.739 0.001 1 714 77 77 HIS HB2 H 3.918 0.003 1 715 77 77 HIS HB3 H 3.144 0.001 1 716 77 77 HIS CA C 55.177 0.005 1 717 77 77 HIS CB C 28.978 0.025 1 718 77 77 HIS N N 126.716 0.008 1 719 78 78 THR H H 7.783 0.001 1 720 78 78 THR HA H 5.679 0.02 1 721 78 78 THR HB H 4.116 0.02 1 722 78 78 THR HG2 H 1.149 0.02 1 723 78 78 THR CA C 61.354 0.005 1 724 78 78 THR CB C 72.043 0.004 1 725 78 78 THR CG2 C 21.657 0.005 1 726 78 78 THR N N 115.017 0.012 1 727 79 79 VAL H H 9.263 0.002 1 728 79 79 VAL HA H 4.49 0.001 1 729 79 79 VAL HB H 1.786 0.009 1 730 79 79 VAL HG1 H 0.808 0.003 1 731 79 79 VAL HG2 H 0.695 0.008 1 732 79 79 VAL CA C 61.969 0.043 1 733 79 79 VAL CB C 33.767 0.118 1 734 79 79 VAL CG1 C 21.831 0.002 1 735 79 79 VAL CG2 C 21.204 0.09 1 736 79 79 VAL N N 127.242 0.008 1 737 80 80 ILE H H 9.306 0.005 1 738 80 80 ILE HA H 4.968 0.004 1 739 80 80 ILE HB H 1.591 0.02 1 740 80 80 ILE HG12 H 1.434 0.002 1 741 80 80 ILE HG13 H 1.071 0.001 1 742 80 80 ILE HG2 H 0.843 0.001 1 743 80 80 ILE HD1 H 0.783 0.001 1 744 80 80 ILE CA C 60.901 0.005 1 745 80 80 ILE CB C 41.218 0.2 1 746 80 80 ILE CG1 C 28.315 0.013 1 747 80 80 ILE CG2 C 18.642 0.005 1 748 80 80 ILE CD1 C 14.656 0.031 1 749 80 80 ILE N N 128.796 0.016 1 750 81 81 GLU H H 9.315 0.007 1 751 81 81 GLU HA H 4.889 0.02 1 752 81 81 GLU HB2 H 2.496 0.02 1 753 81 81 GLU HB3 H 1.783 0.02 1 754 81 81 GLU HG2 H 2.361 0.02 1 755 81 81 GLU HG3 H 2.3 0.02 1 756 81 81 GLU CA C 53.742 0.021 1 757 81 81 GLU CB C 31.65 0.007 1 758 81 81 GLU CG C 35.41 0.012 1 759 81 81 GLU N N 125.107 0.014 1 760 82 82 LYS H H 8.637 0.005 1 761 82 82 LYS HA H 4.828 0.001 1 762 82 82 LYS HB2 H 1.859 0.001 1 763 82 82 LYS HB3 H 1.694 0.004 1 764 82 82 LYS HG2 H 1.486 0.003 1 765 82 82 LYS HG3 H 1.309 0.013 1 766 82 82 LYS HD2 H 1.628 0.001 1 767 82 82 LYS HD3 H 1.628 0.001 1 768 82 82 LYS HE2 H 2.864 0.02 1 769 82 82 LYS HE3 H 2.864 0.02 1 770 82 82 LYS CA C 55.639 0.004 1 771 82 82 LYS CB C 34.411 0.013 1 772 82 82 LYS CG C 25.497 0.061 1 773 82 82 LYS CD C 29.343 0.019 1 774 82 82 LYS CE C 42.156 0.2 1 775 82 82 LYS N N 124.401 0.022 1 776 83 83 ASP H H 8.078 0.003 1 777 83 83 ASP HA H 4.61 0.02 1 778 83 83 ASP HB2 H 2.942 0.02 1 779 83 83 ASP HB3 H 2.504 0.02 1 780 83 83 ASP CA C 53.933 0.025 1 781 83 83 ASP CB C 43.258 0.031 1 782 83 83 ASP N N 126.353 0.02 1 783 84 84 ALA H H 9.264 0.001 1 784 84 84 ALA HA H 4.258 0.02 1 785 84 84 ALA HB H 1.396 0.02 1 786 84 84 ALA CA C 53.534 0.002 1 787 84 84 ALA CB C 19.285 0.007 1 788 84 84 ALA N N 129.027 0.038 1 789 85 85 ASN H H 8.192 0.001 1 790 85 85 ASN HA H 4.65 0.002 1 791 85 85 ASN HB2 H 3.276 0.009 1 792 85 85 ASN HB3 H 3.013 0.001 1 793 85 85 ASN HD21 H 7.063 0.002 1 794 85 85 ASN HD22 H 6.762 0.003 1 795 85 85 ASN CA C 52.981 0.073 1 796 85 85 ASN CB C 39.358 0.068 1 797 85 85 ASN N N 114.316 0.008 1 798 85 85 ASN ND2 N 111.105 0.012 1 