data_34495 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rhodospirillum rubrum reduced CooT solution structure ; _BMRB_accession_number 34495 _BMRB_flat_file_name bmr34495.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" 389 "13C chemical shifts" 289 "15N chemical shifts" 78 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 reduced 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 free' _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-13C; U-15N] CooT, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' 'NaP buffer' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_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 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_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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M 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' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D C(CO)NH' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' 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 H H 8.654 0.000 1 2 -3 1 GLY HA2 H 3.996 0.000 2 3 -3 1 GLY HA3 H 3.996 0.000 2 4 -3 1 GLY CA C 44.264 0.860 1 5 -3 1 GLY N N 110.376 0.000 1 6 -2 2 PRO HA H 4.491 0.001 1 7 -2 2 PRO HB2 H 2.312 0.001 2 8 -2 2 PRO HB3 H 2.312 0.001 2 9 -2 2 PRO HG2 H 2.030 0.004 2 10 -2 2 PRO HG3 H 2.030 0.004 2 11 -2 2 PRO HD2 H 3.571 0.001 2 12 -2 2 PRO HD3 H 3.607 0.001 2 13 -2 2 PRO C C 177.348 0.000 1 14 -2 2 PRO CA C 63.421 0.061 1 15 -2 2 PRO CB C 32.224 0.030 1 16 -2 2 PRO CG C 27.084 0.037 1 17 -2 2 PRO CD C 49.639 0.037 1 18 -1 3 GLY H H 8.612 0.001 1 19 -1 3 GLY HA2 H 4.002 0.001 2 20 -1 3 GLY HA3 H 4.002 0.001 2 21 -1 3 GLY C C 174.000 0.000 1 22 -1 3 GLY CA C 45.293 0.050 1 23 -1 3 GLY N N 109.849 0.007 1 24 0 4 SER H H 8.151 0.001 1 25 0 4 SER HA H 4.514 0.003 1 26 0 4 SER HB2 H 3.871 0.000 2 27 0 4 SER HB3 H 3.871 0.000 2 28 0 4 SER C C 174.372 0.000 1 29 0 4 SER CA C 58.296 0.089 1 30 0 4 SER CB C 64.190 0.071 1 31 0 4 SER N N 115.252 0.006 1 32 1 5 MET H H 8.436 0.001 1 33 1 5 MET HA H 4.520 0.009 1 34 1 5 MET HB2 H 2.069 0.001 2 35 1 5 MET HB3 H 2.069 0.001 2 36 1 5 MET HG2 H 2.545 0.001 2 37 1 5 MET HG3 H 2.545 0.001 2 38 1 5 MET HE H 2.031 0.000 1 39 1 5 MET C C 175.716 0.000 1 40 1 5 MET CA C 55.788 0.058 1 41 1 5 MET CB C 33.190 0.038 1 42 1 5 MET CG C 31.911 0.046 1 43 1 5 MET CE C 17.187 0.000 1 44 1 5 MET N N 121.710 0.009 1 45 2 6 CYS H H 8.311 0.001 1 46 2 6 CYS HA H 4.511 0.002 1 47 2 6 CYS HB2 H 2.922 0.001 2 48 2 6 CYS HB3 H 2.922 0.001 2 49 2 6 CYS C C 173.414 0.000 1 50 2 6 CYS CA C 58.553 0.114 1 51 2 6 CYS CB C 28.427 0.031 1 52 2 6 CYS N N 120.335 0.005 1 53 3 7 MET H H 8.220 0.001 1 54 3 7 MET HA H 4.607 0.002 1 55 3 7 MET HB2 H 2.038 0.003 2 56 3 7 MET HB3 H 2.038 0.003 2 57 3 7 MET HG2 H 2.418 0.003 2 58 3 7 MET HG3 H 2.533 0.042 2 59 3 7 MET HE H 2.051 0.000 1 60 3 7 MET C C 175.017 0.000 1 61 3 7 MET CA C 55.112 0.114 1 62 3 7 MET CB C 34.291 0.075 1 63 3 7 MET CG C 32.337 0.090 1 64 3 7 MET CE C 17.347 0.000 1 65 3 7 MET N N 121.382 0.007 1 66 4 8 ALA H H 8.368 0.001 1 67 4 8 ALA HA H 4.878 0.006 1 68 4 8 ALA HB H 1.160 0.002 1 69 4 8 ALA C C 175.539 0.000 1 70 4 8 ALA CA C 51.045 0.104 1 71 4 8 ALA CB C 21.678 0.028 1 72 4 8 ALA N N 123.680 0.017 1 73 5 9 LYS H H 8.202 0.001 