data_26649 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shift assignments of initiation factor 1 from Pseudomonas aeruginosa ; _BMRB_accession_number 26649 _BMRB_flat_file_name bmr26649.str _Entry_type original _Submission_date 2015-09-04 _Accession_date 2015-09-04 _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 Zhang Yonghong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 372 "13C chemical shifts" 269 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-04 update BMRB 'update entry citation' 2016-08-22 original author 'original release' stop_ _Original_release_date 2016-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignments and secondary structure analysis of translation initiation factor 1 from Pseudomonas aeruginosa ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26983940 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernal Alejandra . . 2 Hu Yanmei . . 3 Palmer Stephanie O. . 4 Silva Aaron . . 5 Bullard James . . 6 Zhang Yonghong . . stop_ _Journal_abbreviation 'Biomol NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 249 _Page_last 252 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'IF1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IF1 $Initiation_Factor_IF-1 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_Initiation_Factor_IF-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Initiation_Factor_IF-1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MSKEDSFEMEGTVVDTLPNT MFRVELENGHVVTAHISGKM RKNYIRILTGDKVRVELTPY DLSKGRITYRARLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LYS 4 GLU 5 ASP 6 SER 7 PHE 8 GLU 9 MET 10 GLU 11 GLY 12 THR 13 VAL 14 VAL 15 ASP 16 THR 17 LEU 18 PRO 19 ASN 20 THR 21 MET 22 PHE 23 ARG 24 VAL 25 GLU 26 LEU 27 GLU 28 ASN 29 GLY 30 HIS 31 VAL 32 VAL 33 THR 34 ALA 35 HIS 36 ILE 37 SER 38 GLY 39 LYS 40 MET 41 ARG 42 LYS 43 ASN 44 TYR 45 ILE 46 ARG 47 ILE 48 LEU 49 THR 50 GLY 51 ASP 52 LYS 53 VAL 54 ARG 55 VAL 56 GLU 57 LEU 58 THR 59 PRO 60 TYR 61 ASP 62 LEU 63 SER 64 LYS 65 GLY 66 ARG 67 ILE 68 THR 69 TYR 70 ARG 71 ALA 72 ARG 73 LEU 74 GLU 75 HIS 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS 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 $Initiation_Factor_IF-1 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 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 $Initiation_Factor_IF-1 'recombinant technology' . Escherichia coli . pET 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 $Initiation_Factor_IF-1 1 mM '[U-100% 13C; U-100% 15N]' KPO4 25 mM 'natural abundance' KCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.125 . M pH 5.1 . 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' 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 IF1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER H H 8.756 0.04 1 2 2 2 SER HA H 4.543 0.04 1 3 2 2 SER HB2 H 3.923 0.04 2 4 2 2 SER HB3 H 3.923 0.04 2 5 2 2 SER C C 174.500 0.1 1 6 2 2 SER CA C 58.158 0.1 1 7 2 2 SER CB C 64.115 0.1 1 8 2 2 SER N N 116.344 0.1 1 9 3 3 LYS H H 8.582 0.04 1 10 3 3 LYS HA H 4.325 0.04 1 11 3 3 LYS HB2 H 1.872 0.04 2 12 3 3 LYS HB3 H 1.872 0.04 2 13 3 3 LYS C C 176.570 0.1 1 14 3 3 LYS CA C 56.790 0.1 1 15 3 3 LYS CB C 32.951 