799 86 86 SER H H 7.526 0.002 1 800 86 86 SER HA H 4.629 0.002 1 801 86 86 SER HB2 H 4.018 0.024 1 802 86 86 SER HB3 H 3.917 0.011 1 803 86 86 SER CA C 58.72 0.007 1 804 86 86 SER CB C 65.438 0.077 1 805 86 86 SER N N 115.008 0.007 1 806 87 87 SER H H 8.141 0.012 1 807 87 87 SER HA H 4.498 0.005 1 808 87 87 SER HB2 H 3.914 0.02 1 809 87 87 SER HB3 H 3.914 0.02 1 810 87 87 SER CA C 58.581 0.065 1 811 87 87 SER CB C 64.39 0.2 1 812 87 87 SER N N 111.006 0.053 1 813 88 88 LEU H H 8.539 0.004 1 814 88 88 LEU HA H 4.917 0.001 1 815 88 88 LEU HB2 H 1.576 0.02 1 816 88 88 LEU HB3 H 1.45 0.02 1 817 88 88 LEU HG H 1.483 0.01 1 818 88 88 LEU HD1 H 0.475 0.003 1 819 88 88 LEU HD2 H 0.579 0.009 1 820 88 88 LEU CA C 57.156 0.026 1 821 88 88 LEU CB C 43.276 0.029 1 822 88 88 LEU CG C 27.133 0.005 1 823 88 88 LEU CD1 C 25.512 0.004 1 824 88 88 LEU CD2 C 25.326 0.014 1 825 88 88 LEU N N 125.457 0.007 1 826 89 89 VAL H H 8.98 0.002 1 827 89 89 VAL HA H 5.017 0.02 1 828 89 89 VAL HB H 1.985 0.02 1 829 89 89 VAL HG1 H 1.005 0.02 1 830 89 89 VAL HG2 H 0.902 0.02 1 831 89 89 VAL CA C 61.602 0.052 1 832 89 89 VAL CB C 36.148 0.026 1 833 89 89 VAL CG1 C 22.516 0.005 1 834 89 89 VAL CG2 C 21.559 0.004 1 835 89 89 VAL N N 127.63 0.018 1 836 90 90 SER H H 9.186 0.001 1 837 90 90 SER HA H 5.479 0.02 1 838 90 90 SER HB2 H 3.959 0.02 1 839 90 90 SER HB3 H 3.595 0.02 1 840 90 90 SER CA C 58.465 0.004 1 841 90 90 SER CB C 65.333 0.024 1 842 90 90 SER N N 121.905 0.018 1 843 91 91 ASN H H 9.076 0.002 1 844 91 91 ASN HA H 5.558 0.02 1 845 91 91 ASN HB2 H 2.745 0.02 1 846 91 91 ASN HB3 H 2.433 0.02 1 847 91 91 ASN HD21 H 7.018 0.02 1 848 91 91 ASN HD22 H 6.679 0.001 1 849 91 91 ASN CA C 52.043 0.013 1 850 91 91 ASN CB C 41.922 0.01 1 851 91 91 ASN N N 123.274 0.015 1 852 91 91 ASN ND2 N 110.578 0.006 1 853 92 92 TRP H H 10.254 0.005 1 854 92 92 TRP HA H 5.232 0.002 1 855 92 92 TRP HB2 H 3.398 0.02 1 856 92 92 TRP HB3 H 2.852 0.003 1 857 92 92 TRP CA C 55.09 0.006 1 858 92 92 TRP CB C 29.246 0.039 1 859 92 92 TRP N N 128.521 0.017 1 860 93 93 THR H H 9.517 0.001 1 861 93 93 THR HA H 5.233 0.02 1 862 93 93 THR HB H 3.98 0.02 1 863 93 93 THR HG2 H 1.129 0.02 1 864 93 93 THR CA C 62.487 0.01 1 865 93 93 THR CB C 71.15 0.017 1 866 93 93 THR CG2 C 21.912 0.018 1 867 93 93 THR N N 118.912 0.014 1 868 94 94 VAL H H 8.587 0.002 1 869 94 94 VAL HA H 4.956 0.02 1 870 94 94 VAL HB H 1.983 0.003 1 871 94 94 VAL HG1 H 0.84 0.02 1 872 94 94 VAL HG2 H 0.958 0.02 1 873 94 94 VAL CA C 61.024 0.009 1 874 94 94 VAL CB C 33.688 0.008 1 875 94 94 VAL CG1 C 23.166 0.039 1 876 94 94 VAL CG2 C 21.797 0.009 1 877 94 94 VAL N N 128.524 0.01 1 878 95 95 ALA H H 8.836 0.002 1 879 95 95 ALA HA H 4.971 0.02 1 880 95 95 ALA HB H 1.283 0.02 1 881 95 95 ALA CA C 49.178 0.006 1 882 95 95 ALA CB C 21.006 0.01 1 883 95 95 ALA N N 129.879 0.01 1 884 96 96 PRO HA H 4.547 0.02 1 