data_30070 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR Solution Structure of RPA3313 ; _BMRB_accession_number 30070 _BMRB_flat_file_name bmr30070.str _Entry_type original _Submission_date 2016-04-29 _Accession_date 2016-04-29 _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 Catazaro Jonathan . . 2 Lowe Austin J. . 3 Powers Robert . . 4 'Structural Genomics Consortium (SGC)' SGC . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 360 "13C chemical shifts" 246 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-24 update BMRB 'update entry citation' 2016-06-09 original author 'original release' stop_ _Original_release_date 2016-06-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR Solution Structure and Function of RPA3313: A Hypothetical Protein from R. palustris ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27802574 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Catazaro Jonathan . . 2 Lowe Austin J. . 3 Cerny Ronald L. . 4 Powers Robert . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 85 _Journal_issue 1 _Journal_ISSN 1097-0134 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 93 _Page_last 102 _Year 2017 _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 9887.637 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GMGKAYYDIVGSDNRWGIRH DDDPTGDYSSKEAAFEAACA AASNAIKFGHEVRITVPGND GSETNLGVITN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 ARG 15 -6 GLU 16 -5 ASN 17 -4 LEU 18 -3 TYR 19 -2 PHE 20 -1 GLN 21 0 GLY 22 1 MET 23 2 GLY 24 3 LYS 25 4 ALA 26 5 TYR 27 6 TYR 28 7 ASP 29 8 ILE 30 9 VAL 31 10 GLY 32 11 SER 33 12 ASP 34 13 ASN 35 14 ARG 36 15 TRP 37 16 GLY 38 17 ILE 39 18 ARG 40 19 HIS 41 20 ASP 42 21 ASP 43 22 ASP 44 23 PRO 45 24 THR 46 25 GLY 47 26 ASP 48 27 TYR 49 28 SER 50 29 SER 51 30 LYS 52 31 GLU 53 32 ALA 54 33 ALA 55 34 PHE 56 35 GLU 57 36 ALA 58 37 ALA 59 38 CYS 60 39 ALA 61 40 ALA 62 41 ALA 63 42 SER 64 43 ASN 65 44 ALA 66 45 ILE 67 46 LYS 68 47 PHE 69 48 GLY 70 49 HIS 71 50 GLU 72 51 VAL 73 52 ARG 74 53 ILE 75 54 THR 76 55 VAL 77 56 PRO 78 57 GLY 79 58 ASN 80 59 ASP 81 60 GLY 82 61 SER 83 62 GLU 84 63 THR 85 64 ASN 86 65 LEU 87 66 GLY 88 67 VAL 89 68 ILE 90 69 THR 91 70 ASN 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 a-proteobacteria 258594 Bacteria . Rhodopseudomonas 'Rhodopseudomonas palustris' 'ATCC BAA-98 / CGA009' RPA3313 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 '18 mM NA MES, 80 mM sodium chloride, 0.1 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM none MES 18 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium chloride' 80 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.41.1 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _Details '5mm QCI-P cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CC(CA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CA)NH' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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' 80 . mM pH 5.6 . 