data_27573 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain chemical shifts assignments of uniformly labeled 13C, 15N SUMO1-F64L ; _BMRB_accession_number 27573 _BMRB_flat_file_name bmr27573.str _Entry_type original _Submission_date 2018-08-08 _Accession_date 2018-08-08 _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 Das Ranabir . . 2 Chatterjee 'Kiran Sankar' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 408 "13C chemical shifts" 197 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-30 update BMRB 'update entry citation' 2019-03-01 original author 'original release' stop_ _Original_release_date 2018-08-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A conserved and buried edge-to-face aromatic interaction in small ubiquitin-like modifier (SUMO) has a role in SUMO stability and function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30824543 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chatterjee 'Kiran Sankar' S. . 2 Tripathi Vasvi . . 3 Das Ranabir . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 294 _Journal_issue 17 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6772 _Page_last 6784 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SUMO1 F64L' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SUMO1 F64L' $SUMO1_F64L 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_SUMO1_F64L _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SUMO1_F64L _Molecular_mass 12497 _Mol_thiol_state 'all free' loop_ _Biological_function 'Wt SUMO1 is a Ubiquitin like post translational modifier.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MRGSHHHHHHGSMSDQEAKP STEDLGDKKEGEYIKLKVIG QDSSEIHFKVKMTTHLKKLK ESYCQRQGVPMNSLRLLFEG QRIADNHTPKELGMEEEDVI EVYQEQTGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 MET 2 -10 ARG 3 -9 GLY 4 -8 SER 5 -7 HIS 6 -6 HIS 7 -5 HIS 8 -4 HIS 9 -3 HIS 10 -2 HIS 11 -1 GLY 12 0 SER 13 1 MET 14 2 SER 15 3 ASP 16 4 GLN 17 5 GLU 18 6 ALA 19 7 LYS 20 8 PRO 21 9 SER 22 10 THR 23 11 GLU 24 12 ASP 25 13 LEU 26 14 GLY 27 15 ASP 28 16 LYS 29 17 LYS 30 18 GLU 31 19 GLY 32 20 GLU 33 21 TYR 34 22 ILE 35 23 LYS 36 24 LEU 37 25 LYS 38 26 VAL 39 27 ILE 40 28 GLY 41 29 GLN 42 30 ASP 43 31 SER 44 32 SER 45 33 GLU 46 34 ILE 47 35 HIS 48 36 PHE 49 37 LYS 50 38 VAL 51 39 LYS 52 40 MET 53 41 THR 54 42 THR 55 43 HIS 56 44 LEU 57 45 LYS 58 46 LYS 59 47 LEU 60 48 LYS 61 49 GLU 62 50 SER 63 51 TYR 64 52 CYS 65 53 GLN 66 54 ARG 67 55 GLN 68 56 GLY 69 57 VAL 70 58 PRO 71 59 MET 72 60 ASN 73 61 SER 74 62 LEU 75 63 ARG 76 64 LEU 77 65 LEU 78 66 PHE 79 67 GLU 80 68 GLY 81 69 GLN 82 70 ARG 83 71 ILE 84 72 ALA 85 73 ASP 86 74 ASN 87 75 HIS 88 76 THR 89 77 PRO 90 78 LYS 91 79 GLU 92 80 LEU 93 81 GLY 94 82 MET 95 83 GLU 96 84 GLU 97 85 GLU 98 86 ASP 99 87 VAL 100 88 ILE 101 89 GLU 102 90 VAL 103 91 TYR 104 92 GLN 105 93 GLU 106 94 GLN 107 95 THR 108 96 GLY 109 97 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 $SUMO1_F64L 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 $SUMO1_F64L 'recombinant technology' . Escherichia coli . pQE-80L 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO1_F64L 225 uM 200 250 '[U-100% 13C; U-100% 15N]' DTT 2 mM . . 'natural abundance' 'Phosphate buffer' 25 mM . . 