885 96 96 PRO HB2 H 2.339 0.02 1 886 96 96 PRO HB3 H 1.927 0.02 1 887 96 96 PRO HG2 H 2.117 0.02 1 888 96 96 PRO HG3 H 1.941 0.02 1 889 96 96 PRO HD2 H 3.685 0.02 1 890 96 96 PRO HD3 H 3.617 0.02 1 891 96 96 PRO CA C 63.068 0.2 1 892 96 96 PRO CB C 32.1 0.007 1 893 96 96 PRO CG C 27.67 0.081 1 894 96 96 PRO CD C 50.447 0.092 1 895 97 97 ALA H H 7.997 0.008 1 896 97 97 ALA HA H 4.426 0.001 1 897 97 97 ALA HB H 1.043 0.001 1 898 97 97 ALA CA C 51.38 0.004 1 899 97 97 ALA CB C 20.128 0.001 1 900 97 97 ALA N N 127.121 0.015 1 901 98 98 GLY H H 8.87 0.001 1 902 98 98 GLY HA2 H 4.03 0.001 1 903 98 98 GLY HA3 H 3.611 0.001 1 904 98 98 GLY CA C 46.954 0.013 1 905 98 98 GLY N N 115.314 0.001 1 906 99 99 THR H H 8.59 0.001 1 907 99 99 THR HA H 4.312 0.02 1 908 99 99 THR HB H 4.452 0.004 1 909 99 99 THR HG2 H 1.135 0.001 1 910 99 99 THR CA C 62.032 0.007 1 911 99 99 THR CB C 68.837 0.006 1 912 99 99 THR CG2 C 21.735 0.003 1 913 99 99 THR N N 117.801 0.007 1 914 100 100 GLY H H 8.09 0.02 1 915 100 100 GLY HA2 H 4.546 0.02 1 916 100 100 GLY HA3 H 3.949 0.02 1 917 100 100 GLY CA C 45.155 0.007 1 918 100 100 GLY N N 112.266 0.004 1 919 101 101 SER H H 9.298 0.002 1 920 101 101 SER HA H 5.437 0.02 1 921 101 101 SER HB2 H 3.528 0.002 1 922 101 101 SER HB3 H 3.442 0.001 1 923 101 101 SER CA C 59.027 0.005 1 924 101 101 SER CB C 67.906 0.054 1 925 101 101 SER N N 120.21 0.005 1 926 102 102 SER H H 9.661 0.001 1 927 102 102 SER HA H 5.198 0.02 1 928 102 102 SER HB2 H 3.637 0.02 1 929 102 102 SER HB3 H 3.551 0.02 1 930 102 102 SER CA C 56.133 0.012 1 931 102 102 SER CB C 65.164 0.006 1 932 102 102 SER N N 118.664 0.007 1 933 103 103 VAL H H 8.911 0.001 1 934 103 103 VAL HA H 4.822 0.003 1 935 103 103 VAL HB H 1.989 0.009 1 936 103 103 VAL HG1 H 0.839 0.001 1 937 103 103 VAL HG2 H 0.866 0.003 1 938 103 103 VAL CA C 61.002 0.006 1 939 103 103 VAL CB C 34.24 0.115 1 940 103 103 VAL CG1 C 23.312 0.034 1 941 103 103 VAL CG2 C 21.748 0.003 1 942 103 103 VAL N N 123.215 0.012 1 943 104 104 ASN H H 8.777 0.003 1 944 104 104 ASN HA H 5.251 0.02 1 945 104 104 ASN HB2 H 2.538 0.02 1 946 104 104 ASN HB3 H 2.538 0.02 1 947 104 104 ASN HD21 H 7.404 0.02 1 948 104 104 ASN HD22 H 6.311 0.002 1 949 104 104 ASN CA C 51.806 0.036 1 950 104 104 ASN CB C 42.064 0.004 1 951 104 104 ASN N N 125.961 0.016 1 952 104 104 ASN ND2 N 112.111 0.006 1 953 105 105 LEU H H 9.172 0.005 1 954 105 105 LEU HA H 4.941 0.02 1 955 105 105 LEU HB2 H 1.25 0.02 1 956 105 105 LEU HB3 H 0.383 0.02 1 957 105 105 LEU HG H 0.747 0.02 1 958 105 105 LEU HD1 H -0.344 0.02 1 959 105 105 LEU HD2 H -0.682 0.02 1 960 105 105 LEU CA C 53.245 0.024 1 961 105 105 LEU CB C 43.703 0.034 1 962 105 105 LEU CG C 26.731 0.087 1 963 105 105 LEU CD1 C 24.24 0.005 1 964 105 105 LEU CD2 C 19.951 0.011 1 965 105 105 LEU N N 129.026 0.024 1 966 106 106 LYS H H 8.726 0.004 1 967 106 106 LYS HA H 