data_18555 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of PA1075 from Pseudomonas Aeruginosa ; _BMRB_accession_number 18555 _BMRB_flat_file_name bmr18555.str _Entry_type original _Submission_date 2012-06-29 _Accession_date 2012-06-29 _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 Sunnerhagen Maria . . 2 Schnell Robert . . 3 Andresen Cecilia . . 4 Moshref Ahmad . . 5 Schneider Gunter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 538 "13C chemical shifts" 429 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-28 original BMRB . stop_ _Original_release_date 2012-07-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of PA1075, an essential protein in Pseudomonas Aeruginosa ; _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 Sunnerhagen Maria . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 PA1075 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PA1075 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11629.234 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GSHMTEQTSTLYAKLLGETA VISWAELQPFFARGALLQVD AALDLVEVAEALAGDDREKV AAWLSGGGLSKVGEDAAKDF LERDPTLWAVVVAPWVVIQE RAEKATLH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 GLU 7 GLN 8 THR 9 SER 10 THR 11 LEU 12 TYR 13 ALA 14 LYS 15 LEU 16 LEU 17 GLY 18 GLU 19 THR 20 ALA 21 VAL 22 ILE 23 SER 24 TRP 25 ALA 26 GLU 27 LEU 28 GLN 29 PRO 30 PHE 31 PHE 32 ALA 33 ARG 34 GLY 35 ALA 36 LEU 37 LEU 38 GLN 39 VAL 40 ASP 41 ALA 42 ALA 43 LEU 44 ASP 45 LEU 46 VAL 47 GLU 48 VAL 49 ALA 50 GLU 51 ALA 52 LEU 53 ALA 54 GLY 55 ASP 56 ASP 57 ARG 58 GLU 59 LYS 60 VAL 61 ALA 62 ALA 63 TRP 64 LEU 65 SER 66 GLY 67 GLY 68 GLY 69 LEU 70 SER 71 LYS 72 VAL 73 GLY 74 GLU 75 ASP 76 ALA 77 ALA 78 LYS 79 ASP 80 PHE 81 LEU 82 GLU 83 ARG 84 ASP 85 PRO 86 THR 87 LEU 88 TRP 89 ALA 90 VAL 91 VAL 92 VAL 93 ALA 94 PRO 95 TRP 96 VAL 97 VAL 98 ILE 99 GLN 100 GLU 101 ARG 102 ALA 103 GLU 104 LYS 105 ALA 106 THR 107 LEU 108 HIS 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 $entity 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5-0.7 mM '[U-100% 13C; U-100% 15N]' TRIS 12.5 mM 'natural abundance' 'sodium chloride' 75 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ABACUS _Saveframe_category software _Name ABACUS _Version . loop_ _Vendor _Address _Electronic_address 'Lemak and Arrowsmith' . alemak@uhnres.utoronto.ca,carrow@uhnres.utoronto.ca stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'structure solution' stop_ _Details 'J Biomol NMR. 2011 Jan;49(1):27-38' save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MDD _Saveframe_category software _Name MDD _Version . loop_ _Vendor _Address _Electronic_address Orekhov . vladislav.orekhov@nmr.gu.se stop_ loop_ _Task collection processing stop_ _Details 'Nat Methods. 