data_27904 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for human Fis1 residues 1-125 ; _BMRB_accession_number 27904 _BMRB_flat_file_name bmr27904.str _Entry_type original _Submission_date 2019-05-13 _Accession_date 2019-05-13 _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 Egner John M. . 2 Peterson Francis C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 118 "13C chemical shifts" 466 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-13 original BMRB . stop_ _Original_release_date 2019-05-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Development and Validation of 2D Difference Intensity Analysis for Chemical Library Screening by Protein- Detected NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29239081 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Egner John M. . 2 Jensen Davin R. . 3 Olp Michael D. . 4 Kennedy Nolan W. . 5 Volkman Brian F. . 6 Peterson Francis C. . 7 Smith Brian C. . 8 Hill R Blake . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 19 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 448 _Page_last 458 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hFis1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hFis1 $hFis1 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_hFis1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hFis1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MEAVLNELVSVEDLLKFEKK FQSEKAAGSVSKSTQFEYAW CLVRSKYNDDIRKGIVLLEE LLPKGSKEEQRDYVFYLAVG NYRLKEYEKALKYVRGLLQT EPQNNQAKELERLIDKAMKK DGLVG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ALA 4 VAL 5 LEU 6 ASN 7 GLU 8 LEU 9 VAL 10 SER 11 VAL 12 GLU 13 ASP 14 LEU 15 LEU 16 LYS 17 PHE 18 GLU 19 LYS 20 LYS 21 PHE 22 GLN 23 SER 24 GLU 25 LYS 26 ALA 27 ALA 28 GLY 29 SER 30 VAL 31 SER 32 LYS 33 SER 34 THR 35 GLN 36 PHE 37 GLU 38 TYR 39 ALA 40 TRP 41 CYS 42 LEU 43 VAL 44 ARG 45 SER 46 LYS 47 TYR 48 ASN 49 ASP 50 ASP 51 ILE 52 ARG 53 LYS 54 GLY 55 ILE 56 VAL 57 LEU 58 LEU 59 GLU 60 GLU 61 LEU 62 LEU 63 PRO 64 LYS 65 GLY 66 SER 67 LYS 68 GLU 69 GLU 70 GLN 71 ARG 72 ASP 73 TYR 74 VAL 75 PHE 76 TYR 77 LEU 78 ALA 79 VAL 80 GLY 81 ASN 82 TYR 83 ARG 84 LEU 85 LYS 86 GLU 87 TYR 88 GLU 89 LYS 90 ALA 91 LEU 92 LYS 93 TYR 94 VAL 95 ARG 96 GLY 97 LEU 98 LEU 99 GLN 100 THR 101 GLU 102 PRO 103 GLN 104 ASN 105 ASN 106 GLN 107 ALA 108 LYS 109 GLU 110 LEU 111 GLU 112 ARG 113 LEU 114 ILE 115 ASP 116 LYS 117 ALA 118 MET 119 LYS 120 LYS 121 ASP 122 GLY 123 LEU 124 VAL 125 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 _Gene_mnemonic $hFis1 Human 9606 Eukaryota Metazoa Homo sapiens 'Fis 1' 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 $hFis1 'recombinant technology' . Escherichia coli BL21[pREP4] pQE30 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 HEPES 20 mM 'natural abundance' 'sodium chloride' 175 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $hFis1 0.96 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_GARANT _Saveframe_category software _Name GARANT _Version . loop_ _Vendor _Address _Electronic_address 'Bartels, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.175 . M 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HNCA' '3D HNCACB' '3D HCACO' '3D C(CO)NH' '2D 1H-15N HSQC' 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 hFis1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLU C C 176.834 0.1 . 