5.156 0.009 1 968 106 106 LYS HB2 H 1.822 0.02 1 969 106 106 LYS HB3 H 1.631 0.006 1 970 106 106 LYS HG2 H 1.108 0.008 1 971 106 106 LYS HG3 H 1.108 0.008 1 972 106 106 LYS HD2 H 1.559 0.006 1 973 106 106 LYS HD3 H 1.559 0.006 1 974 106 106 LYS HE2 H 2.74 0.02 1 975 106 106 LYS HE3 H 2.43 0.02 1 976 106 106 LYS CA C 54.307 0.1 1 977 106 106 LYS CB C 35.51 0.019 1 978 106 106 LYS CG C 25.212 0.121 1 979 106 106 LYS CD C 29.523 0.026 1 980 106 106 LYS CE C 41.935 0.019 1 981 106 106 LYS N N 127.25 0.042 1 982 107 107 THR H H 8.986 0.005 1 983 107 107 THR HA H 5.748 0.02 1 984 107 107 THR HB H 3.999 0.02 1 985 107 107 THR HG2 H 1.255 0.02 1 986 107 107 THR CA C 61.167 0.2 1 987 107 107 THR CB C 70.254 0.034 1 988 107 107 THR CG2 C 22.982 0.003 1 989 107 107 THR N N 128.703 0.031 1 990 108 108 THR H H 9.347 0.007 1 991 108 108 THR HA H 5.312 0.02 1 992 108 108 THR HB H 3.949 0.02 1 993 108 108 THR HG2 H 0.978 0.02 1 994 108 108 THR CA C 59.745 0.009 1 995 108 108 THR CB C 72.246 0.013 1 996 108 108 THR CG2 C 21.341 0.2 1 997 108 108 THR N N 119.015 0.048 1 998 109 109 TRP H H 8.301 0.004 1 999 109 109 TRP HA H 4.523 0.02 1 1000 109 109 TRP HB2 H 2.187 0.02 1 1001 109 109 TRP HB3 H 2.06 0.02 1 1002 109 109 TRP CA C 55.814 0.2 1 1003 109 109 TRP CB C 34.453 0.031 1 1004 109 109 TRP N N 119.106 0.012 1 1005 110 110 THR H H 8.432 0.002 1 1006 110 110 THR HA H 4.461 0.002 1 1007 110 110 THR HB H 4.103 0.002 1 1008 110 110 THR HG2 H 1.185 0.001 1 1009 110 110 THR CA C 61.87 0.2 1 1010 110 110 THR CB C 69.959 0.019 1 1011 110 110 THR CG2 C 22.008 0.004 1 1012 110 110 THR N N 113.924 0.009 1 1013 111 111 GLY H H 8.272 0.001 1 1014 111 111 GLY HA2 H 4.149 0.001 1 1015 111 111 GLY HA3 H 3.721 0.002 1 1016 111 111 GLY CA C 45.48 0.012 1 1017 111 111 GLY N N 112.517 0.018 1 1018 112 112 ALA H H 8.18 0.02 1 1019 112 112 ALA HA H 4.3 0.02 1 1020 112 112 ALA HB H 1.324 0.02 1 1021 112 112 ALA CA C 52.461 0.004 1 1022 112 112 ALA CB C 19.817 0.004 1 1023 112 112 ALA N N 123.409 0.005 1 1024 113 113 GLY H H 8.418 0.001 1 1025 113 113 GLY HA2 H 3.855 0.02 1 1026 113 113 GLY HA3 H 3.855 0.02 1 1027 113 113 GLY CA C 45.282 0.2 1 1028 113 113 GLY N N 108.025 0.002 1 1029 114 114 GLY H H 8.178 0.001 1 1030 114 114 GLY HA2 H 3.882 0.022 1 1031 114 114 GLY HA3 H 3.882 0.022 1 1032 114 114 GLY CA C 45.251 0.011 1 1033 114 114 GLY N N 108.499 0.001 1 1034 115 115 VAL H H 8.009 0.001 1 1035 115 115 VAL HA H 3.972 0.02 1 1036 115 115 VAL HB H 2.035 0.02 1 1037 115 115 VAL HG1 H 0.877 0.001 1 1038 115 115 VAL HG2 H 0.87 0.02 1 1039 115 115 VAL CA C 63.129 0.001 1 1040 115 115 VAL CB C 32.452 0.005 1 1041 115 115 VAL CG1 C 21.201 0.01 1 1042 115 115 VAL CG2 C 20.642 0.001 1 1043 115 115 VAL N N 119.495 0.004 1 1044 116 116 LYS H H 8.385 0.001 1 1045 116 116 LYS HA H 4.185 0.02 1 1046 116 116 LYS HB2 H 1.756 0.019 1 1047 116 116 LYS HB3 H 1.756 