data_25706 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of PKS domains ; _BMRB_accession_number 25706 _BMRB_flat_file_name bmr25706.str _Entry_type original _Submission_date 2015-07-14 _Accession_date 2015-07-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'fusion protein of two domains' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dorival Gonathan . . 2 Annaval Thibault . . 3 Risser Fanny . . 4 Collin Sabrina . . 5 Roblin Pierre . . 6 Jacob Christophe . . 7 Gruez Arnaud . . 8 Chagot Benjamin . . 9 Weissman Kira J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 422 "13C chemical shifts" 321 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-20 update BMRB 'update entry citation' 2016-03-21 original author 'original release' stop_ _Original_release_date 2016-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of Intersubunit Communication in the Virginiamycin trans-Acyl Transferase Polyketide Synthase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26982529 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dorival Gonathan . . 2 Annaval Thibault . . 3 Risser Fanny . . 4 Collin Sabrina . . 5 Roblin Pierre . . 6 Jacob Christophe . . 7 Gruez Arnaud . . 8 Chagot Benjamin . . 9 Weissman Kira J. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 138 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4155 _Page_last 4167 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VirA VirFG fusion' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8455.489 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GPGSYTGAGEPSQADLDALL SAVRDNRLSIEQAVTLLTPR RGGGSGGGSMDAKEILTRFK DGGLDRAAAQALLAGRTPAA APRP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 GLY 4 4 SER 5 5 TYR 6 6 THR 7 7 GLY 8 8 ALA 9 9 GLY 10 10 GLU 11 11 PRO 12 12 SER 13 13 GLN 14 14 ALA 15 15 ASP 16 16 LEU 17 17 ASP 18 18 ALA 19 19 LEU 20 20 LEU 21 21 SER 22 22 ALA 23 23 VAL 24 24 ARG 25 25 ASP 26 26 ASN 27 27 ARG 28 28 LEU 29 29 SER 30 30 ILE 31 31 GLU 32 32 GLN 33 33 ALA 34 34 VAL 35 35 THR 36 36 LEU 37 37 LEU 38 38 THR 39 39 PRO 40 40 ARG 41 41 ARG 42 42 GLY 43 43 GLY 44 44 GLY 45 45 SER 46 46 GLY 47 47 GLY 48 48 GLY 49 49 SER 50 50 MET 51 51 ASP 52 52 ALA 53 53 LYS 54 54 GLU 55 55 ILE 56 56 LEU 57 57 THR 58 58 ARG 59 59 PHE 60 60 LYS 61 61 ASP 62 62 GLY 63 63 GLY 64 64 LEU 65 65 ASP 66 66 ARG 67 67 ALA 68 68 ALA 69 69 ALA 70 70 GLN 71 71 ALA 72 72 LEU 73 73 LEU 74 74 ALA 75 75 GLY 76 76 ARG 77 77 THR 78 78 PRO 79 79 ALA 80 80 ALA 81 81 ALA 82 82 PRO 83 83 ARG 84 84 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB BAF50727.1 virA . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'high GC Gram+' 1961 Bacteria . Streptomyces virginiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . 'pBG102 (pet27 derivative)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . 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 600 _Details 'Avance III with cryoprobe TCI' 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'phosphate buffer 100 mM' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.472 0.001 1 2 2 2 PRO HB2 H 2.316 0.002 2 3 2 2 PRO HB3 H 1.996 0.002 2 4 2 2 PRO HG2 H 2.037 0.001 1 5 2 2 PRO HG3 H 2.037 0.001 1 6 2 2 PRO HD2 H 3.600 0.003 1 7 2 2 PRO HD3 H 3.600 0.003 1 8 2 2 PRO C C 177.459 0.000 1 9 2 2 PRO CA C 63.574 0.091 1 10 2 2 PRO CB C 32.146 0.020 1 11 2 2 PRO CG C 27.188 0.007 1 12 2 2 PRO CD C 49.564 0.011 1 13 3 3 GLY H H 8.645 0.001 1 14 3 3 GLY HA2 H 3.950 0.002 1 15 3 3 GLY HA3 H 3.950 0.002 1 16 3 3 GLY C C 174.103 0.000 1 17 3 3 GLY CA C 45.272 0.018 1 18 3 3 GLY N N 109.882 0.014 1 19 4 4 SER H H 8.127 0.001 1 20 4 4 SER HA H 4.438 0.000 1 21 4 4 SER HB2 H 3.798 0.002 1 22 4 4 SER HB3 H 3.798 0.002 1 23 4 4 SER C C 174.137 0.000 1 24 4 4 SER CA C 58.319 0.074 1 25 4 4 SER CB C 63.864 0.044 1 26 4 4 SER N N 115.534 0.007 1 27 5 