2006 Aug;3(8):605-7.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _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' 165 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PA1075 _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 3 HIS HA H 4.429 . 1 2 3 3 HIS HB2 H 3.204 . 2 3 3 3 HIS HB3 H 3.034 . 2 4 3 3 HIS CA C 56.878 . 1 5 3 3 HIS CB C 30.473 . 1 6 4 4 MET H H 8.462 . 1 7 4 4 MET HA H 4.460 . 1 8 4 4 MET HB2 H 2.052 . 2 9 4 4 MET HB3 H 1.944 . 2 10 4 4 MET HG2 H 2.503 . 2 11 4 4 MET HG3 H 2.430 . 2 12 4 4 MET HE H 2.040 . 1 13 4 4 MET C C 176.280 . 1 14 4 4 MET CA C 55.787 . 1 15 4 4 MET CB C 32.882 . 1 16 4 4 MET CG C 31.940 . 1 17 4 4 MET CE C 16.980 . 1 18 4 4 MET N N 121.674 . 1 19 5 5 THR H H 8.170 . 1 20 5 5 THR HA H 4.312 . 1 21 5 5 THR HB H 4.247 . 1 22 5 5 THR HG2 H 1.194 . 1 23 5 5 THR C C 174.640 . 1 24 5 5 THR CA C 61.951 . 1 25 5 5 THR CB C 69.900 . 1 26 5 5 THR CG2 C 21.628 . 1 27 5 5 THR N N 114.853 . 1 28 6 6 GLU H H 8.468 . 1 29 6 6 GLU HA H 4.247 . 1 30 6 6 GLU HB2 H 2.048 . 2 31 6 6 GLU HB3 H 1.932 . 2 32 6 6 GLU HG2 H 2.250 . 2 33 6 6 GLU HG3 H 2.250 . 2 34 6 6 GLU C C 176.434 . 1 35 6 6 GLU CA C 56.915 . 1 36 6 6 GLU CB C 30.019 . 1 37 6 6 GLU CG C 36.284 . 1 38 6 6 GLU N N 122.664 . 1 39 7 7 GLN H H 8.333 . 1 40 7 7 GLN HA H 4.320 . 1 41 7 7 GLN HB2 H 2.070 . 2 42 7 7 GLN HB3 H 1.930 . 2 43 7 7 GLN HG2 H 2.300 . 2 44 7 7 GLN HG3 H 2.300 . 2 45 7 7 GLN C C 176.100 . 1 46 7 7 GLN CA C 55.950 . 1 47 7 7 GLN CB C 29.160 . 1 48 7 7 GLN CG C 33.760 . 1 49 7 7 GLN N N 120.438 . 1 50 8 8 THR H H 8.015 . 1 51 8 8 THR HA H 4.350 . 1 52 8 8 THR HB H 4.280 . 1 53 8 8 THR HG2 H 1.155 . 1 54 8 8 THR CA C 61.790 . 1 55 8 8 THR CB C 69.120 . 1 56 8 8 THR CG2 C 22.020 . 1 57 8 8 THR N N 114.850 . 1 58 10 10 THR H H 8.535 . 1 59 10 10 THR HA H 4.220 . 1 60 10 10 THR HB H 4.086 . 1 61 10 10 THR HG2 H 1.004 . 1 62 10 10 THR C C 176.400 . 1 63 10 10 THR CA C 61.650 . 1 64 10 10 THR CB C 70.190 . 1 65 10 10 THR CG2 C 22.010 . 1 66 10 10 THR N N 116.414 . 1 67 11 11 LEU H H 8.190 . 1 68 11 11 LEU HA H 4.207 . 1 69 11 11 LEU HB2 H 1.741 . 2 70 11 11 LEU HB3 H 1.627 . 2 71 11 11 LEU HG H 1.519 . 1 72 11 11 LEU HD1 H 0.915 . 1 73 11 11 LEU HD2 H 0.929 . 1 74 11 11 LEU C C 177.600 . 1 75 11 11 LEU CA C 57.630 . 1 76 11 11 LEU CB C 41.890 . 1 77 11 11 LEU CG C 26.950 . 1 78 11 11 LEU CD1 C 25.290 . 