0.019 1 1048 116 116 LYS HG2 H 1.415 0.006 1 1049 116 116 LYS HG3 H 1.329 0.02 1 1050 116 116 LYS HD2 H 1.602 0.001 1 1051 116 116 LYS HD3 H 1.602 0.001 1 1052 116 116 LYS HE2 H 2.912 0.02 1 1053 116 116 LYS HE3 H 2.912 0.02 1 1054 116 116 LYS CA C 57.112 0.001 1 1055 116 116 LYS CB C 32.471 0.005 1 1056 116 116 LYS CG C 25.076 0.05 1 1057 116 116 LYS CD C 29.138 0.032 1 1058 116 116 LYS CE C 42.12 0.2 1 1059 116 116 LYS N N 122.479 0.012 1 1060 117 117 GLY H H 8.113 0.004 1 1061 117 117 GLY HA2 H 3.853 0.001 1 1062 117 117 GLY HA3 H 3.853 0.001 1 1063 117 117 GLY CA C 45.571 0.019 1 1064 117 117 GLY N N 109.408 0.019 1 1065 118 118 PHE H H 7.917 0.001 1 1066 118 118 PHE HA H 4.221 0.004 1 1067 118 118 PHE HB2 H 2.841 0.001 1 1068 118 118 PHE HB3 H 2.841 0.001 1 1069 118 118 PHE HD1 H 6.739 0.02 1 1070 118 118 PHE HD2 H 6.739 0.02 1 1071 118 118 PHE CA C 59.359 0.035 1 1072 118 118 PHE CB C 39.566 0.034 1 1073 118 118 PHE CD1 C 131.783 0.2 1 1074 118 118 PHE CD2 C 131.783 0.2 1 1075 118 118 PHE N N 119.985 0.009 1 1076 119 119 PHE H H 8.119 0.006 1 1077 119 119 PHE HA H 4.351 0.003 1 1078 119 119 PHE HB2 H 2.793 0.02 1 1079 119 119 PHE HB3 H 2.793 0.02 1 1080 119 119 PHE CA C 58.022 0.002 1 1081 119 119 PHE CB C 39.688 0.2 1 1082 119 119 PHE N N 120.142 0.013 1 1083 120 120 GLU H H 8.427 0.007 1 1084 120 120 GLU HA H 4.139 0.001 1 1085 120 120 GLU HB2 H 2.02 0.008 1 1086 120 120 GLU HB3 H 1.925 0.019 1 1087 120 120 GLU HG2 H 2.208 0.011 1 1088 120 120 GLU HG3 H 2.208 0.011 1 1089 120 120 GLU CA C 57.062 0.027 1 1090 120 120 GLU CB C 30.259 0.088 1 1091 120 120 GLU CG C 36.404 0.08 1 1092 120 120 GLU N N 121.285 0.096 1 1093 121 121 LYS H H 8.352 0.008 1 1094 121 121 LYS HA H 4.153 0.002 1 1095 121 121 LYS HB2 H 1.761 0.005 1 1096 121 121 LYS HB3 H 1.761 0.005 1 1097 121 121 LYS HG2 H 1.391 0.01 1 1098 121 121 LYS HG3 H 1.391 0.01 1 1099 121 121 LYS HD2 H 1.618 0.003 1 1100 121 121 LYS HD3 H 1.618 0.003 1 1101 121 121 LYS CA C 57.562 0.046 1 1102 121 121 LYS CB C 32.663 0.012 1 1103 121 121 LYS CG C 25.027 0.044 1 1104 121 121 LYS CD C 29.282 0.049 1 1105 121 121 LYS N N 120.483 0.025 1 1106 122 122 THR H H 7.676 0.004 1 1107 122 122 THR HA H 4.046 0.001 1 1108 122 122 THR HB H 4.01 0.002 1 1109 122 122 THR HG2 H 0.998 0.004 1 1110 122 122 THR CA C 62.144 0.015 1 1111 122 122 THR CB C 69.487 0.038 1 1112 122 122 THR CG2 C 21.669 0.022 1 1113 122 122 THR N N 111.391 0.044 1 1114 123 123 PHE H H 7.655 0.004 1 1115 123 123 PHE HA H 4.394 0.002 1 1116 123 123 PHE HB2 H 2.784 0.014 1 1117 123 123 PHE HB3 H 2.444 0.02 1 1118 123 123 PHE HD1 H 6.729 0.005 1 1119 123 123 PHE HD2 H 6.729 0.005 1 1120 123 123 PHE CA C 57.507 0.01 1 1121 123 123 PHE CB C 39.827 0.037 1 1122 123 123 PHE CD1 C 131.692 0.077 1 1123 123 123 PHE CD2 C 131.692 0.077 1 1124 123 123 PHE N N 121.222 0.048 1 1125 124 124 ALA H H 8.13 0.005 1 