data_27061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments of Escherichia coli. holo-Acyl Carrier protein ; _BMRB_accession_number 27061 _BMRB_flat_file_name bmr27061.str _Entry_type original _Submission_date 2017-03-30 _Accession_date 2017-03-30 _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 Marcella Aaron M. . 2 Barb Adam W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "13C chemical shifts" 228 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-31 original BMRB . stop_ _Original_release_date 2017-03-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone assignment of E. coli acyl carrier protein ; _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 Marcella Aaron M. . 2 Barb Adam W. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _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 ACPP-monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACPP $holo-Acyl_Carrier_Protein(ACPP) stop_ _System_molecular_weight 9100 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_holo-Acyl_Carrier_Protein(ACPP) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common holo-Acyl_Carrier_Protein(ACPP) _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MGSTIEERVKKIIGEQLGVK QEEVTNNASFVEDLGADSLD TVELVMALEEEFDTEIPDEE AEKITTVQAAIDYINGHQA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 THR 5 ILE 6 GLU 7 GLU 8 ARG 9 VAL 10 LYS 11 LYS 12 ILE 13 ILE 14 GLY 15 GLU 16 GLN 17 LEU 18 GLY 19 VAL 20 LYS 21 GLN 22 GLU 23 GLU 24 VAL 25 THR 26 ASN 27 ASN 28 ALA 29 SER 30 PHE 31 VAL 32 GLU 33 ASP 34 LEU 35 GLY 36 ALA 37 ASP 38 SER 39 LEU 40 ASP 41 THR 42 VAL 43 GLU 44 LEU 45 VAL 46 MET 47 ALA 48 LEU 49 GLU 50 GLU 51 GLU 52 PHE 53 ASP 54 THR 55 GLU 56 ILE 57 PRO 58 ASP 59 GLU 60 GLU 61 ALA 62 GLU 63 LYS 64 ILE 65 THR 66 THR 67 VAL 68 GLN 69 ALA 70 ALA 71 ILE 72 ASP 73 TYR 74 ILE 75 ASN 76 GLY 77 HIS 78 GLN 79 ALA 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 $holo-Acyl_Carrier_Protein(ACPP) 'E. coli' 562 Bacteria . Escherichia coli 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 $holo-Acyl_Carrier_Protein(ACPP) 'recombinant technology' . Escherichia coli . pETDUET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_holo-Acyl_Carrier_Protein _Saveframe_category sample _Sample_type solution _Details ; 1.2 mM [13C, 15N] holo-ACPP 25 mM MOPS 100 mM NaCl 10 mM MgCl2 1 mM DSS 1 mM DTT ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5 % [U-2H] DSS 1 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 95 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MgCl2 10 mM 'natural abundance' MOPS 25 mM 'natural abundance' $holo-Acyl_Carrier_Protein(ACPP) 1.2 mM '[U-13C; U-15N]' 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $holo-Acyl_Carrier_Protein save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $holo-Acyl_Carrier_Protein save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $holo-Acyl_Carrier_Protein 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' 110 . mM pH 7.1 . pH pressure 1 . atm temperature 303 . 