data_17355 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of meACP ; _BMRB_accession_number 17355 _BMRB_flat_file_name bmr17355.str _Entry_type original _Submission_date 2010-12-09 _Accession_date 2010-12-09 _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 Lim 'Jack Wee' . . 2 Yang Daiwen . . 3 Rong Kong . . 4 Murugan Elavazhagan . . 5 Ho Lawrence C.L. . 6 Liang Zhao-Xun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 449 "13C chemical shifts" 304 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-25 original author . stop_ _Original_release_date 2012-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of the acyl carrier protein domain from the highly reducing type I iterative polyketide synthase CalE8' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21674045 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lim 'Jack Wee' . . 2 Rong Kong . . 3 Murugan Elavazhagan . . 4 Ho Lawrence C.L. . 5 Liang Zhao-Xun . . 6 Yang Daiwen . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 6 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e20549 _Page_last e20549 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name meACP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label meACP $meACP 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_meACP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common meACP _Molecular_mass 11222.739 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MARADDTALPAATGALELVR HLVAERAELPVEVLRDDSRF LDDLHMSSITVGQLVNEAAR AMGLSAVAMPTNFATATVRE MAEALEAREREAPHLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ARG 4 ALA 5 ASP 6 ASP 7 THR 8 ALA 9 LEU 10 PRO 11 ALA 12 ALA 13 THR 14 GLY 15 ALA 16 LEU 17 GLU 18 LEU 19 VAL 20 ARG 21 HIS 22 LEU 23 VAL 24 ALA 25 GLU 26 ARG 27 ALA 28 GLU 29 LEU 30 PRO 31 VAL 32 GLU 33 VAL 34 LEU 35 ARG 36 ASP 37 ASP 38 SER 39 ARG 40 PHE 41 LEU 42 ASP 43 ASP 44 LEU 45 HIS 46 MET 47 SER 48 SER 49 ILE 50 THR 51 VAL 52 GLY 53 GLN 54 LEU 55 VAL 56 ASN 57 GLU 58 ALA 59 ALA 60 ARG 61 ALA 62 MET 63 GLY 64 LEU 65 SER 66 ALA 67 VAL 68 ALA 69 MET 70 PRO 71 THR 72 ASN 73 PHE 74 ALA 75 THR 76 ALA 77 THR 78 VAL 79 ARG 80 GLU 81 MET 82 ALA 83 GLU 84 ALA 85 LEU 86 GLU 87 ALA 88 ARG 89 GLU 90 ARG 91 GLU 92 ALA 93 PRO 94 HIS 95 LEU 96 GLU 97 HIS 98 HIS 99 HIS 100 HIS 101 HIS 102 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L9F "Nmr Solution Structure Of Meacp" 100.00 102 100.00 100.00 1.19e-62 GB AAM94794 "CalE8 [Micromonospora echinospora]" 91.18 1919 100.00 100.00 2.14e-49 GB ACG56282 "CalE8 [synthetic construct]" 91.18 1919 100.00 100.00 2.14e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $meACP 'Micromonospora echinospora' 1877 Bacteria . Micromonospora echinospora stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $meACP 'recombinant technology' . Escherichia coli BL21 DE3 pET26 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 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' $meACP 1 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRspy _Saveframe_category software _Name NMRspy _Version 20101110 loop_ _Vendor _Address _Electronic_address 'Zheng Yu' ; Department of Biological Sciences National University of Singapore 14 Science Drive 4 Singapore 117543 ; ; dbsydw@nus.edu.sg ZhengYuHome@gmail.com ; stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'XYZ4D extension' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_4D_timeshared15N-13C_edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D timeshared15N-13C edited NOESY' _Sample_label $sample_1 save_ save_3D_MQ-(H)CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D MQ-(H)CCH-TOCSY' _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 pH 6.85 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '4D timeshared15N-13C edited NOESY' '3D MQ-(H)CCH-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 meACP _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 CE C 16.980640 0.40 1 2 1 1 MET HE H 2.043000 0.03 1 3 3 3 ARG CA C 56.560310 0.40 1 4 3 3 ARG HA H 4.320679 0.03 1 5 4 4 ALA N N 125.797370 0.30 1 6 4 4 ALA H H 8.563372 0.03 1 7 4 4 ALA CA C 52.899692 0.40 1 8 4 4 ALA HA H 4.283413 0.03 1 9 4 4 ALA CB C 19.410952 0.40 1 10 4 4 ALA HB H 1.379823 0.03 1 11 5 5 ASP N N 118.416053 0.30 1 12 5 5 ASP H