1126 124 124 ALA HA H 3.742 0.02 1 1127 124 124 ALA HB H 1.35 0.02 1 1128 124 124 ALA CA C 50.65 0.2 1 1129 124 124 ALA CB C 18.637 0.2 1 1130 124 124 ALA N N 127.1 0.05 1 1131 125 125 PRO HA H 4.214 0.02 1 1132 125 125 PRO HB2 H 2.286 0.003 1 1133 125 125 PRO HB3 H 1.971 0.015 1 1134 125 125 PRO HG2 H 2.061 0.007 1 1135 125 125 PRO HG3 H 1.844 0.005 1 1136 125 125 PRO HD2 H 3.759 0.001 1 1137 125 125 PRO HD3 H 3.759 0.001 1 1138 125 125 PRO CA C 65.837 0.2 1 1139 125 125 PRO CB C 31.85 0.061 1 1140 125 125 PRO CG C 27.885 0.073 1 1141 125 125 PRO CD C 50.655 0.2 1 1142 126 126 LEU H H 8.098 0.009 1 1143 126 126 LEU HA H 4.053 0.003 1 1144 126 126 LEU HB2 H 1.639 0.005 1 1145 126 126 LEU HB3 H 1.504 0.004 1 1146 126 126 LEU HG H 1.533 0.005 1 1147 126 126 LEU HD1 H 0.825 0.02 1 1148 126 126 LEU HD2 H 0.871 0.019 1 1149 126 126 LEU CA C 57.793 0.016 1 1150 126 126 LEU CB C 41.632 0.05 1 1151 126 126 LEU CG C 27.202 0.076 1 1152 126 126 LEU CD1 C 24.491 0.066 1 1153 126 126 LEU CD2 C 24.162 0.206 1 1154 126 126 LEU N N 118.336 0.054 1 1155 127 127 GLY H H 7.556 0.004 1 1156 127 127 GLY HA2 H 3.789 0.02 1 1157 127 127 GLY HA3 H 3.729 0.02 1 1158 127 127 GLY CA C 46.837 0.001 1 1159 127 127 GLY N N 105.537 0.037 1 1160 128 128 LEU H H 7.707 0.011 1 1161 128 128 LEU HA H 4 0.02 1 1162 128 128 LEU HB2 H 1.46 0.008 1 1163 128 128 LEU HB3 H 1.155 0.006 1 1164 128 128 LEU HG H 1.241 0.02 1 1165 128 128 LEU HD1 H 0.469 0.02 1 1166 128 128 LEU HD2 H 0.498 0.02 1 1167 128 128 LEU CA C 56.683 0.2 1 1168 128 128 LEU CB C 41.481 0.091 1 1169 128 128 LEU CG C 27.247 0.2 1 1170 128 128 LEU CD1 C 25.399 0.2 1 1171 128 128 LEU CD2 C 23.064 0.2 1 1172 128 128 LEU N N 121.311 0.043 1 1173 129 129 ARG H H 8.367 0.007 1 1174 129 129 ARG HA H 3.539 0.005 1 1175 129 129 ARG HB2 H 1.969 0.003 1 1176 129 129 ARG HB3 H 1.841 0.02 1 1177 129 129 ARG HG2 H 1.73 0.02 1 1178 129 129 ARG HG3 H 1.554 0.003 1 1179 129 129 ARG HD2 H 3.277 0.02 1 1180 129 129 ARG HD3 H 3.148 0.02 1 1181 129 129 ARG HE H 7.424 0.002 1 1182 129 129 ARG CA C 60.561 0.035 1 1183 129 129 ARG CB C 29.916 0.01 1 1184 129 129 ARG CG C 27.437 0.051 1 1185 129 129 ARG CD C 43.986 0.009 1 1186 129 129 ARG N N 120.926 0.06 1 1187 129 129 ARG NE N 85.791 0.026 1 1188 130 130 ARG H H 7.569 0.005 1 1189 130 130 ARG HA H 4.067 0.02 1 1190 130 130 ARG HB2 H 1.85 0.02 1 1191 130 130 ARG HB3 H 1.85 0.02 1 1192 130 130 ARG HG2 H 1.789 0.02 1 1193 130 130 ARG HG3 H 1.682 0.02 1 1194 130 130 ARG HD2 H 3.174 0.02 1 1195 130 130 ARG HD3 H 3.174 0.02 1 1196 130 130 ARG HE H 7.242 0.02 1 1197 130 130 ARG CA C 59.244 0.2 1 1198 130 130 ARG CB C 29.951 0.2 1 1199 130 130 ARG CG C 27.549 0.2 1 1200 130 130 ARG CD C 43.382 0.01 1 1201 130 130 ARG N N 115.972 0.016 1 1202 130 130 ARG NE N 84.804 0.2 1 1203 131 131 ILE H H 7.162 0.004 1 1204 131 131 ILE HA H 3.389 0.02 1 1205 131 131 ILE HB H 