5 TYR H H 8.349 0.001 1 28 5 5 TYR HA H 4.670 0.001 1 29 5 5 TYR HB2 H 3.021 0.001 1 30 5 5 TYR HB3 H 3.021 0.001 1 31 5 5 TYR HD1 H 7.113 0.000 1 32 5 5 TYR HD2 H 7.113 0.000 1 33 5 5 TYR HE1 H 6.785 0.000 1 34 5 5 TYR HE2 H 6.785 0.000 1 35 5 5 TYR C C 176.109 0.000 1 36 5 5 TYR CA C 58.115 0.037 1 37 5 5 TYR CB C 38.855 0.035 1 38 5 5 TYR CD1 C 133.396 0.000 1 39 5 5 TYR CD2 C 133.396 0.000 1 40 5 5 TYR CE1 C 118.232 0.000 1 41 5 5 TYR CE2 C 118.232 0.000 1 42 5 5 TYR N N 122.533 0.011 1 43 6 6 THR H H 8.177 0.002 1 44 6 6 THR HA H 4.305 0.001 1 45 6 6 THR HB H 4.231 0.001 1 46 6 6 THR HG2 H 1.208 0.055 1 47 6 6 THR C C 174.899 0.000 1 48 6 6 THR CA C 61.743 0.054 1 49 6 6 THR CB C 69.859 0.063 1 50 6 6 THR CG2 C 21.573 0.124 1 51 6 6 THR N N 116.290 0.168 1 52 7 7 GLY H H 7.646 0.001 1 53 7 7 GLY HA2 H 3.876 0.002 1 54 7 7 GLY HA3 H 3.876 0.002 1 55 7 7 GLY C C 173.596 0.000 1 56 7 7 GLY CA C 45.347 0.007 1 57 7 7 GLY N N 110.576 0.003 1 58 8 8 ALA H H 8.171 0.001 1 59 8 8 ALA HA H 4.355 0.000 1 60 8 8 ALA HB H 1.369 0.003 1 61 8 8 ALA C C 178.119 0.000 1 62 8 8 ALA CA C 52.547 0.027 1 63 8 8 ALA CB C 19.387 0.021 1 64 8 8 ALA N N 123.499 0.010 1 65 9 9 GLY H H 8.398 0.001 1 66 9 9 GLY HA2 H 3.939 0.002 1 67 9 9 GLY HA3 H 3.939 0.002 1 68 9 9 GLY C C 173.664 0.000 1 69 9 9 GLY CA C 45.129 0.072 1 70 9 9 GLY N N 108.467 0.019 1 71 10 10 GLU H H 8.230 0.002 1 72 10 10 GLU HA H 4.598 0.007 1 73 10 10 GLU HB2 H 2.038 0.002 2 74 10 10 GLU HB3 H 1.890 0.002 2 75 10 10 GLU HG2 H 2.272 0.000 1 76 10 10 GLU HG3 H 2.272 0.000 1 77 10 10 GLU CA C 54.252 0.159 1 78 10 10 GLU CB C 29.959 0.188 1 79 10 10 GLU CG C 35.956 0.048 1 80 10 10 GLU N N 121.535 0.009 1 81 11 11 PRO HA H 4.454 0.001 1 82 11 11 PRO HB2 H 2.175 0.000 2 83 11 11 PRO HB3 H 1.865 0.000 2 84 11 11 PRO HD2 H 3.866 0.006 2 85 11 11 PRO HD3 H 3.712 0.004 2 86 11 11 PRO C C 176.799 0.000 1 87 11 11 PRO CA C 63.302 0.103 1 88 11 11 PRO CB C 32.024 0.037 1 89 11 11 PRO CG C 27.414 0.000 1 90 11 11 PRO CD C 51.012 0.066 1 91 12 12 SER H H 8.721 0.003 1 92 12 12 SER HA H 4.469 0.003 1 93 12 12 SER HB2 H 4.117 0.000 2 94 12 12 SER HB3 H 3.951 0.000 2 95 12 12 SER C C 174.904 0.000 1 96 12 12 SER CA C 57.876 0.081 1 97 12 12 SER CB C 64.624 0.083 1 98 12 12 SER N N 117.122 0.020 1 99 13 13 GLN H H 8.660 0.001 1 100 13 13 GLN HA H 4.120 0.002 1 101 13 13 GLN HB2 H 2.077 0.001 1 102 13 13 GLN HB3 H 2.077 0.001 1 103 13 13 GLN HG2 H 2.374 0.001 1 104 13 13 GLN HG3 H 2.374 0.001 1 105 13 13 GLN HE21 H 6.775 0.000 1 106 13 13 GLN HE22 H 7.642 0.000 1 107 13 13 GLN C C 178.113 0.000 1 108 13 13 GLN CA C 57.857 0.061 1 109 13 13 GLN CB C 28.742 0.064 1 110 13 13 GLN CG C 33.886 0.028 1 111 13 13 GLN N N 121.678 0.011 1 112 13 13 GLN NE2 N 112.527 0.002 1 113 14 14 ALA H H 8.251 0.003 1 114 14 14 ALA HA H 4.208 0.000 1 115 14 14 ALA HB H 1.364 0.002 1 116 14 14 ALA C C 179.168 0.000 1 117 14 14 ALA CA C 54.063 0.067 1 118 14 14 ALA CB C 18.974 0.210 1 119 14 14 ALA N N 122.557 0.040 1 120 15 15 ASP H H 8.049 0.001 1 121 15 15 ASP HA H 4.495 0.003 1 122 15 15 ASP HB2 H 2.738 0.002 1 123 15 15 ASP HB3 H 2.738 0.002 1 124 15 15 ASP C C 178.121 0.000 1 125 15 15 ASP CA C 55.503 0.121 1 126 15 15 ASP CB C 40.585 0.036 1 127 15 15 ASP N N 120.191 0.010 1 128 16 16 LEU H H 8.258 0.003 1 129 16 16 LEU HA H 4.003 0.000 1 130 16 16 LEU HB2 H 1.819 0.003 2 131 16 16 LEU HB3 H 1.359 0.001 2 132 16 16 LEU HG H 1.678 0.002 1 133 16 16 LEU HD1 H 0.861 0.001 2 134 16 16 LEU HD2 H 0.796 0.005 2 135 16 16 LEU C C 178.320 0.000 1 136 16 16 LEU CA C 57.735 0.109 1 137 16 16 LEU CB C 41.917 0.032 1 138 16 16 LEU CG C 27.092 0.009 1 139 16 16 LEU CD1 C 25.248 0.064 2 140 16 16 LEU CD2 C 24.276 0.010 2 141 16 16 LEU N N 122.661 0.037 1 142 17 17 ASP H H 8.299 0.002 1 143 17 17 ASP HA H 4.243 0.001 1 144 17 17 ASP HB2 H 2.717 0.003 2 