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 0.07 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.07 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.07 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_holo-ACPP_Assignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D CBCANH' stop_ loop_ _Sample_label $holo-Acyl_Carrier_Protein stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ACPP _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 MET C C 178.059 0.2 1 2 2 2 GLY H H 8.55337 0.01 1 3 2 2 GLY C C 174.019 0.2 1 4 2 2 GLY CA C 45.5676 0.25 1 5 2 2 GLY N N 110.279 0.2 1 6 3 3 SER H H 8.23157 0.01 1 7 3 3 SER C C 175.019 0.2 1 8 3 3 SER CA C 58.3063 0.25 1 9 3 3 SER CB C 64.6356 0.25 1 10 3 3 SER N N 115.488 0.2 1 11 4 4 THR H H 8.40729 0.01 1 12 4 4 THR C C 175.525 0.2 1 13 4 4 THR CA C 61.5911 0.25 1 14 4 4 THR CB C 71.2853 0.25 1 15 4 4 THR N N 114.551 0.2 1 16 5 5 ILE H H 8.5929 0.01 1 17 5 5 ILE C C 177.66995 0.2 1 18 5 5 ILE CA C 65.2765 0.25 1 19 5 5 ILE CB C 36.9951 0.25 1 20 5 5 ILE N N 121.739 0.2 1 21 6 6 GLU H H 8.64234 0.01 1 22 6 6 GLU C C 177.64246 0.2 1 23 6 6 GLU CA C 61.0303 0.25 1 24 6 6 GLU CB C 29.5442 0.25 1 25 6 6 GLU N N 118.66154 0.2 1 26 7 7 GLU H H 7.82688 0.01 1 27 7 7 GLU C C 179.59099 0.2 1 28 7 7 GLU CA C 59.8285 0.25 1 29 7 7 GLU CB C 30.105 0.25 1 30 7 7 GLU N N 117.26016 0.2 1 31 8 8 ARG H H 8.34931 0.01 1 32 8 8 ARG C C 179.1098 0.2 1 33 8 8 ARG CA C 59.9087 0.25 1 34 8 8 ARG CB C 32.9091 0.25 1 35 8 8 ARG N N 120.01744 0.2 1 36 9 9 VAL H H 8.97302 0.01 1 37 9 9 VAL C C 177.85194 0.2 1 38 9 9 VAL CA C 67.7602 0.25 1 39 9 9 VAL CB C 31.8676 0.25 1 40 9 9 VAL N N 119.35825 0.2 1 41 10 10 LYS H H 8.21011 0.01 1 42 10 10 LYS C C 178.82799 0.2 1 43 10 10 LYS CA C 61.7513 0.25 1 44 10 10 LYS CB C 32.6687 0.25 1 45 10 10 LYS N N 117.21626 0.2 1 46 11 11 LYS H H 8.18687 0.01 1 47 11 11 LYS C C 178.71733 0.2 1 48 11 11 LYS CA C 59.9888 0.25 1 49 11 11 LYS CB C 32.79 0.25 1 50 11 11 LYS N N 120.97913 0.2 1 51 12 12 ILE H H 7.66498 0.01 1 52 12 12 ILE C C 178.24808 0.2 1 53 12 12 ILE CA C 63.3537 0.25 1 54 12 12 ILE CB C 37.3156 0.25 1 55 12 12 ILE N N 119.34267 0.2 1 56 13 13 ILE H H 8.28666 0.01 1 57 13 13 ILE C C 177.5986 0.2 1 58 13 13 ILE CA C 65.9976 0.25 1 59 13 13 ILE CB C 38.0366 0.25 1 60 13 13 ILE N N 119.12035 0.2 1 61 14 14 GLY H H 8.39908 0.01 1 62 14 14 GLY C C 