data_25827 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for metal-binding domain 1 of ATP7B ; _BMRB_accession_number 25827 _BMRB_flat_file_name bmr25827.str _Entry_type original _Submission_date 2015-09-27 _Accession_date 2015-09-27 _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 Yu Corey . . 2 Lee Woonghee . . 3 Dmitriev Oleg . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 335 "13C chemical shifts" 293 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-28 original BMRB . stop_ _Original_release_date 2016-03-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Metal-binding domain 1 of ATP7B ; _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 Corey . . 2 Lee Woonghee . . 3 Dmitriev Oleg . . 4 Yu Corey . . 5 Lee Woonghee . . 6 Dmitriev Oleg . . 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 'metal-binding domain 1 of ATP7B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8122.508 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; AGHMQVATSTVRILGMTCQS CVKSIEDRISNLKGIISMKV SLEQGSATVKYVPSVVCLQQ VCHQIGDMGFEASIAE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLY 3 HIS 4 MET 5 GLN 6 VAL 7 ALA 8 THR 9 SER 10 THR 11 VAL 12 ARG 13 ILE 14 LEU 15 GLY 16 MET 17 THR 18 CYS 19 GLN 20 SER 21 CYS 22 VAL 23 LYS 24 SER 25 ILE 26 GLU 27 ASP 28 ARG 29 ILE 30 SER 31 ASN 32 LEU 33 LYS 34 GLY 35 ILE 36 ILE 37 SER 38 MET 39 LYS 40 VAL 41 SER 42 LEU 43 GLU 44 GLN 45 GLY 46 SER 47 ALA 48 THR 49 VAL 50 LYS 51 TYR 52 VAL 53 PRO 54 SER 55 VAL 56 VAL 57 CYS 58 LEU 59 GLN 60 GLN 61 VAL 62 CYS 63 HIS 64 GLN 65 ILE 66 GLY 67 ASP 68 MET 69 GLY 70 PHE 71 GLU 72 ALA 73 SER 74 ILE 75 ALA 76 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity Human 9606 Eukaryota Metazoa Homo sapiens ATP7B 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 'recombinant technology' . Escherichia coli BL21(DE3) pTYB12 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 $entity 0.5 mM '[U-13C; U-15N]' HEPES 50 mM 'natural abundance' DSS 0.5 mM 'natural abundance' TCEP 5 mM 'natural abundance' D2O 10 % '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_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PONDEROSA_C-S _Saveframe_category software _Name PONDEROSA_C-S _Version . loop_ _Vendor _Address _Electronic_address 'PONDEROSA C/S (Woonghee Lee, Markley)' . . stop_ loop_ _Task 'peak picking' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.4 . 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 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 $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CACB' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N TOCSY' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.239 0.020 1 2 1 1 ALA HB H 2.036 0.020 1 3 2 2 GLY H H 8.539 0.020 1 4 2 2 GLY HA2 H 3.954 0.020 1 5 2 2 GLY C C 174.061 0.300 1 6 2 2 GLY CA C 45.651 0.300 1 7 2 2 GLY N N 109.659 0.300 1 8 3 3 HIS H H 8.030 0.020 1 9 3 3 HIS HA H 4.409 0.020 1 10 3 3 HIS C C 176.072 0.300 1 11 3 3 HIS CA C 56.011 0.300 1 12 3 3 HIS CB C 33.362 0.300 1 13 3 3 HIS N N 120.603 0.300 1 14 4 4 MET H H 8.410 0.020 1 15 4 4 MET C C 176.179 0.300 1 16 4 4 MET CA C 61.071 0.300 1 17 4 4 MET CB C 38.720 0.300 1 18 4 4 MET N N 124.310 0.300 1 19 5 5 GLN HA H 4.296 0.020 1 20 5 5 GLN HB2 H 2.348 