2 2 2 GLU CA C 58.196 0.1 . 3 2 2 GLU CB C 30.401 0.1 . 4 2 2 GLU CG C 36.836 0.1 . 5 3 3 ALA H H 8.620 0.02 . 6 3 3 ALA C C 178.556 0.1 . 7 3 3 ALA CA C 53.668 0.1 . 8 3 3 ALA CB C 19.265 0.1 . 9 3 3 ALA N N 123.125 0.1 . 10 4 4 VAL H H 7.973 0.02 . 11 4 4 VAL C C 176.769 0.1 . 12 4 4 VAL CA C 63.726 0.1 . 13 4 4 VAL CB C 32.921 0.1 . 14 4 4 VAL CG1 C 21.657 0.1 . 15 4 4 VAL N N 118.101 0.1 . 16 5 5 LEU H H 8.150 0.02 . 17 5 5 LEU C C 177.094 0.1 . 18 5 5 LEU CA C 56.022 0.1 . 19 5 5 LEU CB C 42.481 0.1 . 20 5 5 LEU CG C 26.076 0.1 . 21 5 5 LEU CD1 C 23.929 0.1 . 22 5 5 LEU N N 120.562 0.1 . 23 6 6 ASN H H 8.131 0.02 . 24 6 6 ASN C C 174.837 0.1 . 25 6 6 ASN CA C 53.802 0.1 . 26 6 6 ASN CB C 39.763 0.1 . 27 6 6 ASN N N 115.956 0.1 . 28 7 7 GLU H H 7.799 0.02 . 29 7 7 GLU C C 175.763 0.1 . 30 7 7 GLU CA C 56.404 0.1 . 31 7 7 GLU CB C 30.924 0.1 . 32 7 7 GLU CG C 36.502 0.1 . 33 7 7 GLU N N 120.670 0.1 . 34 8 8 LEU H H 8.364 0.02 . 35 8 8 LEU C C 177.581 0.1 . 36 8 8 LEU CA C 54.366 0.1 . 37 8 8 LEU CB C 42.684 0.1 . 38 8 8 LEU CG C 25.819 0.1 . 39 8 8 LEU CD1 C 23.044 0.1 . 40 8 8 LEU N N 124.448 0.1 . 41 9 9 VAL H H 7.950 0.02 . 42 9 9 VAL C C 174.398 0.1 . 43 9 9 VAL CA C 61.137 0.1 . 44 9 9 VAL CB C 32.951 0.1 . 45 9 9 VAL CG1 C 22.477 0.1 . 46 9 9 VAL CG2 C 20.166 0.1 . 47 9 9 VAL N N 122.140 0.1 . 48 10 10 SER H H 8.915 0.02 . 49 10 10 SER C C 175.811 0.1 . 50 10 10 SER CA C 57.587 0.1 . 51 10 10 SER CB C 64.785 0.1 . 52 10 10 SER N N 122.982 0.1 . 53 11 11 VAL H H 8.796 0.02 . 54 11 11 VAL C C 177.857 0.1 . 55 11 11 VAL CA C 66.350 0.1 . 56 11 11 VAL CB C 31.907 0.1 . 57 11 11 VAL CG1 C 21.839 0.1 . 58 11 11 VAL N N 123.753 0.1 . 59 12 12 GLU H H 8.656 0.02 . 60 12 12 GLU C C 179.449 0.1 . 61 12 12 GLU CA C 60.413 0.1 . 62 12 12 GLU CB C 29.269 0.1 . 63 12 12 GLU CG C 37.044 0.1 . 64 12 12 GLU N N 118.358 0.1 . 65 13 13 ASP H H 7.898 0.02 . 66 13 13 ASP C C 177.419 0.1 . 67 13 13 ASP CA C 57.882 0.1 . 68 13 13 ASP CB C 40.260 0.1 . 69 13 13 ASP N N 121.184 0.1 . 70 14 14 LEU H H 7.952 0.02 . 71 14 14 LEU C C 178.620 0.1 . 72 14 14 LEU CA C 59.519 0.1 . 73 14 14 LEU CB C 42.041 0.1 . 74 14 14 LEU CG C 27.711 0.1 . 75 14 14 LEU CD1 C 25.367 0.1 . 76 14 14 LEU N N 121.184 0.1 . 77 15 15 LEU H H 8.269 0.02 . 78 15 15 LEU C C 179.514 0.1 . 79 15 15 LEU CA C 58.234 0.1 . 80 15 15 LEU CB C 42.042 0.1 . 81 15 15 LEU CG C 27.129 0.1 . 82 15 15 LEU CD1 C 25.266 0.1 . 83 15 15 LEU CD2 C 23.824 0.1 . 84 15 15 LEU N N 117.073 0.1 . 85 16 16 LYS H H 7.798 0.02 . 86 16 16 LYS C C 180.082 0.1 . 87 16 16 LYS CA C 60.120 0.1 . 88 16 16 LYS CB C 32.965 0.1 . 89 16 16 LYS CG C 24.513 0.1 . 90 16 16 LYS CD C 29.733 0.1 . 91 16 16 LYS N N 120.156 0.1 . 92 17 17 PHE H H 8.327 0.02 . 93 17 17 PHE C C 177.581 0.1 . 94 17 17 PHE CA C 62.619 0.1 . 95 17 17 PHE CB C 38.484 0.1 . 96 17 17 PHE N N 118.615 0.1 . 97 18 18 GLU H H 9.024 0.02 . 98 18 18 GLU C C 178.296 0.1 . 99 18 18 GLU CA C 60.276 0.1 . 100 18 18 GLU CB C 30.800 0.1 . 101 18 18 GLU CG C 36.744 0.1 . 102 18 18 GLU N N 124.267 0.1 . 103 19 19 LYS H H 8.139 0.02 . 104 19 19 LYS C C 179.757 0.1 . 105 19 19 LYS CA C 59.467 0.1 . 