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 TSP H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N 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 22 MET H H 8.268 0.002 1 2 1 22 MET HA H 4.344 0.013 1 3 1 22 MET HB2 H 1.893 0.015 2 4 1 22 MET HB3 H 1.890 0.017 2 5 1 22 MET HG2 H 2.494 0.003 2 6 1 22 MET HG3 H 2.444 0.011 2 7 1 22 MET HE H 2.270 0.012 1 8 1 22 MET C C 174.131 0.015 1 9 1 22 MET CA C 52.698 0.004 1 10 1 22 MET CB C 30.085 0.001 1 11 1 22 MET CG C 29.202 0.0 1 12 1 22 MET CE C 26.297 . 1 13 1 22 MET N N 119.717 0.01 1 14 2 23 GLY H H 8.581 0.021 1 15 2 23 GLY HA2 H 3.689 0.024 2 16 2 23 GLY HA3 H 2.596 0.015 2 17 2 23 GLY C C 170.985 0.007 1 18 2 23 GLY CA C 42.509 0.009 1 19 2 23 GLY N N 110.506 0.018 1 20 3 24 LYS H H 7.996 0.009 1 21 3 24 LYS HA H 4.382 0.014 1 22 3 24 LYS HB2 H 1.092 0.005 2 23 3 24 LYS HB3 H 0.948 0.016 2 24 3 24 LYS HG2 H 1.214 0.009 2 25 3 24 LYS HG3 H 1.187 0.007 2 26 3 24 LYS HD2 H 1.519 0.003 2 27 3 24 LYS HD3 H 1.535 0.007 2 28 3 24 LYS HE2 H 3.009 . 2 29 3 24 LYS HE3 H 3.000 . 2 30 3 24 LYS HZ H 7.266 0.022 1 31 3 24 LYS C C 172.734 0.085 1 32 3 24 LYS CA C 53.044 0.022 1 33 3 24 LYS CB C 30.954 0.0 1 34 3 24 LYS CG C 25.040 0.0 1 35 3 24 LYS CD C 28.245 . 1 36 3 24 LYS CE C 42.515 . 1 37 3 24 LYS N N 120.623 0.009 1 38 4 25 ALA H H 9.125 0.018 1 39 4 25 ALA HA H 4.353 0.005 1 40 4 25 ALA HB H 1.233 0.011 1 41 4 25 ALA C C 170.375 0.038 1 42 4 25 ALA CA C 48.502 0.006 1 43 4 25 ALA CB C 16.839 0.002 1 44 4 25 ALA N N 128.232 0.01 1 45 5 26 TYR H H 8.462 0.005 1 46 5 26 TYR HA H 4.863 0.009 1 47 5 26 TYR HB2 H 2.974 0.009 2 48 5 26 TYR HB3 H 2.368 0.01 2 49 5 26 TYR HD1 H 6.688 0.046 1 50 5 26 TYR HD2 H 6.688 0.046 1 51 5 26 TYR HE1 H 5.856 0.003 1 52 5 26 TYR HE2 H 5.856 0.003 1 53 5 26 TYR HH H 8.364 0.003 1 54 5 26 TYR C C 173.023 0.086 1 55 5 26 TYR CA C 50.731 0.008 1 56 5 26 TYR CB C 34.906 0.004 1 57 5 26 TYR N N 122.914 0.01 1 58 6 27 TYR H H 9.044 0.01 1 59 6 27 TYR HA H 4.996 0.008 1 60 6 27 TYR HB2 H 2.915 0.009 2 61 6 27 TYR HB3 H 2.564 0.012 2 62 6 27 TYR HD1 H 7.057 0.012 1 63 6 27 TYR HD2 H 7.057 0.012 1 64 6 27 TYR HE1 H 6.905 0.02 1 65 6 27 TYR HE2 H 6.905 0.02 1 66 6 27 TYR HH H 5.816 0.015 1 67 6 27 TYR C C 171.291 0.006 1 68 6 27 TYR CA C 54.108 0.005 1 69 6 27 TYR CB C 37.792 0.0 1 70 6 27 TYR N N 122.441 0.019 1 71 7 28 ASP H H 8.755 0.011 1 72 7 28 ASP HA H 4.218 0.011 1 73 7 28 ASP HB2 H 3.358 0.018 2 74 7 28 ASP HB3 H 2.507 0.032 2 75 7 28 ASP C C 171.580 0.063 1 76 7 28 ASP CA C 49.978 0.001 1 77 7 28 ASP CB C 40.719 0.005 1 78 7 28 ASP N N 123.211 0.03 1 79 8 29 ILE H H 8.740 0.019 1 80 8 29 ILE HA H 4.929 0.011 1 81 8 29 ILE HB H 1.195 0.012 1 82 8 29 ILE HG12 H 1.479 0.025 2 83 8 29 ILE HG13 H 1.711 0.022 2 84 8 29 ILE HG2 H 0.998 0.024 1 85 8 29 ILE HD1 H 1.021 0.005 1 86 8 29 ILE C C 172.323 0.004 1 87 8 29 ILE CA C 59.402 0.005 1 88 8 29 ILE CB C 39.928 0.0 1 89 8 29 ILE CG1 C 23.382 0.0 1 90 8 29 ILE CG2 C 17.380 . 1 91 8 29 ILE CD1 C 8.066 . 1 92 8 29 ILE N N 128.137 0.006 1 93 9 30 VAL H H 8.712 0.004 1 94 9 30 VAL HA H 4.894 0.009 1 95 9 30 VAL HB H 2.020 0.011 1 96 9 30 VAL HG1 H 0.804 0.023 2 97 9 30 VAL HG2 H 0.818 0.016 2 98 9 30 VAL C C 171.799 0.002 1 99 9 30 VAL CA C 56.573 0.009 1 100 9 30 VAL CB C 31.739 0.0 1 101 9 30 VAL CG1 C 23.458 . 