176.23663 0.2 1 63 14 14 GLY CA C 48.0513 0.25 1 64 14 14 GLY N N 105.2763 0.2 1 65 15 15 GLU H H 8.15849 0.01 1 66 15 15 GLU C C 179.68103 0.2 1 67 15 15 GLU CA C 59.1876 0.25 1 68 15 15 GLU CB C 30.0249 0.25 1 69 15 15 GLU N N 120.13221 0.2 1 70 16 16 GLN H H 8.48946 0.01 1 71 16 16 GLN C C 177.6938 0.2 1 72 16 16 GLN CA C 58.1461 0.25 1 73 16 16 GLN CB C 28.743 0.25 1 74 16 16 GLN N N 117.56897 0.2 1 75 17 17 LEU H H 8.04978 0.01 1 76 17 17 LEU C C 177.293 0.2 1 77 17 17 LEU CA C 54.701 0.25 1 78 17 17 LEU CB C 41.4817 0.25 1 79 17 17 LEU N N 113.2262 0.2 1 80 18 18 GLY H H 7.76728 0.01 1 81 18 18 GLY C C 174.90883 0.2 1 82 18 18 GLY CA C 47.3302 0.25 1 83 18 18 GLY N N 110.24352 0.2 1 84 19 19 VAL H H 7.82126 0.01 1 85 19 19 VAL C C 175.13472 0.2 1 86 19 19 VAL CA C 59.1876 0.25 1 87 19 19 VAL CB C 34.5114 0.25 1 88 19 19 VAL N N 113.72413 0.2 1 89 20 20 LYS H H 8.53862 0.01 1 90 20 20 LYS C C 178.6205 0.2 1 91 20 20 LYS CA C 56.6238 0.25 1 92 20 20 LYS CB C 33.0693 0.25 1 93 20 20 LYS N N 122.81465 0.2 1 94 21 21 GLN H H 8.79323 0.01 1 95 21 21 GLN C C 178.82256 0.2 1 96 21 21 GLN CA C 59.8285 0.25 1 97 21 21 GLN CB C 28.6629 0.25 1 98 21 21 GLN N N 122.70109 0.2 1 99 22 22 GLU H H 9.41226 0.01 1 100 22 22 GLU C C 177.37225 0.2 1 101 22 22 GLU CA C 58.8671 0.25 1 102 22 22 GLU CB C 28.9833 0.25 1 103 22 22 GLU N N 116.71323 0.2 1 104 23 23 GLU H H 7.84497 0.01 1 105 23 23 GLU C C 176.22839 0.2 1 106 23 23 GLU CA C 56.7841 0.25 1 107 23 23 GLU CB C 30.105 0.25 1 108 23 23 GLU N N 116.76448 0.2 1 109 24 24 VAL H H 7.54449 0.01 1 110 24 24 VAL C C 174.63513 0.2 1 111 24 24 VAL CA C 62.3923 0.25 1 112 24 24 VAL CB C 30.1851 0.25 1 113 24 24 VAL N N 122.26921 0.2 1 114 25 25 THR H H 7.35373 0.01 1 115 25 25 THR C C 175.94313 0.2 1 116 25 25 THR CA C 59.9888 0.25 1 117 25 25 THR CB C 70.1637 0.25 1 118 25 25 THR N N 115.48901 0.2 1 119 26 26 ASN H H 8.5869 0.01 1 120 26 26 ASN C C 175.00746 0.2 1 121 26 26 ASN CA C 58.066 0.25 1 122 26 26 ASN CB C 36.6746 0.25 1 123 26 26 ASN N N 118.79824 0.2 1 124 27 27 ASN H H 8.09453 0.01 1 125 27 27 ASN C C 174.7677 0.2 1 126 27 27 ASN CA C 52.8583 0.25 1 127 27 27 ASN CB C 38.4372 0.25 1 128 27 27 ASN N N 111.58591 0.2 1 129 28 28 ALA H H 7.35415 0.01 1 130 28 28 ALA C C 176.85558 0.2 1 131 28 28 ALA CA C 53.339 0.25 1 132 28 28 ALA CB C 18.6482 0.25 1 133 28 28 ALA N N 122.91948 0.2 1 134 29 29 SER H H 9.97183 0.01 1 135 29 29 SER C C 177.4809 0.2 1 136 29 29 SER CA C 56.3034 0.25 1 137 29 29 SER CB C 64.0748 0.25 1 138 29 29 SER N N 117.37909 0.2 1 139 30 30 PHE H H 7.60407 0.01 1 140 30 30 PHE C C 176.43657 0.2 1 141 30 30 PHE CA C 59.9888 0.25 1 142 30 30 PHE CB C 37.2354 0.25 1 143 30 30 PHE N N 