data_34234 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; E.coli Sigma factor S (RpoS) Region 4 ; _BMRB_accession_number 34234 _BMRB_flat_file_name bmr34234.str _Entry_type original _Submission_date 2018-01-17 _Accession_date 2018-01-17 _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 Liu B. . . 2 Matthews S. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 537 "13C chemical shifts" 390 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2018-06-01 original author 'original release' stop_ _Original_release_date 2018-05-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; T7 phage factor required for managing RpoS inEscherichia coli. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29789383 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tabib-Salazar A. . . 2 Liu B. . . 3 Barker D. . . 4 Burchell L. . . 5 Qimron U. . . 6 Matthews S. J. . 7 Wigneshweraraj S. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 115 _Journal_issue 23 _Journal_ASTM PNASA6 _Journal_ISSN 1091-6490 _Journal_CSD 0040 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E5353 _Page_last E5362 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA polymerase sigma factor RpoS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $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 10041.383 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GPEDTTQDDDMKQSIVKWLF ELNAKQREVLARRFGLLGYE AATLEDVGREIGLTRERVRQ IQVEGLRRLREILQTQGLNI EALFRE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 GLY 2 14 PRO 3 15 GLU 4 16 ASP 5 17 THR 6 18 THR 7 19 GLN 8 20 ASP 9 21 ASP 10 22 ASP 11 23 MET 12 24 LYS 13 25 GLN 14 26 SER 15 27 ILE 16 28 VAL 17 29 LYS 18 30 TRP 19 31 LEU 20 32 PHE 21 33 GLU 22 34 LEU 23 35 ASN 24 36 ALA 25 37 LYS 26 38 GLN 27 39 ARG 28 40 GLU 29 41 VAL 30 42 LEU 31 43 ALA 32 44 ARG 33 45 ARG 34 46 PHE 35 47 GLY 36 48 LEU 37 49 LEU 38 50 GLY 39 51 TYR 40 52 GLU 41 53 ALA 42 54 ALA 43 55 THR 44 56 LEU 45 57 GLU 46 58 ASP 47 59 VAL 48 60 GLY 49 61 ARG 50 62 GLU 51 63 ILE 52 64 GLY 53 65 LEU 54 66 THR 55 67 ARG 56 68 GLU 57 69 ARG 58 70 VAL 59 71 ARG 60 72 GLN 61 73 ILE 62 74 GLN 63 75 VAL 64 76 GLU 65 77 GLY 66 78 LEU 67 79 ARG 68 80 ARG 69 81 LEU 70 82 ARG 71 83 GLU 72 84 ILE 73 85 LEU 74 86 GLN 75 87 THR 76 88 GLN 77 89 GLY 78 90 LEU 79 91 ASN 80 92 ILE 81 93 GLU 82 94 ALA 83 95 LEU 84 96 PHE 85 97 ARG 86 98 GLU 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 _Strain _Gene_mnemonic $entity_1 'E. coli' 83333 Bacteria . Escherichia coli K12 'rpoS, appR, katF, nur, otsX, sigS, b2741, JW5437' 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-99% 13C; U-99% 15N] E.coli Sigma factor S region 4, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Advance HD III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Advance HD III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(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_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 350 0.2 mM pH 6 . 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 water C 13 protons ppm 4.78 internal indirect . . . 0.25 water H 1 protons ppm 4.78 internal indirect . . . 1.0 water N 15 protons ppm 4.78 internal indirect . . . 0.1 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 HN(CO)CA' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 _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 13 1 GLY H H 8.256 . . 2 13 1 GLY HA2 H 4.041 . . 3 13 1 GLY HA3 H 3.698 . . 4 13 1 GLY C C 172.107 . . 5 13 1 GLY CA C 44.246 . . 6 13 1 GLY N N 109.664 . . 7 14 2 PRO HA H 4.417 . . 8 14 2 PRO HB2 H 2.262 . . 9 14 2 PRO HB3 H 1.943 . . 10 14 2 PRO HG2 H 1.990 . . 11 14 2 PRO HG3 H 1.990 . . 12 14 2 PRO HD2 H 3.620 . . 13 14 2 PRO HD3 H 3.620 . . 14 14 2 PRO CA C 63.332 . . 15 14 2 PRO CB C 32.146 . . 16 14 2 PRO CG C 27.204 . . 17 14 2 PRO CD C 49.800 . . 18 15 3 GLU H H 8.600 . . 19 15 3 GLU HA H 4.270 . . 20 15 3 GLU HB2 H 2.050 . . 21 15 3 GLU HB3 H 1.920 . . 22 15 3 GLU HG2 H 2.269 . . 23 15 3 GLU HG3 H 2.269 . . 24 15 3 GLU C C 176.332 . . 25 15 3 GLU CA C 56.604 . . 26 15 3 GLU CB C 30.100 . . 27 15 3 GLU CG C 36.210 . . 28 15 3 GLU N N 120.600 . . 29 16 4 ASP H H 8.340 . . 30 16 4 ASP HA H 4.726 . . 31 16 4 ASP HB2 H 2.780 . . 