0.020 1 21 5 5 GLN HG2 H 2.036 0.020 1 22 5 5 GLN C C 174.687 0.300 1 23 5 5 GLN CA C 56.218 0.300 1 24 5 5 GLN CB C 29.561 0.300 1 25 5 5 GLN CG C 33.802 0.300 1 26 6 6 VAL H H 7.942 0.020 1 27 6 6 VAL HA H 4.347 0.020 1 28 6 6 VAL HB H 1.854 0.020 1 29 6 6 VAL HG1 H 0.810 0.020 1 30 6 6 VAL HG2 H 0.810 0.020 1 31 6 6 VAL C C 174.807 0.300 1 32 6 6 VAL CA C 61.418 0.300 1 33 6 6 VAL CB C 34.320 0.300 1 34 6 6 VAL CG1 C 21.769 0.300 1 35 6 6 VAL CG2 C 21.171 0.300 1 36 6 6 VAL N N 120.095 0.300 1 37 7 7 ALA H H 8.952 0.020 1 38 7 7 ALA HA H 4.635 0.020 1 39 7 7 ALA HB H 0.842 0.020 1 40 7 7 ALA C C 174.913 0.300 1 41 7 7 ALA CA C 50.684 0.300 1 42 7 7 ALA CB C 21.637 0.300 1 43 7 7 ALA N N 130.230 0.300 1 44 8 8 THR H H 8.211 0.020 1 45 8 8 THR HA H 5.594 0.020 1 46 8 8 THR HB H 3.910 0.020 1 47 8 8 THR HG2 H 1.119 0.020 1 48 8 8 THR C C 174.846 0.300 1 49 8 8 THR CA C 61.524 0.300 1 50 8 8 THR CB C 71.228 0.300 1 51 8 8 THR CG2 C 21.171 0.300 1 52 8 8 THR N N 114.219 0.300 1 53 9 9 SER H H 9.329 0.020 1 54 9 9 SER HA H 5.049 0.020 1 55 9 9 SER HB2 H 3.855 0.020 1 56 9 9 SER HB3 H 3.642 0.020 1 57 9 9 SER HG H 5.040 0.020 1 58 9 9 SER C C 172.023 0.300 1 59 9 9 SER CA C 57.822 0.300 1 60 9 9 SER CB C 67.178 0.300 1 61 9 9 SER N N 121.231 0.300 1 62 10 10 THR H H 8.790 0.020 1 63 10 10 THR HA H 5.423 0.020 1 64 10 10 THR HB H 3.995 0.020 1 65 10 10 THR HG1 H 4.795 0.020 1 66 10 10 THR HG2 H 1.140 0.020 1 67 10 10 THR C C 173.754 0.300 1 68 10 10 THR CA C 61.591 0.300 1 69 10 10 THR CB C 70.230 0.300 1 70 10 10 THR CG2 C 21.570 0.300 1 71 10 10 THR N N 119.646 0.300 1 72 11 11 VAL H H 8.973 0.020 1 73 11 11 VAL HA H 4.688 0.020 1 74 11 11 VAL HB H 1.823 0.020 1 75 11 11 VAL HG1 H 0.715 0.020 1 76 11 11 VAL HG2 H 0.618 0.020 1 77 11 11 VAL C C 174.940 0.300 1 78 11 11 VAL CA C 59.487 0.300 1 79 11 11 VAL CB C 35.207 0.300 1 80 11 11 VAL CG1 C 21.836 0.300 1 81 11 11 VAL CG2 C 20.573 0.300 1 82 11 11 VAL N N 122.726 0.300 1 83 12 12 ARG H H 9.274 0.020 1 84 12 12 ARG HA H 4.551 0.020 1 85 12 12 ARG HB2 H 1.886 0.020 1 86 12 12 ARG HB3 H 1.730 0.020 1 87 12 12 ARG HG2 H 1.564 0.020 1 88 12 12 ARG HG3 H 1.301 0.020 1 89 12 12 ARG C C 175.632 0.300 1 90 12 12 ARG CA C 55.731 0.300 1 91 12 12 ARG CB C 31.020 0.300 1 92 12 12 ARG CG C 27.42 0.300 1 93 12 12 ARG CD C 43.175 0.300 1 94 12 12 ARG N N 127.240 0.300 1 95 13 13 ILE H H 8.210 0.020 1 96 13 13 ILE HA H 4.741 0.020 1 97 13 13 ILE HB H 1.289 0.020 1 98 13 13 ILE HG12 H 1.289 0.020 1 99 13 13 ILE HG2 H 0.647 0.020 1 100 13 13 ILE HD1 H 0.607 0.020 1 101 13 13 ILE C C 174.540 0.300 1 102 13 13 ILE CA C 60.978 0.300 1 103 13 13 ILE CB C 41.487 0.300 1 104 13 13 ILE CG1 C 27.686 0.300 1 105 13 13 ILE CG2 C 18.18 0.300 1 106 13 13 ILE CD1 C 15.321 0.300 1 107 13 13 ILE N N 123.234 0.300 1 108 14 14 LEU H H 9.146 0.020 1 109 14 14 LEU HA H 4.765 0.020 1 110 14 14 LEU HB2 H 1.822 0.020 1 111 14 14 LEU HB3 H 1.662 0.020 1 112 14 14 LEU HD1 H 0.941 0.020 1 113 14 14 LEU HD2 H 0.901 0.020 1 114 14 14 LEU C C 177.391 0.300 1 115 14 14 LEU CA C 54.107 0.300 1 116 14 14 LEU CB C 43.616 0.300 1 117 14 14 LEU CG C 27.619 0.300 1 118 14 14 LEU CD1 C 25.093 0.300 1 119 14 14 LEU CD2 C 23.165 0.300 1 120 14 14 LEU N N 128.287 0.300 1 121 15 15 GLY H H 8.515 0.020 1 