1 74 5 9 LYS HA H 5.239 0.002 1 75 5 9 LYS HB2 H 1.666 0.002 2 76 5 9 LYS HB3 H 1.691 0.000 2 77 5 9 LYS HG2 H 1.319 0.003 2 78 5 9 LYS HG3 H 1.393 0.006 2 79 5 9 LYS HD2 H 1.550 0.001 2 80 5 9 LYS HD3 H 1.550 0.001 2 81 5 9 LYS HE2 H 2.813 0.001 2 82 5 9 LYS HE3 H 2.865 0.003 2 83 5 9 LYS C C 175.251 0.000 1 84 5 9 LYS CA C 54.267 0.091 1 85 5 9 LYS CB C 35.890 0.049 1 86 5 9 LYS CG C 24.419 0.039 1 87 5 9 LYS CD C 29.567 0.051 1 88 5 9 LYS CE C 42.008 0.033 1 89 5 9 LYS N N 117.641 0.009 1 90 6 10 VAL H H 9.053 0.003 1 91 6 10 VAL HA H 5.283 0.004 1 92 6 10 VAL HB H 1.787 0.002 1 93 6 10 VAL HG1 H 0.756 0.001 2 94 6 10 VAL HG2 H 0.954 0.003 2 95 6 10 VAL C C 174.540 0.000 1 96 6 10 VAL CA C 59.930 0.091 1 97 6 10 VAL CB C 33.871 0.060 1 98 6 10 VAL CG1 C 21.654 0.018 1 99 6 10 VAL CG2 C 24.726 0.041 1 100 6 10 VAL N N 122.805 0.025 1 101 7 11 VAL H H 8.707 0.001 1 102 7 11 VAL HA H 5.126 0.006 1 103 7 11 VAL HB H 1.865 0.002 1 104 7 11 VAL HG1 H 0.839 0.000 2 105 7 11 VAL HG2 H 0.839 0.000 2 106 7 11 VAL C C 174.212 0.000 1 107 7 11 VAL CA C 60.036 0.096 1 108 7 11 VAL CB C 35.048 0.073 1 109 7 11 VAL CG1 C 21.158 0.045 1 110 7 11 VAL CG2 C 21.221 0.069 1 111 7 11 VAL N N 123.654 0.013 1 112 8 12 LEU H H 8.760 0.002 1 113 8 12 LEU HA H 4.720 0.003 1 114 8 12 LEU HB2 H 1.321 0.002 2 115 8 12 LEU HB3 H 1.485 0.003 2 116 8 12 LEU HG H 1.307 0.005 1 117 8 12 LEU HD1 H 0.192 0.001 2 118 8 12 LEU HD2 H 0.385 0.001 2 119 8 12 LEU C C 174.623 0.000 1 120 8 12 LEU CA C 54.340 0.155 1 121 8 12 LEU CB C 44.294 0.052 1 122 8 12 LEU CG C 26.441 0.055 1 123 8 12 LEU CD1 C 26.437 0.045 1 124 8 12 LEU CD2 C 25.356 0.058 1 125 8 12 LEU N N 124.777 0.010 1 126 9 13 THR H H 8.594 0.003 1 127 9 13 THR HA H 4.813 0.008 1 128 9 13 THR HB H 3.985 0.002 1 129 9 13 THR HG2 H 1.197 0.001 1 130 9 13 THR C C 174.559 0.000 1 131 9 13 THR CA C 61.551 0.135 1 132 9 13 THR CB C 69.908 0.076 1 133 9 13 THR CG2 C 21.457 0.073 1 134 9 13 THR N N 118.140 0.017 1 135 10 14 LYS H H 8.747 0.001 1 136 10 14 LYS HA H 4.378 0.004 1 137 10 14 LYS HB2 H 1.971 0.003 2 138 10 14 LYS HB3 H 1.873 0.004 2 139 10 14 LYS HG2 H 1.378 0.002 2 140 10 14 LYS HG3 H 1.378 0.002 2 141 10 14 LYS HD2 H 1.674 0.003 2 142 10 14 LYS HD3 H 1.674 0.003 2 143 10 14 LYS HE2 H 2.873 0.002 2 144 10 14 LYS HE3 H 3.017 0.001 2 145 10 14 LYS C C 178.388 0.000 1 146 10 14 LYS CA C 55.699 0.062 1 147 10 14 LYS CB C 34.013 0.042 1 148 10 14 LYS CG C 25.367 0.043 1 149 10 14 LYS CD C 29.028 0.036 1 150 10 14 LYS CE C 41.543 0.025 1 151 10 14 LYS N N 125.416 0.007 1 152 11 15 ALA H H 8.976 0.001 1 153 11 15 ALA HA H 4.118 0.001 1 154 11 15 ALA HB H 1.468 0.001 1 155 11 15 ALA C C 178.400 0.000 1 156 11 15 ALA CA C 55.035 0.121 1 157 11 15 ALA CB C 18.256 0.031 1 158 11 15 ALA N N 125.012 0.008 1 159 12 16 ASP H H 7.785 0.001 1 160 12 16 ASP HA H 4.502 0.007 1 161 12 16 ASP HB2 H 2.605 0.001 2 162 12 16 ASP HB3 H 3.036 0.002 2 163 12 16 ASP C C 176.996 0.000 1 164 12 16 ASP CA C 53.362 0.129 1 165 12 16 ASP CB C 39.972 0.027 1 166 12 16 ASP N N 113.909 0.007 1 167 13 17 GLY H H 8.128 0.001 1 168 13 17 GLY HA2 H 3.574 0.008 2 169 13 17 GLY HA3 H 4.347 0.004 2 170 13 17 GLY C C 175.083 0.000 1 171 13 17 GLY CA C 44.837 0.081 1 172 13 17 GLY N N 108.973 0.003 1 173 14 18 GLY H H 8.495 0.001 1 174 14 18 