1 79 11 11 LEU CD2 C 23.150 . 1 80 11 11 LEU N N 114.850 . 1 81 12 12 TYR H H 8.196 . 1 82 12 12 TYR HA H 4.363 . 1 83 12 12 TYR HB2 H 3.050 . 2 84 12 12 TYR HB3 H 3.050 . 2 85 12 12 TYR HD1 H 6.910 . 1 86 12 12 TYR HD2 H 6.910 . 2 87 12 12 TYR HE1 H 6.576 . 1 88 12 12 TYR HE2 H 6.576 . 2 89 12 12 TYR C C 176.713 . 1 90 12 12 TYR CA C 61.749 . 1 91 12 12 TYR CB C 42.021 . 1 92 12 12 TYR CD1 C 133.597 . 1 93 12 12 TYR CD2 C 133.597 . 1 94 12 12 TYR CE1 C 117.715 . 1 95 12 12 TYR CE2 C 117.715 . 1 96 12 12 TYR N N 120.500 . 1 97 13 13 ALA H H 7.823 . 1 98 13 13 ALA HA H 4.019 . 1 99 13 13 ALA HB H 1.493 . 1 100 13 13 ALA C C 180.309 . 1 101 13 13 ALA CA C 54.952 . 1 102 13 13 ALA CB C 18.381 . 1 103 13 13 ALA N N 118.634 . 1 104 14 14 LYS H H 7.947 . 1 105 14 14 LYS HA H 4.002 . 1 106 14 14 LYS C C 178.986 . 1 107 14 14 LYS CA C 58.951 . 1 108 14 14 LYS N N 119.934 . 1 109 15 15 LEU H H 8.215 . 1 110 15 15 LEU HA H 3.959 . 1 111 15 15 LEU HB2 H 1.621 . 2 112 15 15 LEU HB3 H 1.730 . 2 113 15 15 LEU HG H 1.493 . 1 114 15 15 LEU HD1 H 0.610 . 1 115 15 15 LEU HD2 H 0.693 . 1 116 15 15 LEU CA C 57.100 . 1 117 15 15 LEU CB C 42.050 . 1 118 15 15 LEU CG C 26.760 . 1 119 15 15 LEU CD1 C 25.530 . 1 120 15 15 LEU CD2 C 22.210 . 1 121 15 15 LEU N N 119.922 . 1 122 16 16 LEU H H 8.574 . 1 123 16 16 LEU N N 121.710 . 1 124 17 17 GLY H H 7.652 . 1 125 17 17 GLY HA2 H 4.041 . 2 126 17 17 GLY HA3 H 3.935 . 2 127 17 17 GLY C C 174.419 . 1 128 17 17 GLY CA C 46.017 . 1 129 17 17 GLY N N 105.0 . 1 130 18 18 GLU H H 7.577 . 1 131 18 18 GLU HA H 4.438 . 1 132 18 18 GLU CA C 55.780 . 1 133 18 18 GLU N N 118.795 . 1 134 19 19 THR H H 7.440 . 1 135 19 19 THR HA H 4.533 . 1 136 19 19 THR HB H 4.020 . 1 137 19 19 THR HG2 H 0.996 . 1 138 19 19 THR C C 174.180 . 1 139 19 19 THR CA C 63.616 . 1 140 19 19 THR CB C 69.278 . 1 141 19 19 THR CG2 C 21.642 . 1 142 19 19 THR N N 118.023 . 1 143 20 20 ALA H H 8.764 . 1 144 20 20 ALA HA H 4.708 . 1 145 20 20 ALA HB H 1.338 . 1 146 20 20 ALA C C 175.502 . 1 147 20 20 ALA CA C 51.233 . 1 148 20 20 ALA CB C 22.731 . 1 149 20 20 ALA N N 128.543 . 1 150 21 21 VAL H H 7.888 . 1 151 21 21 VAL HA H 4.421 . 1 152 21 21 VAL HB H 1.554 . 1 153 21 21 VAL HG1 H 0.631 . 1 154 21 21 VAL HG2 H 0.154 . 1 155 21 21 VAL C C 176.172 . 1 156 21 21 VAL CA C 62.011 . 1 157 21 21 VAL CB C 31.655 . 1 158 21 21 VAL CG1 C 21.416 . 1 159 21 21 VAL CG2 C 20.711 . 1 160 21 21 VAL N N 120.704 . 1 161 22 22 ILE H H 8.594 . 1 162 22 22 ILE HA H 4.439 . 1 163 22 22 ILE HB H 1.390 . 1 164 22 22 ILE HG12 H 1.475 . 