1.621 0.02 1 1206 131 131 ILE HG12 H 1.298 0.02 1 1207 131 131 ILE HG13 H -0.742 0.02 1 1208 131 131 ILE HG2 H 0.659 0.02 1 1209 131 131 ILE HD1 H 0.384 0.02 1 1210 131 131 ILE CA C 65.838 0.2 1 1211 131 131 ILE CB C 38.584 0.2 1 1212 131 131 ILE CG1 C 27.517 0.028 1 1213 131 131 ILE CG2 C 16.54 0.2 1 1214 131 131 ILE CD1 C 14.393 0.2 1 1215 131 131 ILE N N 121.841 0.02 1 1216 132 132 GLN H H 8.212 0.008 1 1217 132 132 GLN HA H 3.574 0.004 1 1218 132 132 GLN HB2 H 2.498 0.023 1 1219 132 132 GLN HB3 H 1.498 0.004 1 1220 132 132 GLN HG2 H 2.538 0.02 1 1221 132 132 GLN HG3 H 1.877 0.02 1 1222 132 132 GLN CA C 59.09 0.005 1 1223 132 132 GLN CB C 27.875 0.172 1 1224 132 132 GLN CG C 35.661 0.027 1 1225 132 132 GLN N N 116.809 0.058 1 1226 133 133 ASP H H 8.59 0.005 1 1227 133 133 ASP HA H 4.216 0.02 1 1228 133 133 ASP HB2 H 2.825 0.02 1 1229 133 133 ASP HB3 H 2.663 0.02 1 1230 133 133 ASP CA C 57.556 0.2 1 1231 133 133 ASP CB C 39.999 0.018 1 1232 133 133 ASP N N 118.66 0.024 1 1233 134 134 GLU H H 7.318 0.002 1 1234 134 134 GLU HA H 4.018 0.02 1 1235 134 134 GLU HB2 H 2.225 0.02 1 1236 134 134 GLU HB3 H 2.225 0.02 1 1237 134 134 GLU HG2 H 2.534 0.02 1 1238 134 134 GLU HG3 H 2.144 0.02 1 1239 134 134 GLU CA C 59.866 0.2 1 1240 134 134 GLU CB C 29.609 0.2 1 1241 134 134 GLU CG C 36.182 0.003 1 1242 134 134 GLU N N 121.085 0.008 1 1243 135 135 VAL H H 7.871 0.004 1 1244 135 135 VAL HA H 3.776 0.014 1 1245 135 135 VAL HB H 2.058 0.005 1 1246 135 135 VAL HG1 H 1.129 0.001 1 1247 135 135 VAL HG2 H 0.746 0.001 1 1248 135 135 VAL CA C 66.531 0.06 1 1249 135 135 VAL CB C 31.733 0.001 1 1250 135 135 VAL CG1 C 23.07 0.017 1 1251 135 135 VAL CG2 C 20.765 0.003 1 1252 135 135 VAL N N 120.292 0.017 1 1253 136 136 LEU H H 8.753 0.004 1 1254 136 136 LEU HA H 3.962 0.001 1 1255 136 136 LEU HB2 H 1.928 0.02 1 1256 136 136 LEU HB3 H 1.188 0.006 1 1257 136 136 LEU HG H 1.671 0.02 1 1258 136 136 LEU HD1 H 0.554 0.001 1 1259 136 136 LEU HD2 H 0.633 0.02 1 1260 136 136 LEU CA C 58.016 0.02 1 1261 136 136 LEU CB C 40.047 0.052 1 1262 136 136 LEU CG C 26.7 0.2 1 1263 136 136 LEU CD1 C 26.098 0.038 1 1264 136 136 LEU CD2 C 23.79 0.005 1 1265 136 136 LEU N N 118.587 0.019 1 1266 137 137 GLU H H 8.03 0.002 1 1267 137 137 GLU HA H 3.997 0.003 1 1268 137 137 GLU HB2 H 2.114 0.004 1 1269 137 137 GLU HB3 H 2.114 0.004 1 1270 137 137 GLU HG2 H 2.308 0.001 1 1271 137 137 GLU HG3 H 2.308 0.001 1 1272 137 137 GLU CA C 59.472 0.025 1 1273 137 137 GLU CB C 28.651 0.004 1 1274 137 137 GLU CG C 35.961 0.004 1 1275 137 137 GLU N N 120.909 0.011 1 1276 138 138 ASN H H 8.282 0.001 1 1277 138 138 ASN HA H 4.421 0.02 1 1278 138 138 ASN HB2 H 3.54 0.021 1 1279 138 138 ASN HB3 H 2.548 0.008 1 1280 138 138 ASN HD21 H 7.298 0.003 1 1281 138 138 ASN HD22 H 7.096 0.003 1 1282 138 138 ASN CA C 55.476 0.005 1 1283 138 138 ASN CB C 37.103 0.112 1 1284 138 138 ASN