106 19 19 LYS CB C 32.298 0.1 . 107 19 19 LYS CG C 25.506 0.1 . 108 19 19 LYS CD C 29.535 0.1 . 109 19 19 LYS CE C 40.665 0.1 . 110 19 19 LYS N N 118.615 0.1 . 111 20 20 LYS H H 7.601 0.02 . 112 20 20 LYS C C 178.231 0.1 . 113 20 20 LYS CA C 60.065 0.1 . 114 20 20 LYS CB C 33.753 0.1 . 115 20 20 LYS CG C 25.571 0.1 . 116 20 20 LYS CD C 30.390 0.1 . 117 20 20 LYS CE C 42.649 0.1 . 118 20 20 LYS N N 121.441 0.1 . 119 21 21 PHE H H 8.286 0.02 . 120 21 21 PHE C C 176.656 0.1 . 121 21 21 PHE CA C 62.124 0.1 . 122 21 21 PHE CB C 40.048 0.1 . 123 21 21 PHE N N 120.156 0.1 . 124 22 22 GLN H H 8.907 0.02 . 125 22 22 GLN C C 179.595 0.1 . 126 22 22 GLN CA C 59.198 0.1 . 127 22 22 GLN CB C 28.406 0.1 . 128 22 22 GLN CG C 34.168 0.1 . 129 22 22 GLN N N 116.785 0.1 . 130 23 23 SER H H 8.381 0.02 . 131 23 23 SER C C 177.386 0.1 . 132 23 23 SER CA C 61.616 0.1 . 133 23 23 SER CB C 63.366 0.1 . 134 23 23 SER N N 116.303 0.1 . 135 24 24 GLU H H 7.952 0.02 . 136 24 24 GLU C C 178.604 0.1 . 137 24 24 GLU CA C 60.319 0.1 . 138 24 24 GLU CB C 29.681 0.1 . 139 24 24 GLU CG C 37.392 0.1 . 140 24 24 GLU N N 123.262 0.1 . 141 25 25 LYS H H 8.405 0.02 . 142 25 25 LYS C C 180.001 0.1 . 143 25 25 LYS CA C 59.450 0.1 . 144 25 25 LYS CB C 32.320 0.1 . 145 25 25 LYS CG C 24.709 0.1 . 146 25 25 LYS CD C 29.426 0.1 . 147 25 25 LYS CE C 46.075 0.1 . 148 25 25 LYS N N 120.062 0.1 . 149 26 26 ALA H H 8.013 0.02 . 150 26 26 ALA C C 178.929 0.1 . 151 26 26 ALA CA C 54.976 0.1 . 152 26 26 ALA CB C 18.091 0.1 . 153 26 26 ALA N N 121.184 0.1 . 154 27 27 ALA H H 7.424 0.02 . 155 27 27 ALA C C 178.231 0.1 . 156 27 27 ALA CA C 52.495 0.1 . 157 27 27 ALA CB C 19.336 0.1 . 158 27 27 ALA N N 118.855 0.1 . 159 28 28 GLY H H 7.698 0.02 . 160 28 28 GLY C C 173.538 0.1 . 161 28 28 GLY CA C 45.934 0.1 . 162 28 28 GLY N N 106.297 0.1 . 163 29 29 SER H H 7.690 0.02 . 164 29 29 SER C C 172.596 0.1 . 165 29 29 SER CA C 57.992 0.1 . 166 29 29 SER CB C 64.379 0.1 . 167 29 29 SER N N 114.761 0.1 . 168 30 30 VAL H H 8.616 0.02 . 169 30 30 VAL C C 176.656 0.1 . 170 30 30 VAL CA C 62.242 0.1 . 171 30 30 VAL CB C 32.749 0.1 . 172 30 30 VAL CG1 C 22.073 0.1 . 173 30 30 VAL N N 125.853 0.1 . 174 31 31 SER H H 9.411 0.02 . 175 31 31 SER N N 127.092 0.1 . 176 32 32 LYS C C 179.189 0.1 . 177 32 32 LYS CA C 60.380 0.1 . 178 32 32 LYS CB C 32.351 0.1 . 179 32 32 LYS CG C 25.059 0.1 . 180 32 32 LYS CD C 30.031 0.1 . 181 33 33 SER H H 8.403 0.02 . 182 33 33 SER C C 176.363 0.1 . 183 33 33 SER CA C 62.124 0.1 . 184 33 33 SER N N 112.963 0.1 . 185 34 34 THR H H 7.796 0.02 . 186 34 34 THR C C 176.363 0.1 . 187 34 34 THR CA C 66.141 0.1 . 188 34 34 THR CB C 67.917 0.1 . 189 34 34 THR CG2 C 23.044 0.1 . 190 34 34 THR N N 120.822 0.1 . 191 35 35 GLN H H 8.617 0.02 . 192 35 35 GLN C C 177.094 0.1 . 193 35 35 GLN CA C 61.843 0.1 . 194 35 35 GLN CB C 27.274 0.1 . 195 35 35 GLN CG C 34.976 0.1 . 196 35 35 GLN N N 121.954 0.1 . 197 36 36 PHE H H 8.815 0.02 . 198 36 36 PHE C C 175.616 0.1 . 199 36 36 PHE CA C 62.138 0.1 . 200 36 36 PHE CB C 39.573 0.1 . 201 36 36 PHE N N 118.101 0.1 . 202 37 37 GLU H H 8.639 0.02 . 203 37 37 GLU C C 179.091 0.1 . 204 37 37 GLU CA C 60.133 0.1 . 205 37 37 GLU CB C 29.868 0.1 . 206 37 37 GLU CG C 37.351 0.1 . 