data_34494 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rhodospirillum rubrum oxidized CooT solution structure ; _BMRB_accession_number 34494 _BMRB_flat_file_name bmr34494.str _Entry_type original _Submission_date 2020-03-05 _Accession_date 2020-03-05 _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 Chagot B. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 388 "13C chemical shifts" 290 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-12 original BMRB . stop_ _Original_release_date 2020-03-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Rhodospirillum rubrum oxidized CooT solution structure ; _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 Chagot B. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 CooT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7403.457 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GPGSMCMAKVVLTKADGGRV EIGDVLEVRAEGGAVRVTTL FDEEHAFPGLAIGRVDLRSG VISLIEEQNR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 PRO 3 -1 GLY 4 0 SER 5 1 MET 6 2 CYS 7 3 MET 8 4 ALA 9 5 LYS 10 6 VAL 11 7 VAL 12 8 LEU 13 9 THR 14 10 LYS 15 11 ALA 16 12 ASP 17 13 GLY 18 14 GLY 19 15 ARG 20 16 VAL 21 17 GLU 22 18 ILE 23 19 GLY 24 20 ASP 25 21 VAL 26 22 LEU 27 23 GLU 28 24 VAL 29 25 ARG 30 26 ALA 31 27 GLU 32 28 GLY 33 29 GLY 34 30 ALA 35 31 VAL 36 32 ARG 37 33 VAL 38 34 THR 39 35 THR 40 36 LEU 41 37 PHE 42 38 ASP 43 39 GLU 44 40 GLU 45 41 HIS 46 42 ALA 47 43 PHE 48 44 PRO 49 45 GLY 50 46 LEU 51 47 ALA 52 48 ILE 53 49 GLY 54 50 ARG 55 51 VAL 56 52 ASP 57 53 LEU 58 54 ARG 59 55 SER 60 56 GLY 61 57 VAL 62 58 ILE 63 59 SER 64 60 LEU 65 61 ILE 66 62 GLU 67 63 GLU 68 64 GLN 69 65 ASN 70 66 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Rhodospirillum rubrum' 1085 Bacteria . Rhodospirillum rubrum cooT 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' 'NaP buffer' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HNCO' '3D H(CCO)NH' '3D HNCA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 1' _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 -3 1 GLY HA2 H 3.992 0.000 2 2 -3 1 GLY HA3 H 3.992 0.000 2 3 -3 1 GLY CA C 43.449 0.000 1 4 -2 2 PRO HA H 4.486 0.001 1 5 -2 2 PRO HB2 H 2.309 0.001 2 6 -2 2 PRO HB3 H 2.309 0.001 2 7 -2 2 PRO HG2 H 2.023 0.006 2 8 -2 2 PRO HG3 H 2.023 0.006 2 9 -2 2 PRO HD2 H 3.588 0.000 2 10 -2 2 PRO HD3 H 3.588 0.000 2 11 -2 2 PRO C C 177.377 0.000 1 12 -2 2 PRO CA C 63.455 0.042 1 13 -2 2 PRO CB C 32.275 0.035 1 14 -2 2 PRO CG C 27.148 0.024 1 15 -2 2 PRO CD C 49.673 0.055 1 16 -1 3 GLY H H 8.611 0.001 1 17 -1 3 GLY HA2 H 3.985 0.001 2 18 -1 3 GLY HA3 H 3.985 0.001 2 19 -1 3 GLY C C 174.077 0.000 1 20 -1 3 GLY CA C 45.313 0.064 1 21 -1 3 GLY N N 109.792 0.003 1 22 0 4 SER H H 8.143 0.000 1 23 0 4 SER HA H 4.496 0.005 1 24 0 4 SER HB2 H 3.876 0.003 2 25 0 4 SER HB3 H 3.832 0.002 2 26 0 4 SER C C 174.320 0.000 1 27 0 4 SER CA C 58.233 0.042 1 28 0 4 SER CB C 64.098 0.065 1 29 0 4 SER N N 115.354 0.013 1 30 1 5 MET H H 8.379 0.000 1 31 1 5 MET HA H 4.506 0.017 1 32 1 5 MET HB2 H 2.548 0.001 2 33 1 5 MET HB3 H 2.548 0.001 2 34 1 5 MET HG2 H 2.061 0.002 2 35 1 5 MET HG3 H 2.061 0.002 2 36 1 5 MET HE H 2.063 0.000 1 37 1 5 MET C C 175.828 0.000 1 38 1 5 MET CA C 55.891 0.039 1 39 1 5 MET CB C 32.021 0.446 1 40 1 5 MET CG C 33.300 0.050 1 41 1 5 MET CE C 17.186 0.000 1 42 1 5 MET N N 121.569 0.015 1 43 2 6 CYS H H 8.411 0.000 1 44 2 6 CYS HA H 4.701 0.015 1 45 2 6 CYS