32 16 4 ASP HB3 H 2.647 . . 33 16 4 ASP C C 176.633 . . 34 16 4 ASP CA C 54.164 . . 35 16 4 ASP CB C 41.309 . . 36 16 4 ASP N N 121.500 . . 37 17 5 THR H H 8.204 . . 38 17 5 THR HA H 4.433 . . 39 17 5 THR HB H 4.341 . . 40 17 5 THR HG2 H 1.200 . . 41 17 5 THR C C 175.151 . . 42 17 5 THR CA C 61.850 . . 43 17 5 THR CB C 69.746 . . 44 17 5 THR CG2 C 21.515 . . 45 17 5 THR N N 114.736 . . 46 18 6 THR H H 8.328 . . 47 18 6 THR HA H 4.318 . . 48 18 6 THR HB H 4.243 . . 49 18 6 THR HG2 H 1.220 . . 50 18 6 THR C C 174.870 . . 51 18 6 THR CA C 62.587 . . 52 18 6 THR CB C 69.879 . . 53 18 6 THR CG2 C 21.515 . . 54 18 6 THR N N 116.454 . . 55 19 7 GLN H H 8.431 . . 56 19 7 GLN HA H 4.350 . . 57 19 7 GLN HB2 H 2.139 . . 58 19 7 GLN HB3 H 2.000 . . 59 19 7 GLN HG2 H 2.362 . . 60 19 7 GLN HG3 H 2.357 . . 61 19 7 GLN C C 176.072 . . 62 19 7 GLN CA C 56.221 . . 63 19 7 GLN CB C 29.360 . . 64 19 7 GLN CG C 33.830 . . 65 19 7 GLN N N 122.321 . . 66 19 7 GLN NE2 N 112.000 . . 67 20 8 ASP H H 8.326 . . 68 20 8 ASP HA H 4.587 . . 69 20 8 ASP HB2 H 2.730 . . 70 20 8 ASP HB3 H 2.670 . . 71 20 8 ASP CA C 54.507 . . 72 20 8 ASP CB C 41.313 . . 73 20 8 ASP N N 121.800 . . 74 21 9 ASP H H 8.231 . . 75 21 9 ASP HA H 4.583 . . 76 21 9 ASP HB2 H 2.685 . . 77 21 9 ASP HB3 H 2.715 . . 78 21 9 ASP CA C 55.060 . . 79 21 9 ASP CB C 41.175 . . 80 21 9 ASP N N 120.500 . . 81 22 10 ASP H H 8.336 . . 82 22 10 ASP HA H 4.533 . . 83 22 10 ASP HB2 H 2.745 . . 84 22 10 ASP HB3 H 2.745 . . 85 22 10 ASP C C 178.035 . . 86 22 10 ASP CA C 55.459 . . 87 22 10 ASP CB C 41.075 . . 88 22 10 ASP N N 120.997 . . 89 23 11 MET H H 8.386 . . 90 23 11 MET HA H 4.324 . . 91 23 11 MET HB2 H 2.076 . . 92 23 11 MET HB3 H 2.179 . . 93 23 11 MET HG2 H 2.600 . . 94 23 11 MET HG3 H 2.560 . . 95 23 11 MET HE H 2.069 . . 96 23 11 MET C C 178.035 . . 97 23 11 MET CA C 57.730 . . 98 23 11 MET CB C 32.080 . . 99 23 11 MET CG C 32.200 . . 100 23 11 MET CE C 17.079 . . 101 23 11 MET N N 121.416 . . 102 24 12 LYS H H 8.261 . . 103 24 12 LYS HA H 3.877 . . 104 24 12 LYS HB2 H 1.880 . . 105 24 12 LYS HB3 H 1.945 . . 106 24 12 LYS HG2 H 1.300 . . 107 24 12 LYS HG3 H 1.300 . . 108 24 12 LYS HD2 H 1.732 . . 109 24 12 LYS HD3 H 1.736 . . 110 24 12 LYS HE2 H 2.981 . . 111 24 12 LYS HE3 H 2.981 . . 112 24 12 LYS C C 178.015 . . 113 24 12 LYS CA C 59.833 . . 114 24 12 LYS CB C 32.300 . . 115 24 12 LYS CG C 26.000 . . 116 24 12 LYS CD C 29.580 . . 117 24 12 LYS CE C 42.200 . . 118 24 12 LYS N N 119.480 . . 119 25 13 GLN H H 8.064 . . 120 25 13 GLN HA H 4.180 . . 121 25 13 GLN HB2 H 2.164 . . 122 25 13 GLN HB3 H 2.164 . . 123 25 13 GLN HG2 H 2.482 . . 124 25 13 GLN HG3 H 2.482 . . 125 25 13 GLN HE21 H 6.840 . . 126 25 13 GLN HE22 H 7.576 . . 127 25 13 GLN C C 178.335 . . 128 25 13 GLN CA C 57.720 . . 129 25 13 GLN CB C 28.292 . . 130 25 13 GLN CG C 33.945 . . 131 25 13 GLN N N 116.436 . . 132 25 13 GLN NE2 N 112.385 . . 133 26 14 SER H H 8.064 . . 134 26 14 SER HA H 4.313 . . 135 26 14 SER HB2 H 4.065 . . 136 26 14 SER HB3 H 3.883 . . 137 26 14 SER C C 178.335 . . 138 26 14 SER CA C 61.001 . . 139 26 14 SER CB C 63.404 . . 140 26 14 SER N N 115.680 . . 141 27 15 ILE H H 7.874 . . 142 27 15 ILE HA H 4.174 . . 143 27 15 ILE HB H 2.066 . . 144 27 15 ILE HG12 H 1.672 . . 145 27 15 ILE HG13 H 1.255 . . 146 27 15 ILE HG2 H 0.948 . . 147 27 15 ILE HD1 H 0.793 . . 148 27 15 ILE C C 176.913 . . 149 27 15 ILE CA C 63.104 . . 150 27 15 ILE CB C 38.572 . . 151 27 15 ILE CG1 C 28.800 . . 152 27 15 ILE CG2 C 18.443 . . 153 27 15 ILE CD1 C 14.469 . . 154 27 15 ILE N N 118.339 . . 155 28 16 VAL H H 7.567 . . 156 28 16 VAL HA H 3.500 . . 157 28 16 VAL HB H 2.179 . . 158 28 16 VAL HG1 H 1.047 . . 159 28 16 VAL HG2 H 1.175 . . 160 28 16 VAL C C 177.093 . . 161 28 16 VAL CA C 67.209 . . 162 28 16 VAL CB C 31.729 . . 163 28 16 VAL CG1 C 21.752 . . 164 28 16 VAL CG2 C 23.454 . . 165 28 16 VAL N N 118.712 . . 166 29 17 LYS H H 7.728 . . 167 29 17 LYS HA H 4.030 . . 168 29 17 LYS HB2 H 1.572 . . 169 29 17 LYS HB3 H 1.370 . . 170 29 17 LYS HG2 H 0.804 . . 171 29 17 LYS HG3 H 0.600 . . 172 29 17 LYS HD2 H 1.250 . . 173 29 17 LYS HD3 H 1.250 . . 174 29 17 LYS HE2 H 2.526 . . 175 29 17 LYS HE3 H 2.526 . . 176 29 17 LYS C C 178.756 . . 177 29 17 LYS CA C 59.132 . . 