H 8.207668 0.03 1 13 5 5 ASP CA C 54.337330 0.40 1 14 5 5 ASP HA H 4.583657 0.03 1 15 5 5 ASP CB C 41.186334 0.40 1 16 5 5 ASP HB3 H 2.651545 0.03 2 17 6 6 ASP N N 120.631654 0.30 1 18 6 6 ASP H H 8.140127 0.03 1 19 6 6 ASP CA C 54.588665 0.40 1 20 6 6 ASP HA H 4.577952 0.03 1 21 6 6 ASP CB C 41.239347 0.40 1 22 6 6 ASP HB3 H 2.678736 0.03 2 23 7 7 THR N N 113.693458 0.30 1 24 7 7 THR H H 8.044816 0.03 1 25 7 7 THR CA C 62.391818 0.40 1 26 7 7 THR HA H 4.245380 0.03 1 27 7 7 THR CB C 69.720963 0.40 1 28 7 7 THR HB H 4.222372 0.03 1 29 7 7 THR CG2 C 21.770062 0.40 1 30 7 7 THR HG2 H 1.191575 0.03 1 31 8 8 ALA N N 126.413946 0.30 1 32 8 8 ALA H H 8.139397 0.03 1 33 8 8 ALA CA C 52.252946 0.40 1 34 8 8 ALA HA H 4.314404 0.03 1 35 8 8 ALA CB C 19.463966 0.40 1 36 8 8 ALA HB H 1.350540 0.03 1 37 9 9 LEU N N 122.921398 0.30 1 38 9 9 LEU H H 8.113116 0.03 1 39 9 9 LEU CA C 53.087912 0.40 1 40 9 9 LEU HA H 4.559127 0.03 1 41 9 9 LEU CB C 41.928525 0.40 1 42 9 9 LEU HB2 H 1.490340 0.03 2 43 9 9 LEU HB3 H 1.538788 0.03 2 44 9 9 LEU CG C 27.058180 0.40 1 45 9 9 LEU HG H 1.635004 0.03 1 46 9 9 LEU CD1 C 25.255713 0.40 2 47 9 9 LEU HD1 H 0.882011 0.03 2 48 9 9 LEU CD2 C 23.712425 0.40 2 49 9 9 LEU HD2 H 0.888518 0.03 2 50 10 10 PRO CA C 63.372571 0.40 1 51 10 10 PRO HA H 4.366696 0.03 1 52 10 10 PRO CB C 31.975201 0.40 1 53 10 10 PRO HB2 H 1.865085 0.03 2 54 10 10 PRO HB3 H 2.229032 0.03 2 55 10 10 PRO CG C 27.270234 0.40 1 56 10 10 PRO HG3 H 1.969667 0.03 2 57 10 10 PRO CD C 50.278000 0.40 1 58 10 10 PRO HD2 H 3.526000 0.03 2 59 10 10 PRO HD3 H 3.797800 0.03 2 60 11 11 ALA N N 124.349039 0.30 1 61 11 11 ALA H H 8.317352 0.03 1 62 11 11 ALA CA C 52.495925 0.40 1 63 11 11 ALA HA H 4.262113 0.03 1 64 11 11 ALA CB C 19.424205 0.40 1 65 11 11 ALA HB H 1.358906 0.03 1 66 12 12 ALA N N 123.290715 0.30 1 67 12 12 ALA H H 8.287310 0.03 1 68 12 12 ALA CA C 52.461199 0.40 1 69 12 12 ALA HA H 4.380008 0.03 1 70 12 12 ALA CB C 19.556740 0.40 1 71 12 12 ALA HB H 1.356815 0.03 1 72 13 13 THR N N 112.758250 0.30 1 73 13 13 THR H H 8.074339 0.03 1 74 13 13 THR CA C 62.073736 0.40 1 75 13 13 THR HA H 4.349962 0.03 1 76 13 13 THR CB C 70.069970 0.40 1 77 13 13 THR HB H 4.252352 0.03 1 78 13 13 THR CG2 C 21.849583 0.40 1 79 13 13 THR HG2 H 1.185300 0.03 1 80 14 14 GLY N N 110.774300 0.30 1 81 14 14 GLY H H 8.404826 0.03 1 82 14 14 GLY CA C 45.692499 0.40 1 83 14 14 GLY HA2 H 4.061000 0.03 2 84 14 14 GLY HA3 H 4.050857 0.03 2 85 15 15 ALA N N 124.126617 0.30 1 86 15 15 ALA H H 8.865772 0.03 1 87 15 15 ALA CA C 55.367501 0.40 1 88 15 15 ALA HA H 4.136614 0.03 1 89 15 15 ALA CB C 20.100130 0.40 1 90 15 15 ALA HB H 1.455122 0.03 1 91 16 16 LEU N N 118.012701 0.30 1 92 16 16 LEU H H 8.414279 0.03 1 93 16 16 LEU CA C 58.820019 0.40 1 94 16 16 LEU HA H 3.869929 0.03 1 95 16 16 LEU CB C 41.332121 0.40 1 96 16 16 LEU HB2 H 1.432114 0.03 2 97 16 16 LEU HB3 H 1.766778 0.03 2 98 16 16 LEU CG C 27.058180 0.40 1 99 16 16 LEU HG H 1.375640 0.03 1 100 16 16 LEU CD1 C 25.785850 0.40 2 101 16 16 LEU HD1 H 0.882000 0.03 2 102 16 16 LEU CD2 C 23.112000 0.40 2 103 16 16 LEU HD2 H 0.798340 0.03 2 104 17 17 GLU N N 117.730050 0.30 1 105 17 17 GLU H H 8.088355 0.03 1 106 17 17 GLU CA C 59.909009 0.40 1 107 17 17 GLU HA H 3.977649 0.03 1 108 17 17 GLU CB C 29.211862 0.40 1 109 17 17 GLU HB3 H 1.981172 0.03 2 110 17 17 GLU CG C 36.738816 0.40 1 111 17 17 GLU HG3 H 2.298683 0.03 2 112 18 18 LEU N N 121.355131 0.30 1 113 18 18 LEU H H 7.767360 0.03 1 114 18 18 LEU CA C 58.468803 0.40 1 115 18 18 LEU HA H 4.164503 0.03 1 116 18 18 LEU CB C 42.459350 0.40 1 117 18 18 LEU HB2 H 1.673433 0.03 2 118 18 18 LEU HB3 H 1.862993 0.03 2 119 18 18 LEU CG C 27.270234 0.40 1 120 18 18 LEU HG H 1.536696 0.03 1 121 18 18 LEU CD1 C 26.032480 0.40 2 122 18 18 LEU HD1 H 0.913840 0.03 2 123 18 18 LEU CD2 C 24.066180 0.40 2 124 18 18 LEU HD2 H 0.867500 0.03 2 125 19 19 VAL N N 118.521856 0.30 1 126 19 19 VAL H H 8.661159 0.03 1 127 19 19 VAL CA C 67.958257 0.40 1 128 19 19 VAL HA H 3.424060 0.03 1 129 19 19 VAL CB C 31.922188 0.40 1 130 19 19 VAL HB H 2.160007 0.03 1 131 19 19 VAL CG2 C 24.148250 0.40 2 132 19 19 VAL HG2 H 0.915880 0.03 2 133 19 19 VAL CG1 C 22.962870 0.40 2 134 19 19 VAL HG1 H 1.068167 0.03 2 135 20 20 ARG N N 117.958646 0.30 