HB2 H 3.201 0.007 2 46 2 6 CYS HB3 H 3.116 0.007 2 47 2 6 CYS C C 173.313 0.000 1 48 2 6 CYS CA C 55.540 0.123 1 49 2 6 CYS CB C 42.528 0.059 1 50 2 6 CYS N N 119.766 0.000 1 51 3 7 MET H H 8.129 0.002 1 52 3 7 MET HA H 4.546 0.009 1 53 3 7 MET HB2 H 2.530 0.004 2 54 3 7 MET HB3 H 2.406 0.003 2 55 3 7 MET HG2 H 2.031 0.004 2 56 3 7 MET HG3 H 1.970 0.029 2 57 3 7 MET HE H 2.063 0.000 1 58 3 7 MET C C 174.899 0.000 1 59 3 7 MET CA C 55.470 0.044 1 60 3 7 MET CB C 32.135 0.070 1 61 3 7 MET CG C 34.464 0.081 1 62 3 7 MET CE C 17.178 0.000 1 63 3 7 MET N N 121.270 0.007 1 64 4 8 ALA H H 8.388 0.002 1 65 4 8 ALA HA H 4.985 0.002 1 66 4 8 ALA HB H 1.099 0.001 1 67 4 8 ALA C C 175.370 0.000 1 68 4 8 ALA CA C 50.705 0.046 1 69 4 8 ALA CB C 22.310 0.061 1 70 4 8 ALA N N 124.057 0.012 1 71 5 9 LYS H H 8.216 0.000 1 72 5 9 LYS HA H 5.258 0.003 1 73 5 9 LYS HB2 H 1.703 0.006 2 74 5 9 LYS HB3 H 1.664 0.005 2 75 5 9 LYS HG2 H 1.394 0.007 2 76 5 9 LYS HG3 H 1.295 0.002 2 77 5 9 LYS HD2 H 1.543 0.002 2 78 5 9 LYS HD3 H 1.543 0.002 2 79 5 9 LYS HE2 H 2.855 0.003 2 80 5 9 LYS HE3 H 2.790 0.001 2 81 5 9 LYS C C 175.308 0.000 1 82 5 9 LYS CA C 54.194 0.047 1 83 5 9 LYS CB C 35.857 0.070 1 84 5 9 LYS CG C 24.405 0.023 1 85 5 9 LYS CD C 29.668 0.028 1 86 5 9 LYS CE C 42.054 0.041 1 87 5 9 LYS N N 117.597 0.000 1 88 6 10 VAL H H 9.071 0.002 1 89 6 10 VAL HA H 5.270 0.008 1 90 6 10 VAL HB H 1.773 0.001 1 91 6 10 VAL HG1 H 0.749 0.001 2 92 6 10 VAL HG2 H 0.947 0.001 2 93 6 10 VAL C C 174.535 0.000 1 94 6 10 VAL CA C 59.931 0.066 1 95 6 10 VAL CB C 33.924 0.042 1 96 6 10 VAL CG1 C 21.723 0.157 1 97 6 10 VAL CG2 C 24.800 0.017 1 98 6 10 VAL N N 123.018 0.000 1 99 7 11 VAL H H 8.710 0.002 1 100 7 11 VAL HA H 5.120 0.018 1 101 7 11 VAL HB H 1.866 0.003 1 102 7 11 VAL HG1 H 0.832 0.001 2 103 7 11 VAL HG2 H 0.832 0.001 2 104 7 11 VAL C C 174.204 0.000 1 105 7 11 VAL CA C 59.985 0.046 1 106 7 11 VAL CB C 35.039 0.063 1 107 7 11 VAL CG1 C 21.236 0.059 1 108 7 11 VAL CG2 C 21.155 0.029 1 109 7 11 VAL N N 123.572 0.004 1 110 8 12 LEU H H 8.722 0.003 1 111 8 12 LEU HA H 4.701 0.009 1 112 8 12 LEU HB2 H 1.314 0.001 2 113 8 12 LEU HB3 H 1.479 0.001 2 114 8 12 LEU HG H 1.284 0.004 1 115 8 12 LEU HD1 H 0.364 0.001 2 116 8 12 LEU HD2 H 0.162 0.001 2 117 8 12 LEU C C 174.598 0.000 1 118 8 12 LEU CA C 54.376 0.047 1 119 8 12 LEU CB C 44.271 0.064 1 120 8 12 LEU CG C 26.622 0.055 1 121 8 12 LEU CD1 C 25.404 0.056 1 122 8 12 LEU CD2 C 26.511 0.040 1 123 8 12 LEU N N 124.469 0.007 1 124 9 13 THR H H 8.591 0.000 1 125 9 13 THR HA H 4.796 0.020 1 126 9 13 THR HB H 3.973 0.002 1 127 9 13 THR HG2 H 1.191 0.001 1 128 9 13 THR C C 174.568 0.000 1 129 9 13 THR CA C 61.548 0.073 1 130 9 13 THR CB C 69.757 0.291 1 131 9 13 THR CG2 C 21.486 0.026 1 132 9 13 THR N N 118.115 0.000 1 133 10 14 LYS H H 8.748 0.002 1 134 10 14 LYS HA H 4.363 0.004 1 135 10 14 LYS HB2 H 1.962 0.003 2 136 10 14 LYS HB3 H 1.868 0.005 2 137 10 14 LYS HG2 H 1.373 0.002 2 138 10 14 LYS HG3 H 1.373 0.002 2 139 10 14 LYS HD2 H 1.669 0.001 2 140 10 14 LYS HD3 H 1.669 0.001 2 141 10 14 LYS HE2 H 3.014 0.001 2 142 10 14 LYS HE3 H 2.870 0.001 2 143 10 14 LYS C C 178.400 0.000 1 144 10 14 LYS CA C 55.744 0.016 1 145 10 14 LYS CB C 34.020 0.067 1 146 10 14 LYS CG C 25.453 0.021 1 147 10 14 LYS CD C 29.109 0.031 1 148 10 14 LYS CE C 41.605 0.020 1 149 10 14 LYS N N 125.471 0.000 1 150 11 15 ALA H H 8.971 0.002 1 151 11 15 ALA HA H 4.109 