data_27426 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for mutant Hs MBD2 intrinsically disordered region ; _BMRB_accession_number 27426 _BMRB_flat_file_name bmr27426.str _Entry_type original _Submission_date 2018-03-15 _Accession_date 2018-03-15 _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 Williams David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 385 "13C chemical shifts" 335 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25426 'Wild-type MBD2 intrinsically disordered region' stop_ _Original_release_date 2018-03-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Disruption of the MBD2-NuRD complex but not MBD3-NuRD induces high levels of expression in human adult erythroid cells ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yu Xiaofei . . 2 Azzo Alexander . . 3 Bilinovich Stephanie . . 4 Kurita Ryo . . 5 Nakamura Yukio . . 6 Williams David . . 7 Ginder Gordon . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MBD2 mutant IDR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MBD2 mutant IDR' $MBD2(R286E-L287A) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MBD2(R286E-L287A) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MBD2(R286E-L287A) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GSDLNTTLPIRQTASIFKQP VTKVTNHPSNKVKSDPQRMN EQPRQLFWEKEAQGLSASDV TEQIIKTMELPKGLQGVGPG SNDETLLSAVASALHTSSAP ITGQVSAAVEKNPAVWLNTS Q ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASP 4 LEU 5 ASN 6 THR 7 THR 8 LEU 9 PRO 10 ILE 11 ARG 12 GLN 13 THR 14 ALA 15 SER 16 ILE 17 PHE 18 LYS 19 GLN 20 PRO 21 VAL 22 THR 23 LYS 24 VAL 25 THR 26 ASN 27 HIS 28 PRO 29 SER 30 ASN 31 LYS 32 VAL 33 LYS 34 SER 35 ASP 36 PRO 37 GLN 38 ARG 39 MET 40 ASN 41 GLU 42 GLN 43 PRO 44 ARG 45 GLN 46 LEU 47 PHE 48 TRP 49 GLU 50 LYS 51 GLU 52 ALA 53 GLN 54 GLY 55 LEU 56 SER 57 ALA 58 SER 59 ASP 60 VAL 61 THR 62 GLU 63 GLN 64 ILE 65 ILE 66 LYS 67 THR 68 MET 69 GLU 70 LEU 71 PRO 72 LYS 73 GLY 74 LEU 75 GLN 76 GLY 77 VAL 78 GLY 79 PRO 80 GLY 81 SER 82 ASN 83 ASP 84 GLU 85 THR 86 LEU 87 LEU 88 SER 89 ALA 90 VAL 91 ALA 92 SER 93 ALA 94 LEU 95 HIS 96 THR 97 SER 98 SER 99 ALA 100 PRO 101 ILE 102 THR 103 GLY 104 GLN 105 VAL 106 SER 107 ALA 108 ALA 109 VAL 110 GLU 111 LYS 112 ASN 113 PRO 114 ALA 115 VAL 116 TRP 117 LEU 118 ASN 119 THR 120 SER 121 GLN 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 $MBD2(R286E-L287A) Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MBD2(R286E-L287A) 'recombinant technology' . Escherichia coli . pET32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MBD2(R286E-L287A) 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.03 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CcpNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MBD2 mutant IDR' _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 2 2 SER HA H 4.516 0.000 1 2 2 2 SER HB2 H 3.861 0.000 1 3 2 2 SER HB3 H 3.861 0.000 1 4 2 2 SER C C 174.061 0.000 1 5 2 2 SER CA C 58.299 0.025 1 6 2 2 SER CB C 63.907 0.031 1 7 3 3 ASP H H 8.537 0.001 1 8 3 3 ASP HA H 4.597 0.000 1 9 3 3 ASP HB2 H 2.713 0.000 2 10 3 3 ASP HB3 H 2.613 0.000 2 11 3 3 ASP C C 176.232 0.000 1 12 3 3 ASP CA C 54.333 0.029 1 13 3 3 ASP CB C 41.030 0.020 1 14 3 3 ASP N N 122.538 0.028 1 15 4 4 LEU H H 8.268 0.002 1 16 4 4 LEU HA H 4.308 0.000 1 17 4 4 LEU HB2 H 1.607 0.000 1 18 4 4 LEU HB3 H 1.607 0.000 1 19 4 4 LEU C C 177.330 0.000 1 20 4 4 LEU CA C 55.504 0.034 1 21 4 4 LEU CB C 42.189 0.037 1 22 4 4 LEU N N 122.518 0.014 1 23 5 5 ASN H H 8.487 0.001 1 24 5 5 ASN HA H 4.743 0.000 1 25 5 5 ASN HB2 H 2.790 0.000 2 26 5 5 ASN HB3 H 2.863 0.000 2 27 5 5 ASN C C 175.545 0.000 1 28 5 5 ASN CA C 53.516 0.003 1 29 5 5 ASN CB C 38.724 0.023 1 30 5 5 ASN N N 119.219 0.014 1 31 6 6 THR H H 8.069 0.002 1 32 6 6 THR HA H 4.378 0.000 1 33 6 6 THR HB H 4.277 0.000 1 34 6 6 THR C C 174.670 0.000 1 35 6 6 