0.1 1 16 3 3 LYS N N 123.531 0.1 1 17 4 4 GLU H H 8.488 0.04 1 18 4 4 GLU HA H 4.342 0.04 1 19 4 4 GLU HB2 H 2.074 0.04 2 20 4 4 GLU HB3 H 1.980 0.04 2 21 4 4 GLU C C 176.071 0.1 1 22 4 4 GLU CA C 56.516 0.1 1 23 4 4 GLU CB C 29.878 0.1 1 24 4 4 GLU N N 121.085 0.1 1 25 5 5 ASP H H 8.235 0.04 1 26 5 5 ASP HA H 4.654 0.04 1 27 5 5 ASP HB2 H 2.716 0.04 2 28 5 5 ASP HB3 H 2.716 0.04 2 29 5 5 ASP C C 175.760 0.1 1 30 5 5 ASP CA C 54.234 0.1 1 31 5 5 ASP CB C 41.063 0.1 1 32 5 5 ASP N N 120.965 0.1 1 33 6 6 SER H H 8.018 0.04 1 34 6 6 SER HA H 4.783 0.04 1 35 6 6 SER HB2 H 3.797 0.04 2 36 6 6 SER HB3 H 3.797 0.04 2 37 6 6 SER C C 173.417 0.1 1 38 6 6 SER CA C 58.260 0.1 1 39 6 6 SER CB C 64.573 0.1 1 40 6 6 SER N N 114.678 0.1 1 41 7 7 PHE H H 8.612 0.04 1 42 7 7 PHE HA H 4.861 0.04 1 43 7 7 PHE HB2 H 3.262 0.04 2 44 7 7 PHE HB3 H 3.060 0.04 2 45 7 7 PHE HD1 H 7.173 0.04 3 46 7 7 PHE HD2 H 7.173 0.04 3 47 7 7 PHE C C 173.245 0.1 1 48 7 7 PHE CA C 56.616 0.1 1 49 7 7 PHE CB C 40.188 0.1 1 50 7 7 PHE N N 119.686 0.1 1 51 8 8 GLU H H 8.362 0.04 1 52 8 8 GLU HA H 5.395 0.04 1 53 8 8 GLU HB2 H 1.890 0.04 2 54 8 8 GLU HB3 H 1.890 0.04 2 55 8 8 GLU HG2 H 2.026 0.04 2 56 8 8 GLU HG3 H 2.257 0.04 2 57 8 8 GLU C C 176.059 0.1 1 58 8 8 GLU CA C 54.535 0.1 1 59 8 8 GLU CB C 32.867 0.1 1 60 8 8 GLU CG C 35.599 0.1 1 61 8 8 GLU N N 119.627 0.1 1 62 9 9 MET H H 8.895 0.04 1 63 9 9 MET HA H 4.796 0.04 1 64 9 9 MET HB2 H 2.197 0.04 2 65 9 9 MET HB3 H 1.924 0.04 2 66 9 9 MET HG2 H 2.439 0.04 2 67 9 9 MET HG3 H 2.439 0.04 2 68 9 9 MET HE H 2.154 0.04 1 69 9 9 MET C C 174.247 0.1 1 70 9 9 MET CA C 54.705 0.1 1 71 9 9 MET CB C 38.233 0.1 1 72 9 9 MET CE C 17.797 0.1 1 73 9 9 MET N N 121.547 0.1 1 74 10 10 GLU H H 8.820 0.04 1 75 10 10 GLU HA H 4.988 0.04 1 76 10 10 GLU HB2 H 2.103 0.04 2 77 10 10 GLU HB3 H 1.976 0.04 2 78 10 10 GLU HG2 H 2.335 0.04 2 79 10 10 GLU HG3 H 2.423 0.04 2 80 10 10 GLU C C 176.016 0.1 1 81 10 10 GLU CA C 55.549 0.1 1 82 10 10 GLU CB C 31.250 0.1 1 83 10 10 GLU CG C 39.621 0.1 1 84 10 10 GLU N N 122.112 0.1 1 85 11 11 GLY H H 8.771 0.04 1 86 11 11 GLY HA2 H 4.739 0.04 2 87 11 11 GLY HA3 H 3.543 0.04 2 88 11 11 GLY C C 171.420 0.1 1 89 11 11 GLY CA C 46.193 0.1 1 90 11 11 GLY N N 106.766 0.1 1 91 12 12 THR H H 8.434 0.04 1 92 12 12 THR HA H 5.118 0.04 1 93 12 12 THR HB H 3.824 0.04 1 94 12 12 THR HG2 H 1.057 0.04 1 95 12 12 THR C C 174.240 0.1 1 96 12 12 THR CA C 60.995 0.1 1 97 12 12 THR CB C 71.280 0.1 1 98 12 12 THR CG2 C 20.986 0.1 1 99 12 12 THR N N 116.018 0.1 1 100 13 13 VAL H H 9.177 0.04 1 101 13 13 VAL HA H 4.019 0.04 1 102 13 13 VAL HB H 2.302 0.04 1 103 13 13 VAL HG1 H 0.976 0.04 2 104 13 13 VAL HG2 H 0.726 0.04 2 105 13 13 VAL C C 176.464 0.1 1 106 13 13 VAL CA C 64.639 0.1 1 107 13 13 VAL CB C 31.459 0.1 1 108 13 13 VAL CG1 C 22.607 0.1 1 109 13 13 VAL CG2 C 22.275 0.1 1 110 13 13 VAL N N 127.555 0.1 1 111 14 14 VAL H H 9.240 0.04 1 112 14 14 VAL HA H 4.659 0.04 1 113 14 14 VAL HB H 2.331 0.04 1 114 14 14 VAL HG1 H 0.973 0.04 2 115 14 14 VAL HG2 H 0.820 0.04 2 116 14 14 VAL C C 175.424 0.1 1 117 14 14 VAL CA C 61.746 0.1 1 118 14 14 VAL CB C 33.227 0.1 1 119 14 14 VAL CG1 C 21.892 0.1 1 120 14 14 VAL CG2 C 18.915 