0.001 1 152 11 15 ALA HB H 1.462 0.001 1 153 11 15 ALA C C 178.408 0.000 1 154 11 15 ALA CA C 54.977 0.052 1 155 11 15 ALA CB C 18.265 0.075 1 156 11 15 ALA N N 124.997 0.000 1 157 12 16 ASP H H 7.778 0.002 1 158 12 16 ASP HA H 4.497 0.003 1 159 12 16 ASP HB2 H 3.031 0.003 2 160 12 16 ASP HB3 H 2.600 0.003 2 161 12 16 ASP C C 176.989 0.000 1 162 12 16 ASP CA C 53.338 0.108 1 163 12 16 ASP CB C 39.970 0.070 1 164 12 16 ASP N N 113.874 0.000 1 165 13 17 GLY H H 8.121 0.002 1 166 13 17 GLY HA2 H 4.341 0.005 2 167 13 17 GLY HA3 H 3.567 0.000 2 168 13 17 GLY C C 175.078 0.000 1 169 13 17 GLY CA C 44.866 0.082 1 170 13 17 GLY N N 108.964 0.000 1 171 14 18 GLY H H 8.487 0.001 1 172 14 18 GLY HA2 H 4.023 0.003 2 173 14 18 GLY HA3 H 3.744 0.003 2 174 14 18 GLY C C 172.215 0.000 1 175 14 18 GLY CA C 45.478 0.043 1 176 14 18 GLY N N 110.032 0.004 1 177 15 19 ARG H H 8.454 0.002 1 178 15 19 ARG HA H 5.081 0.010 1 179 15 19 ARG HB2 H 1.738 0.001 2 180 15 19 ARG HB3 H 1.738 0.001 2 181 15 19 ARG HG2 H 1.594 0.001 2 182 15 19 ARG HG3 H 1.505 0.003 2 183 15 19 ARG HD2 H 3.135 0.002 2 184 15 19 ARG HD3 H 3.135 0.002 2 185 15 19 ARG HE H 7.329 0.000 1 186 15 19 ARG C C 176.189 0.000 1 187 15 19 ARG CA C 55.305 0.073 1 188 15 19 ARG CB C 32.642 0.051 1 189 15 19 ARG CG C 27.610 0.033 1 190 15 19 ARG CD C 43.572 0.036 1 191 15 19 ARG N N 122.673 0.000 1 192 15 19 ARG NE N 84.796 0.006 1 193 16 20 VAL H H 8.865 0.002 1 194 16 20 VAL HA H 4.238 0.002 1 195 16 20 VAL HB H 1.770 0.001 1 196 16 20 VAL HG1 H 0.873 0.007 2 197 16 20 VAL HG2 H 0.837 0.006 2 198 16 20 VAL C C 173.687 0.000 1 199 16 20 VAL CA C 61.660 0.026 1 200 16 20 VAL CB C 34.835 0.066 1 201 16 20 VAL CG1 C 21.093 0.083 1 202 16 20 VAL CG2 C 20.836 0.054 1 203 16 20 VAL N N 126.310 0.000 1 204 17 21 GLU H H 8.377 0.002 1 205 17 21 GLU HA H 5.417 0.002 1 206 17 21 GLU HB2 H 1.841 0.002 2 207 17 21 GLU HB3 H 1.841 0.002 2 208 17 21 GLU HG2 H 2.153 0.006 2 209 17 21 GLU HG3 H 2.031 0.005 2 210 17 21 GLU C C 175.747 0.000 1 211 17 21 GLU CA C 54.237 0.050 1 212 17 21 GLU CB C 32.621 0.089 1 213 17 21 GLU CG C 36.732 0.056 1 214 17 21 GLU N N 124.221 0.000 1 215 18 22 ILE H H 9.308 0.002 1 216 18 22 ILE HA H 4.228 0.002 1 217 18 22 ILE HB H 1.507 0.002 1 218 18 22 ILE HG12 H 1.245 0.003 2 219 18 22 ILE HG13 H 0.857 0.004 2 220 18 22 ILE HG2 H 0.810 0.002 1 221 18 22 ILE HD1 H 0.554 0.002 1 222 18 22 ILE C C 174.943 0.000 1 223 18 22 ILE CA C 60.437 0.041 1 224 18 22 ILE CB C 40.708 0.072 1 225 18 22 ILE CG1 C 27.099 0.020 1 226 18 22 ILE CG2 C 17.592 0.017 1 227 18 22 ILE CD1 C 13.622 0.015 1 228 18 22 ILE N N 126.145 0.000 1 229 19 23 GLY H H 8.505 0.002 1 230 19 23 GLY HA2 H 4.581 0.007 2 231 19 23 GLY HA3 H 3.790 0.002 2 232 19 23 GLY C C 173.104 0.000 1 233 19 23 GLY CA C 43.991 0.063 1 234 19 23 GLY N N 113.054 0.001 1 235 20 24 ASP H H 8.599 0.001 1 236 20 24 ASP HA H 4.328 0.005 1 237 20 24 ASP HB2 H 3.000 0.002 2 238 20 24 ASP HB3 H 2.761 0.003 2 239 20 24 ASP C C 174.899 0.000 1 240 20 24 ASP CA C 55.323 0.037 1 241 20 24 ASP CB C 39.560 0.050 1 242 20 24 ASP N N 114.138 0.000 1 243 21 25 VAL H H 8.199 0.000 1 244 21 25 VAL HA H 3.620 0.003 1 245 21 25 VAL HB H 1.709 0.004 1 246 21 25 VAL HG1 H 0.763 0.002 2 247 21 25 VAL HG2 H 0.737 0.001 2 248 21 25 VAL C C 174.990 0.000 1 249 21 25 VAL CA C 64.668 0.074 1 250 21 25 VAL CB C 32.496 0.081 1 251 21 25 VAL CG1 C 23.406 0.066 1 252 21 25 VAL CG2 C 