2 165 22 22 ILE HG13 H 1.180 . 2 166 22 22 ILE HG2 H 0.729 . 1 167 22 22 ILE HD1 H 0.648 . 1 168 22 22 ILE C C 173.757 . 1 169 22 22 ILE CA C 60.218 . 1 170 22 22 ILE CB C 42.134 . 1 171 22 22 ILE CG1 C 28.362 . 1 172 22 22 ILE CG2 C 17.436 . 1 173 22 22 ILE CD1 C 13.271 . 1 174 22 22 ILE N N 128.343 . 1 175 23 23 SER H H 8.086 . 1 176 23 23 SER HA H 4.730 . 1 177 23 23 SER HB2 H 3.994 . 2 178 23 23 SER HB3 H 4.283 . 2 179 23 23 SER C C 175.191 . 1 180 23 23 SER CA C 57.380 . 1 181 23 23 SER CB C 66.040 . 1 182 23 23 SER N N 120.746 . 1 183 24 24 TRP H H 9.945 . 1 184 24 24 TRP HA H 4.252 . 1 185 24 24 TRP HB2 H 3.196 . 2 186 24 24 TRP HB3 H 3.141 . 2 187 24 24 TRP HD1 H 7.028 . 1 188 24 24 TRP HE1 H 9.856 . 1 189 24 24 TRP HE3 H 6.941 . 2 190 24 24 TRP HZ2 H 6.925 . 2 191 24 24 TRP HZ3 H 6.553 . 2 192 24 24 TRP HH2 H 6.481 . 2 193 24 24 TRP C C 177.732 . 1 194 24 24 TRP CA C 59.944 . 1 195 24 24 TRP CB C 29.317 . 1 196 24 24 TRP CD1 C 126.367 . 1 197 24 24 TRP CE3 C 121.404 . 1 198 24 24 TRP CZ2 C 113.582 . 1 199 24 24 TRP CZ3 C 120.935 . 1 200 24 24 TRP CH2 C 122.483 . 1 201 24 24 TRP N N 123.051 . 1 202 24 24 TRP NE1 N 127.500 . 1 203 25 25 ALA H H 8.571 . 1 204 25 25 ALA HA H 3.805 . 1 205 25 25 ALA HB H 1.364 . 1 206 25 25 ALA C C 180.738 . 1 207 25 25 ALA CA C 55.321 . 1 208 25 25 ALA CB C 18.125 . 1 209 25 25 ALA N N 118.496 . 1 210 26 26 GLU H H 7.367 . 1 211 26 26 GLU HA H 4.009 . 1 212 26 26 GLU HB2 H 2.120 . 2 213 26 26 GLU HB3 H 2.055 . 2 214 26 26 GLU HG2 H 2.209 . 2 215 26 26 GLU HG3 H 2.209 . 2 216 26 26 GLU C C 177.191 . 1 217 26 26 GLU CA C 57.747 . 1 218 26 26 GLU CB C 30.419 . 1 219 26 26 GLU CG C 37.684 . 1 220 26 26 GLU N N 115.012 . 1 221 27 27 LEU H H 7.484 . 1 222 27 27 LEU HA H 4.385 . 1 223 27 27 LEU HB2 H 1.480 . 2 224 27 27 LEU HB3 H 1.170 . 2 225 27 27 LEU HG H 1.610 . 1 226 27 27 LEU HD1 H 0.751 . 1 227 27 27 LEU HD2 H 0.635 . 1 228 27 27 LEU C C 178.269 . 1 229 27 27 LEU CA C 54.926 . 1 230 27 27 LEU CB C 42.761 . 1 231 27 27 LEU CG C 25.870 . 1 232 27 27 LEU CD1 C 27.636 . 1 233 27 27 LEU CD2 C 23.301 . 1 234 27 27 LEU N N 118.402 . 1 235 28 28 GLN H H 7.369 . 1 236 28 28 GLN HA H 3.541 . 1 237 28 28 GLN HB2 H 1.962 . 2 238 28 28 GLN HB3 H 1.688 . 2 239 28 28 GLN HG2 H 2.337 . 2 240 28 28 GLN HG3 H 2.337 . 2 241 28 28 GLN CA C 61.075 . 1 242 28 28 GLN CB C 25.821 . 1 243 28 28 GLN CG C 34.029 . 1 244 28 28 GLN N N 121.053 . 1 245 29 29 PRO HA H 4.162 . 1 246 29 29 PRO HB2 H 2.085 . 2 247 29 29 PRO HB3 H 1.115 . 2 248 29 29 PRO HG2 H 1.753 . 2 249 29 29 PRO HG3 H 1.753 . 