GLY HA2 H 3.747 0.002 2 175 14 18 GLY HA3 H 4.028 0.004 2 176 14 18 GLY C C 172.215 0.000 1 177 14 18 GLY CA C 45.449 0.069 1 178 14 18 GLY N N 110.037 0.003 1 179 15 19 ARG H H 8.453 0.003 1 180 15 19 ARG HA H 5.093 0.001 1 181 15 19 ARG HB2 H 1.742 0.001 2 182 15 19 ARG HB3 H 1.742 0.001 2 183 15 19 ARG HG2 H 1.597 0.001 2 184 15 19 ARG HG3 H 1.508 0.004 2 185 15 19 ARG HD2 H 3.142 0.002 2 186 15 19 ARG HD3 H 3.142 0.002 2 187 15 19 ARG HE H 7.338 0.002 1 188 15 19 ARG C C 176.174 0.000 1 189 15 19 ARG CA C 55.363 0.139 1 190 15 19 ARG CB C 32.631 0.041 1 191 15 19 ARG CG C 27.601 0.043 1 192 15 19 ARG CD C 43.513 0.027 1 193 15 19 ARG N N 122.646 0.027 1 194 15 19 ARG NE N 84.833 0.003 1 195 16 20 VAL H H 8.877 0.001 1 196 16 20 VAL HA H 4.245 0.001 1 197 16 20 VAL HB H 1.786 0.001 1 198 16 20 VAL HG1 H 0.887 0.004 2 199 16 20 VAL HG2 H 0.845 0.000 2 200 16 20 VAL C C 173.690 0.000 1 201 16 20 VAL CA C 61.686 0.076 1 202 16 20 VAL CB C 34.795 0.035 1 203 16 20 VAL CG1 C 21.055 0.118 1 204 16 20 VAL CG2 C 20.829 0.101 1 205 16 20 VAL N N 126.301 0.007 1 206 17 21 GLU H H 8.402 0.002 1 207 17 21 GLU HA H 5.399 0.006 1 208 17 21 GLU HB2 H 1.821 0.001 2 209 17 21 GLU HB3 H 1.892 0.002 2 210 17 21 GLU HG2 H 2.167 0.006 2 211 17 21 GLU HG3 H 2.033 0.002 2 212 17 21 GLU C C 175.726 0.000 1 213 17 21 GLU CA C 54.270 0.071 1 214 17 21 GLU CB C 32.777 0.057 1 215 17 21 GLU CG C 36.709 0.026 1 216 17 21 GLU N N 124.363 0.008 1 217 18 22 ILE H H 9.325 0.002 1 218 18 22 ILE HA H 4.234 0.004 1 219 18 22 ILE HB H 1.511 0.000 1 220 18 22 ILE HG12 H 0.875 0.004 2 221 18 22 ILE HG13 H 1.264 0.003 2 222 18 22 ILE HG2 H 0.822 0.001 1 223 18 22 ILE HD1 H 0.573 0.001 1 224 18 22 ILE C C 174.902 0.000 1 225 18 22 ILE CA C 60.499 0.098 1 226 18 22 ILE CB C 40.696 0.055 1 227 18 22 ILE CG1 C 27.044 0.036 1 228 18 22 ILE CG2 C 17.545 0.036 1 229 18 22 ILE CD1 C 13.574 0.025 1 230 18 22 ILE N N 126.246 0.021 1 231 19 23 GLY H H 8.485 0.001 1 232 19 23 GLY HA2 H 4.621 0.004 2 233 19 23 GLY HA3 H 3.789 0.001 2 234 19 23 GLY C C 173.073 0.000 1 235 19 23 GLY CA C 43.908 0.084 1 236 19 23 GLY N N 113.039 0.007 1 237 20 24 ASP H H 8.612 0.001 1 238 20 24 ASP HA H 4.324 0.003 1 239 20 24 ASP HB2 H 2.774 0.002 2 240 20 24 ASP HB3 H 3.006 0.003 2 241 20 24 ASP C C 174.886 0.000 1 242 20 24 ASP CA C 55.386 0.069 1 243 20 24 ASP CB C 39.582 0.041 1 244 20 24 ASP N N 114.218 0.015 1 245 21 25 VAL H H 8.152 0.001 1 246 21 25 VAL HA H 3.634 0.002 1 247 21 25 VAL HB H 1.685 0.002 1 248 21 25 VAL HG1 H 0.759 0.000 2 249 21 25 VAL HG2 H 0.737 0.001 2 250 21 25 VAL C C 174.915 0.000 1 251 21 25 VAL CA C 64.564 0.117 1 252 21 25 VAL CB C 32.562 0.031 1 253 21 25 VAL CG1 C 23.285 0.022 1 254 21 25 VAL CG2 C 22.605 0.319 1 255 21 25 VAL N N 117.036 0.007 1 256 22 26 LEU H H 8.707 0.010 1 257 22 26 LEU HA H 4.597 0.004 1 258 22 26 LEU HB2 H 1.412 0.005 2 259 22 26 LEU HB3 H 1.305 0.007 2 260 22 26 LEU HG H 1.472 0.002 1 261 22 26 LEU HD1 H 0.815 0.001 2 262 22 26 LEU HD2 H 0.847 0.001 2 263 22 26 LEU C C 175.862 0.000 1 264 22 26 LEU CA C 55.293 0.090 1 265 22 26 LEU CB C 45.152 0.038 1 266 22 26 LEU CG C 27.081 0.079 1 267 22 26 LEU CD1 C 24.104 0.028 1 268 22 26 LEU CD2 C 25.393 0.050 1 269 22 26 LEU N N 124.236 0.069 1 270 23 27 GLU H H 7.723 0.001 1 271 23 27 GLU HA H 