1 136 20 20 ARG H H 8.704541 0.03 1 137 20 20 ARG CA C 60.993581 0.40 1 138 20 20 ARG HA H 3.576053 0.03 1 139 20 20 ARG CB C 30.702872 0.40 1 140 20 20 ARG HB2 H 1.635160 0.03 2 141 20 20 ARG HB3 H 1.743770 0.03 2 142 20 20 ARG CG C 27.727034 0.40 1 143 20 20 ARG HG2 H 1.427658 0.03 2 144 20 20 ARG HG3 H 1.719779 0.03 2 145 20 20 ARG CD C 43.982402 0.40 1 146 20 20 ARG HD2 H 2.990391 0.03 2 147 20 20 ARG HD3 H 3.290458 0.03 2 148 21 21 HIS N N 115.245270 0.30 1 149 21 21 HIS H H 7.811476 0.03 1 150 21 21 HIS CA C 60.536338 0.40 1 151 21 21 HIS HA H 4.143587 0.03 1 152 21 21 HIS CB C 29.099207 0.40 1 153 21 21 HIS HB3 H 3.316689 0.03 2 154 21 21 HIS CD2 C 120.412200 0.40 1 155 21 21 HIS HD2 H 7.155810 0.03 1 156 21 21 HIS CE1 C 136.399000 0.40 1 157 21 21 HIS HE1 H 8.462140 0.03 1 158 22 22 LEU N N 119.883664 0.30 1 159 22 22 LEU H H 8.301448 0.03 1 160 22 22 LEU CA C 58.163974 0.40 1 161 22 22 LEU HA H 4.078048 0.03 1 162 22 22 LEU CB C 42.889399 0.40 1 163 22 22 LEU HB2 H 1.434206 0.03 2 164 22 22 LEU HB3 H 1.886002 0.03 2 165 22 22 LEU CG C 26.793111 0.40 1 166 22 22 LEU HG H 1.879727 0.03 1 167 22 22 LEU CD1 C 25.485440 0.40 2 168 22 22 LEU HD1 H 0.822050 0.03 2 169 22 22 LEU CD2 C 23.214686 0.40 2 170 22 22 LEU HD2 H 0.856911 0.03 2 171 23 23 VAL N N 119.390855 0.30 1 172 23 23 VAL H H 8.896866 0.03 1 173 23 23 VAL CA C 67.178661 0.40 1 174 23 23 VAL HA H 3.428592 0.03 1 175 23 23 VAL CB C 31.365544 0.40 1 176 23 23 VAL HB H 2.136999 0.03 1 177 23 23 VAL CG2 C 25.083419 0.40 2 178 23 23 VAL HG2 H 1.187391 0.03 2 179 23 23 VAL CG1 C 23.433367 0.40 2 180 23 23 VAL HG1 H 0.858316 0.03 2 181 24 24 ALA N N 121.610376 0.30 1 182 24 24 ALA H H 8.276349 0.03 1 183 24 24 ALA CA C 55.944155 0.40 1 184 24 24 ALA HA H 3.851467 0.03 1 185 24 24 ALA CB C 18.041760 0.40 1 186 24 24 ALA HB H 1.528381 0.03 1 187 25 25 GLU N N 114.821640 0.30 1 188 25 25 GLU H H 7.693008 0.03 1 189 25 25 GLU CA C 59.255173 0.40 1 190 25 25 GLU HA H 4.041793 0.03 1 191 25 25 GLU CB C 29.951354 0.40 1 192 25 25 GLU HB3 H 2.057040 0.03 2 193 25 25 GLU CG C 36.494620 0.40 1 194 25 25 GLU HG3 H 2.245765 0.03 2 195 26 26 ARG N N 118.509809 0.30 1 196 26 26 ARG H H 7.782715 0.03 1 197 26 26 ARG CA C 57.090447 0.40 1 198 26 26 ARG HA H 4.251655 0.03 1 199 26 26 ARG CB C 30.079961 0.40 1 200 26 26 ARG HB3 H 1.906918 0.03 2 201 26 26 ARG CG C 27.256981 0.40 1 202 26 26 ARG HG3 H 1.704028 0.03 2 203 26 26 ARG CD C 42.246608 0.40 1 204 26 26 ARG HD3 H 3.228839 0.03 2 205 27 27 ALA N N 120.375150 0.30 1 206 27 27 ALA H H 8.637786 0.03 1 207 27 27 ALA CA C 52.133660 0.40 1 208 27 27 ALA HA H 4.341600 0.03 1 209 27 27 ALA CB C 19.282835 0.40 1 210 27 27 ALA HB H 1.393767 0.03 1 211 28 28 GLU N N 115.493527 0.30 1 212 28 28 GLU H H 7.733965 0.03 1 213 28 28 GLU CA C 56.940241 0.40 1 214 28 28 GLU HA H 3.873067 0.03 1 215 28 28 GLU CB C 27.058180 0.40 1 216 28 28 GLU HB3 H 2.136999 0.03 2 217 28 28 GLU CG C 37.117531 0.40 1 218 28 28 GLU HG3 H 2.172557 0.03 2 219 29 29 LEU N N 119.978182 0.30 1 220 29 29 LEU H H 8.075091 0.03 1 221 29 29 LEU CA C 51.497500 0.40 1 222 29 29 LEU HA H 4.897974 0.03 1 223 29 29 LEU CB C 45.347910 0.40 1 224 29 29 LEU HB3 H 1.237591 0.03 2 225 29 29 LEU CG C 26.024412 0.40 1 226 29 29 LEU HG H 1.534605 0.03 1 227 29 29 LEU CD1 C 25.689760 0.40 2 228 29 29 LEU HD1 H 0.782130 0.03 2 229 29 29 LEU CD2 C 23.956878 0.40 2 230 29 29 LEU HD2 H 0.865278 0.03 2 231 30 30 PRO CA C 62.524352 0.40 1 232 30 30 PRO HA H 4.460820 0.03 1 233 30 30 PRO CB C 32.014962 0.40 1 234 30 30 PRO HB2 H 1.889000 0.03 2 235 30 30 PRO HB3 H 2.379630 0.03 2 236 30 30 PRO CG C 27.738002 0.40 1 237 30 30 PRO HG3 H 1.997920 0.03 2 238 30 30 PRO CD C 50.354000 0.40 1 239 30 30 PRO HD2 H 3.469000 0.03 2 240 30 30 PRO HD3 H 3.860560 0.03 2 241 31 31 VAL N N 123.773086 0.30 1 242 31 31 VAL H H 8.432382 0.03 1 243 31 31 VAL CA C 65.493120 0.40 1 244 31 31 VAL HA H 3.540495 0.03 1 245 31 31 VAL CB C 31.864756 0.40 1 246 31 31 VAL HB H 1.948750 0.03 1 247 31 31 VAL CG2 C 21.624540 0.40 2 248 31 31 VAL HG2 H 0.744840 0.03 2 249 31 31 VAL CG1 C 20.603760 0.40 2 250 31 31 VAL HG1 H 0.848544 0.03 2 251 32 32 GLU N N 117.215432 0.30 1 252 32 32 GLU H H 8.971280 0.03 1 253 32 32 GLU CA C 59.131475 0.40 1 254 32 32 GLU HA H 