207 37 37 GLU N N 118.615 0.1 . 208 38 38 TYR H H 8.110 0.02 . 209 38 38 TYR C C 176.818 0.1 . 210 38 38 TYR CA C 58.353 0.1 . 211 38 38 TYR CB C 38.325 0.1 . 212 38 38 TYR N N 116.559 0.1 . 213 39 39 ALA H H 8.360 0.02 . 214 39 39 ALA C C 178.068 0.1 . 215 39 39 ALA CA C 55.819 0.1 . 216 39 39 ALA CB C 18.708 0.1 . 217 39 39 ALA N N 121.679 0.1 . 218 40 40 TRP H H 8.944 0.02 . 219 40 40 TRP C C 178.052 0.1 . 220 40 40 TRP CA C 59.316 0.1 . 221 40 40 TRP CB C 28.187 0.1 . 222 40 40 TRP N N 117.844 0.1 . 223 41 41 CYS H H 7.302 0.02 . 224 41 41 CYS C C 176.250 0.1 . 225 41 41 CYS CA C 64.081 0.1 . 226 41 41 CYS N N 116.303 0.1 . 227 42 42 LEU H H 8.072 0.02 . 228 42 42 LEU C C 180.066 0.1 . 229 42 42 LEU CA C 58.658 0.1 . 230 42 42 LEU CB C 40.454 0.1 . 231 42 42 LEU CG C 24.685 0.1 . 232 42 42 LEU CD1 C 22.730 0.1 . 233 42 42 LEU N N 120.156 0.1 . 234 43 43 VAL H H 8.266 0.02 . 235 43 43 VAL C C 174.915 0.1 . 236 43 43 VAL CA C 64.639 0.1 . 237 43 43 VAL CB C 31.634 0.1 . 238 43 43 VAL CG1 C 21.657 0.1 . 239 43 43 VAL CG2 C 19.992 0.1 . 240 43 43 VAL N N 109.011 0.1 . 241 44 44 ARG H H 6.868 0.02 . 242 44 44 ARG C C 174.853 0.1 . 243 44 44 ARG CA C 55.620 0.1 . 244 44 44 ARG CB C 30.924 0.1 . 245 44 44 ARG CG C 27.484 0.1 . 246 44 44 ARG CD C 43.716 0.1 . 247 44 44 ARG N N 117.314 0.1 . 248 45 45 SER H H 7.152 0.02 . 249 45 45 SER C C 175.324 0.1 . 250 45 45 SER CA C 57.248 0.1 . 251 45 45 SER CB C 64.712 0.1 . 252 45 45 SER N N 113.220 0.1 . 253 46 46 LYS H H 8.029 0.02 . 254 46 46 LYS C C 176.558 0.1 . 255 46 46 LYS CA C 58.398 0.1 . 256 46 46 LYS CB C 33.187 0.1 . 257 46 46 LYS CG C 24.379 0.1 . 258 46 46 LYS CD C 29.833 0.1 . 259 46 46 LYS N N 121.954 0.1 . 260 47 47 TYR H H 8.310 0.02 . 261 47 47 TYR N N 118.615 0.1 . 262 48 48 ASN C C 177.273 0.1 . 263 48 48 ASN CA C 56.857 0.1 . 264 48 48 ASN CB C 38.012 0.1 . 265 49 49 ASP H H 9.024 0.02 . 266 49 49 ASP C C 179.108 0.1 . 267 49 49 ASP CA C 57.583 0.041 . 268 49 49 ASP CB C 40.318 0.136 . 269 49 49 ASP N N 117.587 0.1 . 270 50 50 ASP H H 7.075 0.02 . 271 50 50 ASP C C 176.721 0.1 . 272 50 50 ASP CA C 57.213 0.1 . 273 50 50 ASP CB C 40.597 0.1 . 274 50 50 ASP N N 120.156 0.1 . 275 51 51 ILE H H 7.601 0.02 . 276 51 51 ILE C C 178.832 0.1 . 277 51 51 ILE CA C 65.953 0.1 . 278 51 51 ILE CB C 38.832 0.1 . 279 51 51 ILE CG2 C 18.822 0.1 . 280 51 51 ILE CD1 C 14.534 0.1 . 281 51 51 ILE N N 121.441 0.1 . 282 52 52 ARG H H 8.031 0.02 . 283 52 52 ARG C C 178.458 0.1 . 284 52 52 ARG CA C 60.061 0.1 . 285 52 52 ARG CB C 30.316 0.1 . 286 52 52 ARG CD C 43.338 0.1 . 287 52 52 ARG N N 115.971 0.1 . 288 53 53 LYS H H 7.428 0.02 . 289 53 53 LYS C C 178.637 0.1 . 290 53 53 LYS CA C 59.833 0.1 . 291 53 53 LYS CB C 32.722 0.1 . 292 53 53 LYS CG C 25.204 0.1 . 293 53 53 LYS CD C 30.091 0.1 . 294 53 53 LYS N N 120.108 0.1 . 295 54 54 GLY H H 8.510 0.02 . 296 54 54 GLY C C 174.788 0.1 . 297 54 54 GLY CA C 48.722 0.1 . 298 54 54 GLY N N 107.825 0.1 . 299 55 55 ILE H H 8.231 0.02 . 300 55 55 ILE C C 177.500 0.1 . 301 55 55 ILE CA C 65.799 0.1 . 302 55 55 ILE CB C 38.177 0.1 . 303 55 55 ILE CG1 C 30.071 0.1 . 304 55 55 ILE CG2 C 17.327 0.1 . 305 55 55 ILE CD1 C 14.997 0.1 . 306 55 55 ILE N N 121.115 0.1 . 307 56 56 VAL H H 7.596 0.02 . 