2 102 9 30 VAL CG2 C 24.281 0.003 2 103 9 30 VAL N N 121.453 0.013 1 104 10 31 GLY H H 8.282 0.007 1 105 10 31 GLY HA2 H 3.851 0.006 2 106 10 31 GLY HA3 H 3.355 0.012 2 107 10 31 GLY C C 168.519 0.01 1 108 10 31 GLY CA C 41.621 0.014 1 109 10 31 GLY N N 110.724 0.013 1 110 11 32 SER H H 6.600 0.02 1 111 11 32 SER HA H 4.197 0.004 1 112 11 32 SER HB2 H 3.813 0.014 2 113 11 32 SER HB3 H 3.528 0.025 2 114 11 32 SER HG H 1.073 . 1 115 11 32 SER C C 170.188 0.009 1 116 11 32 SER CA C 54.809 0.008 1 117 11 32 SER CB C 61.196 0.004 1 118 11 32 SER N N 110.342 0.01 1 119 12 33 ASP H H 9.005 0.005 1 120 12 33 ASP HA H 4.183 0.012 1 121 12 33 ASP HB2 H 2.687 0.017 2 122 12 33 ASP HB3 H 2.669 0.011 2 123 12 33 ASP C C 172.525 0.006 1 124 12 33 ASP CA C 53.927 0.018 1 125 12 33 ASP CB C 36.870 0.0 1 126 12 33 ASP N N 119.803 0.012 1 127 13 34 ASN H H 8.496 0.015 1 128 13 34 ASN HA H 5.069 0.01 1 129 13 34 ASN HB2 H 2.968 0.012 2 130 13 34 ASN HB3 H 2.973 0.009 2 131 13 34 ASN HD21 H 7.694 . 1 132 13 34 ASN HD22 H 7.946 . 1 133 13 34 ASN C C 170.917 0.009 1 134 13 34 ASN CA C 50.164 0.011 1 135 13 34 ASN CB C 35.887 0.002 1 136 13 34 ASN N N 120.710 0.007 1 137 14 35 ARG H H 8.035 0.008 1 138 14 35 ARG HA H 4.649 0.011 1 139 14 35 ARG HB2 H 1.592 0.02 2 140 14 35 ARG HB3 H 1.575 0.017 2 141 14 35 ARG HG2 H 0.602 0.022 2 142 14 35 ARG HG3 H 0.904 0.006 2 143 14 35 ARG HD2 H 3.134 0.016 2 144 14 35 ARG HD3 H 2.754 0.012 2 145 14 35 ARG HE H 7.100 0.015 1 146 14 35 ARG C C 171.132 0.001 1 147 14 35 ARG CA C 53.474 0.007 1 148 14 35 ARG CB C 28.690 0.009 1 149 14 35 ARG CG C 28.375 . 1 150 14 35 ARG CD C 41.595 0.0 1 151 14 35 ARG N N 121.250 0.009 1 152 15 36 TRP H H 8.926 0.021 1 153 15 36 TRP HA H 5.102 0.017 1 154 15 36 TRP HB2 H 3.015 0.027 2 155 15 36 TRP HB3 H 2.649 0.014 2 156 15 36 TRP HD1 H 6.839 0.04 1 157 15 36 TRP C C 172.201 0.01 1 158 15 36 TRP CA C 52.922 0.015 1 159 15 36 TRP CB C 29.638 0.003 1 160 15 36 TRP N N 125.531 0.014 1 161 16 37 GLY H H 9.345 0.013 1 162 16 37 GLY HA2 H 4.828 0.022 2 163 16 37 GLY HA3 H 3.743 0.004 2 164 16 37 GLY C C 169.033 0.019 1 165 16 37 GLY CA C 41.802 0.005 1 166 16 37 GLY N N 108.388 0.014 1 167 17 38 ILE H H 9.445 0.018 1 168 17 38 ILE HA H 4.639 0.012 1 169 17 38 ILE HB H 1.863 0.032 1 170 17 38 ILE HG12 H 0.954 0.015 2 171 17 38 ILE HG13 H 1.253 0.004 2 172 17 38 ILE HG2 H 0.805 0.015 1 173 17 38 ILE HD1 H 0.310 0.044 1 174 17 38 ILE C C 173.110 . 1 175 17 38 ILE CA C 57.861 0.005 1 176 17 38 ILE CB C 41.803 . 1 177 17 38 ILE CG1 C 28.637 0.0 1 178 17 38 ILE CG2 C 20.710 0.0 1 179 17 38 ILE CD1 C 13.127 . 1 180 17 38 ILE N N 119.148 0.007 1 181 18 39 ARG H H 9.742 0.022 1 182 18 39 ARG HA H 4.652 0.01 1 183 18 39 ARG HB2 H 1.675 0.02 2 184 18 39 ARG HB3 H 2.028 0.009 2 185 18 39 ARG HG2 H 1.578 0.017 2 186 18 39 ARG HG3 H 1.267 0.009 2 187 18 39 ARG HD2 H 2.990 . 2 188 18 39 ARG HD3 H 3.227 0.025 2 189 18 39 ARG HE H 7.096 0.02 1 190 18 39 ARG HH11 H 7.599 . 1 191 18 39 ARG HH12 H 7.943 0.007 1 192 18 39 ARG HH21 H 8.298 0.005 1 193 18 39 ARG C C 173.468 0.016 1 194 18 39 ARG CA C 52.853 0.021 1 195 18 39 ARG CB C 28.003 0.01 1 196 18 39 ARG CG C 26.835 . 1 197 18 39 ARG CD C 45.227 . 