145 17 17 ASP HB3 H 2.629 0.001 2 146 17 17 ASP C C 178.534 0.000 1 147 17 17 ASP CA C 58.094 0.021 1 148 17 17 ASP CB C 41.455 0.091 1 149 17 17 ASP N N 119.364 0.004 1 150 18 18 ALA H H 7.851 0.002 1 151 18 18 ALA HA H 4.125 0.005 1 152 18 18 ALA HB H 1.492 0.001 1 153 18 18 ALA C C 180.942 0.000 1 154 18 18 ALA CA C 54.947 0.081 1 155 18 18 ALA CB C 18.217 0.150 1 156 18 18 ALA N N 121.057 0.009 1 157 19 19 LEU H H 7.941 0.001 1 158 19 19 LEU HA H 3.975 0.004 1 159 19 19 LEU HB2 H 1.787 0.005 2 160 19 19 LEU HB3 H 1.711 0.000 2 161 19 19 LEU HG H 1.598 0.003 1 162 19 19 LEU HD1 H 0.744 0.003 2 163 19 19 LEU HD2 H 0.828 0.001 2 164 19 19 LEU C C 178.447 0.000 1 165 19 19 LEU CA C 58.814 0.044 1 166 19 19 LEU CB C 42.373 0.124 1 167 19 19 LEU CG C 27.276 0.064 1 168 19 19 LEU CD1 C 25.193 0.064 2 169 19 19 LEU CD2 C 26.347 0.170 2 170 19 19 LEU N N 122.159 0.010 1 171 20 20 LEU H H 8.454 0.001 1 172 20 20 LEU HA H 3.710 0.001 1 173 20 20 LEU HB2 H 1.784 0.000 2 174 20 20 LEU HB3 H 0.964 0.002 2 175 20 20 LEU HG H 1.537 0.006 1 176 20 20 LEU HD1 H 0.445 0.001 2 177 20 20 LEU HD2 H -0.078 0.001 2 178 20 20 LEU C C 179.763 0.000 1 179 20 20 LEU CA C 58.397 0.019 1 180 20 20 LEU CB C 39.866 0.020 1 181 20 20 LEU CG C 26.856 0.053 1 182 20 20 LEU CD1 C 26.039 0.017 2 183 20 20 LEU CD2 C 21.846 0.043 2 184 20 20 LEU N N 119.065 0.002 1 185 21 21 SER H H 8.248 0.002 1 186 21 21 SER HA H 4.199 0.001 1 187 21 21 SER HB2 H 4.028 0.000 2 188 21 21 SER HB3 H 3.947 0.002 2 189 21 21 SER C C 175.002 0.000 1 190 21 21 SER CA C 62.502 0.117 1 191 21 21 SER CB C 62.806 0.089 1 192 21 21 SER N N 115.603 0.005 1 193 22 22 ALA H H 7.982 0.001 1 194 22 22 ALA HA H 4.066 0.005 1 195 22 22 ALA HB H 1.437 0.001 1 196 22 22 ALA C C 180.273 0.000 1 197 22 22 ALA CA C 55.487 0.077 1 198 22 22 ALA CB C 18.231 0.228 1 199 22 22 ALA N N 123.437 0.011 1 200 23 23 VAL H H 8.382 0.001 1 201 23 23 VAL HA H 4.233 0.002 1 202 23 23 VAL HB H 2.398 0.003 1 203 23 23 VAL HG1 H 1.086 0.001 2 204 23 23 VAL HG2 H 1.018 0.001 2 205 23 23 VAL C C 180.144 0.000 1 206 23 23 VAL CA C 65.474 0.041 1 207 23 23 VAL CB C 32.211 0.036 1 208 23 23 VAL CG1 C 21.559 0.019 2 209 23 23 VAL CG2 C 23.510 0.066 2 210 23 23 VAL N N 119.580 0.016 1 211 24 24 ARG H H 8.589 0.001 1 212 24 24 ARG HA H 3.921 0.002 1 213 24 24 ARG HB2 H 2.245 0.004 2 214 24 24 ARG HB3 H 2.048 0.003 2 215 24 24 ARG HG2 H 1.722 0.005 2 216 24 24 ARG HG3 H 1.655 0.003 2 217 24 24 ARG HD2 H 3.184 0.002 2 218 24 24 ARG HD3 H 3.056 0.002 2 219 24 24 ARG C C 177.169 0.000 1 220 24 24 ARG CA C 59.514 0.044 1 221 24 24 ARG CB C 29.895 0.032 1 222 24 24 ARG CG C 26.456 0.033 1 223 24 24 ARG CD C 43.415 0.049 1 224 24 24 ARG N N 122.585 0.007 1 225 25 25 ASP H H 8.083 0.002 1 226 25 25 ASP HB2 H 2.672 0.000 2 227 25 25 ASP HB3 H 2.959 0.000 2 228 25 25 ASP C C 175.579 0.000 1 229 25 25 ASP CA C 54.353 0.000 1 230 25 25 ASP CB C 40.715 0.032 1 231 25 25 ASP N N 115.538 0.016 1 232 26 26 ASN H H 7.860 0.001 1 233 26 26 ASN HA H 4.492 0.008 1 234 26 26 ASN HB2 H 3.148 0.004 2 235 26 26 ASN HB3 H 2.943 0.004 2 236 26 26 ASN HD21 H 7.557 0.000 1 237 26 26 ASN HD22 H 6.952 0.000 1 238 26 26 ASN C C 174.953 0.000 1 239 26 26 ASN CA C 55.223 0.072 1 240 26 26 ASN CB C 37.451 0.024 1 241 26 26 ASN N N 113.668 0.004 1 242 26 26 ASN ND2 N 113.420 0.008 1 243 27 27 ARG H H 8.700 0.001 1 244 27 27 ARG HA H 4.303 0.001 1 245 27 27 ARG HB2 H 1.970 0.001 2 246 27 27 ARG HB3 H 1.702 0.000 2 247 27 27 ARG HG2 H 1.670 0.000 1 248 27 27 ARG HG3 H 1.670 0.000 1 249 27 27 ARG HD2 H 3.323 0.000 2 250 27 27 ARG HD3 H 3.253 0.001 2 251 27 27 ARG C C 176.011 0.000 1 252 27 27 ARG CA C 57.582 0.050 1 253 27 27 ARG CB C 31.374 0.022 1 254 27 27 ARG CG C 27.074 0.022 1 255 27 27 ARG CD C 43.227 0.026 1 256 27 27 ARG N N 117.078 0.015 1 257 28 28 LEU H H 7.101 0.001 1 258 28 