178 29 17 LYS CB C 31.460 . . 179 29 17 LYS CG C 23.560 . . 180 29 17 LYS CD C 29.080 . . 181 29 17 LYS CE C 41.741 . . 182 29 17 LYS N N 116.692 . . 183 30 18 TRP H H 7.486 . . 184 30 18 TRP HA H 4.538 . . 185 30 18 TRP HB2 H 3.330 . . 186 30 18 TRP HB3 H 3.060 . . 187 30 18 TRP HD1 H 7.310 . . 188 30 18 TRP HE1 H 10.164 . . 189 30 18 TRP HE3 H 7.464 . . 190 30 18 TRP HZ2 H 7.387 . . 191 30 18 TRP HZ3 H 7.056 . . 192 30 18 TRP HH2 H 7.115 . . 193 30 18 TRP C C 178.215 . . 194 30 18 TRP CA C 58.598 . . 195 30 18 TRP CB C 29.360 . . 196 30 18 TRP CD1 C 133.5 . . 197 30 18 TRP CE3 C 122.47 . . 198 30 18 TRP CZ2 C 116.340 . . 199 30 18 TRP CZ3 C 123.800 . . 200 30 18 TRP CH2 C 126.470 . . 201 30 18 TRP N N 119.571 . . 202 30 18 TRP NE1 N 128.500 . . 203 31 19 LEU H H 8.178 . . 204 31 19 LEU HA H 3.945 . . 205 31 19 LEU HB2 H 1.884 . . 206 31 19 LEU HB3 H 1.173 . . 207 31 19 LEU HG H 0.914 . . 208 31 19 LEU HD1 H 0.799 . . 209 31 19 LEU HD2 H 0.803 . . 210 31 19 LEU C C 179.697 . . 211 31 19 LEU CA C 57.577 . . 212 31 19 LEU CB C 41.335 . . 213 31 19 LEU CG C 26.084 . . 214 31 19 LEU CD1 C 24.063 . . 215 31 19 LEU CD2 C 24.075 . . 216 31 19 LEU N N 118.175 . . 217 32 20 PHE H H 7.644 . . 218 32 20 PHE HA H 4.373 . . 219 32 20 PHE HB2 H 3.354 . . 220 32 20 PHE HB3 H 3.000 . . 221 32 20 PHE HD1 H 7.388 . . 222 32 20 PHE HD2 H 7.384 . . 223 32 20 PHE HE1 H 7.302 . . 224 32 20 PHE HE2 H 7.297 . . 225 32 20 PHE C C 175.471 . . 226 32 20 PHE CA C 60.868 . . 227 32 20 PHE CB C 37.683 . . 228 32 20 PHE CD1 C 133.470 . . 229 32 20 PHE CD2 C 133.470 . . 230 32 20 PHE CE1 C 131.800 . . 231 32 20 PHE CE2 C 131.800 . . 232 32 20 PHE N N 115.377 . . 233 33 21 GLU H H 7.660 . . 234 33 21 GLU HA H 4.473 . . 235 33 21 GLU HB2 H 2.460 . . 236 33 21 GLU HB3 H 2.241 . . 237 33 21 GLU HG2 H 2.360 . . 238 33 21 GLU HG3 H 2.638 . . 239 33 21 GLU C C 177.173 . . 240 33 21 GLU CA C 56.462 . . 241 33 21 GLU CB C 29.894 . . 242 33 21 GLU CG C 36.100 . . 243 33 21 GLU N N 117.632 . . 244 34 22 LEU H H 7.065 . . 245 34 22 LEU HA H 4.533 . . 246 34 22 LEU HB2 H 1.967 . . 247 34 22 LEU HB3 H 1.875 . . 248 34 22 LEU HG H 1.851 . . 249 34 22 LEU HD1 H 0.838 . . 250 34 22 LEU HD2 H 0.838 . . 251 34 22 LEU C C 175.631 . . 252 34 22 LEU CA C 53.579 . . 253 34 22 LEU CB C 42.570 . . 254 34 22 LEU CG C 27.070 . . 255 34 22 LEU CD1 C 22.582 . . 256 34 22 LEU CD2 C 22.565 . . 257 34 22 LEU N N 117.880 . . 258 35 23 ASN H H 7.976 . . 259 35 23 ASN HA H 4.663 . . 260 35 23 ASN HB2 H 3.274 . . 261 35 23 ASN HB3 H 2.780 . . 262 35 23 ASN HD21 H 6.810 . . 263 35 23 ASN HD22 H 7.622 . . 264 35 23 ASN C C 175.251 . . 265 35 23 ASN CA C 52.700 . . 266 35 23 ASN CB C 38.338 . . 267 35 23 ASN N N 117.000 . . 268 35 23 ASN ND2 N 112.730 . . 269 36 24 ALA H H 8.575 . . 270 36 24 ALA HA H 3.874 . . 271 36 24 ALA HB H 1.475 . . 272 36 24 ALA C C 180.257 . . 273 36 24 ALA CA C 56.100 . . 274 36 24 ALA CB C 18.695 . . 275 36 24 ALA N N 121.299 . . 276 37 25 LYS H H 8.172 . . 277 37 25 LYS HA H 4.145 . . 278 37 25 LYS HB2 H 1.945 . . 279 37 25 LYS HB3 H 1.755 . . 280 37 25 LYS HG2 H 1.555 . . 281 37 25 LYS HG3 H 1.500 . . 282 37 25 LYS HD2 H 1.720 . . 283 37 25 LYS HD3 H 1.629 . . 284 37 25 LYS HE2 H 2.976 . . 285 37 25 LYS HE3 H 2.971 . . 286 37 25 LYS C C 178.455 . . 287 37 25 LYS CA C 58.932 . . 288 37 25 LYS CB C 31.836 . . 289 37 25 LYS CG C 25.000 . . 290 37 25 LYS CD C 28.457 . . 291 37 25 LYS CE C 41.724 . . 292 37 25 LYS N N 118.859 . . 293 38 26 GLN H H 8.097 . . 294 38 26 GLN HA H 3.688 . . 295 38 26 GLN HB2 H 2.300 . . 296 38 26 GLN HB3 H 1.684 . . 297 38 26 GLN HG2 H 2.696 . . 298 38 26 GLN HG3 H 2.696 . . 299 38 26 GLN HE21 H 6.722 . . 300 38 26 GLN HE22 H 7.744 . . 301 38 26 GLN C C 178.195 . . 302 38 26 GLN CA C 58.700 . . 303 38 26 GLN CB C 29.230 . . 304 38 26 GLN CG C 33.889 . . 305 38 26 GLN N N 117.470 . . 306 38 26 GLN NE2 N 109.460 . . 307 39 27 ARG H H 8.380 . . 308 39 27 ARG HA H 3.711 . . 309 39 27 ARG HB2 H 1.806 . . 310 39 27 ARG HB3 H 1.805 . . 311 39 27 ARG HG2 H 1.654 . . 312 39 27 ARG HG3 H 1.654 . . 313 39 27 ARG HD2 H 3.169 . . 314 39 27 ARG HD3 H 3.169 . . 315 39 27 ARG HE H 7.560 . . 316 39 27 ARG C C 176.252 . . 317 39 27 ARG CA C 60.000 . . 318 39 27 ARG CB C 29.900 . . 