4.052948 0.03 1 255 32 32 GLU CB C 28.781125 0.40 1 256 32 32 GLU HB3 H 1.982217 0.03 2 257 32 32 GLU CG C 36.666915 0.40 1 258 32 32 GLU HG3 H 2.270865 0.03 2 259 33 33 VAL N N 113.610695 0.30 1 260 33 33 VAL H H 7.470198 0.03 1 261 33 33 VAL CA C 61.795414 0.40 1 262 33 33 VAL HA H 4.214005 0.03 1 263 33 33 VAL CB C 32.094482 0.40 1 264 33 33 VAL HB H 2.258315 0.03 1 265 33 33 VAL CG2 C 21.550552 0.40 2 266 33 33 VAL HG2 H 0.868789 0.03 2 267 33 33 VAL CG1 C 20.935096 0.40 2 268 33 33 VAL HG1 H 0.951035 0.03 2 269 34 34 LEU N N 123.532706 0.30 1 270 34 34 LEU H H 7.300316 0.03 1 271 34 34 LEU CA C 54.877124 0.40 1 272 34 34 LEU HA H 4.113606 0.03 1 273 34 34 LEU CB C 42.590087 0.40 1 274 34 34 LEU HB2 H 1.390360 0.03 2 275 34 34 LEU HB3 H 1.670168 0.03 2 276 34 34 LEU CG C 26.913397 0.40 1 277 34 34 LEU HG H 1.529694 0.03 1 278 34 34 LEU CD1 C 26.700840 0.40 2 279 34 34 LEU HD1 H 0.796900 0.03 2 280 34 34 LEU CD2 C 25.494280 0.40 2 281 34 34 LEU HD2 H 0.819260 0.03 2 282 35 35 ARG N N 125.820130 0.30 1 283 35 35 ARG H H 8.414667 0.03 1 284 35 35 ARG CA C 54.618682 0.40 1 285 35 35 ARG HA H 4.577952 0.03 1 286 35 35 ARG CB C 31.908651 0.40 1 287 35 35 ARG HB2 H 1.839985 0.03 2 288 35 35 ARG HB3 H 1.956089 0.03 2 289 35 35 ARG CG C 27.376262 0.40 1 290 35 35 ARG HG3 H 1.571209 0.03 2 291 35 35 ARG CD C 43.571950 0.40 1 292 35 35 ARG HD3 H 3.174456 0.03 2 293 36 36 ASP N N 123.211065 0.30 1 294 36 36 ASP H H 8.879645 0.03 1 295 36 36 ASP CA C 57.258323 0.40 1 296 36 36 ASP HA H 4.156136 0.03 1 297 36 36 ASP CB C 40.399963 0.40 1 298 36 36 ASP HB2 H 2.465000 0.03 2 299 36 36 ASP HB3 H 2.551146 0.03 2 300 37 37 ASP N N 112.389960 0.30 1 301 37 37 ASP H H 7.800197 0.03 1 302 37 37 ASP CA C 52.650548 0.40 1 303 37 37 ASP HA H 4.613510 0.03 1 304 37 37 ASP CB C 40.099552 0.40 1 305 37 37 ASP HB3 H 2.827243 0.03 2 306 38 38 SER N N 116.533961 0.30 1 307 38 38 SER H H 7.375640 0.03 1 308 38 38 SER CA C 61.185756 0.40 1 309 38 38 SER HA H 4.147073 0.03 1 310 38 38 SER CB C 63.945924 0.40 1 311 38 38 SER HB2 H 3.429637 0.03 2 312 38 38 SER HB3 H 3.718423 0.03 2 313 39 39 ARG N N 124.337200 0.30 1 314 39 39 ARG H H 10.095100 0.03 1 315 39 39 ARG CA C 55.049419 0.40 1 316 39 39 ARG HA H 4.521478 0.03 1 317 39 39 ARG CB C 30.722752 0.40 1 318 39 39 ARG HB2 H 1.597354 0.03 2 319 39 39 ARG HB3 H 2.125286 0.03 2 320 39 39 ARG CG C 27.103720 0.40 1 321 39 39 ARG HG2 H 1.515712 0.03 2 322 39 39 ARG HG3 H 1.777836 0.03 2 323 39 39 ARG CD C 43.624964 0.40 1 324 39 39 ARG HD3 H 3.207923 0.03 2 325 40 40 PHE N N 122.834465 0.30 1 326 40 40 PHE H H 7.497741 0.03 1 327 40 40 PHE CA C 62.868941 0.40 1 328 40 40 PHE HA H 3.916294 0.03 1 329 40 40 PHE CB C 39.662189 0.40 1 330 40 40 PHE HB3 H 2.981000 0.03 2 331 40 40 PHE CD1 C 132.290000 0.40 3 332 40 40 PHE HD1 H 7.303370 0.03 3 333 40 40 PHE CE1 C 130.992600 0.40 3 334 40 40 PHE HE1 H 7.099420 0.03 3 335 40 40 PHE CZ C 129.161980 0.40 1 336 40 40 PHE HZ H 7.087040 0.03 1 337 41 41 LEU N N 117.682117 0.30 1 338 41 41 LEU H H 8.618651 0.03 1 339 41 41 LEU CA C 58.110961 0.40 1 340 41 41 LEU HA H 4.519386 0.03 1 341 41 41 LEU CB C 41.086933 0.40 1 342 41 41 LEU HB2 H 1.639187 0.03 2 343 41 41 LEU HB3 H 1.852535 0.03 2 344 41 41 LEU CG C 28.131707 0.40 1 345 41 41 LEU HG H 1.628729 0.03 1 346 41 41 LEU CD1 C 25.335234 0.40 2 347 41 41 LEU HD1 H 0.905019 0.03 2 348 41 41 LEU CD2 C 23.956878 0.40 2 349 41 41 LEU HD2 H 0.865278 0.03 2 350 42 42 ASP N N 114.800397 0.30 1 351 42 42 ASP H H 8.239309 0.03 1 352 42 42 ASP CA C 57.713358 0.40 1 353 42 42 ASP HA H 4.184722 0.03 1 354 42 42 ASP CB C 41.206469 0.40 1 355 42 42 ASP HB2 H 2.187199 0.03 2 356 42 42 ASP HB3 H 2.575752 0.03 2 357 43 43 ASP N N 111.124885 0.30 1 358 43 43 ASP H H 7.354749 0.03 1 359 43 43 ASP CA C 56.105189 0.40 1 360 43 43 ASP HA H 4.914707 0.03 1 361 43 43 ASP CB C 41.703217 0.40 1 362 43 43 ASP HB2 H 2.634811 0.03 2 363 43 43 ASP HB3 H 3.036408 0.03 2 364 44 44 LEU N N 114.923599 0.30 1 365 44 44 LEU H H 7.171743 0.03 1 366 44 44 LEU CA C 54.479521 0.40 1 367 44 44 LEU HA H 4.272571 0.03 1 368 44 44 LEU CB C 41.671356 0.40 1 369 44 44 LEU HB2 H 1.489128 0.03 2 370 44 44 LEU HB3 H 2.303469 0.03 2 371 44 44 LEU CG C 26.818361 0.40 1 372 44 44 LEU HG H 1.252542 0.03 1 373 44 44 