126.23247 0.2 1 144 31 31 VAL H H 8.73247 0.01 1 145 31 31 VAL C C 178.78728 0.2 1 146 31 31 VAL CA C 64.956 0.25 1 147 31 31 VAL CB C 32.6687 0.25 1 148 31 31 VAL N N 117.19659 0.2 1 149 32 32 GLU H H 8.34021 0.01 1 150 32 32 GLU C C 177.67 0.2 1 151 32 32 GLU CA C 60.2291 0.25 1 152 32 32 GLU CB C 47.4905 0.25 1 153 32 32 GLU N N 116.67318 0.2 1 154 33 33 ASP H H 7.82254 0.01 1 155 33 33 ASP C C 177.57001 0.2 1 156 33 33 ASP CA C 56.5437 0.25 1 157 33 33 ASP CB C 42.5232 0.25 1 158 33 33 ASP N N 113.52626 0.2 1 159 34 34 LEU H H 7.24154 0.01 1 160 34 34 LEU C C 177.06454 0.2 1 161 34 34 LEU CA C 54.701 0.25 1 162 34 34 LEU CB C 42.4431 0.25 1 163 34 34 LEU N N 115.32773 0.2 1 164 35 35 GLY H H 7.35597 0.01 1 165 35 35 GLY C C 174.58057 0.2 1 166 35 35 GLY CA C 47.0098 0.25 1 167 35 35 GLY N N 106.63931 0.2 1 168 36 36 ALA H H 8.52526 0.01 1 169 36 36 ALA C C 177.27899 0.2 1 170 36 36 ALA CA C 52.2975 0.25 1 171 36 36 ALA CB C 20.571 0.25 1 172 36 36 ALA N N 123.30335 0.2 1 173 37 37 ASP H H 8.99722 0.01 1 174 37 37 ASP C C 177.44316 0.2 1 175 37 37 ASP CA C 51.977 0.25 1 176 37 37 ASP CB C 42.5232 0.25 1 177 37 37 ASP N N 121.38364 0.2 1 178 38 38 SER H H 8.63108 0.01 1 179 38 38 SER C C 176.07257 0.2 1 180 38 38 SER CA C 60.149 0.25 1 181 38 38 SER CB C 66.0777 0.25 1 182 38 38 SER N N 112.60634 0.2 1 183 39 39 LEU H H 7.98677 0.01 1 184 39 39 LEU C C 178.87975 0.2 1 185 39 39 LEU CA C 57.7455 0.25 1 186 39 39 LEU CB C 41.2413 0.25 1 187 39 39 LEU N N 124.49374 0.2 1 188 40 40 ASP H H 8.46829 0.01 1 189 40 40 ASP C C 179.5755 0.2 1 190 40 40 ASP CA C 57.3449 0.25 1 191 40 40 ASP CB C 41.6419 0.25 1 192 40 40 ASP N N 119.91734 0.2 1 193 41 41 THR H H 8.06251 0.01 1 194 41 41 THR C C 175.91052 0.2 1 195 41 41 THR CA C 66.959 0.25 1 196 41 41 THR CB C 68.0806 0.25 1 197 41 41 THR N N 112.06413 0.2 1 198 42 42 VAL H H 7.22077 0.01 1 199 42 42 VAL C C 178.93427 0.2 1 200 42 42 VAL CA C 66.4783 0.25 1 201 42 42 VAL CB C 32.1079 0.25 1 202 42 42 VAL N N 122.08877 0.2 1 203 43 43 GLU H H 7.95582 0.01 1 204 43 43 GLU C C 179.46935 0.2 1 205 43 43 GLU CA C 59.7484 0.25 1 206 43 43 GLU CB C 29.4641 0.25 1 207 43 43 GLU N N 119.33765 0.2 1 208 44 44 LEU H H 8.41049 0.01 1 209 44 44 LEU C C 177.88571 0.2 1 210 44 44 LEU CA C 58.5467 0.25 1 211 44 44 LEU CB C 41.9624 0.25 1 212 44 44 LEU N N 121.87191 0.2 1 213 45 45 VAL H H 7.86826 0.01 1 214 45 45 VAL C C 177.98877 0.2 1 215 45 45 VAL CA C 68.0806 0.25 1 216 45 45 VAL CB C 31.5471 0.25 1 217 45 45 VAL N N 119.7396 0.2 1 218 46 46 MET H H 7.74173 0.01 1 219 46 46 MET C C 178.77823 0.2 1 220 46 46 MET CA C 59.5882 0.25 1 221 46 46 MET CB C 33.1495 0.25 1 222 46 46 MET N N 117.55676 0.2 1 223 47 47 ALA H H 