319 39 27 ARG CG C 27.074 . . 320 39 27 ARG CD C 43.580 . . 321 39 27 ARG N N 117.692 . . 322 39 27 ARG NE N 128.200 . . 323 40 28 GLU H H 7.967 . . 324 40 28 GLU HA H 3.862 . . 325 40 28 GLU HB2 H 2.195 . . 326 40 28 GLU HB3 H 2.194 . . 327 40 28 GLU HG2 H 2.000 . . 328 40 28 GLU HG3 H 2.000 . . 329 40 28 GLU C C 178.355 . . 330 40 28 GLU CA C 59.862 . . 331 40 28 GLU CB C 29.490 . . 332 40 28 GLU CG C 36.310 . . 333 40 28 GLU N N 117.843 . . 334 41 29 VAL H H 8.126 . . 335 41 29 VAL HA H 3.285 . . 336 41 29 VAL HB H 2.031 . . 337 41 29 VAL HG1 H 0.772 . . 338 41 29 VAL HG2 H 0.916 . . 339 41 29 VAL C C 177.274 . . 340 41 29 VAL CA C 67.970 . . 341 41 29 VAL CB C 31.629 . . 342 41 29 VAL CG1 C 21.070 . . 343 41 29 VAL CG2 C 24.450 . . 344 41 29 VAL N N 117.374 . . 345 42 30 LEU H H 8.210 . . 346 42 30 LEU HA H 3.931 . . 347 42 30 LEU HB2 H 1.888 . . 348 42 30 LEU HB3 H 1.262 . . 349 42 30 LEU HG H 1.976 . . 350 42 30 LEU HD1 H 0.729 . . 351 42 30 LEU HD2 H 0.735 . . 352 42 30 LEU C C 178.715 . . 353 42 30 LEU CA C 58.507 . . 354 42 30 LEU CB C 41.337 . . 355 42 30 LEU CG C 27.829 . . 356 42 30 LEU CD1 C 25.435 . . 357 42 30 LEU CD2 C 25.450 . . 358 42 30 LEU N N 116.806 . . 359 43 31 ALA H H 8.760 . . 360 43 31 ALA HA H 3.972 . . 361 43 31 ALA HB H 1.530 . . 362 43 31 ALA C C 179.857 . . 363 43 31 ALA CA C 55.700 . . 364 43 31 ALA CB C 18.070 . . 365 43 31 ALA N N 120.161 . . 366 44 32 ARG H H 8.120 . . 367 44 32 ARG HA H 3.750 . . 368 44 32 ARG HB2 H 1.565 . . 369 44 32 ARG HB3 H 1.363 . . 370 44 32 ARG HG2 H 0.560 . . 371 44 32 ARG HG3 H 1.020 . . 372 44 32 ARG HD2 H 2.437 . . 373 44 32 ARG HD3 H 2.935 . . 374 44 32 ARG HE H 6.311 . . 375 44 32 ARG HH21 H 7.200 . . 376 44 32 ARG C C 178.155 . . 377 44 32 ARG CA C 58.598 . . 378 44 32 ARG CB C 31.496 . . 379 44 32 ARG CG C 28.450 . . 380 44 32 ARG CD C 43.600 . . 381 44 32 ARG N N 116.411 . . 382 45 33 ARG H H 8.115 . . 383 45 33 ARG HA H 4.309 . . 384 45 33 ARG HB2 H 1.475 . . 385 45 33 ARG HB3 H 1.482 . . 386 45 33 ARG HG2 H 1.478 . . 387 45 33 ARG HG3 H 1.478 . . 388 45 33 ARG HD2 H 3.307 . . 389 45 33 ARG HD3 H 3.311 . . 390 45 33 ARG HE H 6.539 . . 391 45 33 ARG C C 177.594 . . 392 45 33 ARG CA C 56.229 . . 393 45 33 ARG CB C 28.059 . . 394 45 33 ARG CG C 28.081 . . 395 45 33 ARG CD C 40.700 . . 396 45 33 ARG N N 116.338 . . 397 46 34 PHE H H 7.897 . . 398 46 34 PHE HA H 4.771 . . 399 46 34 PHE HB2 H 2.675 . . 400 46 34 PHE HB3 H 3.337 . . 401 46 34 PHE HD1 H 7.359 . . 402 46 34 PHE HD2 H 7.362 . . 403 46 34 PHE HE1 H 7.077 . . 404 46 34 PHE HE2 H 7.077 . . 405 46 34 PHE HZ H 7.074 . . 406 46 34 PHE C C 176.292 . . 407 46 34 PHE CA C 57.663 . . 408 46 34 PHE CB C 38.705 . . 409 46 34 PHE CD1 C 133.800 . . 410 46 34 PHE CD2 C 133.800 . . 411 46 34 PHE CE1 C 132.700 . . 412 46 34 PHE CE2 C 132.700 . . 413 46 34 PHE CZ C 130.860 . . 414 46 34 PHE N N 111.162 . . 415 47 35 GLY H H 7.776 . . 416 47 35 GLY HA2 H 3.884 . . 417 47 35 GLY HA3 H 3.694 . . 418 47 35 GLY C C 174.290 . . 419 47 35 GLY CA C 48.051 . . 420 47 35 GLY N N 111.125 . . 421 48 36 LEU H H 8.974 . . 422 48 36 LEU HA H 4.923 . . 423 48 36 LEU HB2 H 1.621 . . 424 48 36 LEU HB3 H 1.485 . . 425 48 36 LEU HG H 0.830 . . 426 48 36 LEU HD1 H 0.880 . . 427 48 36 LEU HD2 H 0.880 . . 428 48 36 LEU C C 176.392 . . 429 48 36 LEU CA C 52.590 . . 430 48 36 LEU CB C 44.812 . . 431 48 36 LEU CG C 26.211 . . 432 48 36 LEU CD1 C 22.900 . . 433 48 36 LEU CD2 C 22.900 . . 434 48 36 LEU N N 119.531 . . 435 49 37 LEU H H 8.906 . . 436 49 37 LEU HA H 3.884 . . 437 49 37 LEU HB2 H 2.000 . . 438 49 37 LEU HB3 H 1.646 . . 439 49 37 LEU HG H 0.784 . . 440 49 37 LEU HD1 H 0.972 . . 441 49 37 LEU HD2 H 0.972 . . 442 49 37 LEU C C 176.392 . . 443 49 37 LEU CA C 55.527 . . 444 49 37 LEU CB C 38.831 . . 445 49 37 LEU CG C 26.000 . . 446 49 37 LEU CD1 C 23.070 . . 447 49 37 LEU CD2 C 23.070 . . 448 49 37 LEU N N 112.332 . . 449 50 38 GLY H H 8.416 . . 450 50 38 GLY HA2 H 4.074 . . 451 50 38 GLY HA3 H 3.454 . . 452 50 38 GLY C C 175.111 . . 453 50 38 GLY CA C 44.960 . . 454 50 38 GLY N N 105.327 . . 455 51 39 TYR H H 7.387 . . 456 51 39 TYR HA H 4.473 . . 457 51 39 TYR HB2 H 3.254 . . 458 51 39 TYR HB3 H 2.911 . . 459 51 39 TYR HD1 H 7.269 . . 