22.556 0.051 1 253 21 25 VAL N N 117.014 0.000 1 254 22 26 LEU H H 8.669 0.000 1 255 22 26 LEU HA H 4.607 0.004 1 256 22 26 LEU HB2 H 1.436 0.006 2 257 22 26 LEU HB3 H 1.285 0.001 2 258 22 26 LEU HG H 1.471 0.004 1 259 22 26 LEU HD1 H 0.815 0.001 2 260 22 26 LEU HD2 H 0.853 0.001 2 261 22 26 LEU C C 175.776 0.000 1 262 22 26 LEU CA C 55.202 0.031 1 263 22 26 LEU CB C 45.223 0.044 1 264 22 26 LEU CG C 27.106 0.036 1 265 22 26 LEU CD1 C 24.403 0.447 1 266 22 26 LEU CD2 C 25.439 0.056 1 267 22 26 LEU N N 124.076 0.000 1 268 23 27 GLU H H 7.730 0.000 1 269 23 27 GLU HA H 5.291 0.003 1 270 23 27 GLU HB2 H 2.122 0.002 2 271 23 27 GLU HB3 H 1.933 0.001 2 272 23 27 GLU HG2 H 2.240 0.002 2 273 23 27 GLU HG3 H 2.130 0.005 2 274 23 27 GLU C C 174.051 0.000 1 275 23 27 GLU CA C 55.163 0.027 1 276 23 27 GLU CB C 33.653 0.099 1 277 23 27 GLU CG C 37.235 0.024 1 278 23 27 GLU N N 117.558 0.000 1 279 24 28 VAL H H 8.668 0.001 1 280 24 28 VAL HA H 5.057 0.017 1 281 24 28 VAL HB H 1.772 0.002 1 282 24 28 VAL HG1 H 0.882 0.002 2 283 24 28 VAL HG2 H 0.866 0.005 2 284 24 28 VAL C C 174.167 0.000 1 285 24 28 VAL CA C 60.715 0.103 1 286 24 28 VAL CB C 35.010 0.060 1 287 24 28 VAL CG1 C 23.291 0.040 1 288 24 28 VAL CG2 C 23.200 0.051 1 289 24 28 VAL N N 123.263 0.018 1 290 25 29 ARG H H 9.272 0.001 1 291 25 29 ARG HA H 5.160 0.006 1 292 25 29 ARG HB2 H 1.814 0.001 2 293 25 29 ARG HB3 H 1.814 0.001 2 294 25 29 ARG HG2 H 1.593 0.000 2 295 25 29 ARG HG3 H 1.510 0.003 2 296 25 29 ARG HD2 H 3.186 0.003 2 297 25 29 ARG HD3 H 3.088 0.003 2 298 25 29 ARG HE H 7.476 0.001 1 299 25 29 ARG C C 173.369 0.000 1 300 25 29 ARG CA C 54.877 0.013 1 301 25 29 ARG CB C 34.431 0.053 1 302 25 29 ARG CG C 27.460 0.017 1 303 25 29 ARG CD C 43.560 0.102 1 304 25 29 ARG N N 125.462 0.000 1 305 25 29 ARG NE N 84.141 0.001 1 306 26 30 ALA H H 9.048 0.000 1 307 26 30 ALA HA H 5.246 0.004 1 308 26 30 ALA HB H 1.493 0.001 1 309 26 30 ALA C C 175.823 0.000 1 310 26 30 ALA CA C 51.092 0.061 1 311 26 30 ALA CB C 19.523 0.083 1 312 26 30 ALA N N 129.416 0.000 1 313 27 31 GLU H H 8.580 0.001 1 314 27 31 GLU HA H 4.610 0.002 1 315 27 31 GLU HB2 H 1.992 0.001 2 316 27 31 GLU HB3 H 1.942 0.001 2 317 27 31 GLU HG2 H 2.130 0.003 2 318 27 31 GLU HG3 H 2.130 0.003 2 319 27 31 GLU C C 176.911 0.000 1 320 27 31 GLU CA C 55.725 0.040 1 321 27 31 GLU CB C 32.575 0.093 1 322 27 31 GLU CG C 35.845 0.026 1 323 27 31 GLU N N 122.736 0.000 1 324 28 32 GLY H H 9.240 0.002 1 325 28 32 GLY HA2 H 3.897 0.011 2 326 28 32 GLY HA3 H 3.897 0.011 2 327 28 32 GLY C C 175.498 0.000 1 328 28 32 GLY CA C 47.195 0.042 1 329 28 32 GLY N N 114.046 0.005 1 330 29 33 GLY H H 9.025 0.001 1 331 29 33 GLY HA2 H 4.123 0.003 2 332 29 33 GLY HA3 H 3.852 0.003 2 333 29 33 GLY C C 173.593 0.000 1 334 29 33 GLY CA C 45.499 0.047 1 335 29 33 GLY N N 108.727 0.002 1 336 30 34 ALA H H 7.675 0.000 1 337 30 34 ALA HA H 5.068 0.007 1 338 30 34 ALA HB H 1.254 0.001 1 339 30 34 ALA C C 175.998 0.000 1 340 30 34 ALA CA C 50.850 0.043 1 341 30 34 ALA CB C 22.604 0.073 1 342 30 34 ALA N N 121.428 0.000 1 343 31 35 VAL H H 7.773 0.000 1 344 31 35 VAL HA H 4.969 0.007 1 345 31 35 VAL HB H 1.833 0.003 1 346 31 35 VAL HG1 H 0.813 0.001 2 347 31 35 VAL HG2 H 0.809 0.002 2 348 31 35 VAL C C 175.062 0.000 1 349 31 35 VAL CA C 61.132 0.075 1 350 31 35 VAL CB C 33.797 0.103 1 351 31 35 VAL CG1 C 22.149 0.026 1 352 31 35 VAL CG2 C 23.237 0.075 1 353 31 35 VAL N N 117.986 