308 56 56 VAL C C 179.449 0.1 . 309 56 56 VAL CA C 66.915 0.1 . 310 56 56 VAL CB C 31.836 0.1 . 311 56 56 VAL CG1 C 21.496 0.1 . 312 56 56 VAL N N 119.947 0.1 . 313 57 57 LEU H H 7.803 0.02 . 314 57 57 LEU C C 180.699 0.1 . 315 57 57 LEU CA C 57.985 0.1 . 316 57 57 LEU CB C 42.988 0.1 . 317 57 57 LEU CG C 26.964 0.1 . 318 57 57 LEU CD1 C 22.633 0.1 . 319 57 57 LEU N N 118.033 0.1 . 320 58 58 LEU H H 8.242 0.02 . 321 58 58 LEU C C 179.010 0.1 . 322 58 58 LEU CA C 58.301 0.1 . 323 58 58 LEU CB C 42.361 0.1 . 324 58 58 LEU CG C 26.409 0.1 . 325 58 58 LEU CD1 C 24.132 0.1 . 326 58 58 LEU N N 120.413 0.1 . 327 59 59 GLU H H 8.832 0.02 . 328 59 59 GLU C C 180.033 0.1 . 329 59 59 GLU CA C 60.413 0.1 . 330 59 59 GLU CG C 38.697 0.1 . 331 59 59 GLU N N 119.642 0.1 . 332 60 60 GLU H H 7.756 0.02 . 333 60 60 GLU C C 178.377 0.1 . 334 60 60 GLU CA C 58.892 0.1 . 335 60 60 GLU CB C 30.620 0.1 . 336 60 60 GLU CG C 36.952 0.1 . 337 60 60 GLU N N 117.844 0.1 . 338 61 61 LEU H H 7.127 0.02 . 339 61 61 LEU C C 178.669 0.1 . 340 61 61 LEU CA C 56.174 0.1 . 341 61 61 LEU CB C 42.481 0.1 . 342 61 61 LEU CG C 25.411 0.1 . 343 61 61 LEU CD1 C 23.298 0.1 . 344 61 61 LEU N N 116.273 0.1 . 345 62 62 LEU H H 7.479 0.02 . 346 62 62 LEU N N 118.053 0.1 . 347 63 63 PRO C C 177.776 0.1 . 348 63 63 PRO CA C 65.095 0.1 . 349 63 63 PRO CB C 31.735 0.1 . 350 63 63 PRO CG C 28.039 0.1 . 351 64 64 LYS H H 7.908 0.02 . 352 64 64 LYS C C 177.597 0.1 . 353 64 64 LYS CA C 56.066 0.1 . 354 64 64 LYS CB C 33.763 0.1 . 355 64 64 LYS CG C 25.669 0.1 . 356 64 64 LYS CD C 29.693 0.1 . 357 64 64 LYS N N 115.188 0.1 . 358 65 65 GLY H H 7.905 0.02 . 359 65 65 GLY C C 174.496 0.1 . 360 65 65 GLY CA C 46.344 0.1 . 361 65 65 GLY N N 106.283 0.1 . 362 66 66 SER H H 9.694 0.02 . 363 66 66 SER N N 120.413 0.1 . 364 67 67 LYS C C 179.140 0.1 . 365 67 67 LYS CA C 60.482 0.1 . 366 67 67 LYS CB C 32.039 0.1 . 367 67 67 LYS CG C 25.039 0.1 . 368 67 67 LYS CD C 29.425 0.1 . 369 67 67 LYS CE C 42.206 0.1 . 370 68 68 GLU H H 8.519 0.02 . 371 68 68 GLU C C 178.897 0.1 . 372 68 68 GLU CA C 60.501 0.1 . 373 68 68 GLU CB C 29.606 0.1 . 374 68 68 GLU CG C 37.319 0.1 . 375 68 68 GLU N N 117.844 0.1 . 376 69 69 GLU H H 7.406 0.02 . 377 69 69 GLU C C 177.809 0.1 . 378 69 69 GLU CA C 58.507 0.1 . 379 69 69 GLU CB C 29.801 0.1 . 380 69 69 GLU CG C 37.319 0.1 . 381 69 69 GLU N N 120.670 0.1 . 382 70 70 GLN H H 8.567 0.02 . 383 70 70 GLN C C 177.581 0.1 . 384 70 70 GLN CA C 59.874 0.1 . 385 70 70 GLN CB C 28.924 0.1 . 386 70 70 GLN CG C 34.938 0.1 . 387 70 70 GLN N N 114.247 0.1 . 388 71 71 ARG H H 7.123 0.02 . 389 71 71 ARG C C 178.020 0.1 . 390 71 71 ARG CA C 59.925 0.1 . 391 71 71 ARG CB C 29.707 0.1 . 392 71 71 ARG CG C 27.295 0.1 . 393 71 71 ARG CD C 43.835 0.1 . 394 71 71 ARG N N 116.800 0.1 . 395 72 72 ASP H H 6.844 0.02 . 396 72 72 ASP C C 178.442 0.1 . 397 72 72 ASP CA C 57.511 0.1 . 398 72 72 ASP CB C 40.420 0.1 . 399 72 72 ASP N N 118.823 0.1 . 400 73 73 TYR H H 8.228 0.02 . 401 73 73 TYR C C 178.539 0.1 . 402 73 73 TYR CA C 58.567 0.1 . 403 73 73 TYR CB C 36.804 0.1 . 404 73 73 TYR N N 118.872 0.1 . 405 74 74 VAL H H 8.793 0.02 . 406 74 74 VAL C C 177.711 0.1 . 407 74 74 VAL CA C 66.574 0.1 . 408 74 74 VAL CB C 31.735 0.1 . 