THR CA C 61.988 0.014 1 36 6 6 THR CB C 69.628 0.001 1 37 6 6 THR N N 114.087 0.020 1 38 7 7 THR H H 8.144 0.001 1 39 7 7 THR HB H 4.176 0.000 1 40 7 7 THR C C 174.233 0.000 1 41 7 7 THR CA C 61.993 0.009 1 42 7 7 THR CB C 69.770 0.025 1 43 7 7 THR N N 116.765 0.054 1 44 8 8 LEU H H 8.196 0.001 1 45 8 8 LEU CA C 53.129 0.000 1 46 8 8 LEU CB C 41.745 0.000 1 47 8 8 LEU N N 126.285 0.022 1 48 9 9 PRO HA H 4.433 0.000 1 49 9 9 PRO HB2 H 1.850 0.000 2 50 9 9 PRO HB3 H 2.252 0.000 2 51 9 9 PRO C C 176.811 0.000 1 52 9 9 PRO CA C 63.012 0.013 1 53 9 9 PRO CB C 31.903 0.000 1 54 10 10 ILE H H 8.163 0.001 1 55 10 10 ILE HA H 4.088 0.000 1 56 10 10 ILE HB H 1.821 0.000 1 57 10 10 ILE C C 176.406 0.000 1 58 10 10 ILE CA C 61.239 0.029 1 59 10 10 ILE CB C 38.677 0.008 1 60 10 10 ILE N N 121.143 0.011 1 61 11 11 ARG H H 8.397 0.001 1 62 11 11 ARG HA H 4.350 0.000 1 63 11 11 ARG HB2 H 1.757 0.000 2 64 11 11 ARG HB3 H 1.810 0.000 2 65 11 11 ARG C C 176.080 0.000 1 66 11 11 ARG CA C 55.938 0.058 1 67 11 11 ARG CB C 30.812 0.033 1 68 11 11 ARG N N 125.200 0.016 1 69 12 12 GLN H H 8.491 0.001 1 70 12 12 GLN HA H 4.399 0.000 1 71 12 12 GLN HB2 H 2.103 0.000 2 72 12 12 GLN HB3 H 1.978 0.000 2 73 12 12 GLN C C 176.111 0.000 1 74 12 12 GLN CA C 55.867 0.009 1 75 12 12 GLN CB C 29.548 0.031 1 76 12 12 GLN N N 122.418 0.010 1 77 13 13 THR H H 8.238 0.001 1 78 13 13 THR HA H 4.310 0.000 1 79 13 13 THR HB H 4.206 0.000 1 80 13 13 THR CA C 61.926 0.036 1 81 13 13 THR CB C 69.874 0.010 1 82 13 13 THR N N 116.008 0.011 1 83 14 14 ALA H H 8.364 0.001 1 84 14 14 ALA HA H 4.358 0.000 1 85 14 14 ALA HB H 1.401 0.000 1 86 14 14 ALA C C 177.719 0.000 1 87 14 14 ALA CA C 52.565 0.028 1 88 14 14 ALA CB C 19.346 0.036 1 89 14 14 ALA N N 126.417 0.062 1 90 15 15 SER H H 8.304 0.001 1 91 15 15 SER HA H 4.408 0.000 1 92 15 15 SER HB2 H 3.807 0.000 1 93 15 15 SER HB3 H 3.807 0.000 1 94 15 15 SER C C 174.541 0.000 1 95 15 15 SER CA C 58.374 0.033 1 96 15 15 SER CB C 63.742 0.018 1 97 15 15 SER N N 115.426 0.014 1 98 16 16 ILE H H 8.007 0.001 1 99 16 16 ILE HA H 4.143 0.000 1 100 16 16 ILE HB H 1.782 0.000 1 101 16 16 ILE C C 175.796 0.000 1 102 16 16 ILE CA C 61.233 0.046 1 103 16 16 ILE CB C 38.703 0.010 1 104 16 16 ILE N N 121.840 0.024 1 105 17 17 PHE H H 8.220 0.001 1 106 17 17 PHE HA H 4.609 0.000 1 107 17 17 PHE HB2 H 2.974 0.000 2 108 17 17 PHE HB3 H 3.096 0.000 2 109 17 17 PHE C C 175.240 0.000 1 110 17 17 PHE CA C 57.617 0.023 1 111 17 17 PHE CB C 39.593 0.023 1 112 17 17 PHE N N 124.144 0.039 1 113 18 18 LYS H H 8.101 0.001 1 114 18 18 LYS HA H 4.271 0.000 1 115 18 18 LYS HB2 H 1.632 0.000 2 116 18 18 LYS HB3 H 1.728 0.000 2 117 18 18 LYS C C 175.569 0.000 1 118 18 18 LYS CA C 55.696 0.020 1 119 18 18 LYS CB C 33.208 0.045 1 120 18 18 LYS N N 124.134 0.033 1 121 19 19 GLN H H 8.310 0.001 1 122 19 19 GLN CA C 53.736 0.025 1 123 19 19 GLN CB C 28.764 0.000 1 124 19 19 GLN N N 123.214 0.037 1 125 20 20 PRO HA H 4.447 0.000 1 126 20 20 PRO HB2 H 2.279 0.000 2 127 20 20 PRO HB3 H 1.880 0.000 2 128 20 20 PRO C C 176.773 0.000 1 129 20 20 PRO CA C 63.014 0.000 1 130 20 20 PRO CB C 32.141 0.000 1 131 21 21 VAL H H 8.308 0.002 1 132 21 21 VAL HA H 4.130 0.000 1 133 21 21 VAL HB H 2.056 0.000 1 134 21 21 VAL C C 176.447 0.000 1 135 21 21 VAL CA C 62.386 0.005 1 136 21 21 VAL CB C 32.689 0.031 1 137 21 21 VAL N N 120.825 0.022 1 138 22 22 THR H H 8.232 0.002 1 139 22 22 THR HA H 4.324 0.000 1 140 22 22 THR HB H 4.134 0.000 1 141 22 22 THR C C 174.082 0.000 1 142 22 22 THR CA C 61.742 0.011 1 143 22 22 THR CB C 69.896 0.003 1 144 22 22 THR N N 119.013 0.028 1 145 23 23 LYS H H 8.366 0.001 1 146 23 23 LYS HA H 4.361 0.000 1 147 23 23 LYS HB2 H 1.724 0.000 2 148 23 23 LYS HB3 H 1.793 0.000 2 149 23 23 LYS CA C 56.165 0.001 1 150 23 23 LYS CB C 33.175 0.022 1 151 23 23 LYS N N 124.693 0.037 1 152 24 24 VAL H