'natural abundance' NaCl 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25mM Phosphate buffer, 50mM NaCl' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.8 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.000000000 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)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 'SUMO1 F64L' _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 4 16 GLN H H 8.214 0.050 1 2 4 16 GLN HA H 4.071 0.050 1 3 4 16 GLN HB2 H 1.653 0.050 1 4 4 16 GLN HB3 H 1.653 0.050 1 5 4 16 GLN HG2 H 2.247 0.050 1 6 4 16 GLN HG3 H 2.247 0.050 1 7 4 16 GLN CA C 53.389 0.500 1 8 4 16 GLN CB C 26.781 0.500 1 9 4 16 GLN CG C 31.087 0.500 1 10 4 16 GLN N N 119.664 0.500 1 11 5 17 GLU H H 8.245 0.050 1 12 5 17 GLU HA H 4.127 0.050 1 13 5 17 GLU HB2 H 1.871 0.050 1 14 5 17 GLU HB3 H 1.871 0.050 1 15 5 17 GLU HG2 H 2.146 0.050 1 16 5 17 GLU HG3 H 2.146 0.050 1 17 5 17 GLU CA C 53.890 0.500 1 18 5 17 GLU CB C 27.681 0.500 1 19 5 17 GLU CG C 33.662 0.500 1 20 5 17 GLU N N 121.247 0.500 1 21 6 18 ALA H H 8.212 0.050 1 22 6 18 ALA HA H 4.179 0.050 1 23 6 18 ALA HB H 1.254 0.050 1 24 6 18 ALA CA C 49.660 0.500 1 25 6 18 ALA CB C 16.411 0.500 1 26 6 18 ALA N N 125.100 0.500 1 27 7 19 LYS H H 8.257 0.050 1 28 7 19 LYS N N 122.066 0.500 1 29 8 20 PRO HA H 4.356 0.050 1 30 8 20 PRO HB2 H 2.191 0.050 1 31 8 20 PRO HB3 H 2.191 0.050 1 32 8 20 PRO HG2 H 1.841 0.050 1 33 8 20 PRO HG3 H 1.841 0.050 1 34 8 20 PRO HD2 H 3.589 0.050 1 35 8 20 PRO HD3 H 3.589 0.050 1 36 8 20 PRO CA C 60.462 0.500 1 37 8 20 PRO CB C 29.441 0.500 1 38 8 20 PRO CG C 24.693 0.500 1 39 8 20 PRO CD C 47.889 0.500 1 40 9 21 SER H H 8.552 0.050 1 41 9 21 SER HA H 4.405 0.050 1 42 9 21 SER HB2 H 3.816 0.050 1 43 9 21 SER HB3 H 3.816 0.050 1 44 9 21 SER CA C 55.584 0.500 1 45 9 21 SER CB C 61.103 0.500 1 46 9 21 SER N N 116.626 0.500 1 47 10 22 THR H H 8.207 0.050 1 48 10 22 THR HA H 4.190 0.050 1 49 10 22 THR CA C 59.236 0.500 1 50 10 22 THR CB C 66.829 0.500 1 51 10 22 THR N N 115.569 0.500 1 52 11 23 GLU H H 8.352 0.050 1 53 11 23 GLU HB2 H 2.117 0.050 1 54 11 23 GLU HB3 H 2.117 0.050 1 55 11 23 GLU CA C 53.961 0.500 1 56 11 23 GLU CB C 27.779 0.500 1 57 11 23 GLU CG C 33.634 0.500 1 58 11 23 GLU N N 122.635 0.500 1 59 12 24 ASP H H 8.365 0.050 1 60 12 24 ASP HA H 4.484 0.050 1 61 12 24 ASP HB2 H 2.570 0.050 1 62 12 24 ASP HB3 H 2.570 0.050 1 63 12 24 ASP CA C 51.672 0.500 1 64 12 24 ASP CB C 38.582 0.500 1 65 12 24 ASP N N 121.763 0.500 1 66 13 25 LEU H H 8.298 0.050 1 67 13 25 LEU HA H 4.218 0.050 1 68 13 25 LEU HB2 H 1.546 0.050 1 69 13 25 LEU HB3 H 1.546 0.050 1 70 13 25 LEU HD1 H 0.767 0.050 1 71 13 25 LEU HD2 H 0.767 0.050 1 72 13 25 LEU CA C 52.575 0.500 1 73 13 25 LEU CB C 39.382 0.500 1 74 13 25 LEU CG C 24.298 0.500 1 75 13 25 LEU CD1 C 22.222 0.500 1 76 13 25 LEU CD2 C 22.222 0.500 1 77 13 25 LEU N N 123.377 0.500 1 78 14 26 GLY H H 8.425 0.050 1 79 14 26 GLY HA2 H 3.817 0.050 1 80 14 26 GLY HA3 H 3.817 0.050 1 81 14 26 GLY CA C 42.853 0.500 1 82 14 26 GLY N N 108.813 0.500 1 83 15 27 ASP H H 8.213 0.050 1 84 15 27 ASP N N 120.359 0.500 1 85 16 28 LYS H H 8.297 0.050 1 86 16 28 LYS CA C 55.866 0.500 1 87 16 28 LYS CB C 29.831 0.500 1 88 16 28 LYS CG C 22.070 0.500 1 89 16 28 LYS CD C 26.261 0.500 1 90 16 28 LYS N N 116.353 0.500 1 91 17 29 LYS H H 8.344 0.050 1 92 17 29 LYS HA H 4.212 0.050 1 93 17 29 LYS HB2 H 1.701 0.050 1 94 17 29 LYS HB3 H 1.701 0.050 1 95 17 29 LYS HG2 H 1.318 0.050 1 96 17 29 LYS HG3 H 1.318 0.050 1 97 17 29 LYS HE2 H 