5.281 0.003 1 272 23 27 GLU HB2 H 1.934 0.001 2 273 23 27 GLU HB3 H 2.138 0.004 2 274 23 27 GLU HG2 H 2.143 0.001 2 275 23 27 GLU HG3 H 2.250 0.001 2 276 23 27 GLU C C 173.987 0.000 1 277 23 27 GLU CA C 55.222 0.117 1 278 23 27 GLU CB C 33.687 0.054 1 279 23 27 GLU CG C 37.189 0.047 1 280 23 27 GLU N N 117.406 0.009 1 281 24 28 VAL H H 8.655 0.002 1 282 24 28 VAL HA H 5.052 0.002 1 283 24 28 VAL HB H 1.775 0.003 1 284 24 28 VAL HG1 H 0.876 0.000 2 285 24 28 VAL HG2 H 0.888 0.002 2 286 24 28 VAL C C 174.136 0.000 1 287 24 28 VAL CA C 60.753 0.113 1 288 24 28 VAL CB C 35.068 0.064 1 289 24 28 VAL CG1 C 23.143 0.021 1 290 24 28 VAL CG2 C 23.222 0.077 1 291 24 28 VAL N N 123.133 0.030 1 292 25 29 ARG H H 9.259 0.001 1 293 25 29 ARG HA H 5.180 0.001 1 294 25 29 ARG HB2 H 1.815 0.002 2 295 25 29 ARG HB3 H 1.815 0.002 2 296 25 29 ARG HG2 H 1.508 0.002 2 297 25 29 ARG HG3 H 1.602 0.002 2 298 25 29 ARG HD2 H 3.092 0.002 2 299 25 29 ARG HD3 H 3.191 0.002 2 300 25 29 ARG HE H 7.494 0.002 1 301 25 29 ARG C C 173.326 0.000 1 302 25 29 ARG CA C 54.877 0.094 1 303 25 29 ARG CB C 34.422 0.087 1 304 25 29 ARG CG C 27.494 0.086 1 305 25 29 ARG CD C 43.576 0.068 1 306 25 29 ARG N N 125.350 0.007 1 307 25 29 ARG NE N 84.187 0.009 1 308 26 30 ALA H H 9.059 0.001 1 309 26 30 ALA HA H 5.253 0.004 1 310 26 30 ALA HB H 1.498 0.001 1 311 26 30 ALA C C 175.832 0.000 1 312 26 30 ALA CA C 51.127 0.078 1 313 26 30 ALA CB C 19.585 0.024 1 314 26 30 ALA N N 129.317 0.008 1 315 27 31 GLU H H 8.591 0.001 1 316 27 31 GLU HA H 4.616 0.002 1 317 27 31 GLU HB2 H 1.973 0.002 2 318 27 31 GLU HB3 H 1.973 0.002 2 319 27 31 GLU HG2 H 2.136 0.003 2 320 27 31 GLU HG3 H 2.136 0.003 2 321 27 31 GLU C C 176.903 0.000 1 322 27 31 GLU CA C 55.818 0.040 1 323 27 31 GLU CB C 32.575 0.030 1 324 27 31 GLU CG C 35.789 0.033 1 325 27 31 GLU N N 122.729 0.005 1 326 28 32 GLY H H 9.252 0.001 1 327 28 32 GLY HA2 H 3.897 0.001 2 328 28 32 GLY HA3 H 3.897 0.001 2 329 28 32 GLY C C 175.490 0.000 1 330 28 32 GLY CA C 47.221 0.069 1 331 28 32 GLY N N 114.120 0.003 1 332 29 33 GLY H H 9.043 0.001 1 333 29 33 GLY HA2 H 3.857 0.004 2 334 29 33 GLY HA3 H 4.129 0.000 2 335 29 33 GLY C C 173.583 0.000 1 336 29 33 GLY CA C 45.501 0.050 1 337 29 33 GLY N N 108.748 0.009 1 338 30 34 ALA H H 7.679 0.001 1 339 30 34 ALA HA H 5.070 0.001 1 340 30 34 ALA HB H 1.260 0.000 1 341 30 34 ALA C C 176.009 0.000 1 342 30 34 ALA CA C 50.878 0.070 1 343 30 34 ALA CB C 22.608 0.026 1 344 30 34 ALA N N 121.388 0.004 1 345 31 35 VAL H H 7.766 0.002 1 346 31 35 VAL HA H 4.966 0.007 1 347 31 35 VAL HB H 1.835 0.001 1 348 31 35 VAL HG1 H 0.816 0.003 2 349 31 35 VAL HG2 H 0.819 0.001 2 350 31 35 VAL C C 175.064 0.000 1 351 31 35 VAL CA C 61.189 0.111 1 352 31 35 VAL CB C 33.787 0.041 1 353 31 35 VAL CG1 C 23.131 0.057 1 354 31 35 VAL CG2 C 22.187 0.050 1 355 31 35 VAL N N 117.995 0.010 1 356 32 36 ARG H H 9.550 0.001 1 357 32 36 ARG HA H 5.332 0.003 1 358 32 36 ARG HB2 H 1.660 0.001 2 359 32 36 ARG HB3 H 1.769 0.001 2 360 32 36 ARG HG2 H 1.430 0.005 2 361 32 36 ARG HG3 H 1.570 0.002 2 362 32 36 ARG HD2 H 3.092 0.003 2 363 32 36 ARG HD3 H 3.092 0.003 2 364 32 36 ARG HE H 7.449 0.002 1 365 32 36 ARG C C 175.920 0.000 1 366 32 36 ARG CA C 54.683 0.094 1 367 32 36 ARG CB C 32.443 0.041 1 368 32 36 ARG CG C 27.951 0.040 1 