8.10528 0.01 1 224 47 47 ALA C C 181.48549 0.2 1 225 47 47 ALA CA C 55.1016 0.25 1 226 47 47 ALA CB C 18.6482 0.25 1 227 47 47 ALA N N 122.16274 0.2 1 228 48 48 LEU H H 8.36665 0.01 1 229 48 48 LEU C C 178.7581 0.2 1 230 48 48 LEU CA C 58.3864 0.25 1 231 48 48 LEU CB C 42.4431 0.25 1 232 48 48 LEU N N 120.43639 0.2 1 233 49 49 GLU H H 8.47 0.01 1 234 49 49 GLU C C 179.82968 0.2 1 235 49 49 GLU CA C 60.3092 0.25 1 236 49 49 GLU CB C 30.5056 0.25 1 237 49 49 GLU N N 119.23355 0.2 1 238 50 50 GLU H H 7.86608 0.01 1 239 50 50 GLU C C 179.14967 0.2 1 240 50 50 GLU CA C 58.7069 0.25 1 241 50 50 GLU CB C 30.105 0.25 1 242 50 50 GLU N N 116.92214 0.2 1 243 51 51 GLU H H 8.07358 0.01 1 244 51 51 GLU C C 177.3063 0.2 1 245 51 51 GLU CA C 58.3063 0.25 1 246 51 51 GLU CB C 29.3038 0.25 1 247 51 51 GLU N N 119.57864 0.2 1 248 52 52 PHE H H 7.77227 0.01 1 249 52 52 PHE C C 174.45061 0.2 1 250 52 52 PHE CA C 58.4665 0.25 1 251 52 52 PHE CB C 38.6776 0.25 1 252 52 52 PHE N N 111.67473 0.2 1 253 53 53 ASP H H 7.80556 0.01 1 254 53 53 ASP C C 174.38074 0.2 1 255 53 53 ASP CA C 55.1016 0.25 1 256 53 53 ASP CB C 39.3986 0.25 1 257 53 53 ASP N N 122.23228 0.2 1 258 54 54 THR H H 8.09634 0.01 1 259 54 54 THR C C 171.72293 0.2 1 260 54 54 THR CA C 59.9087 0.25 1 261 54 54 THR CB C 71.2052 0.25 1 262 54 54 THR N N 112.59074 0.2 1 263 55 55 GLU H H 8.1319 0.01 1 264 55 55 GLU C C 175.9899 0.2 1 265 55 55 GLU CA C 55.2618 0.25 1 266 55 55 GLU CB C 31.9477 0.25 1 267 55 55 GLU N N 123.28177 0.2 1 268 56 56 ILE H H 10.20509 0.01 1 269 56 56 ILE CA C 59.0389 0.25 1 270 56 56 ILE CB C 37.9768 0.25 1 271 56 56 ILE N N 129.25111 0.2 1 272 57 57 PRO C C 177.65649 0.2 1 273 57 57 PRO CA C 62.9531 0.25 1 274 57 57 PRO CB C 33.1495 0.25 1 275 58 58 ASP H H 8.89733 0.01 1 276 58 58 ASP C C 177.89764 0.2 1 277 58 58 ASP CA C 58.4665 0.25 1 278 58 58 ASP CB C 40.4401 0.25 1 279 58 58 ASP N N 124.68319 0.2 1 280 59 59 GLU H H 9.39154 0.01 1 281 59 59 GLU C C 178.54958 0.2 1 282 59 59 GLU CA C 59.6683 0.25 1 283 59 59 GLU CB C 29.0635 0.25 1 284 59 59 GLU N N 116.85992 0.2 1 285 60 60 GLU H H 7.19514 0.01 1 286 60 60 GLU C C 179.12572 0.2 1 287 60 60 GLU CA C 57.2648 0.25 1 288 60 60 GLU CB C 29.5442 0.25 1 289 60 60 GLU N N 116.12708 0.2 1 290 61 61 ALA H H 8.48534 0.01 1 291 61 61 ALA C C 179.93437 0.2 1 292 61 61 ALA CA C 55.4221 0.25 1 293 61 61 ALA CB C 18.7283 0.25 1 294 61 61 ALA N N 123.81051 0.2 1 295 62 62 GLU H H 7.54535 0.01 1 296 62 62 GLU C C 176.89885 0.2 1 297 62 62 GLU CA C 58.3864 0.25 1 298 62 62 GLU CB C 30.1851 0.25 1 299 62 62 GLU N N 114.1524 0.2 1 300 63 63 LYS H H 7.09482 0.01 1 301 63 63 LYS C C 177.23305 0.2 1 302 63 63 LYS CA C 56.2233 0.25 1 303 63 63 LYS CB