2.927 0.050 1 98 17 29 LYS HE3 H 2.927 0.050 1 99 17 29 LYS CA C 53.787 0.500 1 100 17 29 LYS CB C 29.990 0.500 1 101 17 29 LYS CG C 22.051 0.500 1 102 17 29 LYS CD C 26.215 0.500 1 103 17 29 LYS N N 122.078 0.500 1 104 18 30 GLU H H 8.473 0.050 1 105 18 30 GLU HB2 H 2.165 0.050 1 106 18 30 GLU HB3 H 1.944 0.050 1 107 18 30 GLU HG2 H 2.165 0.050 1 108 18 30 GLU HG3 H 2.165 0.050 1 109 18 30 GLU CA C 54.145 0.500 1 110 18 30 GLU CB C 27.631 0.500 1 111 18 30 GLU CG C 33.626 0.500 1 112 18 30 GLU N N 121.700 0.500 1 113 19 31 GLY H H 8.423 0.050 1 114 19 31 GLY CA C 42.822 0.500 1 115 19 31 GLY N N 109.447 0.500 1 116 20 32 GLU H H 8.213 0.050 1 117 20 32 GLU HA H 4.251 0.050 1 118 20 32 GLU HB2 H 1.933 0.050 1 119 20 32 GLU HB3 H 1.933 0.050 1 120 20 32 GLU HG2 H 2.189 0.050 1 121 20 32 GLU HG3 H 2.189 0.050 1 122 20 32 GLU N N 119.597 0.500 1 123 21 33 TYR H H 8.431 0.050 1 124 21 33 TYR HA H 4.498 0.050 1 125 21 33 TYR HB2 H 2.570 0.050 1 126 21 33 TYR HB3 H 2.570 0.050 1 127 21 33 TYR HD1 H 6.954 0.050 1 128 21 33 TYR HD2 H 6.954 0.050 1 129 21 33 TYR HE1 H 6.926 0.050 1 130 21 33 TYR HE2 H 6.926 0.050 1 131 21 33 TYR CA C 51.630 0.500 1 132 21 33 TYR CB C 38.575 0.500 1 133 21 33 TYR CD1 C 131.447 0.500 1 134 21 33 TYR CD2 C 131.447 0.500 1 135 21 33 TYR CE1 C 118.093 0.500 1 136 21 33 TYR CE2 C 118.093 0.500 1 137 21 33 TYR N N 121.619 0.500 1 138 22 34 ILE H H 8.328 0.050 1 139 22 34 ILE N N 123.450 0.500 1 140 23 35 LYS HA H 5.098 0.050 1 141 23 35 LYS HB2 H 1.618 0.050 1 142 23 35 LYS HB3 H 1.618 0.050 1 143 23 35 LYS CA C 52.446 0.500 1 144 24 36 LEU H H 8.968 0.050 1 145 24 36 LEU CA C 50.116 0.500 1 146 24 36 LEU CB C 43.598 0.500 1 147 24 36 LEU CG C 29.913 0.500 1 148 24 36 LEU CD1 C 23.938 0.500 1 149 24 36 LEU CD2 C 23.938 0.500 1 150 24 36 LEU N N 124.493 0.500 1 151 25 37 LYS H H 8.606 0.050 1 152 25 37 LYS HA H 4.674 0.050 1 153 25 37 LYS HB2 H 1.418 0.050 1 154 25 37 LYS HB3 H 1.418 0.050 1 155 25 37 LYS HG2 H 0.791 0.050 1 156 25 37 LYS HG3 H 0.791 0.050 1 157 25 37 LYS HD2 H 1.519 0.050 1 158 25 37 LYS HD3 H 1.519 0.050 1 159 25 37 LYS CA C 52.408 0.500 1 160 25 37 LYS CB C 32.060 0.500 1 161 25 37 LYS CG C 21.890 0.500 1 162 25 37 LYS N N 120.702 0.500 1 163 26 38 VAL H H 9.092 0.050 1 164 26 38 VAL HA H 4.887 0.050 1 165 26 38 VAL HB H 2.114 0.050 1 166 26 38 VAL HG1 H 0.707 0.050 1 167 26 38 VAL HG2 H 0.707 0.050 1 168 26 38 VAL CA C 58.470 0.500 1 169 26 38 VAL CB C 29.807 0.500 1 170 26 38 VAL CG1 C 19.472 0.500 1 171 26 38 VAL CG2 C 19.472 0.500 1 172 26 38 VAL N N 124.250 0.500 1 173 27 39 ILE H H 8.987 0.050 1 174 27 39 ILE HA H 4.942 0.050 1 175 27 39 ILE HB H 1.777 0.050 1 176 27 39 ILE HG12 H 0.944 0.050 1 177 27 39 ILE HG13 H 0.944 0.050 1 178 27 39 ILE HD1 H 0.326 0.050 1 179 27 39 ILE CA C 57.041 0.500 1 180 27 39 ILE CB C 36.611 0.500 1 181 27 39 ILE CG1 C 24.757 0.500 1 182 27 39 ILE CD1 C 14.463 0.500 1 183 27 39 ILE N N 127.998 0.500 1 184 28 40 GLY H H 8.642 0.050 1 185 28 40 GLY CA C 41.478 0.500 1 186 28 40 GLY N N 113.110 0.050 1 187 29 41 GLN H H 8.845 0.050 1 188 29 41 GLN HA H 4.167 0.050 1 189 29 41 GLN HB2 H 2.079 0.050 1 190 29 41 GLN HB3 H 2.079 0.050 1 191 29 41 GLN HG2 H 2.489 0.050 1 192 29 41 GLN HG3 H 2.489 0.050 1 193 29 41 GLN CA C 55.212 0.500 1 194 29 41 GLN CB C 26.093 0.500 1 195 29 41 GLN CG C 31.737 0.500 1 196 29 41 GLN N N 120.529 