1 198 18 39 ARG N N 129.108 0.017 1 199 19 40 HIS H H 9.014 0.019 1 200 19 40 HIS HA H 4.670 0.018 1 201 19 40 HIS HB2 H 2.985 0.013 2 202 19 40 HIS HB3 H 3.018 0.018 2 203 19 40 HIS HD1 H 6.884 0.01 1 204 19 40 HIS HD2 H 6.930 0.018 1 205 19 40 HIS C C 168.728 0.024 1 206 19 40 HIS CA C 53.049 0.005 1 207 19 40 HIS CB C 26.880 0.02 1 208 19 40 HIS N N 128.068 0.009 1 209 20 41 ASP H H 9.082 0.003 1 210 20 41 ASP HA H 4.618 0.003 1 211 20 41 ASP HB2 H 2.749 0.005 2 212 20 41 ASP HB3 H 2.146 0.013 2 213 20 41 ASP C C 172.249 0.009 1 214 20 41 ASP CA C 53.039 0.012 1 215 20 41 ASP CB C 36.013 0.007 1 216 20 41 ASP N N 128.010 0.014 1 217 21 42 ASP H H 8.235 0.004 1 218 21 42 ASP HA H 4.286 0.004 1 219 21 42 ASP HB2 H 1.526 0.006 2 220 21 42 ASP HB3 H 1.547 0.017 2 221 21 42 ASP C C 174.163 0.007 1 222 21 42 ASP CA C 52.464 0.01 1 223 21 42 ASP CB C 39.649 0.001 1 224 21 42 ASP N N 123.278 0.01 1 225 22 43 ASP H H 7.901 0.011 1 226 22 43 ASP C C 176.194 . 1 227 22 43 ASP CA C 43.354 . 1 228 22 43 ASP CB C 40.897 . 1 229 22 43 ASP N N 115.258 0.012 1 230 24 45 THR H H 8.568 0.009 1 231 24 45 THR HA H 4.567 0.021 1 232 24 45 THR HB H 4.182 0.011 1 233 24 45 THR HG1 H 6.350 0.035 1 234 24 45 THR HG2 H 1.242 0.012 1 235 24 45 THR C C 174.490 0.005 1 236 24 45 THR CA C 60.564 0.007 1 237 24 45 THR CB C 67.396 0.002 1 238 24 45 THR CG2 C 18.515 0.002 1 239 24 45 THR N N 114.917 0.021 1 240 25 46 GLY H H 8.122 0.012 1 241 25 46 GLY HA2 H 3.608 0.019 2 242 25 46 GLY HA3 H 3.758 0.014 2 243 25 46 GLY C C 169.337 0.023 1 244 25 46 GLY CA C 41.993 0.018 1 245 25 46 GLY N N 108.346 0.004 1 246 26 47 ASP H H 7.639 0.017 1 247 26 47 ASP HA H 4.833 0.015 1 248 26 47 ASP HB2 H 2.382 0.022 2 249 26 47 ASP HB3 H 2.348 0.017 2 250 26 47 ASP C C 171.066 0.009 1 251 26 47 ASP CA C 51.266 0.02 1 252 26 47 ASP CB C 39.130 0.004 1 253 26 47 ASP N N 117.638 0.002 1 254 27 48 TYR H H 9.080 0.005 1 255 27 48 TYR HA H 4.744 0.018 1 256 27 48 TYR HB2 H 2.710 0.015 2 257 27 48 TYR HB3 H 3.070 0.016 2 258 27 48 TYR HD1 H 6.980 0.012 1 259 27 48 TYR HD2 H 6.980 0.012 1 260 27 48 TYR HE1 H 6.123 0.035 1 261 27 48 TYR HE2 H 6.123 0.035 1 262 27 48 TYR C C 174.073 0.009 1 263 27 48 TYR CA C 54.018 0.009 1 264 27 48 TYR CB C 38.699 0.004 1 265 27 48 TYR N N 122.628 0.015 1 266 28 49 SER H H 9.096 0.014 1 267 28 49 SER HA H 4.683 0.014 1 268 28 49 SER HB2 H 4.075 0.013 2 269 28 49 SER HB3 H 3.951 0.005 2 270 28 49 SER HG H 5.951 0.018 1 271 28 49 SER C C 170.911 . 1 272 28 49 SER CA C 56.658 0.002 1 273 28 49 SER CB C 61.338 0.003 1 274 28 49 SER N N 115.353 0.012 1 275 29 50 SER H H 7.391 0.008 1 276 29 50 SER HA H 4.461 0.021 1 277 29 50 SER HB2 H 3.893 0.011 2 278 29 50 SER HB3 H 3.879 0.007 2 279 29 50 SER HG H 4.177 . 1 280 29 50 SER C C 170.268 0.005 1 281 29 50 SER CA C 53.951 0.015 1 282 29 50 SER CB C 63.921 0.0 1 283 29 50 SER N N 111.269 0.02 1 284 30 51 LYS H H 7.898 0.012 1 285 30 51 LYS HA H 3.935 0.014 1 286 30 51 LYS HB2 H 1.628 0.015 2 287 30 51 LYS HB3 H 1.664 0.002 2 288 30 51 LYS HG2 H 1.187 0.016 2 289 30 51 LYS HG3 H 0.879 0.011 2 290 30 51 LYS HD2 H 1.474 0.019 2 291 30 51 LYS HD3 H 1.929 0.004 2 292 30 51 LYS HE2 H 3.073 0.015 2 293 30 51 LYS HE3 H 2.727 0.002 2 294 30 51 LYS HZ H 7.570 0.016 1 295 30 51 LYS C C 175.286 0.026 1 296 30 51 LYS CA C 56.733 0.009 1 297 30 51 LYS CB C 30.753 . 