28 LEU HA H 4.626 0.009 1 259 28 28 LEU HB2 H 1.437 0.002 2 260 28 28 LEU HB3 H 1.250 0.005 2 261 28 28 LEU HG H 1.548 0.005 1 262 28 28 LEU HD1 H 0.809 0.002 2 263 28 28 LEU HD2 H 0.791 0.000 2 264 28 28 LEU C C 175.563 0.000 1 265 28 28 LEU CA C 53.403 0.060 1 266 28 28 LEU CB C 46.720 0.039 1 267 28 28 LEU CG C 26.893 0.034 1 268 28 28 LEU CD1 C 25.173 0.086 2 269 28 28 LEU CD2 C 25.331 0.042 2 270 28 28 LEU N N 119.538 0.014 1 271 29 29 SER H H 8.885 0.001 1 272 29 29 SER HA H 4.512 0.002 1 273 29 29 SER HB2 H 4.422 0.003 2 274 29 29 SER HB3 H 3.994 0.002 2 275 29 29 SER C C 174.769 0.000 1 276 29 29 SER CA C 56.883 0.092 1 277 29 29 SER CB C 65.067 0.055 1 278 29 29 SER N N 119.714 0.008 1 279 30 30 ILE H H 8.953 0.001 1 280 30 30 ILE HA H 3.564 0.001 1 281 30 30 ILE HB H 1.908 0.001 1 282 30 30 ILE HG12 H 1.828 0.002 2 283 30 30 ILE HG13 H 1.155 0.002 2 284 30 30 ILE HG2 H 0.886 0.003 1 285 30 30 ILE HD1 H 0.899 0.004 1 286 30 30 ILE C C 177.419 0.000 1 287 30 30 ILE CA C 65.706 0.023 1 288 30 30 ILE CB C 37.132 0.035 1 289 30 30 ILE CG1 C 29.681 0.026 1 290 30 30 ILE CG2 C 17.904 0.049 1 291 30 30 ILE CD1 C 12.927 0.076 1 292 30 30 ILE N N 121.990 0.008 1 293 31 31 GLU H H 8.669 0.001 1 294 31 31 GLU HA H 3.863 0.001 1 295 31 31 GLU HB2 H 2.023 0.003 2 296 31 31 GLU HB3 H 1.930 0.001 2 297 31 31 GLU HG2 H 2.364 0.002 2 298 31 31 GLU HG3 H 2.261 0.004 2 299 31 31 GLU C C 179.559 0.000 1 300 31 31 GLU CA C 60.514 0.041 1 301 31 31 GLU CB C 29.046 0.020 1 302 31 31 GLU CG C 36.956 0.046 1 303 31 31 GLU N N 117.222 0.014 1 304 32 32 GLN H H 7.949 0.001 1 305 32 32 GLN HA H 4.045 0.001 1 306 32 32 GLN HB2 H 2.245 0.002 2 307 32 32 GLN HB3 H 1.925 0.001 2 308 32 32 GLN HG2 H 2.391 0.000 1 309 32 32 GLN HG3 H 2.391 0.000 1 310 32 32 GLN HE21 H 7.490 0.000 1 311 32 32 GLN HE22 H 6.875 0.000 1 312 32 32 GLN C C 179.113 0.000 1 313 32 32 GLN CA C 58.501 0.013 1 314 32 32 GLN CB C 29.286 0.035 1 315 32 32 GLN CG C 34.615 0.023 1 316 32 32 GLN N N 118.595 0.005 1 317 32 32 GLN NE2 N 111.707 0.026 1 318 33 33 ALA H H 8.520 0.001 1 319 33 33 ALA HA H 3.913 0.000 1 320 33 33 ALA HB H 1.333 0.002 1 321 33 33 ALA C C 178.918 0.000 1 322 33 33 ALA CA C 55.538 0.103 1 323 33 33 ALA CB C 19.146 0.051 1 324 33 33 ALA N N 123.062 0.032 1 325 34 34 VAL H H 8.469 0.001 1 326 34 34 VAL HA H 3.383 0.001 1 327 34 34 VAL HB H 2.197 0.002 1 328 34 34 VAL HG1 H 0.958 0.001 2 329 34 34 VAL HG2 H 0.925 0.001 2 330 34 34 VAL C C 179.013 0.000 1 331 34 34 VAL CA C 67.031 0.035 1 332 34 34 VAL CB C 31.575 0.036 1 333 34 34 VAL CG1 C 23.347 0.001 2 334 34 34 VAL CG2 C 21.749 0.062 2 335 34 34 VAL N N 115.551 0.009 1 336 35 35 THR H H 7.598 0.000 1 337 35 35 THR HA H 4.012 0.001 1 338 35 35 THR HB H 4.300 0.000 1 339 35 35 THR HG2 H 1.297 0.001 1 340 35 35 THR C C 176.151 0.000 1 341 35 35 THR CA C 65.944 0.038 1 342 35 35 THR CB C 68.902 0.064 1 343 35 35 THR CG2 C 21.840 0.022 1 344 35 35 THR N N 114.806 0.011 1 345 36 36 LEU H H 7.516 0.001 1 346 36 36 LEU HA H 4.183 0.002 1 347 36 36 LEU HB2 H 1.910 0.002 2 348 36 36 LEU HB3 H 1.470 0.003 2 349 36 36 LEU HG H 1.765 0.004 1 350 36 36 LEU HD1 H 0.831 0.002 2 351 36 36 LEU HD2 H 0.822 0.001 2 352 36 36 LEU C C 177.940 0.000 1 353 36 36 LEU CA C 56.610 0.026 1 354 36 36 LEU CB C 42.277 0.021 1 355 36 36 LEU CG C 26.938 0.044 1 356 36 36 LEU CD1 C 25.899 0.008 2 357 36 36 LEU CD2 C 22.863 0.031 2 358 36 36 LEU N N 120.922 0.005 1 359 37 37 LEU H H 7.444 0.001 1 360 37 37 LEU HA H 4.337 0.002 1 361 37 37 LEU HB2 H 1.724 0.004 2 362 37 37 LEU HB3 H 1.556 0.002 2 363 37 37 LEU HG H 1.749 0.004 1 364 37 37 LEU HD1 H 0.784 0.001 2 365 37 37 LEU HD2 H 0.770 0.002 2 366 37 37 LEU C C 177.013 0.000 1 367 37 37 LEU CA C 54.877 0.040 1 368 37 37 LEU CB C 43.021 0.024 1 369 37 37 LEU CG C 26.282 0.012 1 370 37 37 LEU CD1 C 26.840 0.080 2 371 37 