0.500 1 197 30 42 ASP H H 8.382 0.050 1 198 30 42 ASP HA H 4.580 0.050 1 199 30 42 ASP HB2 H 2.974 0.050 1 200 30 42 ASP HB3 H 2.974 0.050 1 201 30 42 ASP CA C 50.901 0.500 1 202 30 42 ASP CB C 37.210 0.500 1 203 30 42 ASP N N 118.160 0.500 1 204 31 43 SER H H 8.031 0.050 1 205 31 43 SER HA H 4.063 0.050 1 206 31 43 SER HB2 H 3.929 0.050 1 207 31 43 SER HB3 H 3.929 0.050 1 208 31 43 SER CA C 57.769 0.500 1 209 31 43 SER CB C 59.454 0.500 1 210 31 43 SER N N 111.005 0.500 1 211 32 44 SER H H 8.044 0.050 1 212 32 44 SER HA H 4.340 0.050 1 213 32 44 SER HB2 H 3.829 0.050 1 214 32 44 SER HB3 H 3.829 0.050 1 215 32 44 SER CA C 55.804 0.500 1 216 32 44 SER CB C 61.250 0.500 1 217 32 44 SER N N 117.176 0.500 1 218 33 45 GLU H H 8.568 0.050 1 219 33 45 GLU HA H 5.226 0.050 1 220 33 45 GLU HB2 H 1.944 0.050 1 221 33 45 GLU HB3 H 1.944 0.050 1 222 33 45 GLU CA C 52.630 0.500 1 223 33 45 GLU CB C 29.742 0.500 1 224 33 45 GLU CG C 33.560 0.050 1 225 33 45 GLU N N 121.849 0.500 1 226 34 46 ILE H H 8.711 0.050 1 227 34 46 ILE HG2 H 1.532 0.050 1 228 34 46 ILE HD1 H 0.337 0.050 1 229 34 46 ILE N N 124.447 0.500 1 230 35 47 HIS HD2 H 6.733 0.050 1 231 35 47 HIS HE1 H 7.914 0.050 1 232 35 47 HIS CD2 C 116.892 0.500 1 233 35 47 HIS CE1 C 136.670 0.500 1 234 36 48 PHE H H 9.076 0.050 1 235 36 48 PHE HA H 3.903 0.050 1 236 36 48 PHE HB2 H 1.811 0.050 1 237 36 48 PHE HB3 H 1.811 0.050 1 238 36 48 PHE HD1 H 7.207 0.050 1 239 36 48 PHE HD2 H 7.207 0.050 1 240 36 48 PHE HE1 H 7.203 0.050 1 241 36 48 PHE HE2 H 7.715 0.050 1 242 36 48 PHE CA C 55.733 0.500 1 243 36 48 PHE CB C 40.445 0.500 1 244 36 48 PHE N N 119.837 0.500 1 245 37 49 LYS H H 8.001 0.050 1 246 37 49 LYS HA H 5.216 0.050 1 247 37 49 LYS HE2 H 3.163 0.050 1 248 37 49 LYS HE3 H 3.163 0.050 1 249 37 49 LYS N N 113.449 0.500 1 250 38 50 VAL H H 9.155 0.050 1 251 38 50 VAL HA H 3.857 0.050 1 252 38 50 VAL HG1 H 1.498 0.050 1 253 38 50 VAL N N 119.982 0.500 1 254 39 51 LYS H H 7.486 0.050 1 255 39 51 LYS HA H 4.983 0.050 1 256 39 51 LYS HD2 H 1.568 0.050 1 257 39 51 LYS HD3 H 1.568 0.050 1 258 39 51 LYS N N 113.031 0.500 1 259 40 52 MET H H 8.581 0.050 1 260 40 52 MET HA H 4.017 0.050 1 261 40 52 MET HB2 H 2.253 0.050 1 262 40 52 MET HB3 H 2.253 0.050 1 263 40 52 MET HG2 H 2.563 0.050 1 264 40 52 MET HG3 H 2.563 0.050 1 265 40 52 MET HE H 1.910 0.050 1 266 40 52 MET CA C 54.942 0.500 1 267 40 52 MET CB C 29.723 0.500 1 268 40 52 MET N N 120.103 0.500 1 269 41 53 THR H H 6.982 0.050 1 270 41 53 THR HA H 4.412 0.050 1 271 41 53 THR HB H 4.001 0.050 1 272 41 53 THR HG2 H 1.081 0.050 1 273 41 53 THR CA C 62.099 0.500 1 274 41 53 THR CB C 65.997 0.500 1 275 41 53 THR N N 100.357 0.500 1 276 42 54 THR H H 7.232 0.050 1 277 42 54 THR HG2 H 0.833 0.050 1 278 42 54 THR N N 120.683 0.500 1 279 43 55 HIS HA H 4.466 0.050 1 280 43 55 HIS HB2 H 3.696 0.050 1 281 43 55 HIS HB3 H 3.176 0.050 1 282 43 55 HIS CA C 53.919 0.500 1 283 43 55 HIS CB C 27.689 0.500 1 284 44 56 LEU H H 9.293 0.050 1 285 44 56 LEU HA H 4.530 0.050 1 286 44 56 LEU HB2 H 2.564 0.050 1 287 44 56 LEU HB3 H 2.564 0.050 1 288 44 56 LEU HG H 1.281 0.050 1 289 44 56 LEU N N 124.982 0.500 1 290 45 57 LYS H H 8.262 0.050 1 291 45 57 LYS HB2 H 1.738 0.050 1 292 45 57 LYS HB3 H 1.748 0.050 1 293 45 57 LYS HD2 H 1.413 0.050 1 294 45 57 LYS HD3 H 1.413 0.050 1 295 45 57 LYS N N 121.397 0.500 1 296 47 59 LEU H H 6.916 