1 298 30 51 LYS CG C 25.229 . 1 299 30 51 LYS CD C 26.580 0.0 1 300 30 51 LYS CE C 42.274 . 1 301 30 51 LYS N N 121.796 0.008 1 302 31 52 GLU H H 8.439 0.011 1 303 31 52 GLU HA H 3.731 0.003 1 304 31 52 GLU HB2 H 1.869 0.009 2 305 31 52 GLU HB3 H 2.095 0.013 2 306 31 52 GLU HG2 H 2.334 0.022 2 307 31 52 GLU HG3 H 2.168 0.013 2 308 31 52 GLU C C 175.025 0.009 1 309 31 52 GLU CA C 57.060 0.011 1 310 31 52 GLU CB C 25.282 0.002 1 311 31 52 GLU CG C 32.148 0.0 1 312 31 52 GLU N N 118.084 0.009 1 313 32 53 ALA H H 7.984 0.009 1 314 32 53 ALA HA H 3.978 0.012 1 315 32 53 ALA HB H 1.516 0.016 1 316 32 53 ALA C C 177.978 0.006 1 317 32 53 ALA CA C 52.256 0.007 1 318 32 53 ALA CB C 15.858 0.001 1 319 32 53 ALA N N 122.284 0.014 1 320 33 54 ALA H H 7.394 0.01 1 321 33 54 ALA HA H 2.762 0.012 1 322 33 54 ALA HB H 1.170 0.019 1 323 33 54 ALA C C 175.461 0.004 1 324 33 54 ALA CA C 51.698 0.013 1 325 33 54 ALA CB C 15.686 0.009 1 326 33 54 ALA N N 121.612 0.009 1 327 34 55 PHE H H 8.488 0.008 1 328 34 55 PHE HA H 3.919 0.01 1 329 34 55 PHE HB2 H 3.064 0.015 2 330 34 55 PHE HB3 H 2.768 0.011 2 331 34 55 PHE HD1 H 7.100 0.024 1 332 34 55 PHE HD2 H 7.100 0.024 1 333 34 55 PHE HE1 H 7.361 0.016 1 334 34 55 PHE HE2 H 7.361 0.016 1 335 34 55 PHE HZ H 6.788 0.028 1 336 34 55 PHE C C 174.583 0.011 1 337 34 55 PHE CA C 58.283 0.011 1 338 34 55 PHE CB C 36.002 0.007 1 339 34 55 PHE N N 118.342 0.01 1 340 35 56 GLU H H 8.435 0.012 1 341 35 56 GLU HA H 3.416 0.022 1 342 35 56 GLU HB2 H 1.864 0.013 2 343 35 56 GLU HB3 H 1.856 0.009 2 344 35 56 GLU HG2 H 2.192 0.008 2 345 35 56 GLU HG3 H 2.514 0.02 2 346 35 56 GLU C C 176.673 . 1 347 35 56 GLU CA C 57.012 0.013 1 348 35 56 GLU CB C 25.799 0.007 1 349 35 56 GLU CG C 32.667 0.008 1 350 35 56 GLU N N 119.775 0.01 1 351 36 57 ALA H H 7.286 0.012 1 352 36 57 ALA HA H 3.964 0.016 1 353 36 57 ALA HB H 1.242 0.012 1 354 36 57 ALA C C 177.932 0.029 1 355 36 57 ALA CA C 52.155 0.03 1 356 36 57 ALA CB C 15.454 0.005 1 357 36 57 ALA N N 122.247 0.014 1 358 37 58 ALA H H 8.210 0.01 1 359 37 58 ALA HA H 3.528 0.021 1 360 37 58 ALA HB H 1.184 0.01 1 361 37 58 ALA C C 175.874 0.021 1 362 37 58 ALA CA C 52.217 0.014 1 363 37 58 ALA CB C 15.483 0.009 1 364 37 58 ALA N N 123.804 0.014 1 365 38 59 CYS H H 8.002 0.007 1 366 38 59 CYS HA H 3.946 0.015 1 367 38 59 CYS HB2 H 2.212 0.013 2 368 38 59 CYS HB3 H 2.526 0.013 2 369 38 59 CYS HG H 1.582 0.016 1 370 38 59 CYS C C 173.925 0.002 1 371 38 59 CYS CA C 61.660 0.006 1 372 38 59 CYS CB C 23.653 0.001 1 373 38 59 CYS N N 115.530 0.019 1 374 39 60 ALA H H 7.257 0.014 1 375 39 60 ALA HA H 3.588 0.023 1 376 39 60 ALA HB H 1.298 0.011 1 377 39 60 ALA C C 177.786 0.01 1 378 39 60 ALA CA C 52.086 0.038 1 379 39 60 ALA CB C 14.717 0.003 1 380 39 60 ALA N N 121.873 0.005 1 381 40 61 ALA H H 7.245 0.018 1 382 40 61 ALA HA H 4.129 0.013 1 383 40 61 ALA HB H 1.113 0.006 1 384 40 61 ALA C C 178.135 0.007 1 385 40 61 ALA CA C 52.046 0.015 1 386 40 61 ALA CB C 14.628 0.012 1 387 40 61 ALA N N 121.868 0.009 1 388 41 62 ALA H H 8.410 0.01 1 389 41 62 ALA HA H 3.766 0.02 1 390 41 62 ALA HB H 1.079 0.017 1 391 41 62 ALA C C 176.043 0.028 1 392 41 62 ALA CA C 51.396 0.021 1 393 41 62 ALA CB C 16.718 0.003 1 394 41 62 ALA N N 121.566 0.009 1 395 42 63 SER H H 8.031 0.017 1 396 42 63 SER HA H 4.658 0.022 1 397 42 63 SER HB2 H 4.261 0.015 2 398 42 63 SER HB3 H 4.329 0.006 2 399 42 63 SER HG H 5.749 . 