0.1 1 121 14 14 VAL N N 124.300 0.1 1 122 15 15 ASP H H 7.912 0.04 1 123 15 15 ASP HA H 5.000 0.04 1 124 15 15 ASP HB2 H 2.676 0.04 2 125 15 15 ASP HB3 H 2.390 0.04 2 126 15 15 ASP C C 175.239 0.1 1 127 15 15 ASP CA C 54.214 0.1 1 128 15 15 ASP CB C 44.170 0.1 1 129 15 15 ASP N N 117.873 0.1 1 130 16 16 THR H H 8.666 0.04 1 131 16 16 THR HA H 4.415 0.04 1 132 16 16 THR HB H 4.275 0.04 1 133 16 16 THR HG2 H 1.291 0.04 1 134 16 16 THR C C 172.752 0.1 1 135 16 16 THR CA C 60.596 0.1 1 136 16 16 THR CB C 69.636 0.1 1 137 16 16 THR CG2 C 21.084 0.1 1 138 16 16 THR N N 115.850 0.1 1 139 17 17 LEU H H 7.894 0.04 1 140 17 17 LEU HA H 4.697 0.04 1 141 17 17 LEU HB2 H 1.485 0.04 2 142 17 17 LEU HB3 H 1.485 0.04 2 143 17 17 LEU HG H 1.478 0.04 1 144 17 17 LEU HD1 H 0.817 0.04 2 145 17 17 LEU HD2 H 0.716 0.04 2 146 17 17 LEU CA C 52.497 0.04 1 147 17 17 LEU CB C 42.366 0.04 1 148 17 17 LEU CD1 C 25.231 0.04 1 149 17 17 LEU CD2 C 25.606 0.04 1 150 17 17 LEU N N 124.937 0.04 1 151 18 18 PRO HA H 4.372 0.04 1 152 18 18 PRO HB2 H 2.384 0.04 2 153 18 18 PRO HB3 H 1.864 0.04 2 154 18 18 PRO C C 175.846 0.1 1 155 18 18 PRO CA C 62.956 0.1 1 156 18 18 PRO CB C 32.411 0.1 1 157 19 19 ASN H H 8.714 0.04 1 158 19 19 ASN HA H 4.345 0.04 1 159 19 19 ASN HB2 H 2.979 0.04 2 160 19 19 ASN HB3 H 2.869 0.04 2 161 19 19 ASN C C 175.137 0.1 1 162 19 19 ASN CA C 53.753 0.1 1 163 19 19 ASN CB C 36.790 0.1 1 164 19 19 ASN N N 114.919 0.1 1 165 20 20 THR H H 8.579 0.04 1 166 20 20 THR HA H 3.881 0.04 1 167 20 20 THR HB H 4.125 0.04 1 168 20 20 THR HG2 H 1.365 0.04 1 169 20 20 THR C C 172.384 0.1 1 170 20 20 THR CA C 62.957 0.1 1 171 20 20 THR CB C 66.984 0.1 1 172 20 20 THR CG2 C 23.852 0.1 1 173 20 20 THR N N 110.616 0.1 1 174 21 21 MET H H 6.314 0.04 1 175 21 21 MET HA H 5.074 0.04 1 176 21 21 MET HB2 H 1.752 0.04 2 177 21 21 MET HB3 H 1.752 0.04 2 178 21 21 MET HG2 H 2.215 0.04 2 179 21 21 MET HG3 H 2.489 0.04 2 180 21 21 MET HE H 1.933 0.04 1 181 21 21 MET C C 175.080 0.1 1 182 21 21 MET CA C 53.050 0.1 1 183 21 21 MET CB C 35.331 0.1 1 184 21 21 MET CG C 32.430 0.1 1 185 21 21 MET CE C 16.983 0.1 1 186 21 21 MET N N 115.910 0.1 1 187 22 22 PHE H H 8.744 0.04 1 188 22 22 PHE HA H 4.997 0.04 1 189 22 22 PHE HB2 H 3.048 0.04 2 190 22 22 PHE HB3 H 2.428 0.04 2 191 22 22 PHE HD1 H 7.056 0.04 3 192 22 22 PHE HD2 H 7.056 0.04 3 193 22 22 PHE C C 174.953 0.1 1 194 22 22 PHE CA C 57.220 0.1 1 195 22 22 PHE CB C 43.675 0.1 1 196 22 22 PHE N N 115.989 0.1 1 197 23 23 ARG H H 8.661 0.04 1 198 23 23 ARG HA H 5.236 0.04 1 199 23 23 ARG HB2 H 1.680 0.04 2 200 23 23 ARG HB3 H 1.680 0.04 2 201 23 23 ARG HG2 H 1.478 0.04 2 202 23 23 ARG HG3 H 1.621 0.04 2 203 23 23 ARG HD2 H 3.144 0.04 2 204 23 23 ARG HD3 H 3.144 0.04 2 205 23 23 ARG C C 175.828 0.1 1 206 23 23 ARG CA C 54.933 0.1 1 207 23 23 ARG CB C 31.297 0.1 1 208 23 23 ARG CG C 27.345 0.1 1 209 23 23 ARG CD C 42.629 0.1 1 210 23 23 ARG N N 122.523 0.1 1 211 24 24 VAL H H 9.342 0.04 1 212 24 24 VAL HA H 4.684 0.04 1 213 24 24 VAL HB H 1.745 0.04 1 214 24 24 VAL HG1 H 0.671 0.04 2 215 24 24 VAL HG2 H 0.476 0.04 2 216 24 24 VAL C C 173.637 0.1 1 217 24 24 VAL CA C 60.500 0.1 1 218 24 24 VAL CB C 34.987 0.1 1 219 24 24 VAL