122 15 15 GLY HA2 H 4.699 0.020 1 123 15 15 GLY HA3 H 3.713 0.020 1 124 15 15 GLY C C 175.726 0.300 1 125 15 15 GLY CA C 45.344 0.300 1 126 15 15 GLY N N 107.835 0.300 1 127 16 16 MET H H 8.925 0.020 1 128 16 16 MET HA H 4.699 0.020 1 129 16 16 MET HB2 H 2.052 0.020 1 130 16 16 MET HG2 H 2.374 0.020 1 131 16 16 MET HE H 1.906 0.020 1 132 16 16 MET C C 177.404 0.300 1 133 16 16 MET CA C 57.116 0.300 1 134 16 16 MET CB C 34.852 0.300 1 135 16 16 MET N N 120.244 0.300 1 136 17 17 THR C C 174.700 0.300 1 137 17 17 THR CA C 62.736 0.300 1 138 17 17 THR CB C 64.427 0.300 1 139 17 17 THR CG2 C 21.304 0.300 1 140 18 18 CYS H H 8.691 0.020 1 141 18 18 CYS HA H 4.423 0.020 1 142 18 18 CYS HG H 1.680 0.020 1 143 18 18 CYS C C 177.431 0.300 1 144 18 18 CYS CA C 55.507 0.300 1 145 18 18 CYS CB C 42.264 0.300 1 146 18 18 CYS N N 120.513 0.300 1 147 19 19 GLN H H 8.342 0.020 1 148 19 19 GLN HA H 4.338 0.020 1 149 19 19 GLN HB2 H 1.936 0.020 1 150 19 19 GLN HB3 H 2.107 0.020 1 151 19 19 GLN C C 175.832 0.300 1 152 19 19 GLN CA C 56.583 0.300 1 153 19 19 GLN CB C 30.678 0.300 1 154 19 19 GLN CG C 36.261 0.300 1 155 19 19 GLN N N 121.231 0.300 1 156 20 20 SER H H 7.953 0.020 1 157 20 20 SER HA H 4.381 0.020 1 158 20 20 SER HB2 H 3.761 0.020 1 159 20 20 SER C C 177.004 0.300 1 160 20 20 SER N N 116.089 0.300 1 161 21 21 CYS H H 7.854 0.020 1 162 21 21 CYS HA H 4.082 0.020 1 163 21 21 CYS HB2 H 3.244 0.020 1 164 21 21 CYS HB3 H 2.881 0.020 1 165 21 21 CYS HG H 2.359 0.020 1 166 21 21 CYS C C 177.004 0.300 1 167 21 21 CYS CA C 63.162 0.300 1 168 21 21 CYS CB C 28.854 0.300 1 169 21 21 CYS N N 125.147 0.300 1 170 22 22 VAL H H 6.834 0.020 1 171 22 22 VAL HA H 4.352 0.020 1 172 22 22 VAL HG1 H 0.941 0.020 1 173 22 22 VAL HG2 H 0.882 0.020 1 174 22 22 VAL C C 177.178 0.300 1 175 22 22 VAL CA C 66.545 0.300 1 176 22 22 VAL CB C 31.730 0.300 1 177 22 22 VAL CG1 C 21.178 0.300 1 178 22 22 VAL CG2 C 23.364 0.300 1 179 22 22 VAL N N 118.062 0.300 1 180 23 23 LYS H H 7.936 0.020 1 181 23 23 LYS HA H 4.082 0.020 1 182 23 23 LYS HB2 H 1.922 0.020 1 183 23 23 LYS HD2 H 1.554 0.020 1 184 23 23 LYS HD3 H 1.467 0.020 1 185 23 23 LYS HE2 H 2.364 0.020 1 186 23 23 LYS C C 178.456 0.300 1 187 23 23 LYS CA C 58.794 0.300 1 188 23 23 LYS CB C 32.439 0.300 1 189 23 23 LYS CG C 24.827 0.300 1 190 23 23 LYS CD C 28.882 0.300 1 191 23 23 LYS CE C 42.311 0.300 1 192 23 23 LYS N N 117.823 0.300 1 193 24 24 SER H H 8.062 0.020 1 194 24 24 SER HA H 4.068 0.020 1 195 24 24 SER HB2 H 4.072 0.020 1 196 24 24 SER HB3 H 4.012 0.020 1 197 24 24 SER C C 177.364 0.300 1 198 24 24 SER CA C 62.017 0.300 1 199 24 24 SER CB C 62.600 0.300 1 200 24 24 SER N N 113.895 0.300 1 201 25 25 ILE H H 7.888 0.020 1 202 25 25 ILE HA H 3.542 0.020 1 203 25 25 ILE HB H 1.638 0.020 1 204 25 25 ILE HD1 H 0.589 0.020 1 205 25 25 ILE C C 177.537 0.300 1 206 25 25 ILE CA C 66.012 0.300 1 207 25 25 ILE CB C 38.791 0.300 1 208 25 25 ILE CG1 C 29.414 0.300 1 209 25 25 ILE CG2 C 18.180 0.300 1 210 25 25 ILE CD1 C 14.058 0.300 1 211 25 25 ILE N N 122.845 0.300 1 212 26 26 GLU H H 8.519 0.020 1 213 26 26 GLU HA H 3.628 0.020 1 214 26 26 GLU HB2 H 2.032 0.020 1 215 26 26 GLU HG2 H 2.150 0.020 1 216 26 26 GLU C C 180.041 0.300 1 217 26 26 GLU CA C 61.178 0.300 1 218 26 26 GLU CB C 