H 8.279 0.002 1 153 24 24 VAL HA H 4.159 0.000 1 154 24 24 VAL HB H 2.041 0.000 1 155 24 24 VAL C C 176.256 0.000 1 156 24 24 VAL CA C 62.261 0.028 1 157 24 24 VAL CB C 32.747 0.046 1 158 24 24 VAL N N 122.535 0.069 1 159 25 25 THR H H 8.296 0.001 1 160 25 25 THR HA H 4.116 0.000 1 161 25 25 THR C C 173.874 0.000 1 162 25 25 THR CA C 61.603 0.009 1 163 25 25 THR CB C 69.827 0.035 1 164 25 25 THR N N 118.552 0.041 1 165 26 26 ASN H H 8.413 0.001 1 166 26 26 ASN CA C 52.926 0.000 1 167 26 26 ASN CB C 38.965 0.000 1 168 26 26 ASN N N 121.469 0.014 1 169 28 28 PRO HA H 4.439 0.000 1 170 28 28 PRO HB2 H 1.936 0.000 2 171 28 28 PRO HB3 H 2.289 0.000 2 172 28 28 PRO C C 177.071 0.000 1 173 28 28 PRO CA C 63.415 0.055 1 174 28 28 PRO CB C 32.140 0.000 1 175 29 29 SER H H 8.673 0.001 1 176 29 29 SER CA C 58.477 0.017 1 177 29 29 SER CB C 63.872 0.000 1 178 29 29 SER N N 116.305 0.004 1 179 30 30 ASN HA H 4.701 0.000 1 180 30 30 ASN HB2 H 2.806 0.000 1 181 30 30 ASN HB3 H 2.806 0.000 1 182 30 30 ASN C C 175.111 0.000 1 183 30 30 ASN CA C 53.252 0.014 1 184 30 30 ASN CB C 38.746 0.010 1 185 31 31 LYS H H 8.223 0.001 1 186 31 31 LYS HA H 4.319 0.000 1 187 31 31 LYS HB2 H 1.711 0.000 2 188 31 31 LYS HB3 H 1.816 0.000 2 189 31 31 LYS C C 176.458 0.000 1 190 31 31 LYS CA C 56.392 0.005 1 191 31 31 LYS CB C 32.961 0.000 1 192 31 31 LYS N N 121.636 0.026 1 193 32 32 VAL H H 8.101 0.000 1 194 32 32 VAL HA H 4.081 0.000 1 195 32 32 VAL HB H 2.055 0.000 1 196 32 32 VAL C C 176.088 0.000 1 197 32 32 VAL CA C 62.317 0.028 1 198 32 32 VAL CB C 32.746 0.033 1 199 32 32 VAL N N 121.460 0.008 1 200 33 33 LYS H H 8.404 0.001 1 201 33 33 LYS HA H 4.333 0.000 1 202 33 33 LYS HB2 H 1.740 0.000 2 203 33 33 LYS HB3 H 1.822 0.000 2 204 33 33 LYS C C 176.296 0.000 1 205 33 33 LYS CA C 56.305 0.037 1 206 33 33 LYS CB C 33.078 0.034 1 207 33 33 LYS N N 125.481 0.023 1 208 34 34 SER H H 8.305 0.001 1 209 34 34 SER HA H 4.424 0.000 1 210 34 34 SER HB2 H 3.811 0.000 1 211 34 34 SER HB3 H 3.811 0.000 1 212 34 34 SER C C 173.708 0.000 1 213 34 34 SER CA C 58.029 0.013 1 214 34 34 SER CB C 63.974 0.026 1 215 34 34 SER N N 117.647 0.028 1 216 35 35 ASP H H 8.392 0.001 1 217 35 35 ASP CA C 52.388 0.000 1 218 35 35 ASP CB C 41.156 0.000 1 219 35 35 ASP N N 123.716 0.018 1 220 36 36 PRO HA H 4.386 0.000 1 221 36 36 PRO HB2 H 2.303 0.000 2 222 36 36 PRO HB3 H 1.933 0.000 2 223 36 36 PRO C C 177.352 0.000 1 224 36 36 PRO CA C 63.811 0.011 1 225 36 36 PRO CB C 32.113 0.000 1 226 37 37 GLN H H 8.446 0.001 1 227 37 37 GLN HA H 4.250 0.000 1 228 37 37 GLN HB2 H 2.014 0.000 2 229 37 37 GLN HB3 H 2.111 0.000 2 230 37 37 GLN C C 176.304 0.000 1 231 37 37 GLN CA C 56.277 0.027 1 232 37 37 GLN CB C 29.149 0.033 1 233 37 37 GLN N N 118.834 0.013 1 234 38 38 ARG H H 8.136 0.001 1 235 38 38 ARG HA H 4.247 0.000 1 236 38 38 ARG HB2 H 1.746 0.000 1 237 38 38 ARG HB3 H 1.746 0.000 1 238 38 38 ARG CA C 56.169 0.016 1 239 38 38 ARG CB C 30.507 0.013 1 240 38 38 ARG N N 121.144 0.028 1 241 39 39 MET H H 8.326 0.001 1 242 39 39 MET HA H 4.417 0.000 1 243 39 39 MET HB2 H 2.062 0.000 1 244 39 39 MET HB3 H 2.062 0.000 1 245 39 39 MET C C 176.184 0.000 1 246 39 39 MET CA C 55.850 0.000 1 247 39 39 MET CB C 32.694 0.000 1 248 39 39 MET N N 121.282 0.002 1 249 40 40 ASN H H 8.471 0.006 1 250 40 40 ASN HA H 4.661 0.000 1 251 40 40 ASN HB2 H 2.745 0.000 2 252 40 40 ASN HB3 H 2.831 0.000 2 253 40 40 ASN C C 174.989 0.000 1 254 40 40 ASN CA C 53.504 0.012 1 255 40 40 ASN CB C 38.717 0.025 1 256 40 40 ASN N N 119.060 0.063 1 257 41 41 GLU H H 8.202 0.001 1 258 41 41 GLU HA H 4.281 0.000 1 259 41 41 GLU HB2 H 1.923 0.000 2 260 41 41 GLU HB3 H 2.030 0.000 2 261 41 41 GLU C C 176.153 0.000 1 262 41 41 GLU CA C 56.432 0.030 1 263 41 41 GLU CB C 30.438 0.024 1 264 41 41 GLU N N 120.561 0.025 1 265 42 42 GLN H H 8.354 0.003 1 266 42 42 GLN CA C 