369 32 36 ARG CD C 43.192 0.023 1 370 32 36 ARG N N 127.052 0.010 1 371 32 36 ARG NE N 84.172 0.003 1 372 33 37 VAL H H 9.432 0.001 1 373 33 37 VAL HA H 4.834 0.000 1 374 33 37 VAL HB H 2.276 0.003 1 375 33 37 VAL HG1 H 1.133 0.001 2 376 33 37 VAL HG2 H 1.044 0.001 2 377 33 37 VAL C C 174.546 0.000 1 378 33 37 VAL CA C 61.428 0.179 1 379 33 37 VAL CB C 35.251 0.054 1 380 33 37 VAL CG1 C 22.053 0.047 1 381 33 37 VAL CG2 C 22.790 0.051 1 382 33 37 VAL N N 126.531 0.009 1 383 34 38 THR H H 9.255 0.002 1 384 34 38 THR HA H 5.347 0.002 1 385 34 38 THR HB H 4.038 0.002 1 386 34 38 THR HG2 H 1.368 0.000 1 387 34 38 THR C C 175.423 0.000 1 388 34 38 THR CA C 61.933 0.098 1 389 34 38 THR CB C 70.421 0.071 1 390 34 38 THR CG2 C 21.753 0.059 1 391 34 38 THR N N 124.692 0.016 1 392 35 39 THR H H 9.092 0.002 1 393 35 39 THR HA H 5.289 0.001 1 394 35 39 THR HB H 4.760 0.000 1 395 35 39 THR HG2 H 1.303 0.001 1 396 35 39 THR C C 175.405 0.000 1 397 35 39 THR CA C 60.050 0.105 1 398 35 39 THR CB C 72.465 0.132 1 399 35 39 THR CG2 C 21.798 0.040 1 400 35 39 THR N N 118.130 0.006 1 401 36 40 LEU H H 8.604 0.002 1 402 36 40 LEU HA H 3.930 0.001 1 403 36 40 LEU HB2 H 1.067 0.001 2 404 36 40 LEU HB3 H 1.274 0.000 2 405 36 40 LEU HG H 1.050 0.003 1 406 36 40 LEU HD1 H 0.764 0.000 2 407 36 40 LEU HD2 H 0.692 0.000 2 408 36 40 LEU C C 176.382 0.000 1 409 36 40 LEU CA C 56.902 0.082 1 410 36 40 LEU CB C 43.396 0.081 1 411 36 40 LEU CG C 26.640 0.066 1 412 36 40 LEU CD1 C 23.990 0.017 1 413 36 40 LEU CD2 C 24.993 0.049 1 414 36 40 LEU N N 119.107 0.025 1 415 37 41 PHE H H 7.749 0.003 1 416 37 41 PHE HA H 4.755 0.003 1 417 37 41 PHE HB2 H 3.499 0.002 2 418 37 41 PHE HB3 H 2.859 0.004 2 419 37 41 PHE HD1 H 7.296 0.000 1 420 37 41 PHE HD2 H 7.296 0.000 1 421 37 41 PHE HE1 H 7.397 0.000 1 422 37 41 PHE HE2 H 7.397 0.000 1 423 37 41 PHE HZ H 7.299 0.000 1 424 37 41 PHE C C 174.771 0.000 1 425 37 41 PHE CA C 57.020 0.176 1 426 37 41 PHE CB C 38.169 0.034 1 427 37 41 PHE CD1 C 131.635 0.000 1 428 37 41 PHE CE1 C 131.642 0.000 1 429 37 41 PHE CZ C 129.833 0.000 1 430 37 41 PHE N N 115.086 0.006 1 431 38 42 ASP H H 7.999 0.002 1 432 38 42 ASP HA H 4.430 0.004 1 433 38 42 ASP HB2 H 2.786 0.003 2 434 38 42 ASP HB3 H 2.960 0.003 2 435 38 42 ASP C C 175.090 0.000 1 436 38 42 ASP CA C 55.229 0.068 1 437 38 42 ASP CB C 39.758 0.034 1 438 38 42 ASP N N 116.022 0.017 1 439 39 43 GLU H H 7.456 0.002 1 440 39 43 GLU HA H 4.392 0.001 1 441 39 43 GLU HB2 H 1.906 0.000 2 442 39 43 GLU HB3 H 1.969 0.001 2 443 39 43 GLU HG2 H 2.224 0.004 2 444 39 43 GLU HG3 H 2.101 0.002 2 445 39 43 GLU C C 175.267 0.000 1 446 39 43 GLU CA C 55.731 0.120 1 447 39 43 GLU CB C 30.973 0.041 1 448 39 43 GLU CG C 36.347 0.031 1 449 39 43 GLU N N 117.954 0.008 1 450 40 44 GLU H H 8.441 0.005 1 451 40 44 GLU HA H 5.156 0.002 1 452 40 44 GLU HB2 H 1.855 0.002 2 453 40 44 GLU HB3 H 1.855 0.002 2 454 40 44 GLU HG2 H 2.039 0.002 2 455 40 44 GLU HG3 H 2.150 0.000 2 456 40 44 GLU C C 175.785 0.000 1 457 40 44 GLU CA C 55.278 0.108 1 458 40 44 GLU CB C 32.386 0.060 1 459 40 44 GLU CG C 36.840 0.028 1 460 40 44 GLU N N 122.732 0.045 1 461 41 45 HIS H H 8.856 0.001 1 462 41 45 HIS HA H 4.655 0.005 1 463 41 45 HIS HB2 H 2.830 0.002 2 464 41 45 HIS HB3 H 2.830 0.002 2 465 41 45 HIS HD2 H 6.747 0.001 1 466 41 45 