29.601 0.300 1 219 26 26 GLU CG C 38.322 0.300 1 220 26 26 GLU N N 118.630 0.300 1 221 27 27 ASP H H 8.973 0.020 1 222 27 27 ASP HA H 4.338 0.020 1 223 27 27 ASP HB2 H 2.832 0.020 1 224 27 27 ASP HB3 H 2.633 0.020 1 225 27 27 ASP C C 178.070 0.300 1 226 27 27 ASP CA C 57.529 0.300 1 227 27 27 ASP CB C 40.423 0.300 1 228 27 27 ASP N N 119.676 0.300 1 229 28 28 ARG H H 7.630 0.020 1 230 28 28 ARG HA H 4.181 0.020 1 231 28 28 ARG HB2 H 2.072 0.020 1 232 28 28 ARG HB3 H 1.915 0.020 1 233 28 28 ARG HD2 H 3.525 0.020 1 234 28 28 ARG C C 179.296 0.300 1 235 28 28 ARG CA C 58.595 0.300 1 236 28 28 ARG CB C 30.310 0.300 1 237 28 28 ARG CG C 27.088 0.300 1 238 28 28 ARG CD C 42.510 0.300 1 239 28 28 ARG N N 118.092 0.300 1 240 29 29 ILE H H 8.427 0.020 1 241 29 29 ILE HA H 3.947 0.020 1 242 29 29 ILE HB H 1.798 0.020 1 243 29 29 ILE HG12 H 1.028 0.020 1 244 29 29 ILE HG13 H 0.920 0.020 1 245 29 29 ILE HG2 H 0.725 0.020 1 246 29 29 ILE HD1 H 0.589 0.020 1 247 29 29 ILE C C 177.777 0.300 1 248 29 29 ILE CA C 60.685 0.300 1 249 29 29 ILE CB C 35.278 0.300 1 250 29 29 ILE CG1 C 28.085 0.300 1 251 29 29 ILE CG2 C 19.576 0.300 1 252 29 29 ILE CD1 C 9.338 0.300 1 253 29 29 ILE N N 116.597 0.300 1 254 30 30 SER H H 8.236 0.020 1 255 30 30 SER HA H 4.049 0.020 1 256 30 30 SER HB2 H 3.603 0.020 1 257 30 30 SER HG H 5.370 0.020 1 258 30 30 SER C C 173.941 0.300 1 259 30 30 SER CA C 62.110 0.300 1 260 30 30 SER CB C 62.884 0.300 1 261 30 30 SER N N 113.160 0.300 1 262 31 31 ASN H H 6.919 0.020 1 263 31 31 ASN HA H 4.774 0.020 1 264 31 31 ASN HB2 H 2.941 0.020 1 265 31 31 ASN HB3 H 2.674 0.020 1 266 31 31 ASN C C 175.046 0.300 1 267 31 31 ASN CA C 53.547 0.300 1 268 31 31 ASN CB C 39.997 0.300 1 269 31 31 ASN N N 115.520 0.300 1 270 32 32 LEU H H 7.620 0.020 1 271 32 32 LEU HA H 4.336 0.020 1 272 32 32 LEU HB2 H 1.886 0.020 1 273 32 32 LEU HB3 H 1.661 0.020 1 274 32 32 LEU HG H 1.369 0.020 1 275 32 32 LEU HD1 H 0.852 0.020 1 276 32 32 LEU HD2 H 0.745 0.020 1 277 32 32 LEU C C 177.071 0.300 1 278 32 32 LEU CA C 54.839 0.300 1 279 32 32 LEU CB C 41.807 0.300 1 280 32 32 LEU CG C 26.423 0.300 1 281 32 32 LEU CD1 C 23.697 0.300 1 282 32 32 LEU CD2 C 24.960 0.300 1 283 32 32 LEU N N 122.666 0.300 1 284 33 33 LYS H H 8.451 0.020 1 285 33 33 LYS HA H 4.054 0.020 1 286 33 33 LYS HB2 H 1.818 0.020 1 287 33 33 LYS HB3 H 1.720 0.020 1 288 33 33 LYS HG2 H 1.545 0.020 1 289 33 33 LYS HG3 H 1.398 0.020 1 290 33 33 LYS C C 176.698 0.300 1 291 33 33 LYS CA C 57.982 0.300 1 292 33 33 LYS CB C 31.942 0.300 1 293 33 33 LYS CG C 24.694 0.300 1 294 33 33 LYS CD C 29.281 0.300 1 295 33 33 LYS CE C 42.111 0.300 1 296 33 33 LYS N N 125.955 0.300 1 297 34 34 GLY H H 8.616 0.020 1 298 34 34 GLY HA2 H 4.272 0.020 1 299 34 34 GLY HA3 H 3.527 0.020 1 300 34 34 GLY C C 173.381 0.300 1 301 34 34 GLY CA C 45.544 0.300 1 302 34 34 GLY N N 110.541 0.300 1 303 35 35 ILE H H 7.580 0.020 1 304 35 35 ILE HA H 4.272 0.020 1 305 35 35 ILE HB H 2.440 0.020 1 306 35 35 ILE HG12 H 1.379 0.020 1 307 35 35 ILE HG2 H 0.735 0.020 1 308 35 35 ILE HD1 H 0.481 0.020 1 309 35 35 ILE C C 176.352 0.300 1 310 35 35 ILE CA C 58.608 0.300 1 311 35 35 ILE CB C 35.029 0.300 1 312 35 35 ILE CG1 C 25.025 0.300 1 313 35 35 ILE CG2 C 16.917 0.300 1 314 35 35 ILE CD1 C 9.272 0.300 