53.796 0.006 1 267 42 42 GLN CB C 28.763 0.000 1 268 42 42 GLN N N 122.343 0.033 1 269 43 43 PRO HA H 4.393 0.000 1 270 43 43 PRO HB2 H 2.281 0.000 2 271 43 43 PRO HB3 H 1.864 0.000 2 272 43 43 PRO C C 176.882 0.000 1 273 43 43 PRO CA C 63.259 0.003 1 274 43 43 PRO CB C 32.030 0.065 1 275 44 44 ARG H H 8.411 0.001 1 276 44 44 ARG CA C 56.143 0.025 1 277 44 44 ARG CB C 30.834 0.000 1 278 44 44 ARG N N 121.365 0.026 1 279 45 45 GLN HA H 4.218 0.000 1 280 45 45 GLN HB2 H 1.918 0.000 1 281 45 45 GLN HB3 H 1.918 0.000 1 282 45 45 GLN C C 175.567 0.000 1 283 45 45 GLN CA C 55.823 0.008 1 284 45 45 GLN CB C 29.448 0.000 1 285 46 46 LEU H H 8.206 0.001 1 286 46 46 LEU HA H 4.201 0.000 1 287 46 46 LEU HB2 H 1.242 0.000 2 288 46 46 LEU HB3 H 1.432 0.000 2 289 46 46 LEU C C 177.060 0.000 1 290 46 46 LEU CA C 55.244 0.028 1 291 46 46 LEU CB C 42.249 0.013 1 292 46 46 LEU N N 123.167 0.033 1 293 47 47 PHE H H 8.091 0.001 1 294 47 47 PHE HA H 4.532 0.000 1 295 47 47 PHE HB2 H 3.033 0.000 2 296 47 47 PHE HB3 H 2.976 0.000 2 297 47 47 PHE C C 175.455 0.000 1 298 47 47 PHE CA C 57.902 0.014 1 299 47 47 PHE CB C 39.338 0.017 1 300 47 47 PHE N N 119.650 0.022 1 301 48 48 TRP H H 7.898 0.002 1 302 48 48 TRP HA H 4.579 0.000 1 303 48 48 TRP HB2 H 3.215 0.000 1 304 48 48 TRP HB3 H 3.215 0.000 1 305 48 48 TRP C C 176.186 0.000 1 306 48 48 TRP CA C 57.427 0.013 1 307 48 48 TRP CB C 29.545 0.036 1 308 48 48 TRP N N 121.737 0.019 1 309 49 49 GLU H H 8.171 0.001 1 310 49 49 GLU HA H 4.099 0.000 1 311 49 49 GLU HB2 H 1.925 0.000 2 312 49 49 GLU HB3 H 1.830 0.000 2 313 49 49 GLU C C 176.477 0.000 1 314 49 49 GLU CA C 57.019 0.037 1 315 49 49 GLU CB C 30.137 0.067 1 316 49 49 GLU N N 122.236 0.022 1 317 50 50 LYS H H 8.042 0.001 1 318 50 50 LYS HA H 4.136 0.000 1 319 50 50 LYS HB2 H 1.752 0.000 1 320 50 50 LYS HB3 H 1.752 0.000 1 321 50 50 LYS CA C 56.958 0.013 1 322 50 50 LYS CB C 32.855 0.027 1 323 50 50 LYS N N 121.132 0.010 1 324 51 51 GLU H H 8.341 0.001 1 325 51 51 GLU HA H 4.175 0.000 1 326 51 51 GLU HB2 H 2.041 0.000 2 327 51 51 GLU HB3 H 1.933 0.000 2 328 51 51 GLU C C 176.633 0.000 1 329 51 51 GLU CA C 56.979 0.021 1 330 51 51 GLU CB C 29.937 0.047 1 331 51 51 GLU N N 121.048 0.024 1 332 52 52 ALA H H 8.202 0.001 1 333 52 52 ALA HA H 4.248 0.000 1 334 52 52 ALA HB H 1.362 0.000 1 335 52 52 ALA C C 177.831 0.000 1 336 52 52 ALA CA C 52.769 0.032 1 337 52 52 ALA CB C 19.035 0.043 1 338 52 52 ALA N N 124.307 0.014 1 339 53 53 GLN H H 8.212 0.001 1 340 53 53 GLN HA H 4.277 0.000 1 341 53 53 GLN HB2 H 1.984 0.000 2 342 53 53 GLN HB3 H 2.113 0.000 2 343 53 53 GLN C C 176.561 0.000 1 344 53 53 GLN CA C 56.076 0.026 1 345 53 53 GLN CB C 29.444 0.033 1 346 53 53 GLN N N 118.862 0.019 1 347 54 54 GLY H H 8.316 0.001 1 348 54 54 GLY HA2 H 3.928 0.000 1 349 54 54 GLY HA3 H 3.928 0.000 1 350 54 54 GLY C C 174.139 0.000 1 351 54 54 GLY CA C 45.373 0.010 1 352 54 54 GLY N N 109.459 0.011 1 353 55 55 LEU H H 8.076 0.001 1 354 55 55 LEU HA H 4.389 0.000 1 355 55 55 LEU HB2 H 1.607 0.000 1 356 55 55 LEU HB3 H 1.607 0.000 1 357 55 55 LEU C C 177.553 0.000 1 358 55 55 LEU CA C 55.163 0.022 1 359 55 55 LEU CB C 42.492 0.065 1 360 55 55 LEU N N 121.545 0.011 1 361 56 56 SER H H 8.427 0.002 1 362 56 56 SER HA H 4.467 0.000 1 363 56 56 SER HB2 H 3.871 0.000 1 364 56 56 SER HB3 H 3.871 0.000 1 365 56 56 SER C C 174.433 0.000 1 366 56 56 SER CA C 58.087 0.012 1 367 56 56 SER CB C 64.052 0.027 1 368 56 56 SER N N 116.816 0.008 1 369 57 57 ALA H H 8.411 0.002 1 370 57 57 ALA HA H 4.329 0.000 1 371 57 57 ALA HB H 1.401 0.000 1 372 57 57 ALA C C 177.989 0.000 1 373 57 57 ALA CA C 52.920 0.024 1 374 57 57 ALA CB C 19.148 0.034 1 375 57 57 ALA N N 126.084 0.021 1 376 58 58 SER H H 8.236 0.001 1 377 58 58 SER HA H 4.416 0.000 1 378 58 58 SER HB2 H 3.845 0.000 1 379 58 58 SER HB3 H 3.845 0.000 1 380 58 58 SER C C 174.382 