1 400 42 63 SER C C 176.095 . 1 401 42 63 SER CA C 59.679 0.023 1 402 42 63 SER CB C 60.138 0.0 1 403 42 63 SER N N 112.967 0.009 1 404 43 64 ASN H H 8.245 0.007 1 405 43 64 ASN HA H 4.306 0.008 1 406 43 64 ASN HB2 H 2.712 0.016 2 407 43 64 ASN HB3 H 2.699 0.01 2 408 43 64 ASN HD21 H 6.992 0.028 1 409 43 64 ASN HD22 H 7.500 0.018 1 410 43 64 ASN C C 173.271 0.025 1 411 43 64 ASN CA C 53.424 0.011 1 412 43 64 ASN CB C 35.733 0.011 1 413 43 64 ASN N N 122.625 0.01 1 414 44 65 ALA H H 7.400 0.013 1 415 44 65 ALA HA H 3.848 0.019 1 416 44 65 ALA HB H 1.417 0.015 1 417 44 65 ALA C C 177.741 0.009 1 418 44 65 ALA CA C 52.673 0.002 1 419 44 65 ALA CB C 15.582 0.002 1 420 44 65 ALA N N 122.224 0.005 1 421 45 66 ILE H H 8.227 0.009 1 422 45 66 ILE HA H 3.483 0.03 1 423 45 66 ILE HB H 1.580 0.013 1 424 45 66 ILE HG12 H 0.528 0.028 2 425 45 66 ILE HG13 H 0.982 0.002 2 426 45 66 ILE C C 177.485 0.009 1 427 45 66 ILE CA C 61.981 0.007 1 428 45 66 ILE CB C 36.949 . 1 429 45 66 ILE CG1 C 26.649 0.0 1 430 45 66 ILE CG2 C 17.545 . 1 431 45 66 ILE CD1 C 13.363 . 1 432 45 66 ILE N N 118.365 0.005 1 433 46 67 LYS H H 7.348 0.014 1 434 46 67 LYS HA H 3.829 0.01 1 435 46 67 LYS HB2 H 1.644 0.01 2 436 46 67 LYS HB3 H 1.642 0.012 2 437 46 67 LYS HG2 H 0.990 0.033 2 438 46 67 LYS HG3 H 1.231 0.015 2 439 46 67 LYS HE2 H 2.903 0.005 2 440 46 67 LYS HE3 H 2.889 0.003 2 441 46 67 LYS HZ H 7.053 0.013 1 442 46 67 LYS C C 175.068 . 1 443 46 67 LYS CA C 56.397 0.019 1 444 46 67 LYS CB C 28.911 0.006 1 445 46 67 LYS CG C 24.076 . 1 446 46 67 LYS CD C 28.712 . 1 447 46 67 LYS CE C 40.791 . 1 448 46 67 LYS N N 121.896 0.003 1 449 47 68 PHE H H 7.214 0.019 1 450 47 68 PHE HA H 4.438 0.013 1 451 47 68 PHE HB2 H 3.195 0.025 2 452 47 68 PHE HB3 H 2.496 0.019 2 453 47 68 PHE HD1 H 6.472 0.046 1 454 47 68 PHE HD2 H 6.472 0.046 1 455 47 68 PHE HE1 H 6.286 0.004 1 456 47 68 PHE HE2 H 6.286 0.004 1 457 47 68 PHE C C 172.904 0.029 1 458 47 68 PHE CA C 55.255 0.003 1 459 47 68 PHE CB C 36.169 0.017 1 460 47 68 PHE N N 115.394 0.01 1 461 48 69 GLY H H 7.680 0.013 1 462 48 69 GLY HA2 H 4.088 0.019 2 463 48 69 GLY HA3 H 4.201 0.015 2 464 48 69 GLY C C 172.020 0.011 1 465 48 69 GLY CA C 43.330 0.008 1 466 48 69 GLY N N 106.105 0.017 1 467 49 70 HIS H H 7.640 0.022 1 468 49 70 HIS HA H 4.597 0.013 1 469 49 70 HIS HB2 H 2.651 0.013 2 470 49 70 HIS HB3 H 2.934 0.024 2 471 49 70 HIS HE1 H 7.511 0.017 1 472 49 70 HIS C C 171.995 0.014 1 473 49 70 HIS CA C 51.728 0.027 1 474 49 70 HIS CB C 26.944 0.003 1 475 49 70 HIS N N 117.653 0.018 1 476 50 71 GLU H H 8.554 0.008 1 477 50 71 GLU HA H 4.261 0.007 1 478 50 71 GLU HB2 H 2.123 0.017 2 479 50 71 GLU HB3 H 2.134 0.026 2 480 50 71 GLU HG2 H 2.631 0.02 2 481 50 71 GLU HG3 H 1.901 0.009 2 482 50 71 GLU C C 172.431 0.011 1 483 50 71 GLU CA C 53.765 0.006 1 484 50 71 GLU CB C 27.965 0.01 1 485 50 71 GLU CG C 34.129 0.0 1 486 50 71 GLU N N 124.111 0.01 1 487 51 72 VAL H H 8.673 0.015 1 488 51 72 VAL HA H 5.434 0.01 1 489 51 72 VAL HB H 0.867 0.025 1 490 51 72 VAL HG1 H 0.676 . 