2 250 29 29 PRO HD2 H 3.467 . 2 251 29 29 PRO HD3 H 3.318 . 2 252 29 29 PRO C C 178.988 . 1 253 29 29 PRO CA C 65.882 . 1 254 29 29 PRO CB C 31.027 . 1 255 29 29 PRO CG C 28.247 . 1 256 29 29 PRO CD C 50.279 . 1 257 30 30 PHE H H 7.193 . 1 258 30 30 PHE HA H 4.154 . 1 259 30 30 PHE HB2 H 3.096 . 2 260 30 30 PHE HB3 H 2.910 . 2 261 30 30 PHE HD1 H 7.137 . 1 262 30 30 PHE HD2 H 7.137 . 2 263 30 30 PHE C C 178.471 . 1 264 30 30 PHE CA C 60.460 . 1 265 30 30 PHE CB C 39.023 . 1 266 30 30 PHE CD1 C 131.270 . 1 267 30 30 PHE CD2 C 131.270 . 1 268 30 30 PHE N N 113.813 . 1 269 31 31 PHE H H 8.138 . 1 270 31 31 PHE HA H 4.568 . 1 271 31 31 PHE HB2 H 3.281 . 2 272 31 31 PHE HB3 H 3.281 . 2 273 31 31 PHE HD1 H 7.354 . 1 274 31 31 PHE HD2 H 7.354 . 2 275 31 31 PHE C C 179.150 . 1 276 31 31 PHE CA C 60.383 . 1 277 31 31 PHE CB C 38.881 . 1 278 31 31 PHE CD1 C 131.604 . 1 279 31 31 PHE CD2 C 131.604 . 1 280 31 31 PHE N N 121.897 . 1 281 32 32 ALA H H 8.478 . 1 282 32 32 ALA HA H 3.757 . 1 283 32 32 ALA HB H 1.447 . 1 284 32 32 ALA C C 178.376 . 1 285 32 32 ALA CA C 54.541 . 1 286 32 32 ALA CB C 18.087 . 1 287 32 32 ALA N N 122.673 . 1 288 33 33 ARG H H 6.947 . 1 289 33 33 ARG HA H 4.454 . 1 290 33 33 ARG HB2 H 1.950 . 2 291 33 33 ARG HB3 H 1.824 . 2 292 33 33 ARG HG2 H 1.710 . 2 293 33 33 ARG HG3 H 1.710 . 2 294 33 33 ARG HD2 H 3.097 . 2 295 33 33 ARG HD3 H 3.064 . 2 296 33 33 ARG C C 176.577 . 1 297 33 33 ARG CA C 55.325 . 1 298 33 33 ARG CB C 30.921 . 1 299 33 33 ARG CG C 27.346 . 1 300 33 33 ARG CD C 43.668 . 1 301 33 33 ARG N N 112.900 . 1 302 34 34 GLY H H 7.972 . 1 303 34 34 GLY HA2 H 4.045 . 2 304 34 34 GLY HA3 H 4.045 . 2 305 34 34 GLY C C 175.040 . 1 306 34 34 GLY CA C 46.818 . 1 307 34 34 GLY N N 109.967 . 1 308 35 35 ALA H H 7.876 . 1 309 35 35 ALA HA H 4.838 . 1 310 35 35 ALA HB H 1.615 . 1 311 35 35 ALA C C 175.582 . 1 312 35 35 ALA CA C 52.059 . 1 313 35 35 ALA CB C 20.843 . 1 314 35 35 ALA N N 119.636 . 1 315 36 36 LEU H H 7.904 . 1 316 36 36 LEU HA H 5.386 . 1 317 36 36 LEU HB2 H 1.716 . 2 318 36 36 LEU HB3 H 1.919 . 2 319 36 36 LEU HG H 1.660 . 1 320 36 36 LEU HD1 H 1.161 . 1 321 36 36 LEU HD2 H 1.110 . 1 322 36 36 LEU C C 176.410 . 1 323 36 36 LEU CA C 54.408 . 1 324 36 36 LEU CB C 44.861 . 1 325 36 36 LEU CG C 27.360 . 1 326 36 36 LEU CD1 C 27.476 . 1 327 36 36 LEU CD2 C 27.404 . 1 328 36 36 LEU N N 117.667 . 1 329 37 37 LEU H H 9.066 . 1 330 37 37 LEU HA H 5.124 . 1 331 37 37 LEU HB2 H 1.555 . 2 332 37 37 LEU HB3 H 1.188 . 2 333 37 37 LEU HG H 1.457 . 1 334 37 37 LEU HD1 H -0.064 . 1 335 37 37 LEU HD2 H 0.407 . 