1 315 35 35 ILE N N 119.258 0.300 1 316 36 36 ILE H H 9.244 0.020 1 317 36 36 ILE HA H 4.081 0.020 1 318 36 36 ILE HB H 1.502 0.020 1 319 36 36 ILE HG12 H 1.223 0.020 1 320 36 36 ILE HG2 H 0.884 0.020 1 321 36 36 ILE HD1 H 0.462 0.020 1 322 36 36 ILE C C 176.298 0.300 1 323 36 36 ILE CA C 61.791 0.300 1 324 36 36 ILE CB C 38.152 0.300 1 325 36 36 ILE CG1 C 28.018 0.300 1 326 36 36 ILE CG2 C 16.917 0.300 1 327 36 36 ILE CD1 C 12.064 0.300 1 328 36 36 ILE N N 130.708 0.300 1 329 37 37 SER H H 8.002 0.020 1 330 37 37 SER HA H 4.613 0.020 1 331 37 37 SER HB2 H 3.804 0.020 1 332 37 37 SER HG H 5.551 0.020 1 333 37 37 SER C C 171.809 0.300 1 334 37 37 SER CA C 57.636 0.300 1 335 37 37 SER CB C 64.729 0.300 1 336 37 37 SER N N 111.336 0.300 1 337 38 38 MET H H 8.651 0.020 1 338 38 38 MET HA H 5.006 0.020 1 339 38 38 MET HB2 H 2.269 0.020 1 340 38 38 MET HB3 H 2.088 0.020 1 341 38 38 MET HE H 1.701 0.020 1 342 38 38 MET C C 172.755 0.300 1 343 38 38 MET CA C 54.719 0.300 1 344 38 38 MET CB C 35.562 0.300 1 345 38 38 MET CG C 33.868 0.300 1 346 38 38 MET CE C 19.576 0.300 1 347 38 38 MET N N 123.742 0.300 1 348 39 39 LYS H H 8.173 0.020 1 349 39 39 LYS HA H 4.954 0.020 1 350 39 39 LYS HB2 H 1.789 0.020 1 351 39 39 LYS HG2 H 1.330 0.020 1 352 39 39 LYS HD2 H 1.662 0.020 1 353 39 39 LYS C C 175.872 0.300 1 354 39 39 LYS CA C 53.907 0.300 1 355 39 39 LYS CB C 34.604 0.300 1 356 39 39 LYS CG C 24.429 0.300 1 357 39 39 LYS CD C 28.484 0.300 1 358 39 39 LYS CE C 41.978 0.300 1 359 39 39 LYS N N 126.343 0.300 1 360 40 40 VAL H H 10.339 0.020 1 361 40 40 VAL HA H 4.267 0.020 1 362 40 40 VAL HB H 2.192 0.020 1 363 40 40 VAL HG1 H 0.813 0.020 1 364 40 40 VAL C C 174.327 0.300 1 365 40 40 VAL CA C 61.899 0.300 1 366 40 40 VAL CB C 32.617 0.300 1 367 40 40 VAL CG1 C 23.099 0.300 1 368 40 40 VAL N N 131.217 0.300 1 369 41 41 SER H H 9.122 0.020 1 370 41 41 SER HA H 4.878 0.020 1 371 41 41 SER HB2 H 3.804 0.020 1 372 41 41 SER C C 175.179 0.300 1 373 41 41 SER CA C 55.359 0.300 1 374 41 41 SER CB C 63.381 0.300 1 375 41 41 SER N N 121.440 0.300 1 376 42 42 LEU H H 9.139 0.020 1 377 42 42 LEU HA H 4.805 0.020 1 378 42 42 LEU HB2 H 1.737 0.020 1 379 42 42 LEU HB3 H 1.439 0.020 1 380 42 42 LEU HD1 H 0.764 0.020 1 381 42 42 LEU HD2 H 0.667 0.020 1 382 42 42 LEU C C 179.189 0.300 1 383 42 42 LEU CA C 58.262 0.300 1 384 42 42 LEU CB C 41.913 0.300 1 385 42 42 LEU CG C 25.891 0.300 1 386 42 42 LEU CD1 C 23.764 0.300 1 387 42 42 LEU N N 131.575 0.300 1 388 43 43 GLU H H 9.041 0.020 1 389 43 43 GLU HA H 4.805 0.020 1 390 43 43 GLU HB2 H 1.965 0.020 1 391 43 43 GLU HG2 H 2.312 0.020 1 392 43 43 GLU C C 178.456 0.300 1 393 43 43 GLU CA C 59.926 0.300 1 394 43 43 GLU CB C 29.317 0.300 1 395 43 43 GLU CG C 36.793 0.300 1 396 43 43 GLU N N 117.524 0.300 1 397 44 44 GLN H H 7.651 0.020 1 398 44 44 GLN HA H 4.336 0.020 1 399 44 44 GLN HB2 H 1.906 0.020 1 400 44 44 GLN HB3 H 1.801 0.020 1 401 44 44 GLN HG2 H 2.325 0.020 1 402 44 44 GLN HG3 H 2.228 0.020 1 403 44 44 GLN C C 176.765 0.300 1 404 44 44 GLN CA C 55.545 0.300 1 405 44 44 GLN CB C 29.601 0.300 1 406 44 44 GLN CG C 34.533 0.300 1 407 44 44 GLN N N 113.278 0.300 1 408 45 45 GLY H H 7.884 0.020 1 409 45 45 GLY HA2 H 3.969 0.020 1 410 45 45 GLY HA3 H 3.686 0.020 1 411 45 45 GLY C