460 51 39 TYR HD2 H 7.269 . . 461 51 39 TYR HE1 H 6.700 . . 462 51 39 TYR HE2 H 6.700 . . 463 51 39 TYR C C 176.272 . . 464 51 39 TYR CA C 58.498 . . 465 51 39 TYR CB C 38.372 . . 466 51 39 TYR CD1 C 69.500 . . 467 51 39 TYR CD2 C 69.500 . . 468 51 39 TYR CE1 C 53.840 . . 469 51 39 TYR CE2 C 53.840 . . 470 51 39 TYR N N 120.597 . . 471 52 40 GLU H H 8.494 . . 472 52 40 GLU HA H 4.423 . . 473 52 40 GLU HB2 H 2.017 . . 474 52 40 GLU HB3 H 1.905 . . 475 52 40 GLU HG2 H 2.283 . . 476 52 40 GLU HG3 H 2.298 . . 477 52 40 GLU C C 175.691 . . 478 52 40 GLU CA C 55.000 . . 479 52 40 GLU CB C 30.595 . . 480 52 40 GLU CG C 36.365 . . 481 52 40 GLU N N 120.841 . . 482 53 41 ALA H H 8.491 . . 483 53 41 ALA HA H 3.924 . . 484 53 41 ALA HB H 1.194 . . 485 53 41 ALA C C 177.193 . . 486 53 41 ALA CA C 53.658 . . 487 53 41 ALA CB C 18.412 . . 488 53 41 ALA N N 125.749 . . 489 54 42 ALA H H 8.074 . . 490 54 42 ALA HA H 4.927 . . 491 54 42 ALA HB H 1.395 . . 492 54 42 ALA C C 176.993 . . 493 54 42 ALA CA C 50.521 . . 494 54 42 ALA CB C 23.452 . . 495 54 42 ALA N N 126.321 . . 496 55 43 THR H H 8.408 . . 497 55 43 THR HA H 4.145 . . 498 55 43 THR HB H 4.711 . . 499 55 43 THR HG2 H 1.393 . . 500 55 43 THR C C 174.951 . . 501 55 43 THR CA C 61.202 . . 502 55 43 THR CB C 71.511 . . 503 55 43 THR CG2 C 21.950 . . 504 55 43 THR N N 109.838 . . 505 56 44 LEU H H 8.824 . . 506 56 44 LEU HA H 3.698 . . 507 56 44 LEU HB2 H 1.743 . . 508 56 44 LEU HB3 H 1.377 . . 509 56 44 LEU HG H 1.625 . . 510 56 44 LEU HD1 H 0.876 . . 511 56 44 LEU HD2 H 0.776 . . 512 56 44 LEU C C 178.695 . . 513 56 44 LEU CA C 59.332 . . 514 56 44 LEU CB C 43.200 . . 515 56 44 LEU CG C 27.227 . . 516 56 44 LEU CD1 C 25.593 . . 517 56 44 LEU CD2 C 23.827 . . 518 56 44 LEU N N 120.279 . . 519 57 45 GLU H H 8.888 . . 520 57 45 GLU HA H 3.855 . . 521 57 45 GLU HB2 H 2.059 . . 522 57 45 GLU HB3 H 1.881 . . 523 57 45 GLU HG2 H 2.203 . . 524 57 45 GLU HG3 H 2.464 . . 525 57 45 GLU C C 178.976 . . 526 57 45 GLU CA C 59.860 . . 527 57 45 GLU CB C 29.083 . . 528 57 45 GLU CG C 36.700 . . 529 57 45 GLU N N 116.073 . . 530 58 46 ASP H H 7.778 . . 531 58 46 ASP HA H 4.433 . . 532 58 46 ASP HB2 H 2.840 . . 533 58 46 ASP HB3 H 2.680 . . 534 58 46 ASP C C 178.896 . . 535 58 46 ASP CA C 57.593 . . 536 58 46 ASP CB C 40.241 . . 537 58 46 ASP N N 122.356 . . 538 59 47 VAL H H 8.665 . . 539 59 47 VAL HA H 3.481 . . 540 59 47 VAL HB H 2.058 . . 541 59 47 VAL HG1 H 0.858 . . 542 59 47 VAL HG2 H 0.857 . . 543 59 47 VAL C C 178.195 . . 544 59 47 VAL CA C 67.243 . . 545 59 47 VAL CB C 31.456 . . 546 59 47 VAL CG1 C 24.277 . . 547 59 47 VAL CG2 C 24.265 . . 548 59 47 VAL N N 121.087 . . 549 60 48 GLY H H 8.350 . . 550 60 48 GLY HA2 H 3.694 . . 551 60 48 GLY HA3 H 3.404 . . 552 60 48 GLY C C 176.052 . . 553 60 48 GLY CA C 48.850 . . 554 60 48 GLY N N 105.280 . . 555 61 49 ARG H H 7.842 . . 556 61 49 ARG HA H 4.040 . . 557 61 49 ARG HB2 H 1.988 . . 558 61 49 ARG HB3 H 1.987 . . 559 61 49 ARG HG2 H 1.791 . . 560 61 49 ARG HG3 H 1.606 . . 561 61 49 ARG HD2 H 3.248 . . 562 61 49 ARG HD3 H 3.251 . . 563 61 49 ARG HE H 7.300 . . 564 61 49 ARG C C 179.036 . . 565 61 49 ARG CA C 59.399 . . 566 61 49 ARG CB C 30.086 . . 567 61 49 ARG CG C 27.739 . . 568 61 49 ARG CD C 43.394 . . 569 61 49 ARG N N 120.757 . . 570 62 50 GLU H H 7.833 . . 571 62 50 GLU HA H 4.138 . . 572 62 50 GLU HB2 H 1.986 . . 573 62 50 GLU HB3 H 1.986 . . 574 62 50 GLU HG2 H 2.372 . . 575 62 50 GLU HG3 H 2.372 . . 576 62 50 GLU C C 178.615 . . 577 62 50 GLU CA C 59.265 . . 578 62 50 GLU CB C 30.080 . . 579 62 50 GLU CG C 35.700 . . 580 62 50 GLU N N 117.890 . . 581 63 51 ILE H H 8.009 . . 582 63 51 ILE HA H 4.544 . . 583 63 51 ILE HB H 2.010 . . 584 63 51 ILE HG12 H 1.400 . . 585 63 51 ILE HG13 H 1.172 . . 586 63 51 ILE HG2 H 0.748 . . 587 63 51 ILE HD1 H 0.584 . . 588 63 51 ILE C C 175.952 . . 589 63 51 ILE CA C 61.097 . . 590 63 51 ILE CB C 38.505 . . 591 63 51 ILE CG1 C 25.456 . . 592 63 51 ILE CG2 C 16.695 . . 593 63 51 ILE CD1 C 14.850 . . 594 63 51 ILE N N 110.326 . . 595 64 52 GLY H H 7.854 . . 596 64 52 GLY HA2 H 4.000 . . 597 64 52 GLY HA3 H 3.864 . . 598 64 52 GLY C C 174.330 . . 599 64 52 GLY CA C 46.849 . . 600 64 52 GLY N N 112.061 . . 601 65 53 LEU H H 8.259 . . 