409 74 74 VAL CG1 C 23.661 0.1 . 410 74 74 VAL N N 115.490 0.1 . 411 75 75 PHE H H 7.955 0.02 . 412 75 75 PHE C C 177.013 0.1 . 413 75 75 PHE CA C 63.163 0.1 . 414 75 75 PHE CB C 39.297 0.1 . 415 75 75 PHE N N 120.334 0.1 . 416 76 76 TYR H H 8.236 0.02 . 417 76 76 TYR C C 178.442 0.1 . 418 76 76 TYR CA C 63.777 0.1 . 419 76 76 TYR CB C 38.020 0.1 . 420 76 76 TYR N N 114.700 0.1 . 421 77 77 LEU H H 8.644 0.02 . 422 77 77 LEU C C 180.537 0.1 . 423 77 77 LEU CA C 58.670 0.1 . 424 77 77 LEU CB C 41.062 0.1 . 425 77 77 LEU CG C 27.422 0.1 . 426 77 77 LEU CD1 C 25.041 0.1 . 427 77 77 LEU N N 124.780 0.1 . 428 78 78 ALA H H 8.311 0.02 . 429 78 78 ALA C C 179.026 0.1 . 430 78 78 ALA CA C 56.676 0.1 . 431 78 78 ALA CB C 18.758 0.1 . 432 78 78 ALA N N 125.459 0.1 . 433 79 79 VAL H H 8.285 0.02 . 434 79 79 VAL C C 178.344 0.1 . 435 79 79 VAL CA C 67.731 0.1 . 436 79 79 VAL CB C 32.445 0.1 . 437 79 79 VAL CG1 C 23.889 0.1 . 438 79 79 VAL CG2 C 21.330 0.1 . 439 79 79 VAL N N 118.615 0.1 . 440 80 80 GLY H H 9.046 0.02 . 441 80 80 GLY C C 174.496 0.1 . 442 80 80 GLY CA C 48.480 0.1 . 443 80 80 GLY N N 105.219 0.1 . 444 81 81 ASN H H 8.070 0.02 . 445 81 81 ASN C C 177.127 0.1 . 446 81 81 ASN CA C 58.607 0.1 . 447 81 81 ASN CB C 38.881 0.1 . 448 81 81 ASN N N 117.539 0.1 . 449 82 82 TYR H H 8.814 0.1 . 450 82 82 TYR C C 178.767 0.1 . 451 82 82 TYR CA C 61.851 0.1 . 452 82 82 TYR CB C 38.020 0.1 . 453 82 82 TYR N N 122.606 0.1 . 454 83 83 ARG H H 8.598 0.02 . 455 83 83 ARG C C 177.711 0.1 . 456 83 83 ARG CA C 60.229 0.1 . 457 83 83 ARG CB C 29.745 0.1 . 458 83 83 ARG CD C 42.854 0.1 . 459 83 83 ARG N N 120.813 0.1 . 460 84 84 LEU H H 7.420 0.02 . 461 84 84 LEU C C 175.779 0.1 . 462 84 84 LEU CA C 54.955 0.1 . 463 84 84 LEU CB C 43.394 0.1 . 464 84 84 LEU CG C 26.820 0.1 . 465 84 84 LEU CD1 C 23.241 0.1 . 466 84 84 LEU N N 117.764 0.1 . 467 85 85 LYS H H 7.673 0.02 . 468 85 85 LYS C C 175.957 0.1 . 469 85 85 LYS CA C 57.674 0.1 . 470 85 85 LYS CB C 28.896 0.1 . 471 85 85 LYS CG C 25.198 0.1 . 472 85 85 LYS CD C 29.646 0.1 . 473 85 85 LYS N N 112.867 0.1 . 474 86 86 GLU H H 8.124 0.02 . 475 86 86 GLU C C 177.922 0.1 . 476 86 86 GLU CA C 54.140 0.1 . 477 86 86 GLU CB C 27.578 0.1 . 478 86 86 GLU CG C 34.562 0.1 . 479 86 86 GLU N N 121.697 0.1 . 480 87 87 TYR H H 7.038 0.02 . 481 87 87 TYR C C 177.386 0.1 . 482 87 87 TYR CA C 61.417 0.1 . 483 87 87 TYR CB C 38.196 0.1 . 484 87 87 TYR N N 118.615 0.1 . 485 88 88 GLU H H 8.888 0.02 . 486 88 88 GLU C C 179.822 0.1 . 487 88 88 GLU CA C 60.782 0.1 . 488 88 88 GLU CB C 29.359 0.1 . 489 88 88 GLU CG C 36.924 0.1 . 490 88 88 GLU N N 118.358 0.1 . 491 89 89 LYS H H 7.914 0.02 . 492 89 89 LYS C C 178.750 0.1 . 493 89 89 LYS CA C 59.761 0.1 . 494 89 89 LYS CB C 32.999 0.1 . 495 89 89 LYS CG C 25.867 0.1 . 496 89 89 LYS CD C 29.776 0.1 . 497 89 89 LYS N N 119.598 0.1 . 498 90 90 ALA H H 8.321 0.02 . 499 90 90 ALA C C 179.026 0.1 . 500 90 90 ALA CA C 56.240 0.1 . 501 90 90 ALA CB C 19.084 0.1 . 502 90 90 ALA N N 119.894 0.1 . 503 91 91 LEU H H 8.911 0.02 . 504 91 91 LEU C C 178.393 0.1 . 505 91 91 LEU CA C 57.452 0.1 . 506 91 91 LEU CB C 42.541 0.1 . 507 91 91 LEU CG C 27.183 0.1 . 508 91 91 LEU CD1 C 24.553 0.1 . 509 91 91 LEU N N 117.844 0.1 . 