C 174.487 0.300 1 412 45 45 GLY CA C 47.342 0.300 1 413 45 45 GLY N N 110.453 0.300 1 414 46 46 SER H H 7.807 0.020 1 415 46 46 SER HA H 5.412 0.020 1 416 46 46 SER HB2 H 3.686 0.020 1 417 46 46 SER C C 171.503 0.300 1 418 46 46 SER CA C 56.544 0.300 1 419 46 46 SER CB C 66.327 0.300 1 420 46 46 SER N N 111.130 0.300 1 421 47 47 ALA H H 9.349 0.020 1 422 47 47 ALA HA H 5.295 0.020 1 423 47 47 ALA HB H 1.183 0.020 1 424 47 47 ALA C C 175.806 0.300 1 425 47 47 ALA CA C 50.352 0.300 1 426 47 47 ALA CB C 24.951 0.300 1 427 47 47 ALA N N 120.663 0.300 1 428 48 48 THR H H 8.634 0.020 1 429 48 48 THR HA H 4.880 0.020 1 430 48 48 THR HB H 3.889 0.020 1 431 48 48 THR HG2 H 1.129 0.020 1 432 48 48 THR C C 173.847 0.300 1 433 48 48 THR CA C 62.163 0.300 1 434 48 48 THR CB C 69.698 0.300 1 435 48 48 THR CG2 C 21.57 0.300 1 436 48 48 THR N N 117.344 0.300 1 437 49 49 VAL H H 9.400 0.020 1 438 49 49 VAL HA H 4.858 0.020 1 439 49 49 VAL HB H 1.95 0.020 1 440 49 49 VAL HG1 H 0.828 0.020 1 441 49 49 VAL C C 173.208 0.300 1 442 49 49 VAL CA C 59.860 0.300 1 443 49 49 VAL CB C 34.852 0.300 1 444 49 49 VAL CG1 C 21.371 0.300 1 445 49 49 VAL N N 129.782 0.300 1 446 50 50 LYS H H 8.997 0.020 1 447 50 50 LYS HA H 5.924 0.020 1 448 50 50 LYS HB2 H 1.723 0.020 1 449 50 50 LYS HG2 H 1.449 0.020 1 450 50 50 LYS C C 176.671 0.300 1 451 50 50 LYS CA C 55.052 0.300 1 452 50 50 LYS CB C 34.355 0.300 1 453 50 50 LYS CG C 25.359 0.300 1 454 50 50 LYS CD C 29.481 0.300 1 455 50 50 LYS CE C 41.978 0.300 1 456 50 50 LYS N N 128.107 0.300 1 457 51 51 TYR H H 9.478 0.020 1 458 51 51 TYR HA H 5.551 0.020 1 459 51 51 TYR HB2 H 2.931 0.020 1 460 51 51 TYR HB3 H 2.718 0.020 1 461 51 51 TYR HD1 H 6.891 0.020 1 462 51 51 TYR HD2 H 6.891 0.020 1 463 51 51 TYR HE1 H 6.804 0.020 1 464 51 51 TYR HE2 H 6.804 0.020 1 465 51 51 TYR C C 171.343 0.300 1 466 51 51 TYR CA C 55.492 0.300 1 467 51 51 TYR CB C 41.452 0.300 1 468 51 51 TYR N N 124.310 0.300 1 469 52 52 VAL H H 8.702 0.020 1 470 52 52 VAL HA H 4.720 0.020 1 471 52 52 VAL HB H 2.184 0.020 1 472 52 52 VAL HG1 H 0.998 0.020 1 473 52 52 VAL HG2 H 0.803 0.020 1 474 52 52 VAL C C 176.045 0.300 1 475 52 52 VAL CA C 59.580 0.300 1 476 52 52 VAL CB C 32.688 0.300 1 477 52 52 VAL N N 122.068 0.300 1 478 53 53 PRO HA H 4.367 0.020 1 479 53 53 PRO HB2 H 2.363 0.020 1 480 53 53 PRO HB3 H 2.107 0.020 1 481 53 53 PRO C C 177.111 0.300 1 482 53 53 PRO CA C 64.341 0.300 1 483 53 53 PRO CB C 31.940 0.300 1 484 53 53 PRO CG C 27.154 0.300 1 485 54 54 SER H H 7.898 0.020 1 486 54 54 SER HA H 4.345 0.020 1 487 54 54 SER HB2 H 4.054 0.020 1 488 54 54 SER HB3 H 3.883 0.020 1 489 54 54 SER C C 174.580 0.300 1 490 54 54 SER CA C 59.726 0.300 1 491 54 54 SER CB C 62.635 0.300 1 492 54 54 SER N N 109.924 0.300 1 493 55 55 VAL H H 8.163 0.020 1 494 55 55 VAL HA H 4.123 0.020 1 495 55 55 VAL HB H 2.078 0.020 1 496 55 55 VAL HG1 H 1.076 0.020 1 497 55 55 VAL HG2 H 0.938 0.020 1 498 55 55 VAL C C 174.607 0.300 1 499 55 55 VAL CA C 63.721 0.300 1 500 55 55 VAL CB C 34.568 0.300 1 501 55 55 VAL CG1 C 21.969 0.300 1 502 55 55 VAL CG2 C 21.437 0.300 1 503 55 55 VAL N N 121.919 0.300 1 504 56 56 VAL H H 8.254 0.020 1 505 56 56 VAL HA H 4.571 0.020 1 506 56 56 VAL HB H 2.235 0.020 1 507 56 56 VAL HG1 H 0.793 0.020 1 508 56 