0.000 1 354 32 36 ARG H H 9.530 0.000 1 355 32 36 ARG HA H 5.326 0.005 1 356 32 36 ARG HB2 H 1.778 0.003 2 357 32 36 ARG HB3 H 1.658 0.002 2 358 32 36 ARG HG2 H 1.569 0.004 2 359 32 36 ARG HG3 H 1.427 0.002 2 360 32 36 ARG HD2 H 3.090 0.002 2 361 32 36 ARG HD3 H 3.090 0.002 2 362 32 36 ARG HE H 7.448 0.000 1 363 32 36 ARG C C 175.914 0.000 1 364 32 36 ARG CA C 54.693 0.031 1 365 32 36 ARG CB C 32.509 0.057 1 366 32 36 ARG CG C 27.960 0.024 1 367 32 36 ARG CD C 43.268 0.038 1 368 32 36 ARG N N 127.104 0.000 1 369 32 36 ARG NE N 84.143 0.002 1 370 33 37 VAL H H 9.437 0.000 1 371 33 37 VAL HA H 4.844 0.008 1 372 33 37 VAL HB H 2.266 0.001 1 373 33 37 VAL HG1 H 1.041 0.001 2 374 33 37 VAL HG2 H 1.131 0.001 2 375 33 37 VAL C C 174.525 0.000 1 376 33 37 VAL CA C 61.315 0.057 1 377 33 37 VAL CB C 35.338 0.059 1 378 33 37 VAL CG1 C 22.865 0.040 1 379 33 37 VAL CG2 C 22.080 0.035 1 380 33 37 VAL N N 126.583 0.008 1 381 34 38 THR H H 9.244 0.000 1 382 34 38 THR HA H 5.403 0.006 1 383 34 38 THR HB H 4.025 0.002 1 384 34 38 THR HG2 H 1.364 0.001 1 385 34 38 THR C C 175.540 0.000 1 386 34 38 THR CA C 61.804 0.050 1 387 34 38 THR CB C 70.584 0.078 1 388 34 38 THR CG2 C 21.797 0.028 1 389 34 38 THR N N 124.197 0.000 1 390 35 39 THR H H 9.049 0.000 1 391 35 39 THR HA H 5.270 0.004 1 392 35 39 THR HB H 4.778 0.004 1 393 35 39 THR HG2 H 1.316 0.001 1 394 35 39 THR C C 175.582 0.000 1 395 35 39 THR CA C 60.101 0.027 1 396 35 39 THR CB C 72.701 0.213 1 397 35 39 THR CG2 C 21.721 0.032 1 398 35 39 THR N N 117.735 0.033 1 399 36 40 LEU H H 8.748 0.010 1 400 36 40 LEU HA H 3.929 0.002 1 401 36 40 LEU HB2 H 1.276 0.001 2 402 36 40 LEU HB3 H 1.067 0.001 2 403 36 40 LEU HG H 1.047 0.005 1 404 36 40 LEU HD1 H 0.754 0.002 2 405 36 40 LEU HD2 H 0.684 0.002 2 406 36 40 LEU C C 176.248 0.000 1 407 36 40 LEU CA C 56.849 0.022 1 408 36 40 LEU CB C 43.469 0.049 1 409 36 40 LEU CG C 26.730 0.048 1 410 36 40 LEU CD1 C 24.072 0.041 1 411 36 40 LEU CD2 C 25.008 0.052 1 412 36 40 LEU N N 119.413 0.040 1 413 37 41 PHE H H 7.648 0.001 1 414 37 41 PHE HA H 4.747 0.011 1 415 37 41 PHE HB2 H 3.507 0.002 2 416 37 41 PHE HB3 H 2.818 0.003 2 417 37 41 PHE HD1 H 7.293 0.004 1 418 37 41 PHE HD2 H 7.293 0.004 1 419 37 41 PHE HE1 H 7.390 0.004 1 420 37 41 PHE HE2 H 7.390 0.004 1 421 37 41 PHE HZ H 7.294 0.001 1 422 37 41 PHE C C 174.663 0.000 1 423 37 41 PHE CA C 56.831 0.093 1 424 37 41 PHE CB C 38.060 0.074 1 425 37 41 PHE CD1 C 131.642 0.020 1 426 37 41 PHE CE1 C 131.627 0.000 1 427 37 41 PHE CZ C 129.906 0.060 1 428 37 41 PHE N N 115.155 0.009 1 429 38 42 ASP H H 7.998 0.000 1 430 38 42 ASP HA H 4.381 0.002 1 431 38 42 ASP HB2 H 2.965 0.002 2 432 38 42 ASP HB3 H 2.788 0.002 2 433 38 42 ASP C C 175.047 0.000 1 434 38 42 ASP CA C 55.353 0.064 1 435 38 42 ASP CB C 39.472 0.072 1 436 38 42 ASP N N 115.765 0.000 1 437 39 43 GLU H H 7.383 0.000 1 438 39 43 GLU HA H 4.405 0.003 1 439 39 43 GLU HB2 H 1.972 0.003 2 440 39 43 GLU HB3 H 1.896 0.001 2 441 39 43 GLU HG2 H 2.214 0.001 2 442 39 43 GLU HG3 H 2.100 0.005 2 443 39 43 GLU C C 175.234 0.000 1 444 39 43 GLU CA C 55.728 0.052 1 445 39 43 GLU CB C 31.093 0.075 1 446 39 43 GLU CG C 36.351 0.064 1 447 39 43 GLU N N 117.612 0.003 1 448 40 44 GLU H H 8.417 0.000 1 449 40 44 GLU HA H 5.232 0.013 1 450 40 44 GLU HB2 H 1.842 0.001 2 451 40 44 GLU HB3 H 1.842 0.001 2 452 40 44 GLU HG2 H 2.134 0.002 2 453 40 44 GLU HG3 H 2.039 0.002 2 454 40 44 GLU C C 