CG1 C 21.521 0.1 1 220 24 24 VAL CG2 C 21.297 0.1 1 221 24 24 VAL N N 126.448 0.1 1 222 25 25 GLU H H 9.125 0.04 1 223 25 25 GLU HA H 4.713 0.04 1 224 25 25 GLU HB2 H 2.095 0.04 2 225 25 25 GLU HB3 H 1.906 0.04 2 226 25 25 GLU HG2 H 2.410 0.04 2 227 25 25 GLU HG3 H 2.410 0.04 2 228 25 25 GLU C C 176.160 0.1 1 229 25 25 GLU CA C 54.867 0.1 1 230 25 25 GLU CB C 30.628 0.1 1 231 25 25 GLU N N 128.611 0.1 1 232 26 26 LEU H H 9.305 0.04 1 233 26 26 LEU HA H 4.829 0.04 1 234 26 26 LEU HB2 H 2.446 0.04 2 235 26 26 LEU HB3 H 1.582 0.04 2 236 26 26 LEU HG H 1.809 0.04 1 237 26 26 LEU HD1 H 0.550 0.04 2 238 26 26 LEU HD2 H 0.977 0.04 2 239 26 26 LEU C C 179.291 0.1 1 240 26 26 LEU CA C 54.867 0.1 1 241 26 26 LEU CB C 42.752 0.1 1 242 26 26 LEU CG C 26.923 0.1 1 243 26 26 LEU CD1 C 22.178 0.1 1 244 26 26 LEU CD2 C 26.767 0.1 1 245 26 26 LEU N N 129.185 0.1 1 246 27 27 GLU H H 8.624 0.04 1 247 27 27 GLU HA H 4.138 0.04 1 248 27 27 GLU HB2 H 2.141 0.04 2 249 27 27 GLU HB3 H 2.141 0.04 2 250 27 27 GLU HG2 H 2.442 0.04 2 251 27 27 GLU HG3 H 2.442 0.04 2 252 27 27 GLU C C 175.981 0.1 1 253 27 27 GLU CA C 58.528 0.1 1 254 27 27 GLU CB C 29.480 0.1 1 255 27 27 GLU CG C 34.713 0.1 1 256 27 27 GLU N N 119.943 0.1 1 257 28 28 ASN H H 7.268 0.04 1 258 28 28 ASN HA H 4.636 0.04 1 259 28 28 ASN HB2 H 3.267 0.04 2 260 28 28 ASN HB3 H 2.753 0.04 2 261 28 28 ASN HD21 H 7.545 0.04 2 262 28 28 ASN HD22 H 6.498 0.04 2 263 28 28 ASN C C 176.489 0.1 1 264 28 28 ASN CA C 52.281 0.1 1 265 28 28 ASN CB C 37.645 0.1 1 266 28 28 ASN N N 114.077 0.04 1 267 28 28 ASN ND2 N 107.976 0.04 1 268 29 29 GLY H H 8.367 0.04 1 269 29 29 GLY HA2 H 4.279 0.04 2 270 29 29 GLY HA3 H 3.721 0.04 2 271 29 29 GLY C C 174.446 0.1 1 272 29 29 GLY CA C 45.051 0.1 1 273 29 29 GLY N N 108.202 0.1 1 274 30 30 HIS H H 7.954 0.04 1 275 30 30 HIS HA H 4.715 0.04 1 276 30 30 HIS HB2 H 3.245 0.04 2 277 30 30 HIS HB3 H 3.245 0.04 2 278 30 30 HIS C C 173.468 0.1 1 279 30 30 HIS CA C 55.025 0.1 1 280 30 30 HIS CB C 29.166 0.1 1 281 30 30 HIS N N 119.105 0.1 1 282 31 31 VAL H H 8.601 0.04 1 283 31 31 VAL HA H 5.051 0.04 1 284 31 31 VAL HB H 1.903 0.04 1 285 31 31 VAL HG1 H 0.904 0.04 2 286 31 31 VAL HG2 H 0.759 0.04 2 287 31 31 VAL C C 176.209 0.1 1 288 31 31 VAL CA C 61.271 0.1 1 289 31 31 VAL CB C 32.782 0.1 1 290 31 31 VAL CG1 C 21.419 0.1 1 291 31 31 VAL CG2 C 21.759 0.1 1 292 31 31 VAL N N 124.046 0.1 1 293 32 32 VAL H H 8.966 0.04 1 294 32 32 VAL HA H 4.786 0.04 1 295 32 32 VAL HB H 1.835 0.04 1 296 32 32 VAL HG1 H 0.810 0.04 2 297 32 32 VAL HG2 H 0.655 0.04 2 298 32 32 VAL C C 175.124 0.1 1 299 32 32 VAL CA C 58.565 0.1 1 300 32 32 VAL CB C 35.287 0.1 1 301 32 32 VAL CG1 C 21.874 0.1 1 302 32 32 VAL CG2 C 18.881 0.1 1 303 32 32 VAL N N 120.179 0.1 1 304 33 33 THR H H 8.235 0.04 1 305 33 33 THR HA H 5.061 0.04 1 306 33 33 THR HB H 4.085 0.04 1 307 33 33 THR HG2 H 1.148 0.04 1 308 33 33 THR C C 174.171 0.1 1 309 33 33 THR CA C 62.250 0.1 1 310 33 33 THR CB C 69.031 0.1 1 311 33 33 THR CG2 C 21.991 0.1 1 312 33 33 THR N N 118.645 0.1 1 313 34 34 ALA H H 9.777 0.04 1 314 34 34 ALA HA H 5.572 0.04 1 315 34 34 ALA HB H 1.151 0.04 1 316 34 34 ALA C C 175.686 0.1 1 317 34 34 ALA CA C 50.028 0.1 1 