0.000 1 381 58 58 SER CA C 58.673 0.022 1 382 58 58 SER CB C 63.796 0.028 1 383 58 58 SER N N 114.243 0.008 1 384 59 59 ASP H H 8.254 0.002 1 385 59 59 ASP HA H 4.626 0.000 1 386 59 59 ASP HB2 H 2.689 0.000 1 387 59 59 ASP HB3 H 2.689 0.000 1 388 59 59 ASP C C 176.544 0.000 1 389 59 59 ASP CA C 54.585 0.036 1 390 59 59 ASP CB C 41.176 0.032 1 391 59 59 ASP N N 122.257 0.017 1 392 60 60 VAL H H 8.039 0.001 1 393 60 60 VAL HA H 4.138 0.000 1 394 60 60 VAL HB H 2.142 0.000 1 395 60 60 VAL C C 176.615 0.000 1 396 60 60 VAL CA C 62.769 0.055 1 397 60 60 VAL CB C 32.476 0.024 1 398 60 60 VAL N N 119.720 0.039 1 399 61 61 THR H H 8.145 0.002 1 400 61 61 THR HA H 4.232 0.000 1 401 61 61 THR C C 174.835 0.000 1 402 61 61 THR CA C 62.666 0.019 1 403 61 61 THR CB C 69.742 0.006 1 404 61 61 THR N N 117.185 0.009 1 405 62 62 GLU H H 8.317 0.001 1 406 62 62 GLU HA H 4.231 0.000 1 407 62 62 GLU HB2 H 2.029 0.000 1 408 62 62 GLU HB3 H 2.029 0.000 1 409 62 62 GLU C C 176.489 0.000 1 410 62 62 GLU CA C 57.024 0.036 1 411 62 62 GLU CB C 30.160 0.042 1 412 62 62 GLU N N 122.730 0.063 1 413 63 63 GLN H H 8.290 0.001 1 414 63 63 GLN HA H 4.268 0.000 1 415 63 63 GLN HB2 H 2.064 0.000 2 416 63 63 GLN HB3 H 1.972 0.000 2 417 63 63 GLN C C 176.129 0.000 1 418 63 63 GLN CA C 56.182 0.021 1 419 63 63 GLN CB C 29.228 0.047 1 420 63 63 GLN N N 120.909 0.048 1 421 64 64 ILE H H 8.126 0.002 1 422 64 64 ILE HA H 4.083 0.000 1 423 64 64 ILE HB H 1.847 0.000 1 424 64 64 ILE C C 176.480 0.000 1 425 64 64 ILE CA C 61.688 0.013 1 426 64 64 ILE CB C 38.464 0.017 1 427 64 64 ILE N N 122.312 0.013 1 428 65 65 ILE H H 8.215 0.001 1 429 65 65 ILE HA H 4.086 0.000 1 430 65 65 ILE HB H 1.848 0.000 1 431 65 65 ILE C C 176.430 0.000 1 432 65 65 ILE CA C 61.444 0.019 1 433 65 65 ILE CB C 38.246 0.018 1 434 65 65 ILE N N 124.905 0.024 1 435 66 66 LYS H H 8.354 0.001 1 436 66 66 LYS HA H 4.362 0.000 1 437 66 66 LYS HB2 H 1.741 0.000 2 438 66 66 LYS HB3 H 1.820 0.000 2 439 66 66 LYS C C 176.823 0.000 1 440 66 66 LYS CA C 56.503 0.023 1 441 66 66 LYS CB C 33.011 0.035 1 442 66 66 LYS N N 125.255 0.037 1 443 67 67 THR H H 8.108 0.001 1 444 67 67 THR HA H 4.470 0.000 1 445 67 67 THR HB H 4.220 0.000 1 446 67 67 THR C C 174.479 0.000 1 447 67 67 THR CA C 62.128 0.038 1 448 67 67 THR CB C 69.798 0.000 1 449 67 67 THR N N 115.295 0.030 1 450 68 68 MET H H 8.309 0.001 1 451 68 68 MET HA H 4.471 0.000 1 452 68 68 MET HB2 H 2.066 0.000 1 453 68 68 MET HB3 H 2.066 0.000 1 454 68 68 MET C C 175.779 0.000 1 455 68 68 MET CA C 55.655 0.000 1 456 68 68 MET CB C 33.027 0.000 1 457 68 68 MET N N 122.332 0.019 1 458 69 69 GLU H H 8.291 0.001 1 459 69 69 GLU HA H 4.297 0.000 1 460 69 69 GLU HB2 H 1.898 0.000 2 461 69 69 GLU HB3 H 2.004 0.000 2 462 69 69 GLU C C 175.998 0.000 1 463 69 69 GLU CA C 56.128 0.029 1 464 69 69 GLU CB C 30.464 0.044 1 465 69 69 GLU N N 122.247 0.026 1 466 70 70 LEU H H 8.303 0.001 1 467 70 70 LEU CA C 53.080 0.007 1 468 70 70 LEU CB C 41.603 0.000 1 469 70 70 LEU N N 125.154 0.019 1 470 71 71 PRO HA H 4.414 0.000 1 471 71 71 PRO HB2 H 2.303 0.000 2 472 71 71 PRO HB3 H 1.872 0.000 2 473 71 71 PRO C C 176.975 0.000 1 474 71 71 PRO CA C 63.070 0.010 1 475 71 71 PRO CB C 32.049 0.027 1 476 72 72 LYS H H 8.453 0.001 1 477 72 72 LYS HA H 4.256 0.000 1 478 72 72 LYS HB2 H 1.777 0.000 1 479 72 72 LYS HB3 H 1.777 0.000 1 480 72 72 LYS C C 177.437 0.000 1 481 72 72 LYS CA C 56.590 0.015 1 482 72 72 LYS CB C 33.027 0.036 1 483 72 72 LYS N N 121.783 0.027 1 484 73 73 GLY H H 8.412 0.001 1 485 73 73 GLY HA2 H 3.934 0.000 1 486 73 73 GLY HA3 H 3.934 0.000 1 487 73 73 GLY C C 174.156 0.000 1 488 73 73 GLY CA C 45.279 0.021 1 489 73 73 GLY N N 109.327 0.040 1 490 74 74 LEU H H 8.113 0.002 1 491 74 74 LEU HA H 4.358 0.000 1 492 74 74 LEU HB2 H 1.603 0.000 1 493 74 74 LEU HB3 H 1.603 0.000 1 494 74 74 LEU C C 177.427 