0.050 1 297 47 59 LEU HB2 H 1.617 0.050 1 298 47 59 LEU HB3 H 1.617 0.050 1 299 47 59 LEU HD1 H 0.376 0.050 1 300 47 59 LEU HD2 H 0.376 0.050 1 301 47 59 LEU N N 121.488 0.500 1 302 48 60 LYS H H 7.736 0.050 1 303 48 60 LYS HB2 H 1.829 0.050 1 304 48 60 LYS HB3 H 1.829 0.050 1 305 48 60 LYS HG2 H 1.261 0.050 1 306 48 60 LYS HG3 H 1.261 0.050 1 307 48 60 LYS HE2 H 3.538 0.050 1 308 48 60 LYS HE3 H 3.538 0.050 1 309 48 60 LYS CA C 58.138 0.500 1 310 48 60 LYS CB C 29.726 0.500 1 311 48 60 LYS CG C 23.255 0.500 1 312 48 60 LYS N N 119.262 0.500 1 313 49 61 GLU H H 8.507 0.050 1 314 49 61 GLU N N 118.161 0.500 1 315 50 62 SER H H 7.934 0.050 1 316 50 62 SER HA H 4.438 0.050 1 317 50 62 SER HB2 H 3.914 0.050 1 318 50 62 SER HB3 H 3.914 0.050 1 319 50 62 SER N N 115.223 0.500 1 320 51 63 TYR H H 8.857 0.050 1 321 51 63 TYR HA H 3.946 0.050 1 322 51 63 TYR HB2 H 3.003 0.050 1 323 51 63 TYR HB3 H 2.716 0.050 1 324 51 63 TYR HD1 H 6.968 0.050 1 325 51 63 TYR HD2 H 6.943 0.050 1 326 51 63 TYR HE1 H 6.915 0.050 1 327 51 63 TYR HE2 H 6.915 0.050 1 328 51 63 TYR CA C 60.456 0.500 1 329 51 63 TYR CB C 35.619 0.500 1 330 51 63 TYR CD1 C 131.394 0.500 1 331 51 63 TYR CD2 C 131.394 0.500 1 332 51 63 TYR CE1 C 118.051 0.500 1 333 51 63 TYR CE2 C 118.051 0.500 1 334 51 63 TYR N N 123.160 0.500 1 335 52 64 CYS H H 8.708 0.050 1 336 52 64 CYS HA H 3.825 0.050 1 337 52 64 CYS HB2 H 3.312 0.050 1 338 52 64 CYS HB3 H 3.265 0.050 1 339 52 64 CYS CA C 62.146 0.500 1 340 52 64 CYS CB C 23.765 0.500 1 341 52 64 CYS N N 117.435 0.500 1 342 53 65 GLN H H 8.150 0.050 1 343 53 65 GLN HA H 4.017 0.050 1 344 53 65 GLN HB2 H 2.159 0.050 1 345 53 65 GLN HB3 H 2.159 0.050 1 346 53 65 GLN HG2 H 2.480 0.050 1 347 53 65 GLN HG3 H 2.480 0.050 1 348 53 65 GLN CA C 56.134 0.500 1 349 53 65 GLN CB C 25.655 0.500 1 350 53 65 GLN CG C 31.184 0.500 1 351 53 65 GLN N N 118.965 0.500 1 352 54 66 ARG H H 7.946 0.050 1 353 54 66 ARG N N 119.708 0.500 1 354 55 67 GLN HA H 4.228 0.050 1 355 55 67 GLN HB2 H 1.407 0.050 1 356 55 67 GLN HB3 H 1.407 0.050 1 357 55 67 GLN HG2 H 1.938 0.050 1 358 55 67 GLN HG3 H 1.938 0.050 1 359 55 67 GLN CA C 52.423 0.500 1 360 55 67 GLN CB C 27.609 0.500 1 361 55 67 GLN CG C 30.607 0.500 1 362 56 68 GLY H H 7.883 0.050 1 363 56 68 GLY N N 109.777 0.500 1 364 57 69 VAL H H 7.710 0.050 1 365 57 69 VAL N N 112.272 0.500 1 366 58 70 PRO HA H 4.748 0.050 1 367 58 70 PRO HB2 H 1.569 0.050 1 368 58 70 PRO HB3 H 1.569 0.050 1 369 59 71 MET H H 8.624 0.050 1 370 59 71 MET HA H 4.423 0.050 1 371 59 71 MET HB2 H 2.061 0.050 1 372 59 71 MET HB3 H 2.061 0.050 1 373 59 71 MET HG2 H 2.649 0.050 1 374 59 71 MET HG3 H 2.649 0.050 1 375 59 71 MET HE H 1.493 0.050 1 376 59 71 MET CA C 55.635 0.500 1 377 59 71 MET CB C 29.853 0.500 1 378 59 71 MET N N 124.692 0.500 1 379 60 72 ASN H H 8.419 0.050 1 380 60 72 ASN HA H 4.480 0.050 1 381 60 72 ASN HB2 H 2.851 0.050 1 382 60 72 ASN HB3 H 2.851 0.050 1 383 60 72 ASN N N 113.547 0.500 1 384 61 73 SER H H 7.728 0.050 1 385 61 73 SER HA H 4.443 0.050 1 386 61 73 SER HB2 H 4.032 0.050 1 387 61 73 SER HB3 H 3.714 0.050 1 388 61 73 SER CA C 62.084 0.500 1 389 61 73 SER CB C 65.977 0.500 1 390 61 73 SER N N 112.225 0.500 1 391 62 74 LEU H H 7.226 0.050 1 392 62 74 LEU HG H 1.435 0.050 1 393 62 74 LEU HD1 H 0.753 0.050 1 394 62 74 LEU HD2 H 0.753 0.050 1 395 62 74 LEU CA C 51.820 0.500 1 396 62 