2 491 51 72 VAL HG2 H 0.699 0.028 2 492 51 72 VAL C C 173.306 0.019 1 493 51 72 VAL CA C 57.456 0.006 1 494 51 72 VAL CB C 32.253 . 1 495 51 72 VAL CG1 C 19.757 . 2 496 51 72 VAL CG2 C 21.932 . 2 497 51 72 VAL N N 125.675 0.012 1 498 52 73 ARG H H 8.134 0.02 1 499 52 73 ARG HA H 5.461 0.022 1 500 52 73 ARG HB2 H 1.127 0.014 2 501 52 73 ARG HB3 H 1.243 0.013 2 502 52 73 ARG HG2 H 1.524 0.029 2 503 52 73 ARG HG3 H 1.372 0.004 2 504 52 73 ARG HD2 H 3.276 0.03 2 505 52 73 ARG HD3 H 2.543 0.022 2 506 52 73 ARG HE H 7.221 0.035 1 507 52 73 ARG HH11 H 6.649 0.031 1 508 52 73 ARG HH12 H 6.006 0.044 1 509 52 73 ARG HH21 H 6.649 0.031 1 510 52 73 ARG HH22 H 6.006 0.044 1 511 52 73 ARG C C 172.651 0.013 1 512 52 73 ARG CA C 52.788 0.004 1 513 52 73 ARG CB C 31.887 . 1 514 52 73 ARG CG C 26.863 0.0 1 515 52 73 ARG CD C 43.911 0.0 1 516 52 73 ARG N N 125.598 0.007 1 517 53 74 ILE H H 9.248 0.015 1 518 53 74 ILE HA H 3.820 0.012 1 519 53 74 ILE HB H 1.643 0.016 1 520 53 74 ILE HG12 H 0.925 0.019 2 521 53 74 ILE HG13 H 1.284 0.003 2 522 53 74 ILE HG2 H 0.413 0.015 1 523 53 74 ILE HD1 H 0.133 0.036 1 524 53 74 ILE C C 173.050 0.028 1 525 53 74 ILE CA C 57.457 0.007 1 526 53 74 ILE CB C 36.810 0.0 1 527 53 74 ILE CG1 C 26.403 0.0 1 528 53 74 ILE CG2 C 18.813 0.0 1 529 53 74 ILE CD1 C 14.481 . 1 530 53 74 ILE N N 127.703 0.014 1 531 54 75 THR H H 8.669 0.008 1 532 54 75 THR HA H 5.337 0.014 1 533 54 75 THR HB H 4.256 0.012 1 534 54 75 THR HG1 H 6.846 0.011 1 535 54 75 THR HG2 H 1.125 0.003 1 536 54 75 THR C C 170.525 0.026 1 537 54 75 THR CA C 57.710 0.029 1 538 54 75 THR CB C 68.582 0.004 1 539 54 75 THR CG2 C 18.561 . 1 540 54 75 THR N N 118.143 0.012 1 541 55 76 VAL H H 8.809 0.009 1 542 55 76 VAL CA C 56.030 . 1 543 55 76 VAL CB C 36.085 . 1 544 55 76 VAL CG1 C 21.639 . 2 545 55 76 VAL CG2 C 20.941 . 2 546 55 76 VAL N N 122.611 0.021 1 547 57 78 GLY H H 8.904 0.016 1 548 57 78 GLY HA2 H 4.449 0.013 2 549 57 78 GLY HA3 H 3.754 0.012 2 550 57 78 GLY C C 171.224 0.012 1 551 57 78 GLY CA C 41.127 0.027 1 552 57 78 GLY N N 108.593 0.038 1 553 58 79 ASN H H 8.390 0.006 1 554 58 79 ASN HA H 4.793 0.013 1 555 58 79 ASN HB2 H 2.778 0.015 2 556 58 79 ASN HB3 H 2.835 0.015 2 557 58 79 ASN HD21 H 7.162 0.015 1 558 58 79 ASN HD22 H 7.454 . 1 559 58 79 ASN C C 172.775 0.009 1 560 58 79 ASN CA C 50.434 0.01 1 561 58 79 ASN CB C 36.342 0.0 1 562 58 79 ASN N N 118.382 0.012 1 563 59 80 ASP H H 8.612 0.02 1 564 59 80 ASP HA H 4.589 0.01 1 565 59 80 ASP HB2 H 2.736 0.019 2 566 59 80 ASP HB3 H 2.656 0.005 2 567 59 80 ASP C C 174.146 0.004 1 568 59 80 ASP CA C 51.522 0.018 1 569 59 80 ASP CB C 38.304 0.027 1 570 59 80 ASP N N 121.080 0.024 1 571 60 81 GLY H H 8.454 0.007 1 572 60 81 GLY HA2 H 3.895 0.022 2 573 60 81 GLY HA3 H 3.916 0.021 2 574 60 81 GLY C C 171.897 0.011 1 575 60 81 GLY CA C 42.840 0.003 1 576 60 81 GLY N N 109.667 0.012 1 577 61 82 SER H H 8.269 0.012 1 578 61 82 SER HA H 4.371 0.009 1 579 61 82 SER HB2 H 3.854 0.017 2 580 61 