HIS HE1 H 8.247 0.000 1 467 41 45 HIS C C 173.217 0.000 1 468 41 45 HIS CA C 54.419 0.103 1 469 41 45 HIS CB C 33.160 0.066 1 470 41 45 HIS CD2 C 118.603 0.000 1 471 41 45 HIS CE1 C 138.065 0.000 1 472 41 45 HIS N N 122.839 0.006 1 473 41 45 HIS ND1 N 205.120 0.000 1 474 41 45 HIS NE2 N 174.696 0.032 1 475 42 46 ALA H H 8.610 0.001 1 476 42 46 ALA HA H 5.184 0.003 1 477 42 46 ALA HB H 1.196 0.001 1 478 42 46 ALA C C 176.366 0.000 1 479 42 46 ALA CA C 50.915 0.067 1 480 42 46 ALA CB C 21.259 0.038 1 481 42 46 ALA N N 126.269 0.021 1 482 43 47 PHE H H 9.187 0.001 1 483 43 47 PHE HA H 5.068 0.003 1 484 43 47 PHE HB2 H 2.805 0.005 2 485 43 47 PHE HB3 H 3.052 0.001 2 486 43 47 PHE HD1 H 7.114 0.000 1 487 43 47 PHE HD2 H 7.114 0.000 1 488 43 47 PHE HE1 H 7.015 0.000 1 489 43 47 PHE HE2 H 7.015 0.000 1 490 43 47 PHE HZ H 7.016 0.000 1 491 43 47 PHE CA C 54.947 0.063 1 492 43 47 PHE CB C 40.976 0.047 1 493 43 47 PHE CD1 C 132.197 0.000 1 494 43 47 PHE CE1 C 130.649 0.000 1 495 43 47 PHE CZ C 129.057 0.000 1 496 43 47 PHE N N 119.956 0.007 1 497 44 48 PRO HA H 4.658 0.004 1 498 44 48 PRO HB2 H 2.028 0.001 2 499 44 48 PRO HB3 H 2.416 0.001 2 500 44 48 PRO HG2 H 2.179 0.002 2 501 44 48 PRO HG3 H 1.987 0.001 2 502 44 48 PRO HD2 H 3.648 0.000 2 503 44 48 PRO HD3 H 3.917 0.002 2 504 44 48 PRO C C 178.187 0.000 1 505 44 48 PRO CA C 63.133 0.087 1 506 44 48 PRO CB C 32.398 0.024 1 507 44 48 PRO CG C 27.467 0.052 1 508 44 48 PRO CD C 51.267 0.048 1 509 45 49 GLY H H 8.863 0.001 1 510 45 49 GLY HA2 H 4.172 0.001 2 511 45 49 GLY HA3 H 3.904 0.002 2 512 45 49 GLY C C 173.591 0.000 1 513 45 49 GLY CA C 46.348 0.072 1 514 45 49 GLY N N 110.281 0.007 1 515 46 50 LEU H H 6.882 0.003 1 516 46 50 LEU HA H 5.188 0.003 1 517 46 50 LEU HB2 H 1.457 0.003 2 518 46 50 LEU HB3 H 1.628 0.001 2 519 46 50 LEU HG H 1.573 0.003 1 520 46 50 LEU HD1 H 0.742 0.000 2 521 46 50 LEU HD2 H 0.700 0.001 2 522 46 50 LEU C C 174.062 0.000 1 523 46 50 LEU CA C 53.115 0.068 1 524 46 50 LEU CB C 43.942 0.037 1 525 46 50 LEU CG C 27.416 0.129 1 526 46 50 LEU CD1 C 22.701 0.019 1 527 46 50 LEU CD2 C 28.209 0.032 1 528 46 50 LEU N N 117.215 0.007 1 529 47 51 ALA H H 9.090 0.001 1 530 47 51 ALA HA H 4.351 0.002 1 531 47 51 ALA HB H 1.184 0.000 1 532 47 51 ALA C C 176.070 0.000 1 533 47 51 ALA CA C 49.971 0.061 1 534 47 51 ALA CB C 22.381 0.028 1 535 47 51 ALA N N 120.276 0.008 1 536 48 52 ILE H H 8.784 0.001 1 537 48 52 ILE HA H 3.941 0.003 1 538 48 52 ILE HB H 1.765 0.003 1 539 48 52 ILE HG12 H 0.467 0.003 2 540 48 52 ILE HG13 H 1.620 0.000 2 541 48 52 ILE HG2 H 0.562 0.000 1 542 48 52 ILE HD1 H 0.607 0.000 1 543 48 52 ILE C C 174.781 0.000 1 544 48 52 ILE CA C 62.573 0.088 1 545 48 52 ILE CB C 37.407 0.054 1 546 48 52 ILE CG1 C 27.833 0.085 1 547 48 52 ILE CG2 C 18.102 0.031 1 548 48 52 ILE CD1 C 13.748 0.015 1 549 48 52 ILE N N 119.889 0.008 1 550 49 53 GLY H H 8.923 0.003 1 551 49 53 GLY HA2 H 3.643 0.002 2 552 49 53 GLY HA3 H 4.344 0.000 2 553 49 53 GLY C C 173.410 0.000 1 554 49 53 GLY CA C 47.013 0.056 1 555 49 53 GLY N N 116.197 0.016 1 556 50 54 ARG H H 7.782 0.001 1 557 50 54 ARG HA H 5.114 0.004 1 558 50 54 ARG HB2 H 1.799 0.005 2 559 50 54 ARG HB3 H 1.942 0.003 2 560 50 54 ARG HG2 H 1.501 0.000 2 561 50 54 ARG HG3 H 1.575 0.000 2 562 50 54 ARG HD2 H 3.084 0.001 2 563 