510 92 92 LYS H H 7.778 0.02 . 511 92 92 LYS C C 180.715 0.1 . 512 92 92 LYS CA C 60.148 0.1 . 513 92 92 LYS CB C 32.171 0.1 . 514 92 92 LYS CG C 25.185 0.1 . 515 92 92 LYS CD C 29.576 0.1 . 516 92 92 LYS N N 119.128 0.1 . 517 93 93 TYR H H 7.777 0.02 . 518 93 93 TYR C C 178.913 0.1 . 519 93 93 TYR CA C 62.399 0.1 . 520 93 93 TYR CB C 38.730 0.1 . 521 93 93 TYR N N 117.330 0.1 . 522 94 94 VAL H H 8.588 0.02 . 523 94 94 VAL C C 177.013 0.1 . 524 94 94 VAL CA C 66.362 0.1 . 525 94 94 VAL CB C 31.735 0.1 . 526 94 94 VAL CG1 C 25.542 0.1 . 527 94 94 VAL CG2 C 22.351 0.1 . 528 94 94 VAL N N 119.128 0.1 . 529 95 95 ARG H H 8.987 0.02 . 530 95 95 ARG C C 179.773 0.1 . 531 95 95 ARG CA C 60.311 0.1 . 532 95 95 ARG CB C 29.365 0.1 . 533 95 95 ARG CD C 43.872 0.1 . 534 95 95 ARG N N 121.114 0.1 . 535 96 96 GLY H H 7.797 0.02 . 536 96 96 GLY C C 176.850 0.1 . 537 96 96 GLY CA C 47.404 0.1 . 538 96 96 GLY N N 107.568 0.1 . 539 97 97 LEU H H 7.619 0.02 . 540 97 97 LEU C C 179.043 0.1 . 541 97 97 LEU CA C 57.465 0.1 . 542 97 97 LEU CB C 42.349 0.1 . 543 97 97 LEU CD1 C 24.709 0.1 . 544 97 97 LEU N N 123.626 0.1 . 545 98 98 LEU H H 8.226 0.02 . 546 98 98 LEU C C 178.344 0.1 . 547 98 98 LEU CA C 56.855 0.1 . 548 98 98 LEU CB C 42.583 0.1 . 549 98 98 LEU CD1 C 26.546 0.1 . 550 98 98 LEU CD2 C 24.410 0.1 . 551 98 98 LEU N N 119.128 0.1 . 552 99 99 GLN H H 7.697 0.02 . 553 99 99 GLN C C 177.906 0.1 . 554 99 99 GLN CA C 58.914 0.1 . 555 99 99 GLN CB C 28.917 0.1 . 556 99 99 GLN CG C 34.282 0.1 . 557 99 99 GLN N N 117.202 0.1 . 558 100 100 THR H H 7.363 0.02 . 559 100 100 THR C C 174.853 0.1 . 560 100 100 THR CA C 63.473 0.1 . 561 100 100 THR CB C 70.286 0.1 . 562 100 100 THR CG2 C 22.351 0.1 . 563 100 100 THR N N 109.578 0.1 . 564 101 101 GLU H H 8.304 0.1 . 565 101 101 GLU N N 122.211 0.1 . 566 102 102 PRO C C 177.792 0.1 . 567 102 102 PRO CA C 64.736 0.1 . 568 102 102 PRO CB C 32.307 0.1 . 569 102 102 PRO CG C 27.044 0.1 . 570 102 102 PRO CD C 50.231 0.1 . 571 103 103 GLN H H 8.520 0.02 . 572 103 103 GLN C C 175.584 0.1 . 573 103 103 GLN CA C 54.770 0.1 . 574 103 103 GLN N N 114.247 0.1 . 575 104 104 ASN H H 7.568 0.02 . 576 104 104 ASN CA C 54.012 0.1 . 577 104 104 ASN CB C 38.634 0.1 . 578 104 104 ASN N N 119.642 0.1 . 579 105 105 ASN H H 8.403 0.355 . 580 105 105 ASN C C 177.565 0.1 . 581 105 105 ASN CA C 57.538 0.287 . 582 105 105 ASN CB C 39.380 0.060 . 583 105 105 ASN N N 125.286 2.918 . 584 106 106 GLN H H 8.345 0.02 . 585 106 106 GLN C C 178.442 0.1 . 586 106 106 GLN CA C 59.716 0.1 . 587 106 106 GLN CB C 28.491 0.1 . 588 106 106 GLN CG C 34.976 0.1 . 589 106 106 GLN N N 120.670 0.1 . 590 107 107 ALA H H 8.247 0.02 . 591 107 107 ALA C C 178.523 0.1 . 592 107 107 ALA CB C 18.053 0.1 . 593 107 107 ALA N N 121.954 0.1 . 594 108 108 LYS H H 8.094 0.02 . 595 108 108 LYS C C 179.514 0.1 . 596 108 108 LYS CA C 59.614 0.1 . 597 108 108 LYS CB C 32.242 0.1 . 598 108 108 LYS CG C 25.398 0.1 . 599 108 108 LYS CD C 29.353 0.1 . 600 108 108 LYS N N 118.358 0.1 . 601 109 109 GLU H H 8.125 0.02 . 602 109 109 GLU C C 178.864 0.1 . 603 109 109 GLU CA C 59.230 0.1 . 604 109 109 GLU CG C 36.133 0.1 . 605 109 109 GLU N N 119.899 0.1 . 606 110 110 LEU H H 8.067 0.02 . 607 110 110 LEU C C 177.938 0.1 . 