318 34 34 ALA CB C 23.217 0.1 1 319 34 34 ALA N N 129.128 0.1 1 320 35 35 HIS H H 7.712 0.04 1 321 35 35 HIS HA H 5.511 0.04 1 322 35 35 HIS HB2 H 3.583 0.04 2 323 35 35 HIS HB3 H 3.421 0.04 2 324 35 35 HIS C C 174.302 0.1 1 325 35 35 HIS CA C 53.644 0.1 1 326 35 35 HIS CB C 32.144 0.1 1 327 35 35 HIS N N 116.059 0.1 1 328 36 36 ILE H H 9.509 0.04 1 329 36 36 ILE HA H 4.509 0.04 1 330 36 36 ILE HB H 1.993 0.04 1 331 36 36 ILE HG12 H 1.283 0.04 2 332 36 36 ILE HG13 H 1.650 0.04 2 333 36 36 ILE HG2 H 1.026 0.04 1 334 36 36 ILE HD1 H 0.794 0.04 1 335 36 36 ILE C C 175.686 0.1 1 336 36 36 ILE CA C 61.536 0.1 1 337 36 36 ILE CB C 39.661 0.1 1 338 36 36 ILE CG1 C 27.137 0.1 1 339 36 36 ILE CG2 C 18.370 0.1 1 340 36 36 ILE CD1 C 13.974 0.1 1 341 36 36 ILE N N 119.551 0.1 1 342 37 37 SER H H 8.427 0.04 1 343 37 37 SER HA H 4.543 0.04 1 344 37 37 SER HB2 H 4.152 0.04 2 345 37 37 SER HB3 H 3.879 0.04 2 346 37 37 SER C C 175.073 0.1 1 347 37 37 SER CA C 58.022 0.1 1 348 37 37 SER CB C 64.686 0.1 1 349 37 37 SER N N 120.084 0.1 1 350 38 38 GLY H H 9.059 0.04 1 351 38 38 GLY HA2 H 4.091 0.04 2 352 38 38 GLY HA3 H 3.857 0.04 2 353 38 38 GLY C C 176.124 0.1 1 354 38 38 GLY CA C 47.023 0.1 1 355 38 38 GLY N N 112.268 0.1 1 356 39 39 LYS H H 8.346 0.04 1 357 39 39 LYS HA H 4.111 0.04 1 358 39 39 LYS HB2 H 1.856 0.04 2 359 39 39 LYS HB3 H 1.856 0.04 2 360 39 39 LYS C C 178.155 0.1 1 361 39 39 LYS CA C 58.525 0.1 1 362 39 39 LYS CB C 32.681 0.1 1 363 39 39 LYS N N 121.027 0.1 1 364 40 40 MET H H 7.741 0.04 1 365 40 40 MET HA H 4.281 0.04 1 366 40 40 MET HB2 H 2.534 0.04 2 367 40 40 MET HB3 H 2.062 0.04 2 368 40 40 MET HG2 H 2.092 0.04 2 369 40 40 MET HG3 H 2.436 0.04 2 370 40 40 MET HE H 1.857 0.04 1 371 40 40 MET C C 177.179 0.1 1 372 40 40 MET CA C 56.702 0.1 1 373 40 40 MET CB C 32.997 0.1 1 374 40 40 MET CG C 33.133 0.1 1 375 40 40 MET CE C 17.395 0.1 1 376 40 40 MET N N 118.288 0.1 1 377 41 41 ARG H H 7.948 0.04 1 378 41 41 ARG HA H 4.061 0.04 1 379 41 41 ARG HB2 H 1.882 0.04 2 380 41 41 ARG HB3 H 1.882 0.04 2 381 41 41 ARG HG2 H 1.637 0.04 2 382 41 41 ARG HG3 H 1.812 0.04 2 383 41 41 ARG HD2 H 3.217 0.04 2 384 41 41 ARG HD3 H 3.217 0.04 2 385 41 41 ARG C C 177.749 0.1 1 386 41 41 ARG CA C 58.023 0.1 1 387 41 41 ARG CB C 30.279 0.1 1 388 41 41 ARG CG C 27.412 0.1 1 389 41 41 ARG CD C 43.249 0.1 1 390 41 41 ARG N N 119.988 0.1 1 391 42 42 LYS H H 7.895 0.04 1 392 42 42 LYS HA H 4.078 0.04 1 393 42 42 LYS HB2 H 1.813 0.04 2 394 42 42 LYS HB3 H 1.813 0.04 2 395 42 42 LYS HG2 H 1.448 0.04 2 396 42 42 LYS HG3 H 1.448 0.04 2 397 42 42 LYS HD2 H 1.660 0.04 2 398 42 42 LYS HD3 H 1.660 0.04 2 399 42 42 LYS HE2 H 2.965 0.04 2 400 42 42 LYS HE3 H 2.965 0.04 2 401 42 42 LYS C C 176.430 0.1 1 402 42 42 LYS CA C 57.508 0.1 1 403 42 42 LYS CB C 32.547 0.1 1 404 42 42 LYS N N 119.136 0.1 1 405 43 43 ASN H H 7.840 0.04 1 406 43 43 ASN HA H 4.666 0.04 1 407 43 43 ASN HB2 H 2.769 0.04 2 408 43 43 ASN HB3 H 2.647 0.04 2 409 43 43 ASN C C 174.310 0.1 1 410 43 43 ASN CA C 53.145 0.1 1 411 43 43 ASN CB C 38.829 0.1 1 412 43 43 ASN N N 116.823 0.1 1 413 44 44 TYR H H 7.701 0.04 1 414 44 44 TYR HA H 4.357 0.04 1 415 44 44 TYR HB2 H 3.028 0.04 2 416 44 44 TYR HB3 H 