0.000 1 495 74 74 LEU CA C 55.173 0.027 1 496 74 74 LEU CB C 42.386 0.027 1 497 74 74 LEU N N 121.535 0.011 1 498 75 75 GLN H H 8.378 0.001 1 499 75 75 GLN HA H 4.327 0.000 1 500 75 75 GLN HB2 H 2.008 0.000 2 501 75 75 GLN HB3 H 2.113 0.000 2 502 75 75 GLN C C 176.401 0.000 1 503 75 75 GLN CA C 56.001 0.019 1 504 75 75 GLN CB C 29.412 0.032 1 505 75 75 GLN N N 120.856 0.016 1 506 76 76 GLY H H 8.410 0.001 1 507 76 76 GLY HA2 H 3.954 0.000 1 508 76 76 GLY HA3 H 3.954 0.000 1 509 76 76 GLY C C 173.888 0.000 1 510 76 76 GLY CA C 45.307 0.019 1 511 76 76 GLY N N 110.187 0.038 1 512 77 77 VAL H H 7.956 0.001 1 513 77 77 VAL HA H 4.222 0.000 1 514 77 77 VAL HB H 2.111 0.000 1 515 77 77 VAL C C 176.363 0.000 1 516 77 77 VAL CA C 61.969 0.003 1 517 77 77 VAL CB C 32.900 0.003 1 518 77 77 VAL N N 118.309 0.012 1 519 78 78 GLY H H 8.380 0.000 1 520 78 78 GLY CA C 44.459 0.000 1 521 78 78 GLY N N 112.434 0.006 1 522 79 79 PRO HA H 4.443 0.000 1 523 79 79 PRO HB2 H 1.984 0.000 2 524 79 79 PRO HB3 H 2.275 0.000 2 525 79 79 PRO C C 177.759 0.000 1 526 79 79 PRO CA C 63.502 0.000 1 527 79 79 PRO CB C 32.082 0.039 1 528 80 80 GLY H H 8.590 0.001 1 529 80 80 GLY HA2 H 3.981 0.000 1 530 80 80 GLY HA3 H 3.981 0.000 1 531 80 80 GLY C C 174.320 0.000 1 532 80 80 GLY CA C 45.232 0.020 1 533 80 80 GLY N N 109.858 0.004 1 534 81 81 SER H H 8.168 0.001 1 535 81 81 SER HA H 4.442 0.000 1 536 81 81 SER HB2 H 3.850 0.000 1 537 81 81 SER HB3 H 3.850 0.000 1 538 81 81 SER C C 174.411 0.000 1 539 81 81 SER CA C 58.479 0.019 1 540 81 81 SER CB C 63.988 0.026 1 541 81 81 SER N N 115.416 0.014 1 542 82 82 ASN H H 8.552 0.001 1 543 82 82 ASN HA H 4.746 0.000 1 544 82 82 ASN HB2 H 2.758 0.000 2 545 82 82 ASN HB3 H 2.838 0.000 2 546 82 82 ASN C C 174.888 0.000 1 547 82 82 ASN CA C 53.370 0.033 1 548 82 82 ASN CB C 38.988 0.019 1 549 82 82 ASN N N 120.561 0.017 1 550 83 83 ASP H H 8.253 0.001 1 551 83 83 ASP HA H 4.574 0.000 1 552 83 83 ASP HB2 H 2.616 0.000 2 553 83 83 ASP HB3 H 2.728 0.000 2 554 83 83 ASP C C 176.702 0.000 1 555 83 83 ASP CA C 54.732 0.029 1 556 83 83 ASP CB C 41.019 0.018 1 557 83 83 ASP N N 120.542 0.024 1 558 84 84 GLU H H 8.538 0.002 1 559 84 84 GLU HA H 4.237 0.000 1 560 84 84 GLU HB2 H 1.987 0.000 2 561 84 84 GLU HB3 H 2.100 0.000 2 562 84 84 GLU C C 177.392 0.000 1 563 84 84 GLU CA C 57.549 0.022 1 564 84 84 GLU CB C 29.853 0.037 1 565 84 84 GLU N N 122.021 0.016 1 566 85 85 THR H H 8.267 0.001 1 567 85 85 THR HA H 4.209 0.000 1 568 85 85 THR C C 175.225 0.000 1 569 85 85 THR CA C 63.278 0.045 1 570 85 85 THR CB C 69.471 0.008 1 571 85 85 THR N N 114.837 0.022 1 572 86 86 LEU H H 8.012 0.001 1 573 86 86 LEU HA H 4.314 0.000 1 574 86 86 LEU HB2 H 1.612 0.000 2 575 86 86 LEU HB3 H 1.687 0.000 2 576 86 86 LEU C C 177.759 0.000 1 577 86 86 LEU CA C 55.809 0.028 1 578 86 86 LEU CB C 42.072 0.015 1 579 86 86 LEU N N 123.778 0.015 1 580 87 87 LEU H H 8.085 0.002 1 581 87 87 LEU HA H 4.305 0.000 1 582 87 87 LEU HB2 H 1.587 0.000 2 583 87 87 LEU HB3 H 1.683 0.000 2 584 87 87 LEU C C 177.963 0.000 1 585 87 87 LEU CA C 55.728 0.000 1 586 87 87 LEU CB C 42.106 0.000 1 587 87 87 LEU N N 121.638 0.023 1 588 88 88 SER H H 8.105 0.001 1 589 88 88 SER HA H 4.377 0.000 1 590 88 88 SER HB2 H 3.884 0.000 1 591 88 88 SER HB3 H 3.884 0.000 1 592 88 88 SER C C 174.770 0.000 1 593 88 88 SER CA C 58.794 0.016 1 594 88 88 SER CB C 63.640 0.022 1 595 88 88 SER N N 115.548 0.031 1 596 89 89 ALA H H 8.180 0.001 1 597 89 89 ALA HA H 4.331 0.000 1 598 89 89 ALA HB H 1.417 0.000 1 599 89 89 ALA C C 178.351 0.000 1 600 89 89 ALA CA C 53.111 0.032 1 601 89 89 ALA CB C 19.015 0.000 1 602 89 89 ALA N N 125.754 0.011 1 603 90 90 VAL H H 7.938 0.001 1 604 90 90 VAL HA H 4.012 0.000 1 605 90 90 VAL HB H 2.090 0.000 1 606 90 90 VAL C C 176.553 0.000 1 607 90 90 VAL CA C 62.958 0.012 1 608 90 90 VAL CB C 32.490 0.010 