608 110 110 LEU CA C 57.897 0.1 . 609 110 110 LEU CB C 41.670 0.1 . 610 110 110 LEU CG C 27.345 0.1 . 611 110 110 LEU CD1 C 23.044 0.1 . 612 110 110 LEU N N 120.670 0.1 . 613 111 111 GLU H H 8.613 0.02 . 614 111 111 GLU C C 177.484 0.1 . 615 111 111 GLU CA C 60.831 0.1 . 616 111 111 GLU CB C 29.403 0.1 . 617 111 111 GLU CG C 36.086 0.1 . 618 111 111 GLU N N 120.156 0.1 . 619 112 112 ARG H H 7.739 0.02 . 620 112 112 ARG C C 179.595 0.1 . 621 112 112 ARG CA C 59.519 0.1 . 622 112 112 ARG CB C 30.782 0.1 . 623 112 112 ARG CG C 27.718 0.1 . 624 112 112 ARG CD C 43.894 0.1 . 625 112 112 ARG N N 117.202 0.1 . 626 113 113 LEU H H 7.992 0.02 . 627 113 113 LEU C C 180.277 0.1 . 628 113 113 LEU CA C 58.195 0.1 . 629 113 113 LEU CB C 41.811 0.1 . 630 113 113 LEU CG C 25.819 0.1 . 631 113 113 LEU CD1 C 23.460 0.1 . 632 113 113 LEU N N 120.562 0.1 . 633 114 114 ILE H H 8.539 0.02 . 634 114 114 ILE C C 176.964 0.1 . 635 114 114 ILE CA C 66.407 0.1 . 636 114 114 ILE CB C 38.629 0.1 . 637 114 114 ILE CG2 C 20.602 0.1 . 638 114 114 ILE CD1 C 16.264 0.1 . 639 114 114 ILE N N 121.697 0.1 . 640 115 115 ASP H H 8.456 0.02 . 641 115 115 ASP C C 178.328 0.1 . 642 115 115 ASP CA C 58.190 0.1 . 643 115 115 ASP CB C 42.177 0.1 . 644 115 115 ASP N N 119.310 0.1 . 645 116 116 LYS H H 7.993 0.02 . 646 116 116 LYS C C 179.140 0.1 . 647 116 116 LYS CA C 59.536 0.1 . 648 116 116 LYS CB C 32.951 0.1 . 649 116 116 LYS CG C 25.298 0.1 . 650 116 116 LYS CD C 29.750 0.1 . 651 116 116 LYS N N 116.706 0.1 . 652 117 117 ALA H H 7.837 0.02 . 653 117 117 ALA C C 179.692 0.1 . 654 117 117 ALA CA C 55.064 0.1 . 655 117 117 ALA CB C 18.091 0.1 . 656 117 117 ALA N N 122.205 0.1 . 657 118 118 MET H H 8.120 0.02 . 658 118 118 MET C C 177.809 0.1 . 659 118 118 MET CA C 58.864 0.1 . 660 118 118 MET CB C 33.892 0.1 . 661 118 118 MET CG C 32.950 0.1 . 662 118 118 MET N N 116.559 0.1 . 663 119 119 LYS H H 7.801 0.02 . 664 119 119 LYS C C 178.328 0.1 . 665 119 119 LYS CA C 58.080 0.1 . 666 119 119 LYS CB C 32.950 0.1 . 667 119 119 LYS CG C 25.937 0.1 . 668 119 119 LYS CD C 29.444 0.1 . 669 119 119 LYS N N 119.385 0.1 . 670 120 120 LYS H H 7.972 0.02 . 671 120 120 LYS C C 177.338 0.1 . 672 120 120 LYS CA C 58.230 0.1 . 673 120 120 LYS CB C 32.445 0.1 . 674 120 120 LYS CG C 24.938 0.1 . 675 120 120 LYS CD C 29.420 0.1 . 676 120 120 LYS CE C 42.707 0.1 . 677 120 120 LYS N N 121.441 0.1 . 678 121 121 ASP H H 8.133 0.02 . 679 121 121 ASP C C 176.850 0.1 . 680 121 121 ASP CA C 55.243 0.1 . 681 121 121 ASP CB C 41.467 0.1 . 682 121 121 ASP N N 119.317 0.1 . 683 122 122 GLY H H 8.128 0.02 . 684 122 122 GLY C C 174.447 0.1 . 685 122 122 GLY CA C 46.122 0.1 . 686 122 122 GLY N N 108.272 0.1 . 687 123 123 LEU H H 8.119 0.02 . 688 123 123 LEU C C 177.208 0.1 . 689 123 123 LEU CA C 55.661 0.1 . 690 123 123 LEU CB C 42.684 0.1 . 691 123 123 LEU CG C 27.179 0.1 . 692 123 123 LEU CD1 C 23.768 0.1 . 693 123 123 LEU CD2 C 25.717 0.1 . 694 123 123 LEU N N 121.184 0.1 . 695 124 124 VAL H H 8.012 0.02 . 696 124 124 VAL C C 175.454 0.1 . 697 124 124 VAL CA C 62.080 0.1 . 698 124 124 VAL CB C 33.458 0.1 . 699 124 124 VAL CG1 C 21.137 0.1 . 700 124 124 VAL N N 119.401 0.1 . 701 125 125 GLY H H 8.064 0.02 . 702 125 125 GLY N N 118.466 0.1 . stop_ save_