74 LEU CB C 41.920 0.500 1 397 62 74 LEU CG C 22.810 0.500 1 398 62 74 LEU N N 121.177 0.500 1 399 63 75 ARG H H 9.013 0.050 1 400 63 75 ARG HA H 4.457 0.050 1 401 63 75 ARG HB2 H 1.452 0.050 1 402 63 75 ARG HB3 H 1.452 0.050 1 403 63 75 ARG CA C 51.646 0.500 1 404 63 75 ARG CB C 30.130 0.500 1 405 63 75 ARG CG C 24.285 0.500 1 406 63 75 ARG N N 122.946 0.500 1 407 64 76 LEU H H 8.582 0.050 1 408 64 76 LEU HA H 5.076 0.050 1 409 64 76 LEU HB2 H 1.461 0.050 1 410 64 76 LEU HB3 H 1.461 0.050 1 411 64 76 LEU HG H 1.168 0.050 1 412 64 76 LEU HD1 H 0.510 0.050 1 413 64 76 LEU HD2 H 0.510 0.050 1 414 64 76 LEU CA C 50.991 0.500 1 415 64 76 LEU CB C 41.427 0.500 1 416 64 76 LEU CG C 25.019 0.500 1 417 64 76 LEU CD1 C 22.933 0.500 1 418 64 76 LEU CD2 C 22.933 0.500 1 419 64 76 LEU N N 122.249 0.500 1 420 65 77 LEU H H 9.330 0.050 1 421 65 77 LEU HA H 5.107 0.050 1 422 65 77 LEU HB2 H 1.624 0.050 1 423 65 77 LEU HB3 H 1.624 0.050 1 424 65 77 LEU HG H 1.197 0.050 1 425 65 77 LEU HD1 H 0.548 0.050 1 426 65 77 LEU HD2 H 0.548 0.050 1 427 65 77 LEU CA C 51.176 0.500 1 428 65 77 LEU CB C 43.672 0.500 1 429 65 77 LEU CG C 25.062 0.500 1 430 65 77 LEU CD1 C 21.587 0.500 1 431 65 77 LEU CD2 C 21.587 0.500 1 432 65 77 LEU N N 122.888 0.500 1 433 66 78 PHE H H 8.930 0.050 1 434 66 78 PHE HA H 5.144 0.050 1 435 66 78 PHE HB2 H 2.842 0.050 1 436 66 78 PHE HB3 H 2.622 0.050 1 437 66 78 PHE CA C 53.542 0.500 1 438 66 78 PHE CB C 39.167 0.500 1 439 66 78 PHE N N 119.747 0.500 1 440 67 79 GLU H H 9.402 0.050 1 441 67 79 GLU HA H 3.461 0.050 1 442 67 79 GLU HB2 H 1.913 0.050 1 443 67 79 GLU HB3 H 1.913 0.050 1 444 67 79 GLU HG2 H 1.724 0.050 1 445 67 79 GLU HG3 H 1.724 0.050 1 446 67 79 GLU CA C 54.108 0.500 1 447 67 79 GLU CB C 24.403 0.500 1 448 67 79 GLU CG C 32.827 0.500 1 449 67 79 GLU N N 129.029 0.500 1 450 68 80 GLY H H 8.875 0.050 1 451 68 80 GLY HA2 H 3.373 0.050 1 452 68 80 GLY HA3 H 3.373 0.050 1 453 68 80 GLY CA C 42.875 0.500 1 454 68 80 GLY N N 103.501 0.500 1 455 69 81 GLN H H 7.962 0.050 1 456 69 81 GLN HA H 4.478 0.050 1 457 69 81 GLN HB2 H 2.041 0.050 1 458 69 81 GLN HB3 H 2.041 0.050 1 459 69 81 GLN HG2 H 2.222 0.050 1 460 69 81 GLN HG3 H 2.222 0.050 1 461 69 81 GLN CA C 51.143 0.500 1 462 69 81 GLN CB C 28.264 0.500 1 463 69 81 GLN CG C 30.891 0.500 1 464 69 81 GLN N N 120.228 0.500 1 465 70 82 ARG H H 8.732 0.050 1 466 70 82 ARG HA H 4.298 0.050 1 467 70 82 ARG HB2 H 1.654 0.050 1 468 70 82 ARG HB3 H 1.654 0.050 1 469 70 82 ARG HG2 H 1.425 0.050 1 470 70 82 ARG HG3 H 1.425 0.050 1 471 70 82 ARG HD2 H 3.033 0.050 1 472 70 82 ARG HD3 H 3.033 0.050 1 473 70 82 ARG CA C 54.446 0.500 1 474 70 82 ARG CB C 27.619 0.500 1 475 70 82 ARG CG C 24.980 0.500 1 476 70 82 ARG CD C 40.823 0.500 1 477 70 82 ARG N N 124.143 0.500 1 478 71 83 ILE H H 8.520 0.050 1 479 71 83 ILE HA H 4.356 0.050 1 480 71 83 ILE HB H 1.605 0.050 1 481 71 83 ILE HG2 H 0.980 0.050 1 482 71 83 ILE HD1 H 0.820 0.050 1 483 71 83 ILE CA C 58.711 0.500 1 484 71 83 ILE CB C 36.267 0.500 1 485 71 83 ILE CG1 C 24.921 0.500 1 486 71 83 ILE CD1 C 16.312 0.500 1 487 71 83 ILE N N 126.404 0.500 1 488 72 84 ALA H H 10.5008 0.050 1 489 72 84 ALA HA H 4.255 0.050 1 490 72 84 ALA HB H 0.758 0.050 1 491 72 84 ALA CA C 53.525 0.500 1 492 72 84 ALA CB C 16.115 0.500 1 493 72 84 ALA N N 104.649 0.500 1 494 73 85 ASP H H 8.589 0.050 1 495 73 85 ASP HA H 3.997 