37 LEU CD2 C 23.361 0.080 2 372 37 37 LEU N N 118.066 0.014 1 373 38 38 THR H H 7.925 0.001 1 374 38 38 THR HA H 4.469 0.003 1 375 38 38 THR HB H 4.236 0.001 1 376 38 38 THR HG2 H 1.262 0.002 1 377 38 38 THR CA C 61.736 0.058 1 378 38 38 THR CB C 69.544 0.010 1 379 38 38 THR CG2 C 21.265 0.000 1 380 38 38 THR N N 116.689 0.014 1 381 39 39 PRO HA H 4.473 0.002 1 382 39 39 PRO HD2 H 3.610 0.000 2 383 39 39 PRO HD3 H 3.584 0.000 2 384 39 39 PRO C C 177.055 0.000 1 385 39 39 PRO CA C 63.505 0.054 1 386 39 39 PRO CB C 32.140 0.000 1 387 39 39 PRO CG C 27.163 0.000 1 388 39 39 PRO CD C 51.072 0.000 1 389 40 40 ARG H H 8.384 0.002 1 390 40 40 ARG HA H 4.307 0.002 1 391 40 40 ARG HB2 H 1.884 0.000 2 392 40 40 ARG HB3 H 1.793 0.002 2 393 40 40 ARG HG2 H 1.665 0.003 1 394 40 40 ARG HG3 H 1.665 0.003 1 395 40 40 ARG HD2 H 3.211 0.002 1 396 40 40 ARG HD3 H 3.211 0.002 1 397 40 40 ARG C C 176.527 0.000 1 398 40 40 ARG CA C 56.307 0.018 1 399 40 40 ARG CB C 30.797 0.036 1 400 40 40 ARG CG C 27.237 0.035 1 401 40 40 ARG CD C 43.414 0.007 1 402 40 40 ARG N N 120.701 0.024 1 403 41 41 ARG H H 8.367 0.002 1 404 41 41 ARG HA H 4.381 0.001 1 405 41 41 ARG HB2 H 1.884 0.003 2 406 41 41 ARG HB3 H 1.792 0.002 2 407 41 41 ARG HG2 H 1.671 0.002 2 408 41 41 ARG HG3 H 1.626 0.000 2 409 41 41 ARG HD2 H 3.202 0.003 1 410 41 41 ARG HD3 H 3.202 0.003 1 411 41 41 ARG C C 176.791 0.000 1 412 41 41 ARG CA C 56.227 0.028 1 413 41 41 ARG CB C 30.869 0.041 1 414 41 41 ARG CG C 27.223 0.026 1 415 41 41 ARG CD C 43.418 0.009 1 416 41 41 ARG N N 121.467 0.015 1 417 42 42 GLY H H 8.538 0.001 1 418 42 42 GLY HA2 H 3.994 0.000 1 419 42 42 GLY HA3 H 3.994 0.000 1 420 42 42 GLY CA C 45.347 0.012 1 421 42 42 GLY N N 110.418 0.008 1 422 44 44 GLY C C 174.487 0.000 1 423 45 45 SER H H 8.422 0.001 1 424 45 45 SER HA H 4.515 0.000 1 425 45 45 SER HB2 H 3.930 0.004 2 426 45 45 SER HB3 H 3.888 0.002 2 427 45 45 SER C C 175.337 0.000 1 428 45 45 SER CA C 58.590 0.015 1 429 45 45 SER CB C 63.920 0.056 1 430 45 45 SER N N 115.788 0.011 1 431 46 46 GLY H H 8.600 0.001 1 432 46 46 GLY HA2 H 4.016 0.000 1 433 46 46 GLY HA3 H 4.016 0.000 1 434 46 46 GLY C C 174.837 0.000 1 435 46 46 GLY CA C 45.497 0.012 1 436 46 46 GLY N N 111.003 0.020 1 437 47 47 GLY H H 8.398 0.001 1 438 47 47 GLY C C 174.864 0.000 1 439 47 47 GLY N N 108.933 0.023 1 440 48 48 GLY H H 8.418 0.000 1 441 48 48 GLY C C 174.496 0.000 1 442 48 48 GLY N N 108.905 0.000 1 443 49 49 SER H H 8.292 0.001 1 444 49 49 SER HA H 4.439 0.001 1 445 49 49 SER HB2 H 3.876 0.004 2 446 49 49 SER HB3 H 3.801 0.003 2 447 49 49 SER C C 174.539 0.000 1 448 49 49 SER CA C 58.826 0.047 1 449 49 49 SER CB C 64.100 0.123 1 450 49 49 SER N N 115.575 0.006 1 451 50 50 MET H H 8.310 0.002 1 452 50 50 MET HA H 4.445 0.001 1 453 50 50 MET HB2 H 2.003 0.001 1 454 50 50 MET HB3 H 2.003 0.001 1 455 50 50 MET HG2 H 2.560 0.001 2 456 50 50 MET HG3 H 2.503 0.002 2 457 50 50 MET HE H 2.049 0.000 1 458 50 50 MET C C 175.456 0.000 1 459 50 50 MET CA C 55.951 0.060 1 460 50 50 MET CB C 33.967 0.039 1 461 50 50 MET CG C 32.146 0.037 1 462 50 50 MET CE C 17.064 0.000 1 463 50 50 MET N N 121.907 0.008 1 464 51 51 ASP H H 8.506 0.003 1 465 51 51 ASP HA H 4.641 0.000 1 466 51 51 ASP HB2 H 2.811 0.001 1 467 51 51 ASP HB3 H 2.811 0.001 1 468 51 51 ASP C C 176.239 0.000 1 469 51 51 ASP CA C 53.511 0.001 1 470 51 51 ASP CB C 41.513 0.034 1 471 51 51 ASP N N 122.904 0.028 1 472 52 52 ALA H H 8.506 0.003 1 473 52 52 ALA HA H 3.846 0.016 1 474 52 52 ALA HB H 1.356 0.001 1 475 52 52 ALA C C 178.517 0.000 1 476 52 52 ALA CA C 55.598 0.065 1 477 52 52 ALA CB C 18.617 0.088 1 478 52 52 ALA N N 123.354 0.255 1 479 53 53 LYS H H 8.407 0.001 1 480 53 53 LYS HA H 3.598 0.002 1 481 53 53 LYS HB2 H 1.987 0.004 2 482 53 53 LYS HB3 H 1.837 0.002 2 483 53 53 LYS HG2 H 1.285 0.001 1 484 53 53 LYS HG3 H 1.285 