3.028 0.04 2 417 44 44 TYR HD1 H 7.011 0.04 3 418 44 44 TYR HD2 H 7.011 0.04 3 419 44 44 TYR C C 175.072 0.1 1 420 44 44 TYR CA C 58.494 0.1 1 421 44 44 TYR CB C 37.680 0.1 1 422 44 44 TYR N N 118.475 0.1 1 423 45 45 ILE H H 7.538 0.04 1 424 45 45 ILE HA H 3.912 0.04 1 425 45 45 ILE HB H 1.690 0.04 1 426 45 45 ILE HG12 H 1.384 0.04 2 427 45 45 ILE HG13 H 1.110 0.04 2 428 45 45 ILE HG2 H 0.753 0.04 1 429 45 45 ILE HD1 H 0.759 0.04 1 430 45 45 ILE C C 174.790 0.1 1 431 45 45 ILE CA C 60.664 0.1 1 432 45 45 ILE CB C 38.447 0.1 1 433 45 45 ILE CG1 C 27.296 0.1 1 434 45 45 ILE CG2 C 17.236 0.1 1 435 45 45 ILE CD1 C 12.314 0.1 1 436 45 45 ILE N N 123.061 0.1 1 437 46 46 ARG H H 8.105 0.04 1 438 46 46 ARG HA H 4.188 0.04 1 439 46 46 ARG HB2 H 1.729 0.04 2 440 46 46 ARG HB3 H 1.729 0.04 2 441 46 46 ARG HG2 H 1.531 0.04 2 442 46 46 ARG HG3 H 1.608 0.04 2 443 46 46 ARG HD2 H 3.188 0.04 2 444 46 46 ARG HD3 H 3.188 0.04 2 445 46 46 ARG C C 174.870 0.1 1 446 46 46 ARG CA C 55.975 0.1 1 447 46 46 ARG CB C 31.105 0.1 1 448 46 46 ARG CG C 27.004 0.1 1 449 46 46 ARG CD C 43.395 0.1 1 450 46 46 ARG N N 125.163 0.1 1 451 47 47 ILE H H 8.072 0.04 1 452 47 47 ILE HA H 3.974 0.04 1 453 47 47 ILE HB H 1.429 0.04 1 454 47 47 ILE HG12 H 1.269 0.04 2 455 47 47 ILE HG13 H 0.683 0.04 2 456 47 47 ILE HG2 H 0.217 0.04 1 457 47 47 ILE HD1 H 0.349 0.04 1 458 47 47 ILE C C 173.723 0.1 1 459 47 47 ILE CA C 60.416 0.1 1 460 47 47 ILE CB C 37.751 0.1 1 461 47 47 ILE CG1 C 27.654 0.1 1 462 47 47 ILE CG2 C 18.599 0.1 1 463 47 47 ILE CD1 C 12.705 0.1 1 464 47 47 ILE N N 126.439 0.1 1 465 48 48 LEU H H 8.662 0.04 1 466 48 48 LEU HA H 4.721 0.04 1 467 48 48 LEU HB2 H 1.534 0.04 2 468 48 48 LEU HB3 H 1.534 0.04 2 469 48 48 LEU HG H 1.409 0.04 1 470 48 48 LEU HD1 H 0.821 0.04 2 471 48 48 LEU HD2 H 1.081 0.04 2 472 48 48 LEU C C 177.100 0.1 1 473 48 48 LEU CA C 52.614 0.1 1 474 48 48 LEU CB C 44.980 0.1 1 475 48 48 LEU CD1 C 26.247 0.1 1 476 48 48 LEU N N 127.845 0.1 1 477 49 49 THR H H 8.281 0.04 1 478 49 49 THR HA H 3.611 0.04 1 479 49 49 THR HB H 3.883 0.04 1 480 49 49 THR HG2 H 1.170 0.04 1 481 49 49 THR C C 175.507 0.1 1 482 49 49 THR CA C 65.401 0.1 1 483 49 49 THR CB C 68.146 0.1 1 484 49 49 THR CG2 C 22.708 0.1 1 485 49 49 THR N N 115.775 0.1 1 486 50 50 GLY H H 9.211 0.04 1 487 50 50 GLY HA2 H 4.464 0.04 2 488 50 50 GLY HA3 H 3.491 0.04 2 489 50 50 GLY C C 174.433 0.1 1 490 50 50 GLY CA C 44.608 0.1 1 491 50 50 GLY N N 116.246 0.1 1 492 51 51 ASP H H 8.114 0.04 1 493 51 51 ASP HA H 4.575 0.04 1 494 51 51 ASP HB2 H 2.773 0.04 2 495 51 51 ASP HB3 H 2.355 0.04 2 496 51 51 ASP C C 175.571 0.1 1 497 51 51 ASP CA C 55.423 0.1 1 498 51 51 ASP CB C 40.927 0.1 1 499 51 51 ASP N N 121.695 0.1 1 500 52 52 LYS H H 8.504 0.04 1 501 52 52 LYS HA H 5.094 0.04 1 502 52 52 LYS HB2 H 1.896 0.04 2 503 52 52 LYS HB3 H 1.896 0.04 2 504 52 52 LYS C C 176.630 0.1 1 505 52 52 LYS CA C 54.821 0.1 1 506 52 52 LYS CB C 32.365 0.1 1 507 52 52 LYS N N 121.380 0.1 1 508 53 53 VAL H H 8.730 0.04 1 509 53 53 VAL HA H 5.183 0.04 1 510 53 53 VAL HB H 2.234 0.04 1 511 53 53 VAL HG1 H 0.624 0.04 2 512 53 53 VAL HG2 H 0.367 0.04 2 513 53 53 VAL C C 174.865 0.1 1 514 53 53 VAL CA C 57.916 0.1 1 515 