50 54 ARG HD3 H 3.198 0.001 2 564 50 54 ARG HE H 7.586 0.000 1 565 50 54 ARG C C 173.845 0.000 1 566 50 54 ARG CA C 55.833 0.040 1 567 50 54 ARG CB C 34.046 0.069 1 568 50 54 ARG CG C 28.074 0.095 1 569 50 54 ARG CD C 43.723 0.039 1 570 50 54 ARG N N 119.195 0.014 1 571 50 54 ARG NE N 84.505 0.000 1 572 51 55 VAL H H 9.411 0.002 1 573 51 55 VAL HA H 4.318 0.004 1 574 51 55 VAL HB H 2.017 0.004 1 575 51 55 VAL HG1 H 0.766 0.003 2 576 51 55 VAL HG2 H 0.830 0.000 2 577 51 55 VAL C C 173.213 0.000 1 578 51 55 VAL CA C 61.591 0.079 1 579 51 55 VAL CB C 33.913 0.052 1 580 51 55 VAL CG1 C 20.867 0.062 1 581 51 55 VAL CG2 C 20.977 0.177 1 582 51 55 VAL N N 124.883 0.007 1 583 52 56 ASP H H 8.491 0.002 1 584 52 56 ASP HA H 5.128 0.000 1 585 52 56 ASP HB2 H 2.420 0.000 2 586 52 56 ASP HB3 H 3.213 0.007 2 587 52 56 ASP C C 176.560 0.000 1 588 52 56 ASP CA C 52.700 0.087 1 589 52 56 ASP CB C 41.915 0.039 1 590 52 56 ASP N N 126.456 0.012 1 591 53 57 LEU H H 8.588 0.008 1 592 53 57 LEU HA H 4.204 0.001 1 593 53 57 LEU HB2 H 1.951 0.000 2 594 53 57 LEU HB3 H 1.951 0.000 2 595 53 57 LEU HG H 1.630 0.003 1 596 53 57 LEU HD1 H 0.634 0.001 2 597 53 57 LEU HD2 H 0.736 0.000 2 598 53 57 LEU C C 177.857 0.000 1 599 53 57 LEU CA C 56.021 0.077 1 600 53 57 LEU CB C 38.910 0.052 1 601 53 57 LEU CG C 28.168 0.061 1 602 53 57 LEU CD1 C 23.459 0.018 1 603 53 57 LEU CD2 C 24.408 0.008 1 604 53 57 LEU N N 124.845 0.026 1 605 54 58 ARG H H 8.585 0.001 1 606 54 58 ARG HA H 4.259 0.002 1 607 54 58 ARG HB2 H 1.954 0.002 2 608 54 58 ARG HB3 H 2.096 0.005 2 609 54 58 ARG HG2 H 1.709 0.002 2 610 54 58 ARG HG3 H 1.709 0.002 2 611 54 58 ARG HD2 H 3.260 0.005 2 612 54 58 ARG HD3 H 3.189 0.003 2 613 54 58 ARG HE H 7.566 0.000 1 614 54 58 ARG CA C 58.861 0.109 1 615 54 58 ARG CB C 29.869 0.058 1 616 54 58 ARG CG C 27.499 0.061 1 617 54 58 ARG CD C 43.579 0.028 1 618 54 58 ARG N N 119.278 0.036 1 619 54 58 ARG NE N 84.613 0.000 1 620 55 59 SER H H 7.510 0.002 1 621 55 59 SER HA H 4.480 0.002 1 622 55 59 SER HB2 H 3.855 0.000 2 623 55 59 SER HB3 H 3.783 0.000 2 624 55 59 SER C C 175.776 0.000 1 625 55 59 SER CA C 58.034 0.103 1 626 55 59 SER CB C 64.536 0.068 1 627 55 59 SER N N 110.199 0.009 1 628 56 60 GLY H H 8.079 0.001 1 629 56 60 GLY HA2 H 3.688 0.004 2 630 56 60 GLY HA3 H 4.155 0.002 2 631 56 60 GLY C C 173.375 0.000 1 632 56 60 GLY CA C 46.887 0.052 1 633 56 60 GLY N N 112.235 0.011 1 634 57 61 VAL H H 7.746 0.002 1 635 57 61 VAL HA H 4.693 0.003 1 636 57 61 VAL HB H 1.845 0.005 1 637 57 61 VAL HG1 H 0.801 0.002 2 638 57 61 VAL HG2 H 0.801 0.002 2 639 57 61 VAL C C 175.813 0.000 1 640 57 61 VAL CA C 62.248 0.109 1 641 57 61 VAL CB C 34.835 0.054 1 642 57 61 VAL CG1 C 21.832 0.018 1 643 57 61 VAL CG2 C 21.863 0.005 1 644 57 61 VAL N N 118.814 0.006 1 645 58 62 ILE H H 9.350 0.004 1 646 58 62 ILE HA H 4.957 0.004 1 647 58 62 ILE HB H 1.867 0.003 1 648 58 62 ILE HG12 H 0.979 0.001 2 649 58 62 ILE HG13 H 1.639 0.003 2 650 58 62 ILE HG2 H 0.846 0.001 1 651 58 62 ILE HD1 H 0.705 0.001 1 652 58 62 ILE C C 174.474 0.000 1 653 58 62 ILE CA C 59.969 0.109 1 654 58 62 ILE CB C 39.845 0.064 1 655 58 62 ILE CG1 C 28.580 0.057 1 656 58 62 ILE CG2 C 17.702 0.020 1 657 58 62 ILE CD1 C 15.263 0.038 1 658 58 62 ILE N N 131.175 0.023 1 659 59 63 SER H H 9.316 0.001 1 660 59 63 SER