56 VAL HG2 H 0.793 0.020 1 509 56 56 VAL C C 170.477 0.300 1 510 56 56 VAL CA C 59.833 0.300 1 511 56 56 VAL CB C 35.420 0.300 1 512 56 56 VAL CG1 C 21.969 0.300 1 513 56 56 VAL CG2 C 20.440 0.300 1 514 56 56 VAL N N 121.380 0.300 1 515 57 57 CYS H H 7.885 0.020 1 516 57 57 CYS HA H 5.104 0.020 1 517 57 57 CYS HB2 H 3.174 0.020 1 518 57 57 CYS HB3 H 3.096 0.020 1 519 57 57 CYS HG H 2.218 0.020 1 520 57 57 CYS C C 176.591 0.300 1 521 57 57 CYS CA C 55.625 0.300 1 522 57 57 CYS CB C 30.878 0.300 1 523 57 57 CYS N N 121.201 0.300 1 524 58 58 LEU H H 8.555 0.020 1 525 58 58 LEU HA H 3.628 0.020 1 526 58 58 LEU HB2 H 1.567 0.020 1 527 58 58 LEU HB3 H 1.410 0.020 1 528 58 58 LEU HG H 1.398 0.020 1 529 58 58 LEU HD1 H 0.793 0.020 1 530 58 58 LEU HD2 H 0.793 0.020 1 531 58 58 LEU C C 179.335 0.300 1 532 58 58 LEU CA C 57.405 0.300 1 533 58 58 LEU CB C 41.308 0.300 1 534 58 58 LEU N N 125.028 0.300 1 535 59 59 GLN H H 9.081 0.020 1 536 59 59 GLN HA H 3.969 0.020 1 537 59 59 GLN HB2 H 2.277 0.020 1 538 59 59 GLN HB3 H 2.093 0.020 1 539 59 59 GLN HG2 H 2.228 0.020 1 540 59 59 GLN C C 178.629 0.300 1 541 59 59 GLN CA C 59.753 0.300 1 542 59 59 GLN CB C 27.888 0.300 1 543 59 59 GLN CG C 34.001 0.300 1 544 59 59 GLN N N 120.812 0.300 1 545 60 60 GLN H H 7.793 0.020 1 546 60 60 GLN HA H 4.161 0.020 1 547 60 60 GLN HB2 H 2.235 0.020 1 548 60 60 GLN HG2 H 2.501 0.020 1 549 60 60 GLN HG3 H 2.403 0.020 1 550 60 60 GLN C C 179.002 0.300 1 551 60 60 GLN CA C 58.887 0.300 1 552 60 60 GLN CB C 28.749 0.300 1 553 60 60 GLN CG C 34.732 0.300 1 554 60 60 GLN N N 120.513 0.300 1 555 61 61 VAL H H 7.359 0.020 1 556 61 61 VAL HA H 3.294 0.020 1 557 61 61 VAL HB H 2.348 0.020 1 558 61 61 VAL HG1 H 0.774 0.020 1 559 61 61 VAL C C 177.564 0.300 1 560 61 61 VAL CA C 67.104 0.300 1 561 61 61 VAL CB C 31.233 0.300 1 562 61 61 VAL CG1 C 23.165 0.300 1 563 61 61 VAL CG2 C 20.772 0.300 1 564 61 61 VAL N N 119.886 0.300 1 565 62 62 CYS H H 8.034 0.020 1 566 62 62 CYS HA H 3.804 0.020 1 567 62 62 CYS HB2 H 3.115 0.020 1 568 62 62 CYS HB3 H 2.732 0.020 1 569 62 62 CYS HG H 2.306 0.020 1 570 62 62 CYS C C 177.630 0.300 1 571 62 62 CYS CA C 64.667 0.300 1 572 62 62 CYS CB C 26.513 0.300 1 573 62 62 CYS N N 116.059 0.300 1 574 63 63 HIS H H 8.430 0.020 1 575 63 63 HIS HA H 4.423 0.020 1 576 63 63 HIS HB2 H 3.272 0.020 1 577 63 63 HIS HB3 H 3.281 0.020 1 578 63 63 HIS HE1 H 8.111 0.020 1 579 63 63 HIS C C 178.097 0.300 1 580 63 63 HIS CA C 59.340 0.300 1 581 63 63 HIS CB C 30.381 0.300 1 582 63 63 HIS N N 121.440 0.300 1 583 64 64 GLN H H 8.102 0.020 1 584 64 64 GLN HA H 4.027 0.020 1 585 64 64 GLN HB2 H 2.159 0.020 1 586 64 64 GLN HB3 H 2.121 0.020 1 587 64 64 GLN HG2 H 2.569 0.020 1 588 64 64 GLN HG3 H 2.442 0.020 1 589 64 64 GLN C C 178.536 0.300 1 590 64 64 GLN CA C 59.340 0.300 1 591 64 64 GLN CB C 28.110 0.300 1 592 64 64 GLN CG C 34.267 0.300 1 593 64 64 GLN N N 118.839 0.300 1 594 65 65 ILE H H 7.858 0.020 1 595 65 65 ILE HA H 3.685 0.020 1 596 65 65 ILE HB H 1.739 0.020 1 597 65 65 ILE HG12 H 1.291 0.020 1 598 65 65 ILE HG2 H 0.927 0.020 1 599 65 65 ILE HD1 H 0.647 0.020 1 600 65 65 ILE C C 178.656 0.300 1 601 65 65 ILE CA C 66.052 0.300 1 602 65 65 ILE CB C 38.365 0.300 1 603 65 65 ILE CG1 C 29.481 0.300 1 604 65 65 ILE CG2 C 19.376 