53 53 VAL CB C 36.252 0.1 1 516 53 53 VAL CG1 C 22.006 0.1 1 517 53 53 VAL CG2 C 18.410 0.1 1 518 53 53 VAL N N 115.067 0.1 1 519 54 54 ARG H H 8.208 0.04 1 520 54 54 ARG HA H 4.894 0.04 1 521 54 54 ARG HB2 H 1.630 0.04 2 522 54 54 ARG HB3 H 1.630 0.04 2 523 54 54 ARG HG2 H 1.457 0.04 2 524 54 54 ARG HG3 H 1.406 0.04 2 525 54 54 ARG HD2 H 2.961 0.04 2 526 54 54 ARG HD3 H 2.847 0.04 2 527 54 54 ARG C C 175.140 0.1 1 528 54 54 ARG CA C 55.500 0.1 1 529 54 54 ARG CB C 33.001 0.1 1 530 54 54 ARG CG C 28.073 0.1 1 531 54 54 ARG CD C 43.237 0.1 1 532 54 54 ARG N N 118.772 0.1 1 533 55 55 VAL H H 8.961 0.04 1 534 55 55 VAL HA H 4.742 0.04 1 535 55 55 VAL HB H 1.716 0.04 1 536 55 55 VAL HG1 H 0.555 0.04 2 537 55 55 VAL HG2 H 0.596 0.04 2 538 55 55 VAL C C 173.816 0.1 1 539 55 55 VAL CA C 59.506 0.1 1 540 55 55 VAL CB C 34.904 0.1 1 541 55 55 VAL CG1 C 22.328 0.1 1 542 55 55 VAL CG2 C 22.079 0.1 1 543 55 55 VAL N N 121.560 0.1 1 544 56 56 GLU H H 9.296 0.04 1 545 56 56 GLU HA H 4.903 0.04 1 546 56 56 GLU HB2 H 1.937 0.04 2 547 56 56 GLU HB3 H 2.028 0.04 2 548 56 56 GLU HG2 H 2.154 0.04 2 549 56 56 GLU HG3 H 2.250 0.04 2 550 56 56 GLU C C 176.010 0.1 1 551 56 56 GLU CA C 54.631 0.1 1 552 56 56 GLU CB C 31.688 0.1 1 553 56 56 GLU N N 126.127 0.1 1 554 57 57 LEU H H 9.057 0.04 1 555 57 57 LEU HA H 4.731 0.04 1 556 57 57 LEU HB2 H 1.415 0.04 2 557 57 57 LEU HB3 H 1.009 0.04 2 558 57 57 LEU HG H 1.513 0.04 1 559 57 57 LEU HD1 H 0.788 0.04 2 560 57 57 LEU HD2 H 0.817 0.04 2 561 57 57 LEU C C 175.520 0.1 1 562 57 57 LEU CA C 54.370 0.1 1 563 57 57 LEU CB C 43.769 0.1 1 564 57 57 LEU CG C 27.470 0.1 1 565 57 57 LEU CD1 C 24.385 0.1 1 566 57 57 LEU CD2 C 25.207 0.1 1 567 57 57 LEU N N 129.725 0.1 1 568 58 58 THR H H 8.645 0.04 1 569 58 58 THR HA H 4.684 0.04 1 570 58 58 THR HB H 4.144 0.04 1 571 58 58 THR HG2 H 1.096 0.04 1 572 58 58 THR CA C 58.323 0.1 1 573 58 58 THR CB C 69.504 0.1 1 574 58 58 THR CG2 C 21.392 0.1 1 575 58 58 THR N N 114.373 0.1 1 576 59 59 PRO HA H 4.116 0.04 1 577 59 59 PRO HB2 H 2.190 0.04 2 578 59 59 PRO HB3 H 1.719 0.04 2 579 59 59 PRO C C 176.717 0.1 1 580 59 59 PRO CA C 64.301 0.1 1 581 59 59 PRO CB C 31.854 0.1 1 582 60 60 TYR H H 7.057 0.04 1 583 60 60 TYR HA H 4.433 0.04 1 584 60 60 TYR HB2 H 3.079 0.04 2 585 60 60 TYR HB3 H 3.079 0.04 2 586 60 60 TYR C C 175.684 0.1 1 587 60 60 TYR CA C 57.302 0.1 1 588 60 60 TYR CB C 37.803 0.1 1 589 60 60 TYR N N 113.100 0.1 1 590 61 61 ASP H H 7.349 0.04 1 591 61 61 ASP HA H 4.707 0.04 1 592 61 61 ASP HB2 H 2.701 0.04 2 593 61 61 ASP HB3 H 2.701 0.04 2 594 61 61 ASP C C 175.155 0.1 1 595 61 61 ASP CA C 54.208 0.1 1 596 61 61 ASP CB C 40.576 0.1 1 597 61 61 ASP N N 118.239 0.1 1 598 62 62 LEU H H 8.713 0.04 1 599 62 62 LEU HA H 4.400 0.04 1 600 62 62 LEU HB2 H 1.729 0.04 2 601 62 62 LEU HB3 H 1.729 0.04 2 602 62 62 LEU HG H 1.698 0.04 1 603 62 62 LEU HD1 H 0.903 0.04 2 604 62 62 LEU HD2 H 0.873 0.04 2 605 62 62 LEU C C 176.534 0.1 1 606 62 62 LEU CA C 55.764 0.1 1 607 62 62 LEU CB C 40.924 0.1 1 608 62 62 LEU CG C 27.190 0.1 1 609 62 62 LEU CD1 C 25.447 0.1 1 610 62 62 LEU CD2 C 23.744 0.1 1 611 62 62 LEU N N 124.571 0.1 1 612 63 63 SER H H 8.515 0.04 1 613 63 63 SER HA H 4.672 