175.728 0.000 1 455 40 44 GLU CA C 55.069 0.067 1 456 40 44 GLU CB C 32.488 0.064 1 457 40 44 GLU CG C 36.860 0.048 1 458 40 44 GLU N N 122.668 0.000 1 459 41 45 HIS H H 8.894 0.000 1 460 41 45 HIS HA H 4.652 0.006 1 461 41 45 HIS HB2 H 2.818 0.003 2 462 41 45 HIS HB3 H 2.782 0.003 2 463 41 45 HIS HD2 H 6.696 0.002 1 464 41 45 HIS HE1 H 8.202 0.001 1 465 41 45 HIS C C 173.226 0.000 1 466 41 45 HIS CA C 54.309 0.082 1 467 41 45 HIS CB C 33.510 0.069 1 468 41 45 HIS CD2 C 118.402 0.011 1 469 41 45 HIS CE1 C 138.218 0.022 1 470 41 45 HIS N N 122.779 0.000 1 471 41 45 HIS ND1 N 207.969 0.000 1 472 41 45 HIS NE2 N 174.684 0.004 1 473 42 46 ALA H H 8.605 0.002 1 474 42 46 ALA HA H 5.187 0.003 1 475 42 46 ALA HB H 1.186 0.001 1 476 42 46 ALA C C 176.344 0.000 1 477 42 46 ALA CA C 50.895 0.044 1 478 42 46 ALA CB C 21.294 0.080 1 479 42 46 ALA N N 126.201 0.022 1 480 43 47 PHE H H 9.165 0.000 1 481 43 47 PHE HA H 5.066 0.002 1 482 43 47 PHE HB2 H 3.052 0.004 2 483 43 47 PHE HB3 H 2.794 0.002 2 484 43 47 PHE HD1 H 7.103 0.003 1 485 43 47 PHE HD2 H 7.103 0.003 1 486 43 47 PHE HE1 H 7.010 0.002 1 487 43 47 PHE HE2 H 7.010 0.002 1 488 43 47 PHE HZ H 7.004 0.000 1 489 43 47 PHE CA C 54.860 0.021 1 490 43 47 PHE CB C 41.080 0.066 1 491 43 47 PHE CD1 C 132.184 0.030 1 492 43 47 PHE CE1 C 130.658 0.000 1 493 43 47 PHE CZ C 128.953 0.000 1 494 43 47 PHE N N 119.895 0.000 1 495 44 48 PRO HA H 4.655 0.001 1 496 44 48 PRO HB2 H 2.407 0.002 2 497 44 48 PRO HB3 H 2.020 0.007 2 498 44 48 PRO HG2 H 2.175 0.002 2 499 44 48 PRO HG3 H 1.983 0.004 2 500 44 48 PRO HD2 H 3.914 0.002 2 501 44 48 PRO HD3 H 3.651 0.003 2 502 44 48 PRO C C 178.196 0.000 1 503 44 48 PRO CA C 63.019 0.083 1 504 44 48 PRO CB C 32.392 0.047 1 505 44 48 PRO CG C 27.510 0.049 1 506 44 48 PRO CD C 51.309 0.070 1 507 45 49 GLY H H 8.854 0.000 1 508 45 49 GLY HA2 H 4.164 0.005 2 509 45 49 GLY HA3 H 3.899 0.004 2 510 45 49 GLY C C 173.602 0.000 1 511 45 49 GLY CA C 46.411 0.112 1 512 45 49 GLY N N 110.240 0.003 1 513 46 50 LEU H H 6.863 0.000 1 514 46 50 LEU HA H 5.174 0.004 1 515 46 50 LEU HB2 H 1.616 0.009 2 516 46 50 LEU HB3 H 1.449 0.006 2 517 46 50 LEU HG H 1.575 0.009 1 518 46 50 LEU HD1 H 0.734 0.001 2 519 46 50 LEU HD2 H 0.690 0.000 2 520 46 50 LEU C C 174.065 0.000 1 521 46 50 LEU CA C 53.108 0.041 1 522 46 50 LEU CB C 43.948 0.069 1 523 46 50 LEU CG C 27.427 0.097 1 524 46 50 LEU CD1 C 22.691 0.035 1 525 46 50 LEU CD2 C 28.223 0.043 1 526 46 50 LEU N N 117.193 0.020 1 527 47 51 ALA H H 9.094 0.000 1 528 47 51 ALA HA H 4.345 0.002 1 529 47 51 ALA HB H 1.178 0.001 1 530 47 51 ALA C C 176.046 0.000 1 531 47 51 ALA CA C 49.968 0.061 1 532 47 51 ALA CB C 22.395 0.072 1 533 47 51 ALA N N 120.282 0.005 1 534 48 52 ILE H H 8.768 0.000 1 535 48 52 ILE HA H 3.930 0.007 1 536 48 52 ILE HB H 1.756 0.004 1 537 48 52 ILE HG12 H 1.617 0.002 2 538 48 52 ILE HG13 H 0.461 0.005 2 539 48 52 ILE HG2 H 0.557 0.002 1 540 48 52 ILE HD1 H 0.603 0.001 1 541 48 52 ILE C C 174.772 0.000 1 542 48 52 ILE CA C 62.567 0.076 1 543 48 52 ILE CB C 37.430 0.086 1 544 48 52 ILE CG1 C 27.816 0.048 1 545 48 52 ILE CG2 C 18.198 0.028 1 546 48 52 ILE CD1 C 13.835 0.024 1 547 48 52 ILE N N 119.887 0.000 1 548 49 53 GLY H H 8.888 0.000 1 549 49 53 GLY HA2 H 4.336 0.003 2 550 49 53 GLY HA3 H 3.638 0.002 2 551 49 53 GLY C C 173.363 0.000 1 552 49 53 GLY CA C 47.012 0.027 1 553 49 53 GLY N N 116.200 0.002 1 554 50 54 ARG H H 7.774 0.000 1 