N N 120.092 0.009 1 1285 138 138 ASN ND2 N 110.041 0.039 1 1286 139 139 LEU H H 8.862 0.003 1 1287 139 139 LEU HA H 3.912 0.001 1 1288 139 139 LEU HB2 H 2.301 0.004 1 1289 139 139 LEU HB3 H 1.407 0.004 1 1290 139 139 LEU HG H 1.398 0.001 1 1291 139 139 LEU HD1 H 0.794 0.01 1 1292 139 139 LEU HD2 H 0.593 0.004 1 1293 139 139 LEU CA C 58.516 0.002 1 1294 139 139 LEU CB C 41.06 0.091 1 1295 139 139 LEU CG C 27.076 0.008 1 1296 139 139 LEU CD1 C 27.3 0.007 1 1297 139 139 LEU CD2 C 22.373 0.001 1 1298 139 139 LEU N N 124.432 0.025 1 1299 140 140 LYS H H 8.412 0.005 1 1300 140 140 LYS HA H 3.582 0.02 1 1301 140 140 LYS HB2 H 2.156 0.013 1 1302 140 140 LYS HB3 H 1.558 0.011 1 1303 140 140 LYS HG2 H 1.45 0.02 1 1304 140 140 LYS HG3 H 1.097 0.02 1 1305 140 140 LYS HD2 H 1.688 0.013 1 1306 140 140 LYS HD3 H 1.688 0.013 1 1307 140 140 LYS HE2 H 3.176 0.001 1 1308 140 140 LYS HE3 H 2.999 0.02 1 1309 140 140 LYS CA C 60.453 0.2 1 1310 140 140 LYS CB C 33.135 0.065 1 1311 140 140 LYS CG C 24.529 0.2 1 1312 140 140 LYS CD C 30.119 0.056 1 1313 140 140 LYS CE C 42.381 0.01 1 1314 140 140 LYS N N 120.631 0.034 1 1315 141 141 LYS H H 8.01 0.008 1 1316 141 141 LYS HA H 4.041 0.02 1 1317 141 141 LYS HB2 H 1.838 0.02 1 1318 141 141 LYS HB3 H 1.838 0.02 1 1319 141 141 LYS HG2 H 1.548 0.003 1 1320 141 141 LYS HG3 H 1.428 0.003 1 1321 141 141 LYS HD2 H 1.665 0.004 1 1322 141 141 LYS HD3 H 1.665 0.004 1 1323 141 141 LYS HE2 H 2.921 0.005 1 1324 141 141 LYS HE3 H 2.921 0.005 1 1325 141 141 LYS CA C 58.817 0.2 1 1326 141 141 LYS CB C 32.469 0.014 1 1327 141 141 LYS CG C 25.279 0.039 1 1328 141 141 LYS CD C 29.178 0.004 1 1329 141 141 LYS CE C 42.144 0.072 1 1330 141 141 LYS N N 116.428 0.033 1 1331 142 142 HIS H H 8.142 0.002 1 1332 142 142 HIS HA H 4 0.02 1 1333 142 142 HIS HB2 H 3.11 0.004 1 1334 142 142 HIS HB3 H 2.95 0.004 1 1335 142 142 HIS CA C 60.176 0.013 1 1336 142 142 HIS CB C 30.72 0.027 1 1337 142 142 HIS N N 118.647 0.019 1 1338 143 143 VAL H H 8.287 0.002 1 1339 143 143 VAL HA H 3.436 0.002 1 1340 143 143 VAL HB H 1.836 0.001 1 1341 143 143 VAL HG1 H 0.922 0.02 1 1342 143 143 VAL HG2 H 0.653 0.001 1 1343 143 143 VAL CA C 65.026 0.005 1 1344 143 143 VAL CB C 32.283 0.003 1 1345 143 143 VAL CG1 C 23.242 0.008 1 1346 143 143 VAL CG2 C 22.496 0.2 1 1347 143 143 VAL N N 116.177 0.01 1 1348 144 144 GLU H H 8.184 0.002 1 1349 144 144 GLU HA H 3.914 0.02 1 1350 144 144 GLU HB2 H 1.998 0.02 1 1351 144 144 GLU HB3 H 1.998 0.02 1 1352 144 144 GLU HG2 H 2.547 0.02 1 1353 144 144 GLU HG3 H 2.022 0.02 1 1354 144 144 GLU CA C 58.389 0.2 1 1355 144 144 GLU CB C 29.813 0.2 1 1356 144 144 GLU CG C 37.701 0.016 1 1357 144 144 GLU N N 117.023 0.008 1 1358 145 145 GLY H H 7.328 0.003 1 1359 145 145 GLY HA2 H 3.659 0.02 1 1360 145 145 GLY HA3 H 3.565 0.02 1 1361 145 145 GLY CA C 46.459 0.001 1 1362 145 145 GLY N N 112.238 0.014 1 stop_ save_