LEU CD1 C 25.859430 0.40 2 374 44 44 LEU HD1 H 0.541163 0.03 2 375 44 44 LEU CD2 C 22.419480 0.40 2 376 44 44 LEU HD2 H 0.601730 0.03 2 377 45 45 HIS N N 114.429251 0.30 1 378 45 45 HIS H H 7.307758 0.03 1 379 45 45 HIS CA C 56.189214 0.40 1 380 45 45 HIS HA H 4.581438 0.03 1 381 45 45 HIS CB C 26.073095 0.40 1 382 45 45 HIS HB3 H 3.372138 0.03 2 383 45 45 HIS CD2 C 119.759320 0.40 1 384 45 45 HIS HD2 H 7.143500 0.03 1 385 45 45 HIS CE1 C 137.830300 0.40 1 386 45 45 HIS HE1 H 7.994000 0.03 1 387 46 46 MET N N 118.597093 0.30 1 388 46 46 MET H H 8.617628 0.03 1 389 46 46 MET CA C 55.645823 0.40 1 390 46 46 MET HA H 4.613510 0.03 1 391 46 46 MET CB C 35.500613 0.40 1 392 46 46 MET HB2 H 1.681020 0.03 2 393 46 46 MET HB3 H 1.936201 0.03 2 394 46 46 MET CG C 33.402059 0.40 1 395 46 46 MET HG2 H 2.539030 0.03 2 396 46 46 MET HG3 H 2.676644 0.03 2 397 46 46 MET CE C 18.386000 0.40 1 398 46 46 MET HE H 2.019200 0.03 1 399 47 47 SER N N 116.109642 0.30 1 400 47 47 SER H H 8.446437 0.03 1 401 47 47 SER CA C 56.696386 0.40 1 402 47 47 SER HA H 4.559218 0.03 1 403 47 47 SER CB C 65.888039 0.40 1 404 47 47 SER HB2 H 4.019360 0.03 2 405 47 47 SER HB3 H 4.319285 0.03 2 406 48 48 SER N N 116.755643 0.30 1 407 48 48 SER H H 8.948121 0.03 1 408 48 48 SER CA C 62.259689 0.40 1 409 48 48 SER HA H 3.700843 0.03 1 410 48 48 SER CB C 62.289100 0.40 1 411 48 48 SER HB3 H 3.706000 0.03 2 412 49 49 ILE N N 122.227119 0.30 1 413 49 49 ILE H H 7.595237 0.03 1 414 49 49 ILE CA C 64.214809 0.40 1 415 49 49 ILE HA H 3.806110 0.03 1 416 49 49 ILE CB C 38.058525 0.40 1 417 49 49 ILE HB H 1.737495 0.03 1 418 49 49 ILE CG1 C 28.702000 0.40 1 419 49 49 ILE HG12 H 1.203687 0.03 2 420 49 49 ILE HG13 H 1.547155 0.03 2 421 49 49 ILE CD1 C 12.532423 0.40 1 422 49 49 ILE HD1 H 0.823445 0.03 1 423 49 49 ILE CG2 C 17.290403 0.40 1 424 49 49 ILE HG2 H 0.850636 0.03 1 425 50 50 THR N N 120.233216 0.30 1 426 50 50 THR H H 7.538576 0.03 1 427 50 50 THR CA C 66.427487 0.40 1 428 50 50 THR HA H 3.878296 0.03 1 429 50 50 THR CB C 68.223326 0.40 1 430 50 50 THR HB H 4.239802 0.03 1 431 50 50 THR CG2 C 22.715905 0.40 1 432 50 50 THR HG2 H 1.255836 0.03 1 433 51 51 VAL N N 121.319653 0.30 1 434 51 51 VAL H H 8.177988 0.03 1 435 51 51 VAL CA C 67.439695 0.40 1 436 51 51 VAL HA H 3.090306 0.03 1 437 51 51 VAL CB C 31.087222 0.40 1 438 51 51 VAL HB H 1.662195 0.03 1 439 51 51 VAL CG2 C 24.011120 0.40 2 440 51 51 VAL HG2 H 0.590710 0.03 2 441 51 51 VAL CG1 C 21.259162 0.40 2 442 51 51 VAL HG1 H 0.079588 0.03 2 443 52 52 GLY N N 105.968000 0.30 1 444 52 52 GLY H H 8.004360 0.03 1 445 52 52 GLY CA C 47.339219 0.40 1 446 52 52 GLY HA2 H 3.675258 0.03 2 447 52 52 GLY HA3 H 3.841237 0.03 2 448 53 53 GLN N N 120.485566 0.30 1 449 53 53 GLN H H 7.674960 0.03 1 450 53 53 GLN CA C 58.919420 0.40 1 451 53 53 GLN HA H 4.086415 0.03 1 452 53 53 GLN CB C 27.866639 0.40 1 453 53 53 GLN HB2 H 2.093075 0.03 2 454 53 53 GLN HB3 H 2.333614 0.03 2 455 53 53 GLN CG C 33.918400 0.40 1 456 53 53 GLN HG2 H 2.377120 0.03 2 457 53 53 GLN HG3 H 2.522919 0.03 2 458 53 53 GLN NE2 N 111.030300 0.30 1 459 53 53 GLN HE21 H 7.430680 0.03 2 460 53 53 GLN HE22 H 6.818000 0.03 2 461 54 54 LEU N N 121.901199 0.30 1 462 54 54 LEU H H 8.038327 0.03 1 463 54 54 LEU CA C 58.660678 0.40 1 464 54 54 LEU HA H 4.049493 0.03 1 465 54 54 LEU CB C 42.425529 0.40 1 466 54 54 LEU HB2 H 1.413289 0.03 2 467 54 54 LEU HB3 H 1.819069 0.03 2 468 54 54 LEU CG C 26.912392 0.40 1 469 54 54 LEU HG H 1.800244 0.03 1 470 54 54 LEU CD1 C 25.024082 0.40 2 471 54 54 LEU HD1 H 0.755449 0.03 2 472 54 54 LEU CD2 C 26.865875 0.40 2 473 54 54 LEU HD2 H 0.761926 0.03 2 474 55 55 VAL N N 119.226222 0.30 1 475 55 55 VAL H H 8.374862 0.03 1 476 55 55 VAL CA C 66.871480 0.40 1 477 55 55 VAL HA H 3.542590 0.03 1 478 55 55 VAL CB C 31.392050 0.40 1 479 55 55 VAL HB H 2.049150 0.03 1 480 55 55 VAL CG2 C 23.400234 0.40 2 481 55 55 VAL HG2 H 0.923840 0.03 2 482 55 55 VAL CG1 C 21.479891 0.40 2 483 55 55 VAL HG1 H 0.915480 0.03 2 484 56 56 ASN N N 117.986725 0.30 1 485 56 56 ASN H H 7.520701 0.03 1 486 56 56 ASN CA C 56.557479 0.40 1 487 56 56 ASN HA H 4.472597 0.03 1 488 56 56 ASN CB C 38.509141 0.40 1 489 56 56 ASN HB3 H 2.869076 0.03 2 490 56 56 ASN ND2 N 111.672370 0.30 1 491 56 56 ASN HD21 H 