0.04 1 614 63 63 SER HB2 H 4.234 0.04 2 615 63 63 SER HB3 H 3.958 0.04 2 616 63 63 SER C C 174.199 0.1 1 617 63 63 SER CA C 59.501 0.1 1 618 63 63 SER CB C 64.691 0.1 1 619 63 63 SER N N 113.199 0.1 1 620 64 64 LYS H H 7.646 0.04 1 621 64 64 LYS HA H 5.463 0.04 1 622 64 64 LYS HB2 H 2.005 0.04 2 623 64 64 LYS HB3 H 1.826 0.04 2 624 64 64 LYS HG2 H 1.384 0.04 2 625 64 64 LYS HG3 H 1.451 0.04 2 626 64 64 LYS HD2 H 1.797 0.04 2 627 64 64 LYS HD3 H 1.797 0.04 2 628 64 64 LYS HE2 H 2.992 0.04 2 629 64 64 LYS HE3 H 2.992 0.04 2 630 64 64 LYS C C 174.870 0.1 1 631 64 64 LYS CA C 54.453 0.1 1 632 64 64 LYS CB C 36.617 0.1 1 633 64 64 LYS N N 122.388 0.1 1 634 65 65 GLY H H 7.803 0.04 1 635 65 65 GLY HA2 H 4.660 0.04 2 636 65 65 GLY HA3 H 3.639 0.04 2 637 65 65 GLY C C 171.434 0.1 1 638 65 65 GLY CA C 45.560 0.1 1 639 65 65 GLY N N 103.185 0.1 1 640 66 66 ARG H H 8.468 0.04 1 641 66 66 ARG HA H 4.966 0.04 1 642 66 66 ARG HB2 H 1.523 0.04 2 643 66 66 ARG HB3 H 1.523 0.04 2 644 66 66 ARG HG2 H 1.344 0.04 2 645 66 66 ARG HG3 H 1.393 0.04 2 646 66 66 ARG HD2 H 3.176 0.04 2 647 66 66 ARG HD3 H 3.176 0.04 2 648 66 66 ARG C C 175.315 0.1 1 649 66 66 ARG CA C 53.231 0.1 1 650 66 66 ARG CB C 33.613 0.1 1 651 66 66 ARG CG C 27.152 0.1 1 652 66 66 ARG CD C 43.643 0.1 1 653 66 66 ARG N N 118.652 0.1 1 654 67 67 ILE H H 9.078 0.04 1 655 67 67 ILE HA H 4.523 0.04 1 656 67 67 ILE HB H 1.555 0.04 1 657 67 67 ILE HG12 H 1.445 0.04 2 658 67 67 ILE HG13 H 0.624 0.04 2 659 67 67 ILE HG2 H 0.774 0.04 1 660 67 67 ILE HD1 H 0.376 0.04 1 661 67 67 ILE C C 175.888 0.1 1 662 67 67 ILE CA C 61.950 0.1 1 663 67 67 ILE CB C 39.131 0.1 1 664 67 67 ILE CG1 C 29.024 0.1 1 665 67 67 ILE CG2 C 16.998 0.1 1 666 67 67 ILE CD1 C 14.020 0.1 1 667 67 67 ILE N N 125.685 0.1 1 668 68 68 THR H H 8.649 0.04 1 669 68 68 THR HA H 4.485 0.04 1 670 68 68 THR HB H 4.277 0.04 1 671 68 68 THR HG2 H 1.113 0.04 1 672 68 68 THR C C 174.989 0.1 1 673 68 68 THR CA C 61.146 0.1 1 674 68 68 THR CB C 69.513 0.1 1 675 68 68 THR CG2 C 22.469 0.1 1 676 68 68 THR N N 117.575 0.1 1 677 69 69 TYR H H 7.538 0.04 1 678 69 69 TYR HA H 4.591 0.04 1 679 69 69 TYR HB2 H 3.181 0.04 2 680 69 69 TYR HB3 H 2.513 0.04 2 681 69 69 TYR HD1 H 7.002 0.04 3 682 69 69 TYR HD2 H 7.002 0.04 3 683 69 69 TYR HE1 H 6.727 0.04 3 684 69 69 TYR HE2 H 6.727 0.04 3 685 69 69 TYR C C 172.880 0.1 1 686 69 69 TYR CA C 58.262 0.1 1 687 69 69 TYR CB C 42.003 0.1 1 688 69 69 TYR N N 122.143 0.1 1 689 70 70 ARG H H 7.716 0.04 1 690 70 70 ARG HA H 4.616 0.04 1 691 70 70 ARG HB2 H 1.440 0.04 2 692 70 70 ARG HB3 H 1.344 0.04 2 693 70 70 ARG C C 173.644 0.1 1 694 70 70 ARG CA C 54.843 0.1 1 695 70 70 ARG CB C 31.844 0.1 1 696 70 70 ARG N N 126.202 0.1 1 697 71 71 ALA H H 8.456 0.04 1 698 71 71 ALA HA H 4.096 0.04 1 699 71 71 ALA HB H 1.377 0.04 1 700 71 71 ALA C C 176.753 0.1 1 701 71 71 ALA CA C 52.238 0.1 1 702 71 71 ALA CB C 19.934 0.1 1 703 71 71 ALA N N 128.442 0.1 1 704 72 72 ARG H H 8.341 0.04 1 705 72 72 ARG HA H 4.274 0.04 1 706 72 72 ARG HB2 H 1.768 0.04 2 707 72 72 ARG HB3 H 1.768 0.04 2 708 72 72 ARG C C 175.867 0.1 1 709 72 72 ARG CA C 55.800 0.1 1 710 72 72 ARG CB C 31.036 0.1 1 711 72 72 ARG N N 121.083 0.1 1 stop_ save_