HA H 5.291 0.003 1 661 59 63 SER HB2 H 3.817 0.006 2 662 59 63 SER HB3 H 3.756 0.002 2 663 59 63 SER C C 174.688 0.000 1 664 59 63 SER CA C 57.213 0.091 1 665 59 63 SER CB C 64.229 0.063 1 666 59 63 SER N N 122.546 0.013 1 667 60 64 LEU H H 8.675 0.002 1 668 60 64 LEU HA H 5.178 0.003 1 669 60 64 LEU HB2 H 1.410 0.003 2 670 60 64 LEU HB3 H 1.777 0.001 2 671 60 64 LEU HG H 1.647 0.002 1 672 60 64 LEU HD1 H 0.694 0.001 2 673 60 64 LEU HD2 H 0.456 0.001 2 674 60 64 LEU C C 175.878 0.000 1 675 60 64 LEU CA C 53.137 0.104 1 676 60 64 LEU CB C 42.368 0.062 1 677 60 64 LEU CG C 27.209 0.073 1 678 60 64 LEU CD1 C 23.809 0.061 1 679 60 64 LEU CD2 C 26.011 0.054 1 680 60 64 LEU N N 124.058 0.011 1 681 61 65 ILE H H 8.743 0.001 1 682 61 65 ILE HA H 4.759 0.006 1 683 61 65 ILE HB H 1.915 0.002 1 684 61 65 ILE HG12 H 0.784 0.002 2 685 61 65 ILE HG13 H 1.287 0.001 2 686 61 65 ILE HG2 H 0.861 0.001 1 687 61 65 ILE HD1 H 0.876 0.001 1 688 61 65 ILE C C 174.225 0.000 1 689 61 65 ILE CA C 59.092 0.100 1 690 61 65 ILE CB C 42.520 0.067 1 691 61 65 ILE CG1 C 25.878 0.069 1 692 61 65 ILE CG2 C 17.964 0.035 1 693 61 65 ILE CD1 C 13.734 0.047 1 694 61 65 ILE N N 116.765 0.003 1 695 62 66 GLU H H 8.671 0.001 1 696 62 66 GLU HA H 4.357 0.002 1 697 62 66 GLU HB2 H 1.919 0.000 2 698 62 66 GLU HB3 H 2.081 0.002 2 699 62 66 GLU HG2 H 2.267 0.004 2 700 62 66 GLU HG3 H 2.315 0.001 2 701 62 66 GLU C C 176.870 0.000 1 702 62 66 GLU CA C 57.174 0.042 1 703 62 66 GLU CB C 30.145 0.023 1 704 62 66 GLU CG C 36.761 0.009 1 705 62 66 GLU N N 122.282 0.006 1 706 63 67 GLU H H 8.292 0.001 1 707 63 67 GLU HA H 4.214 0.128 1 708 63 67 GLU HB2 H 1.822 0.002 2 709 63 67 GLU HB3 H 1.822 0.002 2 710 63 67 GLU HG2 H 2.118 0.001 2 711 63 67 GLU HG3 H 2.118 0.001 2 712 63 67 GLU C C 176.388 0.000 1 713 63 67 GLU CA C 57.175 0.083 1 714 63 67 GLU CB C 30.230 0.073 1 715 63 67 GLU CG C 36.235 0.370 1 716 63 67 GLU N N 123.610 0.002 1 717 64 68 GLN H H 8.589 0.001 1 718 64 68 GLN HA H 4.327 0.002 1 719 64 68 GLN HB2 H 1.966 0.002 2 720 64 68 GLN HB3 H 2.090 0.001 2 721 64 68 GLN HG2 H 2.363 0.000 2 722 64 68 GLN HG3 H 2.363 0.000 2 723 64 68 GLN HE21 H 7.599 0.000 2 724 64 68 GLN HE22 H 6.884 0.000 2 725 64 68 GLN C C 175.684 0.000 1 726 64 68 GLN CA C 55.893 0.101 1 727 64 68 GLN CB C 29.562 0.041 1 728 64 68 GLN CG C 33.703 0.027 1 729 64 68 GLN N N 121.407 0.006 1 730 64 68 GLN NE2 N 112.806 0.000 1 731 65 69 ASN H H 8.518 0.001 1 732 65 69 ASN HA H 4.729 0.001 1 733 65 69 ASN HB2 H 2.723 0.003 2 734 65 69 ASN HB3 H 2.863 0.001 2 735 65 69 ASN HD21 H 7.626 0.000 2 736 65 69 ASN HD22 H 6.923 0.000 2 737 65 69 ASN C C 174.156 0.000 1 738 65 69 ASN CA C 53.385 0.092 1 739 65 69 ASN CB C 38.854 0.051 1 740 65 69 ASN N N 120.302 0.007 1 741 65 69 ASN ND2 N 113.089 0.003 1 742 66 70 ARG H H 7.879 0.001 1 743 66 70 ARG HA H 4.140 0.002 1 744 66 70 ARG HB2 H 1.701 0.001 2 745 66 70 ARG HB3 H 1.819 0.002 2 746 66 70 ARG HG2 H 1.562 0.001 2 747 66 70 ARG HG3 H 1.562 0.001 2 748 66 70 ARG HD2 H 3.152 0.002 2 749 66 70 ARG HD3 H 3.152 0.002 2 750 66 70 ARG HE H 7.259 0.002 1 751 66 70 ARG CA C 57.523 0.050 1 752 66 70 ARG CB C 31.447 0.041 1 753 66 70 ARG CG C 27.210 0.054 1 754 66 70 ARG CD C 43.503 0.029 1 755 66 70 ARG N N 126.333 0.003 1 756 66 70 ARG NE N 85.122 0.001 1 stop_ save_