555 50 54 ARG HA H 5.113 0.028 1 556 50 54 ARG HB2 H 1.927 0.003 2 557 50 54 ARG HB3 H 1.798 0.004 2 558 50 54 ARG HG2 H 1.555 0.001 2 559 50 54 ARG HG3 H 1.482 0.000 2 560 50 54 ARG HD2 H 3.188 0.004 2 561 50 54 ARG HD3 H 3.080 0.008 2 562 50 54 ARG HE H 7.572 0.000 1 563 50 54 ARG C C 173.818 0.000 1 564 50 54 ARG CA C 55.799 0.051 1 565 50 54 ARG CB C 34.046 0.093 1 566 50 54 ARG CG C 28.008 0.058 1 567 50 54 ARG CD C 43.748 0.026 1 568 50 54 ARG N N 119.211 0.000 1 569 50 54 ARG NE N 84.426 0.005 1 570 51 55 VAL H H 9.434 0.000 1 571 51 55 VAL HA H 4.297 0.004 1 572 51 55 VAL HB H 2.024 0.004 1 573 51 55 VAL HG1 H 0.766 0.001 2 574 51 55 VAL HG2 H 0.824 0.001 2 575 51 55 VAL C C 173.222 0.000 1 576 51 55 VAL CA C 61.571 0.060 1 577 51 55 VAL CB C 33.852 0.076 1 578 51 55 VAL CG1 C 20.881 0.121 1 579 51 55 VAL CG2 C 20.907 0.108 1 580 51 55 VAL N N 125.069 0.000 1 581 52 56 ASP H H 8.538 0.000 1 582 52 56 ASP HA H 5.123 0.002 1 583 52 56 ASP HB2 H 3.209 0.005 2 584 52 56 ASP HB3 H 2.416 0.003 2 585 52 56 ASP C C 176.643 0.000 1 586 52 56 ASP CA C 52.708 0.116 1 587 52 56 ASP CB C 41.743 0.054 1 588 52 56 ASP N N 126.497 0.000 1 589 53 57 LEU H H 8.646 0.002 1 590 53 57 LEU HA H 4.194 0.003 1 591 53 57 LEU HB2 H 1.933 0.002 2 592 53 57 LEU HB3 H 1.933 0.002 2 593 53 57 LEU HG H 1.614 0.003 1 594 53 57 LEU HD1 H 0.597 0.001 2 595 53 57 LEU HD2 H 0.711 0.001 2 596 53 57 LEU C C 178.028 0.000 1 597 53 57 LEU CA C 55.738 0.040 1 598 53 57 LEU CB C 38.745 0.047 1 599 53 57 LEU CG C 27.784 0.036 1 600 53 57 LEU CD1 C 23.162 0.039 1 601 53 57 LEU CD2 C 24.355 0.028 1 602 53 57 LEU N N 124.544 0.046 1 603 54 58 ARG H H 8.554 0.000 1 604 54 58 ARG HA H 4.253 0.009 1 605 54 58 ARG HB2 H 2.082 0.003 2 606 54 58 ARG HB3 H 1.962 0.004 2 607 54 58 ARG HG2 H 1.696 0.002 2 608 54 58 ARG HG3 H 1.696 0.002 2 609 54 58 ARG HD2 H 3.249 0.005 2 610 54 58 ARG HD3 H 3.186 0.001 2 611 54 58 ARG HE H 7.537 0.001 1 612 54 58 ARG C C 178.105 0.000 1 613 54 58 ARG CA C 58.892 0.049 1 614 54 58 ARG CB C 29.880 0.092 1 615 54 58 ARG CG C 27.630 0.074 1 616 54 58 ARG CD C 43.586 0.038 1 617 54 58 ARG N N 119.721 0.000 1 618 54 58 ARG NE N 84.575 0.002 1 619 55 59 SER H H 7.536 0.002 1 620 55 59 SER HA H 4.474 0.016 1 621 55 59 SER HB2 H 3.782 0.011 2 622 55 59 SER HB3 H 3.782 0.011 2 623 55 59 SER C C 175.726 0.000 1 624 55 59 SER CA C 58.014 0.135 1 625 55 59 SER CB C 64.299 0.104 1 626 55 59 SER N N 110.314 0.009 1 627 56 60 GLY H H 8.059 0.000 1 628 56 60 GLY HA2 H 4.169 0.005 2 629 56 60 GLY HA3 H 3.725 0.005 2 630 56 60 GLY C C 173.640 0.000 1 631 56 60 GLY CA C 46.890 0.046 1 632 56 60 GLY N N 112.281 0.000 1 633 57 61 VAL H H 7.835 0.000 1 634 57 61 VAL HA H 4.721 0.006 1 635 57 61 VAL HB H 1.839 0.003 1 636 57 61 VAL HG1 H 0.797 0.002 2 637 57 61 VAL HG2 H 0.797 0.002 2 638 57 61 VAL C C 175.718 0.000 1 639 57 61 VAL CA C 62.188 0.063 1 640 57 61 VAL CB C 34.899 0.048 1 641 57 61 VAL CG1 C 21.850 0.000 1 642 57 61 VAL CG2 C 21.827 0.044 1 643 57 61 VAL N N 119.088 0.007 1 644 58 62 ILE H H 9.354 0.005 1 645 58 62 ILE HA H 4.949 0.012 1 646 58 62 ILE HB H 1.838 0.005 1 647 58 62 ILE HG12 H 1.630 0.002 2 648 58 62 ILE HG13 H 0.972 0.001 2 649 58 62 ILE HG2 H 0.840 0.002 1 650 58 62 ILE HD1 H 0.688 0.001 1 651 58 62 ILE C C 174.425 0.000 1 652 58 62 ILE CA C 59.925 0.051 1 653 58 62 ILE CB C 39.950 0.061 1 654 58 62 ILE CG1 C 28.466 0.038 1 655 58 62 ILE CG2 C 17.533 