7.503430 0.03 2 492 56 56 ASN HD22 H 6.818110 0.03 2 493 57 57 GLU N N 121.765031 0.30 1 494 57 57 GLU H H 8.224867 0.03 1 495 57 57 GLU CA C 59.495944 0.40 1 496 57 57 GLU HA H 4.069682 0.03 1 497 57 57 GLU CB C 29.394710 0.40 1 498 57 57 GLU HB3 H 2.110669 0.03 2 499 57 57 GLU CG C 36.415100 0.40 1 500 57 57 GLU HG3 H 2.318025 0.03 2 501 58 58 ALA N N 123.778902 0.30 1 502 58 58 ALA H H 8.658829 0.03 1 503 58 58 ALA CA C 55.226706 0.40 1 504 58 58 ALA HA H 3.874376 0.03 1 505 58 58 ALA CB C 18.387896 0.40 1 506 58 58 ALA HB H 1.325169 0.03 1 507 59 59 ALA N N 118.655634 0.30 1 508 59 59 ALA H H 8.536644 0.03 1 509 59 59 ALA CA C 55.871130 0.40 1 510 59 59 ALA HA H 3.818680 0.03 1 511 59 59 ALA CB C 18.151880 0.40 1 512 59 59 ALA HB H 1.367270 0.03 1 513 60 60 ARG N N 117.700508 0.30 1 514 60 60 ARG H H 7.922809 0.03 1 515 60 60 ARG CA C 59.608598 0.40 1 516 60 60 ARG HA H 4.096176 0.03 1 517 60 60 ARG CB C 29.973934 0.40 1 518 60 60 ARG HB3 H 1.940384 0.03 2 519 60 60 ARG CG C 27.409203 0.40 1 520 60 60 ARG HG2 H 1.599166 0.03 2 521 60 60 ARG HG3 H 1.757334 0.03 2 522 60 60 ARG CD C 43.386402 0.40 1 523 60 60 ARG HD3 H 3.245573 0.03 2 524 61 61 ALA N N 123.270579 0.30 1 525 61 61 ALA H H 8.044387 0.03 1 526 61 61 ALA CA C 54.911912 0.40 1 527 61 61 ALA HA H 4.137130 0.03 1 528 61 61 ALA CB C 18.304000 0.40 1 529 61 61 ALA HB H 1.553040 0.03 1 530 62 62 MET N N 114.725025 0.30 1 531 62 62 MET H H 7.710112 0.03 1 532 62 62 MET CA C 56.392433 0.40 1 533 62 62 MET HA H 4.296974 0.03 1 534 62 62 MET CB C 34.826533 0.40 1 535 62 62 MET HB2 H 1.927800 0.03 2 536 62 62 MET HB3 H 2.322827 0.03 2 537 62 62 MET CG C 32.677633 0.40 1 538 62 62 MET HG2 H 2.477960 0.03 2 539 62 62 MET HG3 H 2.584612 0.03 2 540 62 62 MET CE C 16.420000 0.40 1 541 62 62 MET HE H 1.934000 0.03 1 542 63 63 GLY N N 108.268078 0.30 1 543 63 63 GLY H H 7.846155 0.03 1 544 63 63 GLY CA C 46.079113 0.40 1 545 63 63 GLY HA2 H 3.822867 0.03 2 546 63 63 GLY HA3 H 4.031705 0.03 2 547 64 64 LEU N N 119.547200 0.30 1 548 64 64 LEU H H 8.183408 0.03 1 549 64 64 LEU CA C 53.604795 0.40 1 550 64 64 LEU HA H 4.525661 0.03 1 551 64 64 LEU CB C 43.784005 0.40 1 552 64 64 LEU HB2 H 1.473340 0.03 2 553 64 64 LEU HB3 H 1.551340 0.03 2 554 64 64 LEU CG C 26.528042 0.40 1 555 64 64 LEU HG H 1.572254 0.03 1 556 64 64 LEU CD1 C 26.103930 0.40 2 557 64 64 LEU HD1 H 0.890380 0.03 2 558 64 64 LEU CD2 C 23.135170 0.40 2 559 64 64 LEU HD2 H 0.781610 0.03 2 560 65 65 SER N N 115.418000 0.30 1 561 65 65 SER H H 8.302318 0.03 1 562 65 65 SER CA C 58.318598 0.40 1 563 65 65 SER HA H 4.327652 0.03 1 564 65 65 SER CB C 64.181031 0.40 1 565 65 65 SER HB3 H 3.837509 0.03 2 566 66 66 ALA N N 124.266439 0.30 1 567 66 66 ALA H H 8.262368 0.03 1 568 66 66 ALA CA C 52.624042 0.40 1 569 66 66 ALA HA H 4.211910 0.03 1 570 66 66 ALA CB C 19.309000 0.40 1 571 66 66 ALA HB H 1.330880 0.03 1 572 67 67 VAL N N 118.372948 0.30 1 573 67 67 VAL H H 7.948550 0.03 1 574 67 67 VAL CA C 62.010150 0.40 1 575 67 67 VAL HA H 4.048676 0.03 1 576 67 67 VAL CB C 33.494954 0.40 1 577 67 67 VAL HB H 1.937620 0.03 1 578 67 67 VAL CG2 C 21.227860 0.40 2 579 67 67 VAL HG2 H 0.801400 0.03 2 580 67 67 VAL CG1 C 21.216370 0.40 2 581 67 67 VAL HG1 H 0.868130 0.03 2 582 68 68 ALA N N 127.695900 0.30 1 583 68 68 ALA H H 8.318719 0.03 1 584 68 68 ALA CA C 52.070468 0.40 1 585 68 68 ALA HA H 4.308035 0.03 1 586 68 68 ALA CB C 19.220430 0.40 1 587 68 68 ALA HB H 1.302170 0.03 1 588 69 69 MET N N 120.285434 0.30 1 589 69 69 MET H H 8.223591 0.03 1 590 69 69 MET CA C 53.003690 0.40 1 591 69 69 MET HA H 4.663710 0.03 1 592 69 69 MET CB C 32.677633 0.40 1 593 69 69 MET HB2 H 2.500950 0.03 2 594 69 69 MET HB3 H 1.919468 0.03 2 595 69 69 MET CG C 32.227020 0.40 1 596 69 69 MET HG2 H 1.899400 0.03 2 597 69 69 MET HG3 H 2.505130 0.03 2 598 69 69 MET CE C 17.593580 0.40 1 599 69 69 MET HE H 1.952640 0.03 1 600 70 70 PRO CA C 63.452092 0.40 1 601 70 70 PRO HA H 4.446178 0.03 1 602 70 70 PRO CB C 32.012100 0.40 1 603 70 70 PRO HB2 H 1.844770 0.03 2 604 70 70 PRO HB3 H 2.250060 0.03 2 605 70 70 PRO CG C 27.456030 0.40 1 606 70 70 PRO HG2 H 1.896340 0.03 2 607 70 70 PRO HG3 H 1.941350 0.03 2 608 70 70 PRO CD C 50.143000 0.40 1 609 70 70 PRO HD2 H 3.614000 0.03 2 610 70 70 PRO HD3 H 