82 SER HB3 H 3.832 0.008 2 581 61 82 SER HG H 5.053 0.003 1 582 61 82 SER C C 172.155 0.013 1 583 61 82 SER CA C 56.288 0.003 1 584 61 82 SER CB C 61.328 0.053 1 585 61 82 SER N N 115.908 0.015 1 586 62 83 GLU H H 8.537 0.012 1 587 62 83 GLU HA H 4.333 0.01 1 588 62 83 GLU HB2 H 2.011 0.022 2 589 62 83 GLU HB3 H 1.948 0.025 2 590 62 83 GLU HG2 H 2.261 0.009 2 591 62 83 GLU HG3 H 2.271 0.006 2 592 62 83 GLU C C 173.972 0.007 1 593 62 83 GLU CA C 54.120 0.008 1 594 62 83 GLU CB C 26.958 0.033 1 595 62 83 GLU CG C 33.059 0.002 1 596 62 83 GLU N N 122.387 0.009 1 597 63 84 THR H H 8.094 0.01 1 598 63 84 THR HA H 4.164 0.007 1 599 63 84 THR HB H 4.054 0.022 1 600 63 84 THR HG1 H 5.001 0.033 1 601 63 84 THR HG2 H 1.130 0.007 1 602 63 84 THR C C 171.547 0.011 1 603 63 84 THR CA C 59.407 0.017 1 604 63 84 THR CB C 67.096 0.046 1 605 63 84 THR CG2 C 24.276 . 1 606 63 84 THR N N 114.641 0.013 1 607 64 85 ASN H H 8.410 0.004 1 608 64 85 ASN HA H 4.646 0.014 1 609 64 85 ASN HB2 H 2.746 0.039 2 610 64 85 ASN HB3 H 2.763 0.013 2 611 64 85 ASN HD21 H 7.787 . 1 612 64 85 ASN HD22 H 7.442 0.012 1 613 64 85 ASN C C 172.388 0.015 1 614 64 85 ASN CA C 50.514 0.032 1 615 64 85 ASN CB C 35.972 0.061 1 616 64 85 ASN N N 121.167 0.005 1 617 65 86 LEU H H 8.208 0.009 1 618 65 86 LEU HA H 4.246 0.013 1 619 65 86 LEU HB2 H 1.509 0.021 2 620 65 86 LEU HB3 H 1.535 0.025 2 621 65 86 LEU HG H 1.076 0.007 1 622 65 86 LEU HD1 H 0.461 0.014 1 623 65 86 LEU C C 175.117 0.019 1 624 65 86 LEU CA C 52.721 0.028 1 625 65 86 LEU CB C 39.423 0.066 1 626 65 86 LEU CG C 26.212 . 1 627 65 86 LEU CD1 C 20.360 0.004 2 628 65 86 LEU CD2 C 24.797 . 2 629 65 86 LEU N N 122.472 0.01 1 630 66 87 GLY H H 8.294 0.01 1 631 66 87 GLY HA2 H 3.833 0.009 2 632 66 87 GLY HA3 H 3.841 0.014 2 633 66 87 GLY C C 171.076 0.004 1 634 66 87 GLY CA C 42.575 0.008 1 635 66 87 GLY N N 108.974 0.007 1 636 67 88 VAL H H 7.779 0.016 1 637 67 88 VAL HA H 4.028 0.007 1 638 67 88 VAL HB H 1.972 0.03 1 639 67 88 VAL HG1 H 0.824 0.015 1 640 67 88 VAL C C 173.323 0.012 1 641 67 88 VAL CA C 59.553 0.004 1 642 67 88 VAL CB C 30.013 0.011 1 643 67 88 VAL CG1 C 18.126 0.005 2 644 67 88 VAL CG2 C 21.387 . 2 645 67 88 VAL N N 119.298 0.007 1 646 68 89 ILE H H 8.236 0.008 1 647 68 89 ILE HA H 4.198 0.016 1 648 68 89 ILE HB H 1.787 0.01 1 649 68 89 ILE HG12 H 1.424 0.012 2 650 68 89 ILE HG13 H 1.271 0.025 2 651 68 89 ILE HG2 H 0.766 0.031 1 652 68 89 ILE HD1 H 0.542 0.031 1 653 68 89 ILE C C 173.628 0.01 1 654 68 89 ILE CA C 58.219 0.005 1 655 68 89 ILE CB C 35.737 0.048 1 656 68 89 ILE CG1 C 26.272 . 1 657 68 89 ILE CG2 C 18.136 . 1 658 68 89 ILE CD1 C 12.401 . 1 659 68 89 ILE N N 125.461 0.016 1 660 69 90 THR H H 8.214 0.005 1 661 69 90 THR HA H 4.304 0.017 1 662 69 90 THR HB H 4.148 0.004 1 663 69 90 THR HG1 H 3.803 0.032 1 664 69 90 THR HG2 H 1.140 0.02 1 665 69 90 THR C C 170.673 0.003 1 666 69 90 THR CA C 58.756 0.003 1 667 69 90 THR CB C 67.290 0.016 1 668 69 90 THR CG2 C 18.718 0.001 1 669 69 90 THR N N 119.054 0.013 1 670 70 91 ASN H H 8.012 0.012 1 671 70 91 ASN C C 176.641 . 1 672 70 91 ASN CA C 52.129 . 1 673 70 91 ASN CB C 37.667 . 1 674 70 91 ASN N N 126.566 0.012 1 stop_ save_