602 65 53 LEU HA H 4.935 . . 603 65 53 LEU HB2 H 1.468 . . 604 65 53 LEU HB3 H 1.290 . . 605 65 53 LEU HG H 0.677 . . 606 65 53 LEU HD1 H 0.912 . . 607 65 53 LEU HD2 H 0.912 . . 608 65 53 LEU C C 176.593 . . 609 65 53 LEU CA C 52.590 . . 610 65 53 LEU CB C 47.842 . . 611 65 53 LEU CG C 26.248 . . 612 65 53 LEU CD1 C 23.273 . . 613 65 53 LEU CD2 C 23.273 . . 614 65 53 LEU N N 119.944 . . 615 66 54 THR H H 7.910 . . 616 66 54 THR HA H 4.250 . . 617 66 54 THR HB H 4.726 . . 618 66 54 THR HG2 H 1.374 . . 619 66 54 THR C C 175.451 . . 620 66 54 THR CA C 61.000 . . 621 66 54 THR CB C 70.680 . . 622 66 54 THR CG2 C 22.320 . . 623 66 54 THR N N 110.262 . . 624 67 55 ARG H H 8.909 . . 625 67 55 ARG HA H 3.720 . . 626 67 55 ARG HB2 H 1.791 . . 627 67 55 ARG HB3 H 1.897 . . 628 67 55 ARG HG2 H 1.583 . . 629 67 55 ARG HG3 H 1.532 . . 630 67 55 ARG HD2 H 3.236 . . 631 67 55 ARG HD3 H 3.236 . . 632 67 55 ARG C C 177.814 . . 633 67 55 ARG CA C 60.000 . . 634 67 55 ARG CB C 29.827 . . 635 67 55 ARG CG C 27.320 . . 636 67 55 ARG CD C 43.580 . . 637 67 55 ARG N N 121.520 . . 638 68 56 GLU H H 7.906 . . 639 68 56 GLU HA H 4.144 . . 640 68 56 GLU HB2 H 2.070 . . 641 68 56 GLU HB3 H 1.880 . . 642 68 56 GLU HG2 H 2.370 . . 643 68 56 GLU HG3 H 2.372 . . 644 68 56 GLU C C 179.036 . . 645 68 56 GLU CA C 59.399 . . 646 68 56 GLU CB C 28.839 . . 647 68 56 GLU CG C 35.737 . . 648 68 56 GLU N N 117.720 . . 649 69 57 ARG H H 7.728 . . 650 69 57 ARG HA H 4.153 . . 651 69 57 ARG HB2 H 1.956 . . 652 69 57 ARG HB3 H 1.956 . . 653 69 57 ARG HG2 H 1.837 . . 654 69 57 ARG HG3 H 1.687 . . 655 69 57 ARG HD2 H 3.210 . . 656 69 57 ARG HD3 H 3.415 . . 657 69 57 ARG C C 178.876 . . 658 69 57 ARG CA C 58.064 . . 659 69 57 ARG CB C 29.360 . . 660 69 57 ARG CG C 27.320 . . 661 69 57 ARG CD C 42.500 . . 662 69 57 ARG N N 121.025 . . 663 70 58 VAL H H 8.353 . . 664 70 58 VAL HA H 3.400 . . 665 70 58 VAL HB H 2.105 . . 666 70 58 VAL HG1 H 0.903 . . 667 70 58 VAL HG2 H 0.903 . . 668 70 58 VAL C C 177.414 . . 669 70 58 VAL CA C 67.243 . . 670 70 58 VAL CB C 31.095 . . 671 70 58 VAL CG1 C 23.878 . . 672 70 58 VAL CG2 C 23.836 . . 673 70 58 VAL N N 118.604 . . 674 71 59 ARG H H 8.206 . . 675 71 59 ARG HA H 3.713 . . 676 71 59 ARG HB2 H 2.089 . . 677 71 59 ARG HB3 H 1.807 . . 678 71 59 ARG HG2 H 1.630 . . 679 71 59 ARG HG3 H 1.630 . . 680 71 59 ARG HD2 H 3.200 . . 681 71 59 ARG HD3 H 3.200 . . 682 71 59 ARG C C 177.634 . . 683 71 59 ARG CA C 59.970 . . 684 71 59 ARG CB C 29.800 . . 685 71 59 ARG CG C 27.320 . . 686 71 59 ARG CD C 43.460 . . 687 71 59 ARG N N 120.120 . . 688 72 60 GLN H H 7.900 . . 689 72 60 GLN HA H 3.966 . . 690 72 60 GLN HB2 H 2.283 . . 691 72 60 GLN HB3 H 2.157 . . 692 72 60 GLN HG2 H 2.626 . . 693 72 60 GLN HG3 H 2.400 . . 694 72 60 GLN HE21 H 6.783 . . 695 72 60 GLN HE22 H 7.775 . . 696 72 60 GLN C C 174.991 . . 697 72 60 GLN CA C 59.219 . . 698 72 60 GLN CB C 28.323 . . 699 72 60 GLN CG C 33.465 . . 700 72 60 GLN N N 117.700 . . 701 72 60 GLN NE2 N 112.040 . . 702 73 61 ILE H H 8.120 . . 703 73 61 ILE HA H 3.827 . . 704 73 61 ILE HB H 1.808 . . 705 73 61 ILE HG12 H 1.043 . . 706 73 61 ILE HG13 H 1.037 . . 707 73 61 ILE HG2 H 0.828 . . 708 73 61 ILE HD1 H 0.730 . . 709 73 61 ILE C C 178.075 . . 710 73 61 ILE CA C 65.309 . . 711 73 61 ILE CB C 38.337 . . 712 73 61 ILE CG1 C 28.830 . . 713 73 61 ILE CG2 C 18.452 . . 714 73 61 ILE CD1 C 14.700 . . 715 73 61 ILE N N 120.665 . . 716 74 62 GLN H H 8.736 . . 717 74 62 GLN HA H 3.786 . . 718 74 62 GLN HB2 H 2.402 . . 719 74 62 GLN HB3 H 2.035 . . 720 74 62 GLN HG2 H 1.955 . . 721 74 62 GLN HG3 H 2.183 . . 722 74 62 GLN HE21 H 7.088 . . 723 74 62 GLN HE22 H 6.905 . . 724 74 62 GLN C C 177.554 . . 725 74 62 GLN CA C 59.840 . . 726 74 62 GLN CB C 29.336 . . 727 74 62 GLN CG C 34.795 . . 728 74 62 GLN N N 121.429 . . 729 74 62 GLN NE2 N 109.296 . . 730 75 63 VAL H H 8.594 . . 731 75 63 VAL HA H 3.650 . . 732 75 63 VAL HB H 2.230 . . 733 75 63 VAL HG1 H 0.993 . . 734 75 63 VAL HG2 H 1.151 . . 735 75 63 VAL C C 179.316 . . 736 75 63 VAL CA C 67.000 . . 737 75 63 VAL CB C 31.930 . . 738 75 63 VAL CG1 C 20.950 . . 739 75 63 VAL CG2 C 23.000 . . 740 75 63 VAL N N 118.497 . . 741 76 64 GLU H H 8.165 . . 742 76 64 GLU HA H 4.145 . . 