0.025 1 656 58 62 ILE CD1 C 15.310 0.032 1 657 58 62 ILE N N 131.138 0.000 1 658 59 63 SER H H 9.313 0.000 1 659 59 63 SER HA H 5.289 0.002 1 660 59 63 SER HB2 H 3.811 0.003 2 661 59 63 SER HB3 H 3.752 0.004 2 662 59 63 SER C C 174.709 0.000 1 663 59 63 SER CA C 57.181 0.041 1 664 59 63 SER CB C 64.191 0.036 1 665 59 63 SER N N 122.583 0.000 1 666 60 64 LEU H H 8.637 0.003 1 667 60 64 LEU HA H 5.168 0.002 1 668 60 64 LEU HB2 H 1.769 0.003 2 669 60 64 LEU HB3 H 1.405 0.002 2 670 60 64 LEU HG H 1.640 0.002 1 671 60 64 LEU HD1 H 0.688 0.001 2 672 60 64 LEU HD2 H 0.451 0.001 2 673 60 64 LEU C C 175.883 0.000 1 674 60 64 LEU CA C 53.113 0.031 1 675 60 64 LEU CB C 42.333 0.072 1 676 60 64 LEU CG C 27.176 0.003 1 677 60 64 LEU CD1 C 23.846 0.045 1 678 60 64 LEU CD2 C 26.052 0.047 1 679 60 64 LEU N N 123.990 0.009 1 680 61 65 ILE H H 8.735 0.000 1 681 61 65 ILE HA H 4.747 0.010 1 682 61 65 ILE HB H 1.908 0.001 1 683 61 65 ILE HG12 H 1.278 0.000 2 684 61 65 ILE HG13 H 0.774 0.002 2 685 61 65 ILE HG2 H 0.854 0.001 1 686 61 65 ILE HD1 H 0.869 0.001 1 687 61 65 ILE C C 174.224 0.000 1 688 61 65 ILE CA C 59.066 0.082 1 689 61 65 ILE CB C 42.487 0.111 1 690 61 65 ILE CG1 C 25.931 0.040 1 691 61 65 ILE CG2 C 18.007 0.028 1 692 61 65 ILE CD1 C 13.745 0.039 1 693 61 65 ILE N N 116.744 0.006 1 694 62 66 GLU H H 8.667 0.000 1 695 62 66 GLU HA H 4.346 0.006 1 696 62 66 GLU HB2 H 2.070 0.003 2 697 62 66 GLU HB3 H 1.914 0.002 2 698 62 66 GLU HG2 H 2.308 0.001 2 699 62 66 GLU HG3 H 2.261 0.001 2 700 62 66 GLU C C 176.875 0.000 1 701 62 66 GLU CA C 57.136 0.030 1 702 62 66 GLU CB C 30.189 0.096 1 703 62 66 GLU CG C 36.776 0.017 1 704 62 66 GLU N N 122.279 0.000 1 705 63 67 GLU H H 8.285 0.001 1 706 63 67 GLU HA H 4.093 0.004 1 707 63 67 GLU HB2 H 1.814 0.002 2 708 63 67 GLU HB3 H 1.814 0.002 2 709 63 67 GLU HG2 H 2.110 0.001 2 710 63 67 GLU HG3 H 2.110 0.001 2 711 63 67 GLU C C 176.397 0.000 1 712 63 67 GLU CA C 57.157 0.050 1 713 63 67 GLU CB C 30.226 0.106 1 714 63 67 GLU CG C 36.008 0.013 1 715 63 67 GLU N N 123.610 0.000 1 716 64 68 GLN H H 8.584 0.002 1 717 64 68 GLN HA H 4.319 0.002 1 718 64 68 GLN HB2 H 2.083 0.002 2 719 64 68 GLN HB3 H 1.958 0.002 2 720 64 68 GLN HG2 H 2.356 0.001 2 721 64 68 GLN HG3 H 2.356 0.001 2 722 64 68 GLN HE21 H 7.595 0.000 2 723 64 68 GLN HE22 H 6.877 0.000 2 724 64 68 GLN C C 175.690 0.000 1 725 64 68 GLN CA C 55.864 0.045 1 726 64 68 GLN CB C 29.561 0.054 1 727 64 68 GLN CG C 33.761 0.026 1 728 64 68 GLN N N 121.432 0.005 1 729 64 68 GLN NE2 N 112.826 0.001 1 730 65 69 ASN H H 8.515 0.000 1 731 65 69 ASN HA H 4.723 0.001 1 732 65 69 ASN HB2 H 2.715 0.001 2 733 65 69 ASN HB3 H 2.856 0.001 2 734 65 69 ASN HD21 H 7.623 0.000 2 735 65 69 ASN HD22 H 6.917 0.000 2 736 65 69 ASN C C 174.161 0.000 1 737 65 69 ASN CA C 53.341 0.046 1 738 65 69 ASN CB C 38.819 0.070 1 739 65 69 ASN N N 120.298 0.005 1 740 65 69 ASN ND2 N 113.117 0.001 1 741 66 70 ARG H H 7.873 0.000 1 742 66 70 ARG HA H 4.135 0.000 1 743 66 70 ARG HB2 H 1.812 0.002 2 744 66 70 ARG HB3 H 1.693 0.002 2 745 66 70 ARG HG2 H 1.555 0.001 2 746 66 70 ARG HG3 H 1.555 0.001 2 747 66 70 ARG HD2 H 3.147 0.001 2 748 66 70 ARG HD3 H 3.147 0.001 2 749 66 70 ARG HE H 7.254 0.000 1 750 66 70 ARG CA C 57.547 0.051 1 751 66 70 ARG CB C 31.467 0.072 1 752 66 70 ARG CG C 27.230 0.022 1 753 66 70 ARG CD C 43.544 0.021 1 754 66 70 ARG N N 126.321 0.008 1 755 66 70 ARG NE N 85.099 0.008 1 stop_ save_