0.050 1 496 73 85 ASP HB2 H 2.465 0.050 1 497 73 85 ASP HB3 H 2.465 0.050 1 498 73 85 ASP CA C 54.498 0.500 1 499 73 85 ASP CB C 37.813 0.500 1 500 73 85 ASP N N 120.034 0.500 1 501 74 86 ASN H H 7.719 0.050 1 502 74 86 ASN HA H 4.268 0.050 1 503 74 86 ASN HB2 H 2.593 0.050 1 504 74 86 ASN HB3 H 2.593 0.050 1 505 74 86 ASN CA C 49.091 0.500 1 506 74 86 ASN CB C 34.741 0.500 1 507 74 86 ASN N N 109.446 0.500 1 508 75 87 HIS H H 7.377 0.050 1 509 75 87 HIS HA H 4.862 0.050 1 510 75 87 HIS HB2 H 3.316 0.050 1 511 75 87 HIS HB3 H 2.794 0.050 1 512 75 87 HIS HD2 H 6.808 0.050 1 513 75 87 HIS HE1 H 7.875 0.050 1 514 75 87 HIS CA C 53.971 0.050 1 515 75 87 HIS CB C 30.867 0.050 1 516 75 87 HIS CD2 C 116.788 0.050 1 517 75 87 HIS CE1 C 136.760 0.050 1 518 75 87 HIS N N 120.010 0.500 1 519 76 88 THR H H 7.343 0.050 1 520 76 88 THR HG2 H 0.655 0.050 1 521 76 88 THR N N 108.144 0.500 1 522 77 89 PRO HA H 4.131 0.050 1 523 77 89 PRO HB2 H 2.063 0.050 1 524 77 89 PRO HB3 H 2.063 0.050 1 525 78 90 LYS H H 8.038 0.050 1 526 78 90 LYS HA H 3.908 0.050 1 527 78 90 LYS HB2 H 2.146 0.050 1 528 78 90 LYS HB3 H 2.146 0.050 1 529 78 90 LYS HG2 H 1.581 0.050 1 530 78 90 LYS HG3 H 1.581 0.050 1 531 78 90 LYS HD2 H 1.353 0.050 1 532 78 90 LYS HD3 H 1.353 0.050 1 533 78 90 LYS N N 115.229 0.500 1 534 79 91 GLU H H 7.944 0.050 1 535 79 91 GLU HA H 3.887 0.050 1 536 79 91 GLU HB2 H 1.986 0.050 1 537 79 91 GLU HB3 H 1.986 0.050 1 538 79 91 GLU HG2 H 2.159 0.050 1 539 79 91 GLU HG3 H 2.159 0.050 1 540 79 91 GLU CA C 56.153 0.050 1 541 79 91 GLU CB C 27.604 0.050 1 542 79 91 GLU CG C 33.687 0.050 1 543 79 91 GLU N N 120.472 0.500 1 544 80 92 LEU H H 7.442 0.050 1 545 80 92 LEU HA H 4.149 0.050 1 546 80 92 LEU HB2 H 1.373 0.050 1 547 80 92 LEU HB3 H 1.373 0.050 1 548 80 92 LEU HD1 H 0.387 0.050 1 549 80 92 LEU HD2 H 0.387 0.050 1 550 80 92 LEU N N 115.290 0.500 1 551 81 93 GLY H H 7.645 0.050 1 552 81 93 GLY HA2 H 3.815 0.050 1 553 81 93 GLY HA3 H 3.815 0.050 1 554 81 93 GLY CA C 43.987 0.500 1 555 81 93 GLY N N 107.883 0.500 1 556 82 94 MET H H 7.615 0.050 1 557 82 94 MET HA H 4.106 0.050 1 558 82 94 MET HB2 H 1.644 0.050 1 559 82 94 MET HB3 H 1.644 0.050 1 560 82 94 MET HG2 H 1.855 0.050 1 561 82 94 MET HG3 H 1.855 0.050 1 562 82 94 MET HE H 1.191 0.050 1 563 82 94 MET CA C 54.358 0.500 1 564 82 94 MET CB C 30.999 0.500 1 565 82 94 MET N N 117.496 0.500 1 566 83 95 GLU H H 9.301 0.050 1 567 83 95 GLU HA H 4.246 0.050 1 568 83 95 GLU HB2 H 1.856 0.050 1 569 83 95 GLU HB3 H 1.856 0.050 1 570 83 95 GLU HG2 H 2.069 0.050 1 571 83 95 GLU HG3 H 2.069 0.050 1 572 83 95 GLU CA C 54.074 0.500 1 573 83 95 GLU CB C 28.290 0.500 1 574 83 95 GLU CG C 33.799 0.500 1 575 83 95 GLU N N 120.942 0.500 1 576 84 96 GLU H H 8.330 0.050 1 577 84 96 GLU HA H 4.119 0.050 1 578 84 96 GLU HB2 H 1.938 0.050 1 579 84 96 GLU HB3 H 1.938 0.050 1 580 84 96 GLU HG2 H 2.310 0.050 1 581 84 96 GLU HG3 H 2.310 0.050 1 582 84 96 GLU CA C 55.891 0.500 1 583 84 96 GLU CB C 27.177 0.500 1 584 84 96 GLU CG C 32.480 0.500 1 585 84 96 GLU N N 119.059 0.500 1 586 85 97 GLU H H 9.331 0.050 1 587 85 97 GLU HA H 3.567 0.050 1 588 85 97 GLU HB2 H 2.262 0.050 1 589 85 97 GLU HB3 H 2.262 0.050 1 590 85 97 GLU CA C 56.264 0.500 1 591 85 97 GLU CB C 27.203 0.500 1 592 85 97 GLU CG C 34.784 0.500 1 593 85 97 GLU N N 118.479 0.500 1 594 86 98 ASP H H 8.147 0.050 1 595 86 98 ASP