0.001 1 485 53 53 LYS HD2 H 1.700 0.001 1 486 53 53 LYS HD3 H 1.700 0.001 1 487 53 53 LYS HE2 H 2.931 0.002 1 488 53 53 LYS HE3 H 2.931 0.002 1 489 53 53 LYS C C 179.171 0.000 1 490 53 53 LYS CA C 60.402 0.146 1 491 53 53 LYS CB C 32.058 0.037 1 492 53 53 LYS CG C 25.188 0.031 1 493 53 53 LYS CD C 29.595 0.019 1 494 53 53 LYS CE C 42.037 0.040 1 495 53 53 LYS N N 117.034 0.010 1 496 54 54 GLU H H 8.005 0.001 1 497 54 54 GLU HA H 4.073 0.001 1 498 54 54 GLU HB2 H 2.181 0.003 2 499 54 54 GLU HB3 H 2.109 0.002 2 500 54 54 GLU HG2 H 2.334 0.001 1 501 54 54 GLU HG3 H 2.334 0.001 1 502 54 54 GLU C C 178.526 0.000 1 503 54 54 GLU CA C 59.744 0.046 1 504 54 54 GLU CB C 29.338 0.046 1 505 54 54 GLU CG C 36.073 0.019 1 506 54 54 GLU N N 123.212 0.008 1 507 55 55 ILE H H 8.088 0.002 1 508 55 55 ILE HA H 3.429 0.001 1 509 55 55 ILE HB H 1.716 0.001 1 510 55 55 ILE HG12 H 0.920 0.008 2 511 55 55 ILE HG13 H 1.756 0.000 2 512 55 55 ILE HG2 H 0.778 0.001 1 513 55 55 ILE HD1 H 0.686 0.001 1 514 55 55 ILE C C 177.999 0.000 1 515 55 55 ILE CA C 65.612 0.022 1 516 55 55 ILE CB C 38.711 0.016 1 517 55 55 ILE CG1 C 29.139 0.001 1 518 55 55 ILE CG2 C 17.415 0.056 1 519 55 55 ILE CD1 C 14.788 0.036 1 520 55 55 ILE N N 119.567 0.016 1 521 56 56 LEU H H 8.477 0.001 1 522 56 56 LEU HA H 4.004 0.001 1 523 56 56 LEU HB2 H 2.035 0.001 2 524 56 56 LEU HB3 H 1.316 0.004 2 525 56 56 LEU HG H 1.825 0.001 1 526 56 56 LEU HD1 H 0.803 0.003 2 527 56 56 LEU HD2 H 0.698 0.001 2 528 56 56 LEU C C 178.636 0.000 1 529 56 56 LEU CA C 58.064 0.081 1 530 56 56 LEU CB C 42.944 0.023 1 531 56 56 LEU CG C 27.204 0.061 1 532 56 56 LEU CD1 C 27.062 0.013 2 533 56 56 LEU CD2 C 23.534 0.068 2 534 56 56 LEU N N 116.646 0.063 1 535 57 57 THR H H 8.260 0.000 1 536 57 57 THR HA H 3.833 0.001 1 537 57 57 THR HB H 4.358 0.001 1 538 57 57 THR HG2 H 1.242 0.001 1 539 57 57 THR C C 175.836 0.000 1 540 57 57 THR CA C 67.615 0.029 1 541 57 57 THR CB C 68.860 0.099 1 542 57 57 THR CG2 C 20.933 0.011 1 543 57 57 THR N N 117.148 0.027 1 544 58 58 ARG H H 8.202 0.001 1 545 58 58 ARG HA H 4.248 0.001 1 546 58 58 ARG HB2 H 1.898 0.001 2 547 58 58 ARG HB3 H 1.692 0.003 2 548 58 58 ARG HG2 H 1.988 0.002 1 549 58 58 ARG HG3 H 1.988 0.002 1 550 58 58 ARG HD2 H 3.118 0.001 1 551 58 58 ARG HD3 H 3.118 0.001 1 552 58 58 ARG HE H 7.789 0.000 1 553 58 58 ARG C C 179.476 0.000 1 554 58 58 ARG CA C 59.275 0.053 1 555 58 58 ARG CB C 30.548 0.061 1 556 58 58 ARG CG C 27.806 0.000 1 557 58 58 ARG CD C 43.907 0.026 1 558 58 58 ARG N N 120.818 0.012 1 559 58 58 ARG NE N 85.066 0.000 1 560 59 59 PHE H H 8.615 0.001 1 561 59 59 PHE HA H 4.748 0.005 1 562 59 59 PHE HB2 H 3.186 0.000 2 563 59 59 PHE HB3 H 3.007 0.003 2 564 59 59 PHE HD1 H 7.090 0.000 1 565 59 59 PHE HD2 H 7.090 0.000 1 566 59 59 PHE HE1 H 7.333 0.000 1 567 59 59 PHE HE2 H 7.333 0.000 1 568 59 59 PHE HZ H 7.084 0.000 1 569 59 59 PHE C C 178.260 0.000 1 570 59 59 PHE CA C 60.277 0.100 1 571 59 59 PHE CB C 39.220 0.042 1 572 59 59 PHE CD1 C 129.853 0.000 1 573 59 59 PHE CD2 C 129.853 0.000 1 574 59 59 PHE CE1 C 131.733 0.000 1 575 59 59 PHE CE2 C 131.733 0.000 1 576 59 59 PHE CZ C 131.752 0.000 1 577 59 59 PHE N N 119.668 0.010 1 578 60 60 LYS H H 8.800 0.001 1 579 60 60 LYS HA H 3.487 0.002 1 580 60 60 LYS HB2 H 2.164 0.002 2 581 60 60 LYS HB3 H 1.781 0.001 2 582 60 60 LYS HG2 H 1.531 0.002 2 583 60 60 LYS HG3 H 1.437 0.002 2 584 60 60 LYS HD2 H 1.702 0.002 1 585 60 60 LYS HD3 H 1.702 0.002 1 586 60 60 LYS HE2 H 3.141 0.002 2 587 60 60 LYS HE3 H 3.077 0.003 2 588 60 60 LYS C C 177.801 0.000 1 589 60 60 LYS CA C 59.825 0.043 1 590 60 60 LYS CB C 32.416 0.022 1 591 60 60 LYS CG C 25.400 0.046 1 592 60 60 LYS CD C 29.740 0.029 1 593 60 60 LYS CE C 42.387 0.047 1 594 60 60 LYS N N 123.687 0.003 1 595 61 61 ASP H H 8.107 0.002 1 596 61 61 ASP HA H 4.593 0.003 1 597 61 61 ASP HB2 H 