C 33.0693 0.25 1 304 63 63 LYS N N 114.17348 0.2 1 305 64 64 ILE H H 7.57389 0.01 1 306 64 64 ILE C C 174.3351 0.2 1 307 64 64 ILE CA C 61.3508 0.25 1 308 64 64 ILE CB C 36.1138 0.25 1 309 64 64 ILE N N 122.03043 0.2 1 310 65 65 THR H H 7.57935 0.01 1 311 65 65 THR C C 175.10277 0.2 1 312 65 65 THR CA C 61.4309 0.25 1 313 65 65 THR CB C 70.0836 0.25 1 314 65 65 THR N N 111.59851 0.2 1 315 66 66 THR H H 7.00948 0.01 1 316 66 66 THR C C 173.90695 0.2 1 317 66 66 THR CA C 58.1461 0.25 1 318 66 66 THR CB C 74.3298 0.25 1 319 66 66 THR N N 110.74732 0.2 1 320 67 67 VAL H H 8.05835 0.01 1 321 67 67 VAL C C 178.42548 0.2 1 322 67 67 VAL CA C 67.1192 0.25 1 323 67 67 VAL CB C 31.3068 0.25 1 324 67 67 VAL N N 121.12063 0.2 1 325 68 68 GLN H H 8.42216 0.01 1 326 68 68 GLN C C 176.86873 0.2 1 327 68 68 GLN CA C 58.3864 0.25 1 328 68 68 GLN CB C 28.743 0.25 1 329 68 68 GLN N N 117.6813 0.2 1 330 69 69 ALA H H 7.88223 0.01 1 331 69 69 ALA C C 180.98506 0.2 1 332 69 69 ALA CA C 55.1817 0.25 1 333 69 69 ALA CB C 19.3693 0.25 1 334 69 69 ALA N N 119.17819 0.2 1 335 70 70 ALA H H 7.81726 0.01 1 336 70 70 ALA C C 177.89932 0.2 1 337 70 70 ALA CA C 55.7425 0.25 1 338 70 70 ALA CB C 18.0073 0.25 1 339 70 70 ALA N N 121.37487 0.2 1 340 71 71 ILE H H 8.02251 0.01 1 341 71 71 ILE C C 177.53223 0.2 1 342 71 71 ILE CA C 66.4783 0.25 1 343 71 71 ILE CB C 38.7577 0.25 1 344 71 71 ILE N N 118.57736 0.2 1 345 72 72 ASP H H 9.17104 0.01 1 346 72 72 ASP C C 179.69888 0.2 1 347 72 72 ASP CA C 57.1847 0.25 1 348 72 72 ASP CB C 40.1197 0.25 1 349 72 72 ASP N N 118.65411 0.2 1 350 73 73 TYR H H 8.14551 0.01 1 351 73 73 TYR C C 179.06013 0.2 1 352 73 73 TYR CA C 63.0332 0.25 1 353 73 73 TYR CB C 38.7577 0.25 1 354 73 73 TYR N N 121.07901 0.2 1 355 74 74 ILE H H 8.091 0.01 1 356 74 74 ILE C C 179.15627 0.2 1 357 74 74 ILE CA C 62.873 0.25 1 358 74 74 ILE CB C 35.2325 0.25 1 359 74 74 ILE N N 120.67828 0.2 1 360 75 75 ASN H H 8.80655 0.01 1 361 75 75 ASN C C 177.82254 0.2 1 362 75 75 ASN CA C 56.2233 0.25 1 363 75 75 ASN CB C 38.9179 0.25 1 364 75 75 ASN N N 118.05426 0.2 1 365 76 76 GLY H H 7.72913 0.01 1 366 76 76 GLY C C 174.04451 0.2 1 367 76 76 GLY CA C 45.6478 0.25 1 368 76 76 GLY N N 104.43993 0.2 1 369 77 77 HIS H H 7.54657 0.01 1 370 77 77 HIS C C 174.05385 0.2 1 371 77 77 HIS CA C 56.704 0.25 1 372 77 77 HIS CB C 29.0635 0.25 1 373 77 77 HIS N N 117.82688 0.2 1 374 78 78 GLN H H 7.80539 0.01 1 375 78 78 GLN C C 174.69299 0.2 1 376 78 78 GLN CA C 55.9028 0.25 1 377 78 78 GLN CB C 30.2652 0.25 1 378 78 78 GLN N N 120.2328 0.2 1 379 79 79 ALA H H 8.05019 0.01 1 380 79 79 ALA CA C 54.1605 0.25 1 381 79 79 ALA CB C 20.5542 0.25 1 382 79 79 ALA N N 130.92906 0.2 1 stop_ save_