HA H 4.361 0.050 1 596 86 98 ASP HB2 H 2.585 0.050 1 597 86 98 ASP HB3 H 2.585 0.050 1 598 86 98 ASP CA C 53.111 0.500 1 599 86 98 ASP CB C 39.580 0.500 1 600 86 98 ASP N N 120.248 0.500 1 601 87 99 VAL H H 8.175 0.050 1 602 87 99 VAL HA H 4.921 0.050 1 603 87 99 VAL HB H 1.918 0.050 1 604 87 99 VAL HG1 H 0.919 0.050 1 605 87 99 VAL CA C 58.587 0.500 1 606 87 99 VAL CB C 32.031 0.500 1 607 87 99 VAL CG1 C 19.276 0.500 1 608 87 99 VAL N N 116.737 0.500 1 609 88 100 ILE H H 9.137 0.050 1 610 88 100 ILE HA H 4.689 0.050 1 611 88 100 ILE HB H 1.618 0.050 1 612 88 100 ILE HG2 H 0.710 0.050 1 613 88 100 ILE CA C 56.504 0.500 1 614 88 100 ILE CB C 38.050 0.500 1 615 88 100 ILE CG1 C 25.473 0.500 1 616 88 100 ILE CD1 C 16.112 0.500 1 617 88 100 ILE N N 127.426 0.500 1 618 89 101 GLU H H 8.794 0.050 1 619 89 101 GLU HA H 4.909 0.050 1 620 89 101 GLU HB2 H 1.950 0.050 1 621 89 101 GLU HB3 H 1.950 0.050 1 622 89 101 GLU CA C 52.361 0.500 1 623 89 101 GLU CB C 30.494 0.500 1 624 89 101 GLU CG C 34.353 0.500 1 625 89 101 GLU N N 125.289 0.500 1 626 90 102 VAL H H 8.041 0.050 1 627 90 102 VAL HA H 4.687 0.050 1 628 90 102 VAL HB H 1.640 0.050 1 629 90 102 VAL HG1 H 0.689 0.050 1 630 90 102 VAL CA C 58.029 0.500 1 631 90 102 VAL CB C 31.265 0.500 1 632 90 102 VAL CG1 C 18.886 0.500 1 633 90 102 VAL N N 119.563 0.500 1 634 91 103 TYR H H 8.837 0.050 1 635 91 103 TYR HA H 4.602 0.050 1 636 91 103 TYR HB2 H 2.847 0.050 1 637 91 103 TYR HB3 H 2.847 0.050 1 638 91 103 TYR HD1 H 6.916 0.050 1 639 91 103 TYR HD2 H 6.916 0.050 1 640 91 103 TYR HE1 H 7.036 0.050 1 641 91 103 TYR HE2 H 7.036 0.050 1 642 91 103 TYR CA C 53.959 0.500 1 643 91 103 TYR CB C 39.210 0.500 1 644 91 103 TYR CD1 C 131.652 0.500 1 645 91 103 TYR CD2 C 131.652 0.500 1 646 91 103 TYR CE1 C 118.487 0.500 1 647 91 103 TYR CE2 C 118.487 0.500 1 648 91 103 TYR N N 125.739 0.500 1 649 92 104 GLN H H 8.444 0.050 1 650 92 104 GLN HA H 4.576 0.050 1 651 92 104 GLN HB2 H 1.856 0.050 1 652 92 104 GLN HB3 H 1.856 0.050 1 653 92 104 GLN HG2 H 2.218 0.050 1 654 92 104 GLN HG3 H 2.218 0.050 1 655 92 104 GLN CA C 52.376 0.500 1 656 92 104 GLN CB C 27.593 0.500 1 657 92 104 GLN CG C 31.337 0.500 1 658 92 104 GLN N N 122.743 0.500 1 659 93 105 GLU H H 8.494 0.050 1 660 93 105 GLU HA H 4.242 0.050 1 661 93 105 GLU HB2 H 1.765 0.050 1 662 93 105 GLU HB3 H 1.765 0.050 1 663 93 105 GLU HG2 H 2.109 0.050 1 664 93 105 GLU HG3 H 2.109 0.050 1 665 93 105 GLU CA C 53.461 0.500 1 666 93 105 GLU CB C 28.059 0.500 1 667 93 105 GLU CG C 33.113 0.500 1 668 93 105 GLU N N 124.603 0.500 1 669 94 106 GLN H H 8.676 0.050 1 670 94 106 GLN HA H 4.351 0.050 1 671 94 106 GLN HB2 H 1.957 0.050 1 672 94 106 GLN HB3 H 1.957 0.050 1 673 94 106 GLN HG2 H 2.269 0.050 1 674 94 106 GLN HG3 H 2.269 0.050 1 675 94 106 GLN CA C 55.645 0.500 1 676 94 106 GLN CB C 26.872 0.500 1 677 94 106 GLN CG C 31.017 0.500 1 678 94 106 GLN N N 122.728 0.500 1 679 95 107 THR H H 8.337 0.050 1 680 95 107 THR HA H 4.155 0.050 1 681 95 107 THR HG2 H 1.083 0.050 1 682 95 107 THR CA C 59.002 0.500 1 683 95 107 THR CB C 67.152 0.500 1 684 95 107 THR N N 115.756 0.500 1 685 96 108 GLY H H 8.470 0.050 1 686 96 108 GLY HA2 H 3.892 0.050 1 687 96 108 GLY HA3 H 3.892 0.050 1 688 96 108 GLY CA C 42.861 0.500 1 689 96 108 GLY N N 111.654 0.500 1 690 97 109 GLY H H 7.993 0.050 1 691 97 109 GLY N N 115.300 0.500 1 stop_ save_