1 609 90 90 VAL N N 118.477 0.012 1 610 91 91 ALA H H 8.225 0.001 1 611 91 91 ALA HA H 4.279 0.000 1 612 91 91 ALA HB H 1.412 0.000 1 613 91 91 ALA C C 178.376 0.000 1 614 91 91 ALA CA C 53.164 0.025 1 615 91 91 ALA CB C 18.932 0.038 1 616 91 91 ALA N N 126.326 0.034 1 617 92 92 SER H H 8.175 0.001 1 618 92 92 SER HA H 4.351 0.000 1 619 92 92 SER HB2 H 3.878 0.000 1 620 92 92 SER HB3 H 3.878 0.000 1 621 92 92 SER C C 174.768 0.000 1 622 92 92 SER CA C 58.855 0.007 1 623 92 92 SER CB C 63.681 0.019 1 624 92 92 SER N N 114.386 0.031 1 625 93 93 ALA H H 8.136 0.001 1 626 93 93 ALA HA H 4.303 0.000 1 627 93 93 ALA HB H 1.382 0.000 1 628 93 93 ALA C C 177.758 0.000 1 629 93 93 ALA CA C 52.726 0.012 1 630 93 93 ALA CB C 19.010 0.035 1 631 93 93 ALA N N 125.404 0.019 1 632 94 94 LEU H H 7.979 0.001 1 633 94 94 LEU HA H 4.255 0.000 1 634 94 94 LEU HB2 H 1.480 0.000 2 635 94 94 LEU HB3 H 1.583 0.000 2 636 94 94 LEU C C 177.349 0.000 1 637 94 94 LEU CA C 55.407 0.043 1 638 94 94 LEU CB C 42.318 0.016 1 639 94 94 LEU N N 119.925 0.016 1 640 95 95 HIS H H 8.314 0.003 1 641 95 95 HIS HA H 4.753 0.000 1 642 95 95 HIS HB2 H 3.161 0.000 2 643 95 95 HIS HB3 H 3.262 0.000 2 644 95 95 HIS C C 174.924 0.000 1 645 95 95 HIS CA C 55.576 0.000 1 646 95 95 HIS CB C 29.421 0.043 1 647 95 95 HIS N N 119.054 0.033 1 648 96 96 THR H H 8.113 0.002 1 649 96 96 THR HA H 4.382 0.000 1 650 96 96 THR HB H 4.230 0.000 1 651 96 96 THR C C 174.501 0.000 1 652 96 96 THR CA C 61.826 0.011 1 653 96 96 THR CB C 69.907 0.000 1 654 96 96 THR N N 115.199 0.030 1 655 97 97 SER H H 8.400 0.001 1 656 97 97 SER HA H 4.525 0.000 1 657 97 97 SER HB2 H 3.895 0.000 1 658 97 97 SER HB3 H 3.895 0.000 1 659 97 97 SER C C 174.458 0.000 1 660 97 97 SER CA C 58.313 0.020 1 661 97 97 SER CB C 63.952 0.039 1 662 97 97 SER N N 117.998 0.030 1 663 98 98 SER H H 8.345 0.001 1 664 98 98 SER HA H 4.479 0.000 1 665 98 98 SER HB2 H 3.856 0.000 1 666 98 98 SER HB3 H 3.856 0.000 1 667 98 98 SER C C 173.674 0.000 1 668 98 98 SER CA C 58.150 0.022 1 669 98 98 SER CB C 63.950 0.023 1 670 98 98 SER N N 117.935 0.010 1 671 99 99 ALA H H 8.230 0.001 1 672 99 99 ALA CA C 50.608 0.008 1 673 99 99 ALA CB C 18.148 0.000 1 674 99 99 ALA N N 127.064 0.015 1 675 100 100 PRO HA H 4.440 0.000 1 676 100 100 PRO HB2 H 1.863 0.000 2 677 100 100 PRO HB3 H 2.258 0.000 2 678 100 100 PRO C C 176.969 0.000 1 679 100 100 PRO CA C 62.969 0.021 1 680 100 100 PRO CB C 31.983 0.000 1 681 101 101 ILE H H 8.332 0.002 1 682 101 101 ILE HA H 4.201 0.000 1 683 101 101 ILE HB H 1.868 0.000 1 684 101 101 ILE C C 176.678 0.000 1 685 101 101 ILE CA C 61.235 0.033 1 686 101 101 ILE CB C 38.591 0.017 1 687 101 101 ILE N N 121.235 0.051 1 688 102 102 THR H H 8.170 0.001 1 689 102 102 THR HA H 4.351 0.000 1 690 102 102 THR HB H 4.206 0.000 1 691 102 102 THR C C 174.991 0.000 1 692 102 102 THR CA C 61.940 0.016 1 693 102 102 THR CB C 69.899 0.009 1 694 102 102 THR N N 117.893 0.025 1 695 103 103 GLY H H 8.402 0.001 1 696 103 103 GLY HA2 H 3.960 0.000 1 697 103 103 GLY HA3 H 3.960 0.000 1 698 103 103 GLY C C 173.902 0.000 1 699 103 103 GLY CA C 45.236 0.023 1 700 103 103 GLY N N 111.099 0.047 1 701 104 104 GLN H H 8.225 0.001 1 702 104 104 GLN HA H 4.368 0.000 1 703 104 104 GLN HB2 H 1.959 0.000 2 704 104 104 GLN HB3 H 2.070 0.000 2 705 104 104 GLN C C 176.095 0.000 1 706 104 104 GLN CA C 55.721 0.017 1 707 104 104 GLN CB C 29.597 0.040 1 708 104 104 GLN N N 120.031 0.017 1 709 105 105 VAL H H 8.289 0.002 1 710 105 105 VAL HA H 4.145 0.000 1 711 105 105 VAL HB H 2.070 0.000 1 712 105 105 VAL C C 176.211 0.000 1 713 105 105 VAL CA C 62.309 0.013 1 714 105 105 VAL CB C 32.791 0.041 1 715 105 105 VAL N N 121.926 0.054 1 716 106 106 SER H H 8.405 0.001 1 717 106 106 SER HA H 4.437 0.000 1 718 106 106 SER HB2 H 3.844 0.000 1 719 106 106 SER HB3 H 3.844 0.000 1 720 106 106 SER C