3.780000 0.03 2 611 71 71 THR N N 112.662586 0.30 1 612 71 71 THR H H 7.956871 0.03 1 613 71 71 THR CA C 62.868941 0.40 1 614 71 71 THR HA H 4.073865 0.03 1 615 71 71 THR CB C 69.515665 0.40 1 616 71 71 THR HB H 4.045717 0.03 1 617 71 71 THR CG2 C 22.021880 0.40 1 618 71 71 THR HG2 H 1.074440 0.03 1 619 72 72 ASN N N 120.053701 0.30 1 620 72 72 ASN H H 8.227418 0.03 1 621 72 72 ASN CA C 52.855920 0.40 1 622 72 72 ASN HA H 4.695160 0.03 1 623 72 72 ASN CB C 38.164552 0.40 1 624 72 72 ASN HB3 H 2.802143 0.03 2 625 72 72 ASN ND2 N 112.075710 0.30 1 626 72 72 ASN HD21 H 7.500640 0.03 2 627 72 72 ASN HD22 H 6.859240 0.03 2 628 73 73 PHE N N 121.569622 0.30 1 629 73 73 PHE H H 8.331020 0.03 1 630 73 73 PHE CA C 59.608598 0.40 1 631 73 73 PHE HA H 4.341596 0.03 1 632 73 73 PHE CB C 38.999518 0.40 1 633 73 73 PHE HB2 H 3.108000 0.03 2 634 73 73 PHE HB3 H 2.946300 0.03 2 635 73 73 PHE CD1 C 131.679860 0.40 3 636 73 73 PHE HD1 H 7.088210 0.03 3 637 73 73 PHE CE1 C 131.527260 0.40 3 638 73 73 PHE HE1 H 7.178570 0.03 3 639 73 73 PHE CZ C 129.913230 0.40 1 640 73 73 PHE HZ H 7.151650 0.03 1 641 74 74 ALA N N 121.046844 0.30 1 642 74 74 ALA H H 8.163179 0.03 1 643 74 74 ALA CA C 54.704830 0.40 1 644 74 74 ALA HA H 4.073865 0.03 1 645 74 74 ALA CB C 19.159140 0.40 1 646 74 74 ALA HB H 1.425839 0.03 1 647 75 75 THR N N 104.824040 0.30 1 648 75 75 THR H H 7.581342 0.03 1 649 75 75 THR CA C 60.668872 0.40 1 650 75 75 THR HA H 4.475461 0.03 1 651 75 75 THR CB C 69.542581 0.40 1 652 75 75 THR HB H 4.477404 0.03 1 653 75 75 THR CG2 C 21.552730 0.40 1 654 75 75 THR HG2 H 1.077380 0.03 1 655 76 76 ALA N N 124.547667 0.30 1 656 76 76 ALA H H 7.688634 0.03 1 657 76 76 ALA CA C 52.928870 0.40 1 658 76 76 ALA HA H 4.713909 0.03 1 659 76 76 ALA CB C 20.661192 0.40 1 660 76 76 ALA HB H 1.626640 0.03 1 661 77 77 THR N N 108.653600 0.30 1 662 77 77 THR H H 7.495300 0.03 1 663 77 77 THR CA C 58.846540 0.40 1 664 77 77 THR HA H 5.016501 0.03 1 665 77 77 THR CB C 73.368509 0.40 1 666 77 77 THR HB H 4.326663 0.03 1 667 77 77 THR CG2 C 22.391131 0.40 1 668 77 77 THR HG2 H 1.064110 0.03 1 669 78 78 VAL N N 120.107497 0.30 1 670 78 78 VAL H H 7.373299 0.03 1 671 78 78 VAL CA C 67.445792 0.40 1 672 78 78 VAL HA H 3.418482 0.03 1 673 78 78 VAL CB C 31.948694 0.40 1 674 78 78 VAL HB H 2.233215 0.03 1 675 78 78 VAL CG2 C 21.200160 0.40 2 676 78 78 VAL HG2 H 0.798340 0.03 2 677 78 78 VAL CG1 C 23.023914 0.40 2 678 78 78 VAL HG1 H 0.689580 0.03 2 679 79 79 ARG N N 117.131133 0.30 1 680 79 79 ARG H H 8.518009 0.03 1 681 79 79 ARG CA C 59.565674 0.40 1 682 79 79 ARG HA H 3.877479 0.03 1 683 79 79 ARG CB C 30.174265 0.40 1 684 79 79 ARG HB3 H 1.707514 0.03 2 685 79 79 ARG CG C 27.005166 0.40 1 686 79 79 ARG HG3 H 1.542971 0.03 2 687 79 79 ARG CD C 43.562010 0.40 1 688 79 79 ARG HD3 H 3.155370 0.03 2 689 80 80 GLU N N 118.542108 0.30 1 690 80 80 GLU H H 7.847180 0.03 1 691 80 80 GLU CA C 59.426954 0.40 1 692 80 80 GLU HA H 4.032742 0.03 1 693 80 80 GLU CB C 30.205869 0.40 1 694 80 80 GLU HB2 H 2.059608 0.03 2 695 80 80 GLU HB3 H 2.281323 0.03 2 696 80 80 GLU CG C 37.541641 0.40 1 697 80 80 GLU HG2 H 2.280830 0.03 2 698 80 80 GLU HG3 H 2.325248 0.03 2 699 81 81 MET N N 119.629546 0.30 1 700 81 81 MET H H 8.210607 0.03 1 701 81 81 MET CA C 59.025447 0.40 1 702 81 81 MET HA H 4.157531 0.03 1 703 81 81 MET CB C 32.916195 0.40 1 704 81 81 MET HB3 H 2.279231 0.03 2 705 81 81 MET CG C 32.381940 0.40 1 706 81 81 MET HG2 H 2.232460 0.03 2 707 81 81 MET HG3 H 2.284460 0.03 2 708 81 81 MET CE C 18.796000 0.40 1 709 81 81 MET HE H 1.651000 0.03 1 710 82 82 ALA N N 120.463372 0.30 1 711 82 82 ALA H H 7.977755 0.03 1 712 82 82 ALA CA C 56.003666 0.40 1 713 82 82 ALA HA H 3.910716 0.03 1 714 82 82 ALA CB C 18.430198 0.40 1 715 82 82 ALA HB H 1.427931 0.03 1 716 83 83 GLU N N 116.662537 0.30 1 717 83 83 GLU H H 8.607793 0.03 1 718 83 83 GLU CA C 59.476064 0.40 1 719 83 83 GLU HA H 4.034124 0.03 1 720 83 83 GLU CB C 29.470303 0.40 1 721 83 83 GLU HB3 H 2.072158 0.03 2 722 83 83 GLU CG C 37.263319 0.40 1 723 83 83 GLU HG2 H 2.264590 0.03 2 724 83 83 GLU HG3 H 2.555329 0.03 2 725 84 84 ALA N N 122.742081 0.30 1 726 84 84 ALA H H 7.917569 0.03 1 727 84 84 ALA CA C 54.969900 0.40 1 728 84 84 ALA HA H 4.241200 0.03 1 729 84 84 ALA CB