0.300 1 605 65 65 ILE CD1 C 13.925 0.300 1 606 65 65 ILE N N 119.228 0.300 1 607 66 66 GLY H H 8.379 0.020 1 608 66 66 GLY HA2 H 4.581 0.020 1 609 66 66 GLY HA3 H 3.889 0.020 1 610 66 66 GLY C C 178.643 0.300 1 611 66 66 GLY CA C 47.102 0.300 1 612 66 66 GLY N N 109.453 0.300 1 613 67 67 ASP H H 8.091 0.020 1 614 67 67 ASP HA H 4.464 0.020 1 615 67 67 ASP HB2 H 2.673 0.020 1 616 67 67 ASP C C 177.497 0.300 1 617 67 67 ASP CA C 56.557 0.300 1 618 67 67 ASP CB C 41.097 0.300 1 619 67 67 ASP N N 123.114 0.300 1 620 68 68 MET H H 7.576 0.020 1 621 68 68 MET HA H 4.297 0.020 1 622 68 68 MET HB2 H 2.578 0.020 1 623 68 68 MET HG2 H 2.983 0.020 1 624 68 68 MET HG3 H 2.969 0.020 1 625 68 68 MET HE H 2.140 0.020 1 626 68 68 MET C C 175.739 0.300 1 627 68 68 MET CA C 56.490 0.300 1 628 68 68 MET CB C 34.355 0.300 1 629 68 68 MET CG C 32.539 0.300 1 630 68 68 MET N N 115.939 0.300 1 631 69 69 GLY H H 7.880 0.020 1 632 69 69 GLY HA2 H 3.947 0.020 1 633 69 69 GLY HA3 H 3.569 0.020 1 634 69 69 GLY C C 173.328 0.300 1 635 69 69 GLY CA C 44.785 0.300 1 636 69 69 GLY N N 104.775 0.300 1 637 70 70 PHE H H 6.905 0.020 1 638 70 70 PHE HA H 4.912 0.020 1 639 70 70 PHE HB2 H 3.260 0.020 1 640 70 70 PHE HB3 H 2.429 0.020 1 641 70 70 PHE HD2 H 7.047 0.020 1 642 70 70 PHE HE2 H 7.155 0.020 1 643 70 70 PHE C C 173.768 0.300 1 644 70 70 PHE CA C 56.158 0.300 1 645 70 70 PHE CB C 40.636 0.300 1 646 70 70 PHE N N 118.809 0.300 1 647 71 71 GLU H H 8.081 0.020 1 648 71 71 GLU HA H 4.581 0.020 1 649 71 71 GLU HB2 H 1.965 0.020 1 650 71 71 GLU HB3 H 1.950 0.020 1 651 71 71 GLU HG2 H 2.238 0.020 1 652 71 71 GLU HG3 H 2.078 0.020 1 653 71 71 GLU C C 174.993 0.300 1 654 71 71 GLU CA C 56.212 0.300 1 655 71 71 GLU CB C 31.375 0.300 1 656 71 71 GLU CG C 36.062 0.300 1 657 71 71 GLU N N 119.497 0.300 1 658 72 72 ALA H H 8.925 0.020 1 659 72 72 ALA HA H 4.581 0.020 1 660 72 72 ALA HB H 1.297 0.020 1 661 72 72 ALA C C 176.179 0.300 1 662 72 72 ALA CA C 49.992 0.300 1 663 72 72 ALA CB C 22.964 0.300 1 664 72 72 ALA N N 129.662 0.300 1 665 73 73 SER H H 8.794 0.020 1 666 73 73 SER HA H 4.716 0.020 1 667 73 73 SER HB2 H 3.841 0.020 1 668 73 73 SER C C 172.675 0.300 1 669 73 73 SER CA C 57.156 0.300 1 670 73 73 SER CB C 65.581 0.300 1 671 73 73 SER N N 114.042 0.300 1 672 74 74 ILE H H 8.813 0.020 1 673 74 74 ILE HA H 3.976 0.020 1 674 74 74 ILE HB H 1.823 0.020 1 675 74 74 ILE HG12 H 1.623 0.020 1 676 74 74 ILE HG13 H 0.941 0.020 1 677 74 74 ILE HD1 H 0.725 0.020 1 678 74 74 ILE C C 176.045 0.300 1 679 74 74 ILE CA C 62.576 0.300 1 680 74 74 ILE CB C 38.471 0.300 1 681 74 74 ILE CG1 C 28.351 0.300 1 682 74 74 ILE CG2 C 17.648 0.300 1 683 74 74 ILE CD1 C 13.792 0.300 1 684 74 74 ILE N N 122.487 0.300 1 685 75 75 ALA H H 8.400 0.020 1 686 75 75 ALA HA H 4.464 0.020 1 687 75 75 ALA HB H 1.289 0.020 1 688 75 75 ALA C C 176.045 0.300 1 689 75 75 ALA CA C 52.229 0.300 1 690 75 75 ALA CB C 19.842 0.300 1 691 75 75 ALA N N 131.516 0.300 1 692 76 76 GLU H H 8.003 0.020 1 693 76 76 GLU HA H 4.177 0.020 1 694 76 76 GLU HB2 H 2.088 0.020 1 695 76 76 GLU HB3 H 1.929 0.020 1 696 76 76 GLU HG2 H 2.238 0.020 1 697 76 76 GLU C C 180.974 0.300 1 698 76 76 GLU CA C 58.088 0.300 1 699 76 76 GLU CB C 31.410 0.300 1 700 76 76 GLU N N 126.194 0.300 1 stop_ save_