2.758 0.000 1 598 61 61 ASP HB3 H 2.758 0.000 1 599 61 61 ASP C C 177.052 0.000 1 600 61 61 ASP CA C 54.919 0.067 1 601 61 61 ASP CB C 41.006 0.030 1 602 61 61 ASP N N 116.083 0.012 1 603 62 62 GLY H H 7.625 0.001 1 604 62 62 GLY HA2 H 4.239 0.000 2 605 62 62 GLY HA3 H 3.852 0.000 2 606 62 62 GLY C C 175.018 0.000 1 607 62 62 GLY CA C 45.385 0.042 1 608 62 62 GLY N N 107.294 0.020 1 609 63 63 GLY H H 8.687 0.000 1 610 63 63 GLY HA2 H 4.095 0.000 2 611 63 63 GLY HA3 H 3.780 0.000 2 612 63 63 GLY C C 173.393 0.000 1 613 63 63 GLY CA C 45.737 0.063 1 614 63 63 GLY N N 109.718 0.002 1 615 64 64 LEU H H 7.034 0.001 1 616 64 64 LEU HA H 4.718 0.004 1 617 64 64 LEU HB2 H 1.555 0.001 2 618 64 64 LEU HB3 H 1.332 0.002 2 619 64 64 LEU HG H 1.530 0.000 1 620 64 64 LEU HD1 H 0.950 0.002 2 621 64 64 LEU HD2 H 0.930 0.002 2 622 64 64 LEU C C 175.357 0.000 1 623 64 64 LEU CA C 53.937 1.653 1 624 64 64 LEU CB C 47.077 0.033 1 625 64 64 LEU CG C 26.828 0.021 1 626 64 64 LEU CD1 C 26.771 0.033 2 627 64 64 LEU CD2 C 24.943 0.028 2 628 64 64 LEU N N 119.332 0.008 1 629 65 65 ASP H H 8.287 0.002 1 630 65 65 ASP HA H 4.793 0.004 1 631 65 65 ASP HB2 H 3.140 0.001 2 632 65 65 ASP HB3 H 2.779 0.002 2 633 65 65 ASP C C 175.652 0.000 1 634 65 65 ASP CA C 52.877 0.112 1 635 65 65 ASP CB C 41.818 0.008 1 636 65 65 ASP N N 121.569 0.015 1 637 66 66 ARG H H 8.860 0.000 1 638 66 66 ARG HA H 3.755 0.002 1 639 66 66 ARG HB2 H 2.111 0.000 2 640 66 66 ARG HB3 H 1.879 0.002 2 641 66 66 ARG HG2 H 1.552 0.001 2 642 66 66 ARG HG3 H 1.459 0.001 2 643 66 66 ARG HD2 H 3.407 0.003 2 644 66 66 ARG HD3 H 3.185 0.005 2 645 66 66 ARG C C 177.271 0.000 1 646 66 66 ARG CA C 60.564 0.055 1 647 66 66 ARG CB C 30.849 0.058 1 648 66 66 ARG CG C 27.924 0.020 1 649 66 66 ARG CD C 43.301 0.033 1 650 66 66 ARG N N 120.199 0.010 1 651 67 67 ALA H H 8.339 0.001 1 652 67 67 ALA HA H 4.084 0.002 1 653 67 67 ALA HB H 1.436 0.003 1 654 67 67 ALA C C 181.015 0.000 1 655 67 67 ALA CA C 55.176 0.034 1 656 67 67 ALA CB C 17.841 0.016 1 657 67 67 ALA N N 120.212 0.006 1 658 68 68 ALA H H 8.184 0.002 1 659 68 68 ALA HA H 4.155 0.001 1 660 68 68 ALA HB H 1.548 0.001 1 661 68 68 ALA C C 180.071 0.000 1 662 68 68 ALA CA C 54.950 0.031 1 663 68 68 ALA CB C 19.247 0.050 1 664 68 68 ALA N N 122.433 0.031 1 665 69 69 ALA H H 8.511 0.001 1 666 69 69 ALA HA H 3.832 0.003 1 667 69 69 ALA HB H 1.100 0.001 1 668 69 69 ALA C C 178.826 0.000 1 669 69 69 ALA CA C 55.530 0.046 1 670 69 69 ALA CB C 17.977 0.027 1 671 69 69 ALA N N 119.845 0.014 1 672 70 70 GLN H H 8.528 0.001 1 673 70 70 GLN HA H 3.600 0.001 1 674 70 70 GLN HB2 H 2.104 0.003 2 675 70 70 GLN HB3 H 2.014 0.000 2 676 70 70 GLN HG2 H 2.318 0.001 2 677 70 70 GLN HG3 H 2.118 0.009 2 678 70 70 GLN HE21 H 7.016 0.000 1 679 70 70 GLN HE22 H 6.831 0.000 1 680 70 70 GLN C C 177.832 0.000 1 681 70 70 GLN CA C 60.050 0.042 1 682 70 70 GLN CB C 28.175 0.027 1 683 70 70 GLN CG C 34.293 0.015 1 684 70 70 GLN N N 116.137 0.011 1 685 70 70 GLN NE2 N 109.874 0.005 1 686 71 71 ALA H H 7.625 0.001 1 687 71 71 ALA HA H 4.063 0.000 1 688 71 71 ALA HB H 1.438 0.003 1 689 71 71 ALA C C 180.495 0.000 1 690 71 71 ALA CA C 55.178 0.081 1 691 71 71 ALA CB C 17.896 0.043 1 692 71 71 ALA N N 120.118 0.008 1 693 72 72 LEU H H 8.068 0.001 1 694 72 72 LEU HA H 4.173 0.005 1 695 72 72 LEU HB2 H 1.858 0.005 2 696 72 72 LEU HB3 H 1.412 0.002 2 697 72 72 LEU HG H 1.859 0.004 1 698 72 72 LEU HD1 H 0.922 0.001 2 699 72 72 LEU HD2 H 0.894 0.001 2 700 72 72 LEU C C 180.674 0.000 1 701 72 72 LEU CA C 57.554 0.082 1 702 72 72 LEU CB C 42.767 0.069 1 703 72 72 LEU CG C 27.141 0.054 1 704 72 72 LEU CD1 C 22.858 0.056 2 705 72 72 LEU CD2 C 26.726 0.011 2 706 72 72 LEU N N 117.959 0.014 1 707 73 73 LEU H H 8.251 0.002 1 708 73 73 LEU HA H 4.114 0.004 1 709 73 73 LEU HB2 H 1.876 0.004 2 710 73 73 LEU HB3 H 1.410 0.002 2 