C 174.194 0.000 1 721 106 106 SER CA C 58.174 0.018 1 722 106 106 SER CB C 63.921 0.039 1 723 106 106 SER N N 119.737 0.028 1 724 107 107 ALA H H 8.360 0.002 1 725 107 107 ALA HA H 4.311 0.000 1 726 107 107 ALA HB H 1.376 0.000 1 727 107 107 ALA C C 177.314 0.000 1 728 107 107 ALA CA C 52.443 0.030 1 729 107 107 ALA CB C 19.286 0.018 1 730 107 107 ALA N N 126.406 0.011 1 731 108 108 ALA H H 8.222 0.001 1 732 108 108 ALA HA H 4.303 0.000 1 733 108 108 ALA HB H 1.356 0.000 1 734 108 108 ALA C C 177.740 0.000 1 735 108 108 ALA CA C 52.441 0.015 1 736 108 108 ALA CB C 19.088 0.000 1 737 108 108 ALA N N 123.412 0.018 1 738 109 109 VAL H H 8.025 0.001 1 739 109 109 VAL HA H 4.064 0.000 1 740 109 109 VAL HB H 2.051 0.000 1 741 109 109 VAL C C 176.223 0.000 1 742 109 109 VAL CA C 62.285 0.018 1 743 109 109 VAL CB C 32.749 0.019 1 744 109 109 VAL N N 119.339 0.017 1 745 110 110 GLU H H 8.433 0.001 1 746 110 110 GLU HA H 4.247 0.000 1 747 110 110 GLU HB2 H 1.923 0.000 2 748 110 110 GLU HB3 H 2.009 0.000 2 749 110 110 GLU C C 176.212 0.000 1 750 110 110 GLU CA C 56.490 0.006 1 751 110 110 GLU CB C 30.260 0.050 1 752 110 110 GLU N N 124.676 0.023 1 753 111 111 LYS H H 8.336 0.003 1 754 111 111 LYS HA H 4.256 0.000 1 755 111 111 LYS HB2 H 1.739 0.000 1 756 111 111 LYS HB3 H 1.739 0.000 1 757 111 111 LYS C C 175.954 0.000 1 758 111 111 LYS CA C 56.202 0.038 1 759 111 111 LYS CB C 32.993 0.031 1 760 111 111 LYS N N 122.586 0.022 1 761 112 112 ASN H H 8.478 0.001 1 762 112 112 ASN CA C 51.162 0.008 1 763 112 112 ASN CB C 38.838 0.000 1 764 112 112 ASN N N 120.782 0.018 1 765 113 113 PRO HA H 4.300 0.000 1 766 113 113 PRO HB2 H 2.232 0.000 2 767 113 113 PRO HB3 H 1.911 0.000 2 768 113 113 PRO C C 176.632 0.000 1 769 113 113 PRO CA C 63.436 0.010 1 770 113 113 PRO CB C 32.046 0.069 1 771 114 114 ALA H H 8.193 0.001 1 772 114 114 ALA HA H 4.171 0.000 1 773 114 114 ALA HB H 1.247 0.000 1 774 114 114 ALA C C 177.956 0.000 1 775 114 114 ALA CA C 52.667 0.018 1 776 114 114 ALA CB C 18.798 0.027 1 777 114 114 ALA N N 122.937 0.026 1 778 115 115 VAL H H 7.795 0.001 1 779 115 115 VAL HA H 4.023 0.000 1 780 115 115 VAL HB H 2.010 0.000 1 781 115 115 VAL C C 175.817 0.000 1 782 115 115 VAL CA C 62.430 0.043 1 783 115 115 VAL CB C 32.722 0.020 1 784 115 115 VAL N N 117.840 0.010 1 785 116 116 TRP H H 8.017 0.001 1 786 116 116 TRP HA H 4.684 0.000 1 787 116 116 TRP HB2 H 3.194 0.000 2 788 116 116 TRP HB3 H 3.270 0.000 2 789 116 116 TRP C C 175.786 0.000 1 790 116 116 TRP CA C 57.036 0.015 1 791 116 116 TRP CB C 29.445 0.030 1 792 116 116 TRP N N 123.747 0.015 1 793 117 117 LEU H H 7.884 0.002 1 794 117 117 LEU HA H 4.283 0.000 1 795 117 117 LEU HB2 H 1.478 0.000 1 796 117 117 LEU HB3 H 1.478 0.000 1 797 117 117 LEU C C 176.538 0.000 1 798 117 117 LEU CA C 54.885 0.025 1 799 117 117 LEU CB C 42.629 0.023 1 800 117 117 LEU N N 123.974 0.032 1 801 118 118 ASN H H 8.227 0.001 1 802 118 118 ASN HA H 4.626 0.000 1 803 118 118 ASN HB2 H 2.668 0.000 2 804 118 118 ASN HB3 H 2.827 0.000 2 805 118 118 ASN C C 175.426 0.000 1 806 118 118 ASN CA C 53.266 0.047 1 807 118 118 ASN CB C 38.652 0.011 1 808 118 118 ASN N N 119.540 0.037 1 809 119 119 THR H H 8.042 0.002 1 810 119 119 THR HA H 4.377 0.000 1 811 119 119 THR HB H 4.308 0.000 1 812 119 119 THR C C 174.578 0.000 1 813 119 119 THR CA C 61.702 0.002 1 814 119 119 THR CB C 69.712 0.028 1 815 119 119 THR N N 113.875 0.013 1 816 120 120 SER H H 8.289 0.001 1 817 120 120 SER HA H 4.484 0.000 1 818 120 120 SER HB2 H 3.871 0.000 1 819 120 120 SER HB3 H 3.871 0.000 1 820 120 120 SER C C 173.501 0.000 1 821 120 120 SER CA C 58.503 0.025 1 822 120 120 SER CB C 63.913 0.005 1 823 120 120 SER N N 118.342 0.028 1 824 121 121 GLN H H 7.996 0.001 1 825 121 121 GLN CA C 57.436 0.006 1 826 121 121 GLN CB C 30.392 0.000 1 827 121 121 GLN N N 126.940 0.009 1 stop_ save_