743 76 64 GLU HB2 H 2.200 . . 744 76 64 GLU HB3 H 2.000 . . 745 76 64 GLU HG2 H 2.370 . . 746 76 64 GLU HG3 H 2.443 . . 747 76 64 GLU C C 179.537 . . 748 76 64 GLU CA C 59.065 . . 749 76 64 GLU CB C 29.426 . . 750 76 64 GLU CG C 36.101 . . 751 76 64 GLU N N 120.789 . . 752 77 65 GLY H H 9.305 . . 753 77 65 GLY HA2 H 3.824 . . 754 77 65 GLY HA3 H 3.475 . . 755 77 65 GLY C C 175.011 . . 756 77 65 GLY CA C 47.215 . . 757 77 65 GLY N N 108.577 . . 758 78 66 LEU H H 8.738 . . 759 78 66 LEU HA H 3.993 . . 760 78 66 LEU HB2 H 1.965 . . 761 78 66 LEU HB3 H 1.400 . . 762 78 66 LEU HG H 0.897 . . 763 78 66 LEU HD1 H 0.683 . . 764 78 66 LEU HD2 H 0.687 . . 765 78 66 LEU C C 178.976 . . 766 78 66 LEU CA C 57.850 . . 767 78 66 LEU CB C 41.709 . . 768 78 66 LEU CG C 26.064 . . 769 78 66 LEU CD1 C 23.276 . . 770 78 66 LEU CD2 C 23.320 . . 771 78 66 LEU N N 121.556 . . 772 79 67 ARG H H 8.079 . . 773 79 67 ARG HA H 3.970 . . 774 79 67 ARG HB2 H 1.982 . . 775 79 67 ARG HB3 H 1.982 . . 776 79 67 ARG HG2 H 1.766 . . 777 79 67 ARG HG3 H 1.586 . . 778 79 67 ARG HD2 H 3.167 . . 779 79 67 ARG HD3 H 3.165 . . 780 79 67 ARG C C 179.356 . . 781 79 67 ARG CA C 60.000 . . 782 79 67 ARG CB C 30.080 . . 783 79 67 ARG CG C 27.204 . . 784 79 67 ARG CD C 43.512 . . 785 79 67 ARG N N 120.562 . . 786 80 68 ARG H H 8.050 . . 787 80 68 ARG HA H 4.147 . . 788 80 68 ARG HB2 H 2.007 . . 789 80 68 ARG HB3 H 2.007 . . 790 80 68 ARG HG2 H 1.840 . . 791 80 68 ARG HG3 H 1.842 . . 792 80 68 ARG HD2 H 3.220 . . 793 80 68 ARG HD3 H 3.450 . . 794 80 68 ARG C C 178.635 . . 795 80 68 ARG CA C 58.106 . . 796 80 68 ARG CB C 29.450 . . 797 80 68 ARG CG C 27.201 . . 798 80 68 ARG CD C 42.835 . . 799 80 68 ARG N N 119.081 . . 800 81 69 LEU H H 8.700 . . 801 81 69 LEU HA H 4.000 . . 802 81 69 LEU HB2 H 1.733 . . 803 81 69 LEU HB3 H 1.585 . . 804 81 69 LEU HG H 1.584 . . 805 81 69 LEU HD1 H 0.810 . . 806 81 69 LEU HD2 H 0.811 . . 807 81 69 LEU C C 178.115 . . 808 81 69 LEU CA C 57.720 . . 809 81 69 LEU CB C 42.000 . . 810 81 69 LEU CG C 26.450 . . 811 81 69 LEU CD1 C 23.700 . . 812 81 69 LEU CD2 C 23.700 . . 813 81 69 LEU N N 119.611 . . 814 82 70 ARG H H 8.546 . . 815 82 70 ARG HA H 3.743 . . 816 82 70 ARG HB2 H 1.922 . . 817 82 70 ARG HB3 H 1.927 . . 818 82 70 ARG HG2 H 1.525 . . 819 82 70 ARG HG3 H 1.762 . . 820 82 70 ARG HD2 H 3.192 . . 821 82 70 ARG HD3 H 3.192 . . 822 82 70 ARG C C 178.555 . . 823 82 70 ARG CA C 60.534 . . 824 82 70 ARG CB C 29.960 . . 825 82 70 ARG CG C 28.450 . . 826 82 70 ARG CD C 43.570 . . 827 82 70 ARG N N 118.230 . . 828 83 71 GLU H H 7.530 . . 829 83 71 GLU HA H 4.030 . . 830 83 71 GLU HB2 H 2.285 . . 831 83 71 GLU HB3 H 2.160 . . 832 83 71 GLU HG2 H 2.476 . . 833 83 71 GLU HG3 H 2.477 . . 834 83 71 GLU C C 179.416 . . 835 83 71 GLU CA C 59.330 . . 836 83 71 GLU CB C 29.694 . . 837 83 71 GLU CG C 36.215 . . 838 83 71 GLU N N 118.585 . . 839 84 72 ILE H H 8.061 . . 840 84 72 ILE HA H 3.684 . . 841 84 72 ILE HB H 1.815 . . 842 84 72 ILE HG12 H 1.135 . . 843 84 72 ILE HG13 H 1.136 . . 844 84 72 ILE HG2 H 0.677 . . 845 84 72 ILE HD1 H 0.885 . . 846 84 72 ILE C C 178.916 . . 847 84 72 ILE CA C 64.980 . . 848 84 72 ILE CB C 38.872 . . 849 84 72 ILE CG1 C 28.590 . . 850 84 72 ILE CG2 C 17.186 . . 851 84 72 ILE CD1 C 14.574 . . 852 84 72 ILE N N 120.722 . . 853 85 73 LEU H H 8.551 . . 854 85 73 LEU HA H 3.480 . . 855 85 73 LEU HB2 H 1.655 . . 856 85 73 LEU HB3 H 1.206 . . 857 85 73 LEU HG H 1.612 . . 858 85 73 LEU HD1 H 0.552 . . 859 85 73 LEU HD2 H 0.316 . . 860 85 73 LEU C C 179.557 . . 861 85 73 LEU CA C 57.596 . . 862 85 73 LEU CB C 40.207 . . 863 85 73 LEU CG C 26.829 . . 864 85 73 LEU CD1 C 26.075 . . 865 85 73 LEU CD2 C 22.479 . . 866 85 73 LEU N N 119.134 . . 867 86 74 GLN H H 8.214 . . 868 86 74 GLN HA H 4.144 . . 869 86 74 GLN HB2 H 2.280 . . 870 86 74 GLN HB3 H 2.149 . . 871 86 74 GLN HG2 H 2.510 . . 872 86 74 GLN HG3 H 2.448 . . 873 86 74 GLN HE21 H 6.833 . . 874 86 74 GLN HE22 H 7.470 . . 875 86 74 GLN C C 179.797 . . 876 86 74 GLN CA C 59.199 . . 877 86 74 GLN CB C 28.225 . . 878 86 74 GLN CG C 33.952 . . 879 86 74 GLN N N 119.526 . . 880 86 74 GLN NE2 N 111.000 . . 881 87 75 THR H H 7.737 . . 882 87 75 THR HA H 4.130 . . 883 87 75 THR HB H 4.339 . . 