711 73 73 LEU HG H 1.874 0.000 1 712 73 73 LEU HD1 H 0.822 0.000 2 713 73 73 LEU HD2 H 0.665 0.000 2 714 73 73 LEU C C 177.691 0.000 1 715 73 73 LEU CA C 56.724 0.033 1 716 73 73 LEU CB C 42.589 0.044 1 717 73 73 LEU CG C 27.030 0.000 1 718 73 73 LEU CD1 C 22.884 0.063 2 719 73 73 LEU CD2 C 26.172 0.061 2 720 73 73 LEU N N 119.237 0.021 1 721 74 74 ALA H H 7.765 0.002 1 722 74 74 ALA HA H 4.288 0.001 1 723 74 74 ALA HB H 1.454 0.002 1 724 74 74 ALA C C 178.222 0.000 1 725 74 74 ALA CA C 52.861 0.010 1 726 74 74 ALA CB C 19.198 0.066 1 727 74 74 ALA N N 120.421 0.009 1 728 75 75 GLY H H 7.895 0.002 1 729 75 75 GLY HA2 H 3.971 0.000 1 730 75 75 GLY HA3 H 3.971 0.000 1 731 75 75 GLY C C 174.299 0.000 1 732 75 75 GLY CA C 45.787 0.031 1 733 75 75 GLY N N 106.485 0.008 1 734 76 76 ARG H H 8.110 0.001 1 735 76 76 ARG HA H 4.502 0.003 1 736 76 76 ARG HB2 H 1.875 0.002 2 737 76 76 ARG HB3 H 1.717 0.001 2 738 76 76 ARG HG2 H 1.601 0.001 1 739 76 76 ARG HG3 H 1.601 0.001 1 740 76 76 ARG HD2 H 3.146 0.000 1 741 76 76 ARG HD3 H 3.146 0.000 1 742 76 76 ARG C C 175.750 0.000 1 743 76 76 ARG CA C 55.407 0.067 1 744 76 76 ARG CB C 31.303 0.088 1 745 76 76 ARG CG C 27.349 0.020 1 746 76 76 ARG CD C 43.332 0.006 1 747 76 76 ARG N N 119.703 0.015 1 748 77 77 THR H H 8.181 0.001 1 749 77 77 THR HA H 4.582 0.001 1 750 77 77 THR HB H 4.119 0.001 1 751 77 77 THR HG2 H 1.244 0.001 1 752 77 77 THR CA C 59.920 0.034 1 753 77 77 THR CB C 69.810 0.028 1 754 77 77 THR CG2 C 21.412 0.085 1 755 77 77 THR N N 116.771 0.056 1 756 78 78 PRO HA H 4.368 0.009 1 757 78 78 PRO HB2 H 2.271 0.002 2 758 78 78 PRO HB3 H 1.940 0.002 2 759 78 78 PRO HG2 H 2.066 0.000 2 760 78 78 PRO HG3 H 1.945 0.004 2 761 78 78 PRO HD2 H 3.848 0.004 2 762 78 78 PRO HD3 H 3.718 0.003 2 763 78 78 PRO C C 176.366 0.000 1 764 78 78 PRO CA C 63.154 0.074 1 765 78 78 PRO CB C 32.108 0.017 1 766 78 78 PRO CG C 27.337 0.140 1 767 78 78 PRO CD C 50.970 0.022 1 768 79 79 ALA H H 8.417 0.001 1 769 79 79 ALA HA H 4.246 0.000 1 770 79 79 ALA HB H 1.364 0.002 1 771 79 79 ALA C C 177.314 0.000 1 772 79 79 ALA CA C 52.398 0.019 1 773 79 79 ALA CB C 19.306 0.019 1 774 79 79 ALA N N 124.715 0.013 1 775 80 80 ALA H H 8.232 0.001 1 776 80 80 ALA HA H 4.290 0.001 1 777 80 80 ALA HB H 1.359 0.002 1 778 80 80 ALA C C 177.000 0.000 1 779 80 80 ALA CA C 52.010 0.000 1 780 80 80 ALA CB C 19.447 0.010 1 781 80 80 ALA N N 123.467 0.006 1 782 81 81 ALA H H 8.250 0.001 1 783 81 81 ALA HA H 4.562 0.000 1 784 81 81 ALA HB H 1.357 0.004 1 785 81 81 ALA CA C 50.431 0.057 1 786 81 81 ALA CB C 19.480 0.000 1 787 81 81 ALA N N 125.029 0.008 1 788 82 82 PRO HA H 4.412 0.003 1 789 82 82 PRO HB2 H 2.271 0.001 2 790 82 82 PRO HB3 H 1.865 0.001 2 791 82 82 PRO HG2 H 2.013 0.003 1 792 82 82 PRO HG3 H 2.013 0.003 1 793 82 82 PRO HD2 H 3.673 0.068 2 794 82 82 PRO HD3 H 3.791 0.002 2 795 82 82 PRO C C 176.531 0.000 1 796 82 82 PRO CA C 62.998 0.036 1 797 82 82 PRO CB C 32.083 0.038 1 798 82 82 PRO CG C 27.423 0.059 1 799 82 82 PRO CD C 50.457 0.038 1 800 83 83 ARG H H 8.384 0.001 1 801 83 83 ARG HA H 4.611 0.001 1 802 83 83 ARG HB2 H 1.889 0.002 2 803 83 83 ARG HB3 H 1.739 0.001 2 804 83 83 ARG HG2 H 1.721 0.002 1 805 83 83 ARG HG3 H 1.721 0.002 1 806 83 83 ARG HD2 H 3.223 0.004 1 807 83 83 ARG HD3 H 3.223 0.004 1 808 83 83 ARG CA C 53.778 0.051 1 809 83 83 ARG CB C 30.242 0.045 1 810 83 83 ARG CG C 26.832 0.002 1 811 83 83 ARG CD C 43.490 0.053 1 812 83 83 ARG N N 122.956 0.010 1 813 84 84 PRO HA H 4.232 0.001 1 814 84 84 PRO HB2 H 2.222 0.001 2 815 84 84 PRO HB3 H 1.894 0.000 2 816 84 84 PRO HG2 H 1.999 0.000 2 817 84 84 PRO HG3 H 1.969 0.004 2 818 84 84 PRO HD2 H 3.744 0.000 2 819 84 84 PRO HD3 H 3.624 0.002 2 820 84 84 PRO CA C 64.799 0.043 1 821 84 84 PRO CB C 32.060 0.008 1 822 84 84 PRO CG C 27.230 0.028 1 823 84 84 PRO CD C 50.379 0.020 1 stop_ save_