C 18.150170 0.40 1 730 84 84 ALA HB H 1.559170 0.03 1 731 85 85 LEU N N 119.158323 0.30 1 732 85 85 LEU H H 7.692051 0.03 1 733 85 85 LEU CA C 57.848520 0.40 1 734 85 85 LEU HA H 3.945365 0.03 1 735 85 85 LEU CB C 41.884347 0.40 1 736 85 85 LEU HB2 H 1.442572 0.03 2 737 85 85 LEU HB3 H 1.883910 0.03 2 738 85 85 LEU CG C 27.160710 0.40 1 739 85 85 LEU HG H 1.764690 0.03 1 740 85 85 LEU CD1 C 26.828404 0.40 2 741 85 85 LEU HD1 H 0.757436 0.03 2 742 85 85 LEU CD2 C 22.978730 0.40 2 743 85 85 LEU HD2 H 0.791450 0.03 2 744 86 86 GLU N N 118.441036 0.30 1 745 86 86 GLU H H 8.152395 0.03 1 746 86 86 GLU CA C 59.131475 0.40 1 747 86 86 GLU HA H 4.052948 0.03 1 748 86 86 GLU CB C 29.867906 0.40 1 749 86 86 GLU HB3 H 2.067975 0.03 2 750 86 86 GLU CG C 37.131000 0.40 1 751 86 86 GLU HG2 H 2.254132 0.03 2 752 86 86 GLU HG3 H 2.492306 0.03 2 753 87 87 ALA N N 120.690277 0.30 1 754 87 87 ALA H H 7.899360 0.03 1 755 87 87 ALA CA C 54.506028 0.40 1 756 87 87 ALA HA H 4.138706 0.03 1 757 87 87 ALA CB C 18.434616 0.40 1 758 87 87 ALA HB H 1.480222 0.03 1 759 88 88 ARG N N 117.642378 0.30 1 760 88 88 ARG H H 7.592959 0.03 1 761 88 88 ARG CA C 57.435036 0.40 1 762 88 88 ARG HA H 4.203547 0.03 1 763 88 88 ARG CB C 30.106468 0.40 1 764 88 88 ARG HB3 H 1.990584 0.03 2 765 88 88 ARG CG C 27.190710 0.40 1 766 88 88 ARG HG3 H 1.768870 0.03 2 767 88 88 ARG CD C 43.333300 0.40 1 768 88 88 ARG HD3 H 3.238447 0.03 2 769 89 89 GLU N N 121.079948 0.30 1 770 89 89 GLU H H 8.222361 0.03 1 771 89 89 GLU CA C 58.857570 0.40 1 772 89 89 GLU HA H 4.047371 0.03 1 773 89 89 GLU CB C 29.912084 0.40 1 774 89 89 GLU HB3 H 2.275000 0.03 2 775 89 89 GLU CG C 36.348832 0.40 1 776 89 89 GLU HG3 H 2.310606 0.03 2 777 90 90 ARG N N 117.834309 0.30 1 778 90 90 ARG H H 7.924110 0.03 1 779 90 90 ARG CA C 57.408529 0.40 1 780 90 90 ARG HA H 4.211914 0.03 1 781 90 90 ARG CB C 30.905832 0.40 1 782 90 90 ARG HB3 H 1.881646 0.03 2 783 90 90 ARG CG C 27.817540 0.40 1 784 90 90 ARG HG3 H 1.693810 0.03 2 785 90 90 ARG CD C 43.837019 0.40 1 786 90 90 ARG HD3 H 3.220473 0.03 2 787 91 91 GLU N N 118.786101 0.30 1 788 91 91 GLU H H 7.749201 0.03 1 789 91 91 GLU CA C 56.692844 0.40 1 790 91 91 GLU HA H 4.253747 0.03 1 791 91 91 GLU CB C 30.415715 0.40 1 792 91 91 GLU HB3 H 1.993373 0.03 2 793 91 91 GLU CG C 36.397948 0.40 1 794 91 91 GLU HG3 H 2.339479 0.03 2 795 92 92 ALA N N 125.247005 0.30 1 796 92 92 ALA H H 7.887910 0.03 1 797 92 92 ALA CA C 51.073391 0.40 1 798 92 92 ALA HA H 4.550761 0.03 1 799 92 92 ALA CB C 18.443450 0.40 1 800 92 92 ALA HB H 1.354720 0.03 1 801 93 93 PRO CA C 63.743667 0.40 1 802 93 93 PRO HA H 4.383429 0.03 1 803 93 93 PRO CB C 32.122082 0.40 1 804 93 93 PRO HB3 H 1.783689 0.03 2 805 93 93 PRO CD C 50.490000 0.40 1 806 93 93 PRO HD2 H 3.764000 0.03 2 807 93 93 PRO HD3 H 3.689000 0.03 2 808 94 94 HIS N N 118.596755 0.30 1 809 94 94 HIS H H 8.392034 0.03 1 810 94 94 HIS CA C 56.044042 0.40 1 811 94 94 HIS HA H 4.638502 0.03 1 812 94 94 HIS CB C 29.789076 0.40 1 813 94 94 HIS HB3 H 3.120074 0.03 2 814 94 94 HIS CD2 C 119.890330 0.40 1 815 94 94 HIS HD2 H 7.153630 0.03 1 816 95 95 LEU N N 123.443143 0.30 1 817 95 95 LEU H H 8.060795 0.03 1 818 95 95 LEU CA C 55.232692 0.40 1 819 95 95 LEU HA H 4.286571 0.03 1 820 95 95 LEU CB C 42.710478 0.40 1 821 95 95 LEU HB3 H 1.473947 0.03 2 822 95 95 LEU CG C 26.751360 0.40 1 823 95 95 LEU HG H 1.408510 0.03 1 824 95 95 LEU CD1 C 25.115000 0.40 2 825 95 95 LEU HD1 H 0.855400 0.03 2 826 95 95 LEU CD2 C 23.688640 0.40 2 827 95 95 LEU HD2 H 0.819390 0.03 2 828 96 96 GLU N N 121.294508 0.30 1 829 96 96 GLU H H 8.346396 0.03 1 830 96 96 GLU CA C 56.706097 0.40 1 831 96 96 GLU HA H 4.176356 0.03 1 832 96 96 GLU CB C 30.318523 0.40 1 833 96 96 GLU HB3 H 1.848352 0.03 2 834 96 96 GLU CG C 36.362086 0.40 1 835 96 96 GLU HG3 H 2.149549 0.03 2 836 97 97 HIS N N 119.931627 0.30 1 837 97 97 HIS H H 8.251063 0.03 1 838 97 97 HIS CA C 56.041647 0.40 1 839 97 97 HIS HA H 4.555467 0.03 1 840 98 98 HIS N N 125.445633 0.30 1 841 98 98 HIS H H 8.053564 0.03 1 842 98 98 HIS CA C 57.302502 0.40 1 843 98 98 HIS HA H 4.362512 0.03 1 844 98 98 HIS CB C 30.318523 0.40 1 845 98 98 HIS HB3 H 3.065691 0.03 2 846 98 98 HIS CD2 C 119.764700 0.40 1 847 98 98 HIS HD2 H 6.964900 0.03 1 stop_ save_