884 87 75 THR HG2 H 1.304 . . 885 87 75 THR C C 175.331 . . 886 87 75 THR CA C 65.007 . . 887 87 75 THR CB C 69.245 . . 888 87 75 THR CG2 C 21.855 . . 889 87 75 THR N N 113.563 . . 890 88 76 GLN H H 7.391 . . 891 88 76 GLN HA H 4.300 . . 892 88 76 GLN HB2 H 2.285 . . 893 88 76 GLN HB3 H 1.550 . . 894 88 76 GLN HG2 H 2.102 . . 895 88 76 GLN HG3 H 2.104 . . 896 88 76 GLN HE21 H 7.200 . . 897 88 76 GLN HE22 H 6.780 . . 898 88 76 GLN C C 175.992 . . 899 88 76 GLN CA C 54.597 . . 900 88 76 GLN CB C 28.900 . . 901 88 76 GLN CG C 32.457 . . 902 88 76 GLN N N 117.660 . . 903 88 76 GLN NE2 N 113.400 . . 904 89 77 GLY H H 7.814 . . 905 89 77 GLY HA2 H 4.034 . . 906 89 77 GLY HA3 H 3.824 . . 907 89 77 GLY C C 174.250 . . 908 89 77 GLY CA C 46.115 . . 909 89 77 GLY N N 107.846 . . 910 90 78 LEU H H 7.621 . . 911 90 78 LEU HA H 4.533 . . 912 90 78 LEU HB2 H 1.436 . . 913 90 78 LEU HB3 H 1.277 . . 914 90 78 LEU HG H 1.450 . . 915 90 78 LEU HD1 H 0.825 . . 916 90 78 LEU HD2 H 0.878 . . 917 90 78 LEU C C 175.331 . . 918 90 78 LEU CA C 53.591 . . 919 90 78 LEU CB C 44.513 . . 920 90 78 LEU CG C 27.070 . . 921 90 78 LEU CD1 C 25.830 . . 922 90 78 LEU CD2 C 23.200 . . 923 90 78 LEU N N 120.103 . . 924 91 79 ASN H H 8.364 . . 925 91 79 ASN HA H 4.816 . . 926 91 79 ASN HB2 H 2.930 . . 927 91 79 ASN HB3 H 2.725 . . 928 91 79 ASN HD21 H 6.951 . . 929 91 79 ASN HD22 H 7.630 . . 930 91 79 ASN C C 175.511 . . 931 91 79 ASN CA C 52.090 . . 932 91 79 ASN CB C 39.707 . . 933 91 79 ASN N N 119.750 . . 934 91 79 ASN ND2 N 112.900 . . 935 92 80 ILE H H 8.557 . . 936 92 80 ILE HA H 3.913 . . 937 92 80 ILE HB H 1.821 . . 938 92 80 ILE HG12 H 1.285 . . 939 92 80 ILE HG13 H 1.230 . . 940 92 80 ILE HG2 H 0.872 . . 941 92 80 ILE HD1 H 0.785 . . 942 92 80 ILE C C 175.531 . . 943 92 80 ILE CA C 62.470 . . 944 92 80 ILE CB C 38.841 . . 945 92 80 ILE CG1 C 28.329 . . 946 92 80 ILE CG2 C 17.586 . . 947 92 80 ILE CD1 C 14.643 . . 948 92 80 ILE N N 122.359 . . 949 93 81 GLU H H 8.370 . . 950 93 81 GLU HA H 3.970 . . 951 93 81 GLU HB2 H 2.015 . . 952 93 81 GLU HB3 H 1.961 . . 953 93 81 GLU HG2 H 2.320 . . 954 93 81 GLU HG3 H 2.313 . . 955 93 81 GLU C C 177.814 . . 956 93 81 GLU CA C 59.265 . . 957 93 81 GLU CB C 28.800 . . 958 93 81 GLU CG C 36.580 . . 959 93 81 GLU N N 120.955 . . 960 94 82 ALA H H 7.876 . . 961 94 82 ALA HA H 4.089 . . 962 94 82 ALA HB H 1.371 . . 963 94 82 ALA C C 178.495 . . 964 94 82 ALA CA C 53.758 . . 965 94 82 ALA CB C 18.679 . . 966 94 82 ALA N N 119.874 . . 967 95 83 LEU H H 7.582 . . 968 95 83 LEU HA H 3.966 . . 969 95 83 LEU HB2 H 1.160 . . 970 95 83 LEU HB3 H 0.984 . . 971 95 83 LEU HG H 1.227 . . 972 95 83 LEU HD1 H 0.638 . . 973 95 83 LEU HD2 H 0.525 . . 974 95 83 LEU C C 176.493 . . 975 95 83 LEU CA C 56.100 . . 976 95 83 LEU CB C 42.711 . . 977 95 83 LEU CG C 26.700 . . 978 95 83 LEU CD1 C 24.800 . . 979 95 83 LEU CD2 C 24.227 . . 980 95 83 LEU N N 116.492 . . 981 96 84 PHE H H 7.338 . . 982 96 84 PHE HA H 4.472 . . 983 96 84 PHE HB2 H 2.710 . . 984 96 84 PHE HB3 H 3.015 . . 985 96 84 PHE HD1 H 6.857 . . 986 96 84 PHE HD2 H 6.860 . . 987 96 84 PHE HE1 H 6.850 . . 988 96 84 PHE HE2 H 6.850 . . 989 96 84 PHE HZ H 6.814 . . 990 96 84 PHE C C 174.992 . . 991 96 84 PHE CA C 56.470 . . 992 96 84 PHE CB C 39.000 . . 993 96 84 PHE CD1 C 133.700 . . 994 96 84 PHE CD2 C 133.700 . . 995 96 84 PHE CE1 C 132.600 . . 996 96 84 PHE CE2 C 132.600 . . 997 96 84 PHE CZ C 130.200 . . 998 96 84 PHE N N 115.503 . . 999 97 85 ARG H H 7.638 . . 1000 97 85 ARG HA H 4.361 . . 1001 97 85 ARG HB2 H 1.789 . . 1002 97 85 ARG HB3 H 1.885 . . 1003 97 85 ARG HG2 H 1.645 . . 1004 97 85 ARG HG3 H 1.645 . . 1005 97 85 ARG HD2 H 3.183 . . 1006 97 85 ARG HD3 H 3.183 . . 1007 97 85 ARG C C 175.271 . . 1008 97 85 ARG CA C 56.262 . . 1009 97 85 ARG CB C 31.200 . . 1010 97 85 ARG CG C 27.073 . . 1011 97 85 ARG CD C 43.461 . . 1012 97 85 ARG N N 120.698 . . 1013 98 86 GLU H H 8.129 . . 1014 98 86 GLU HA H 4.145 . . 1015 98 86 GLU HB2 H 2.080 . . 1016 98 86 GLU HB3 H 2.080 . . 1017 98 86 GLU HG2 H 2.253 . . 1018 98 86 GLU HG3 H 2.254 . . 1019 98 86 GLU C C 181.199 . . 1020 98 86 GLU CA C 58.266 . . 1021 98 86 GLU CB C 31.195 . . 1022 98 86 GLU CG C 36.707 . . 1023 98 86 GLU N N 127.728 . . stop_ save_