1 336 37 37 LEU C C 174.446 . 1 337 37 37 LEU CA C 53.233 . 1 338 37 37 LEU CB C 45.756 . 1 339 37 37 LEU CG C 26.750 . 1 340 37 37 LEU CD1 C 25.409 . 1 341 37 37 LEU CD2 C 22.757 . 1 342 37 37 LEU N N 126.604 . 1 343 38 38 GLN H H 9.533 . 1 344 38 38 GLN HA H 5.274 . 1 345 38 38 GLN HB2 H 1.834 . 2 346 38 38 GLN HB3 H 1.788 . 2 347 38 38 GLN HG2 H 2.250 . 2 348 38 38 GLN HG3 H 2.250 . 2 349 38 38 GLN C C 174.716 . 1 350 38 38 GLN CA C 53.597 . 1 351 38 38 GLN CB C 31.073 . 1 352 38 38 GLN CG C 33.261 . 1 353 38 38 GLN N N 120.179 . 1 354 39 39 VAL H H 8.954 . 1 355 39 39 VAL HA H 4.744 . 1 356 39 39 VAL HB H 1.727 . 1 357 39 39 VAL HG1 H 0.770 . 1 358 39 39 VAL HG2 H 0.726 . 1 359 39 39 VAL C C 175.554 . 1 360 39 39 VAL CA C 59.934 . 1 361 39 39 VAL CB C 33.949 . 1 362 39 39 VAL CG1 C 23.345 . 1 363 39 39 VAL CG2 C 23.319 . 1 364 39 39 VAL N N 125.330 . 1 365 40 40 ASP H H 8.532 . 1 366 40 40 ASP HA H 4.399 . 1 367 40 40 ASP HB2 H 2.828 . 2 368 40 40 ASP HB3 H 2.489 . 2 369 40 40 ASP C C 176.931 . 1 370 40 40 ASP CA C 55.507 . 1 371 40 40 ASP CB C 44.275 . 1 372 40 40 ASP N N 127.582 . 1 373 41 41 ALA H H 8.555 . 1 374 41 41 ALA HA H 4.016 . 1 375 41 41 ALA HB H 1.520 . 1 376 41 41 ALA C C 177.239 . 1 377 41 41 ALA CA C 55.237 . 1 378 41 41 ALA CB C 19.047 . 1 379 41 41 ALA N N 126.954 . 1 380 42 42 ALA H H 8.634 . 1 381 42 42 ALA HA H 4.224 . 1 382 42 42 ALA HB H 1.347 . 1 383 42 42 ALA C C 178.115 . 1 384 42 42 ALA CA C 52.992 . 1 385 42 42 ALA CB C 19.127 . 1 386 42 42 ALA N N 117.951 . 1 387 43 43 LEU H H 7.451 . 1 388 43 43 LEU HA H 4.325 . 1 389 43 43 LEU HB2 H 0.885 . 2 390 43 43 LEU HB3 H 1.393 . 2 391 43 43 LEU HG H 1.398 . 1 392 43 43 LEU HD1 H 0.377 . 1 393 43 43 LEU HD2 H 0.587 . 1 394 43 43 LEU C C 175.056 . 1 395 43 43 LEU CA C 53.521 . 1 396 43 43 LEU CB C 43.184 . 1 397 43 43 LEU CG C 27.591 . 1 398 43 43 LEU CD1 C 24.535 . 1 399 43 43 LEU CD2 C 22.619 . 1 400 43 43 LEU N N 118.936 . 1 401 44 44 ASP H H 8.306 . 1 402 44 44 ASP HA H 4.711 . 1 403 44 44 ASP HB2 H 2.980 . 2 404 44 44 ASP HB3 H 2.560 . 2 405 44 44 ASP C C 176.123 . 1 406 44 44 ASP CA C 52.723 . 1 407 44 44 ASP CB C 41.229 . 1 408 44 44 ASP N N 120.120 . 1 409 45 45 LEU H H 8.733 . 1 410 45 45 LEU HA H 3.549 . 1 411 45 45 LEU HB2 H 1.480 . 2 412 45 45 LEU HB3 H 1.257 . 2 413 45 45 LEU HG H 1.211 . 1 414 45 45 LEU HD1 H 0.659 . 1 415 45 45 LEU HD2 H 0.634 . 1 416 45 45 LEU C C 176.697 . 1 417 45 45 LEU CA C 58.606 . 1 418 45 45 LEU CB C 43.166 . 1 419 45 45 LEU CG C 26.498 . 1 420 45 45 LEU CD1 C 26.452 . 1 421 45 45 LEU CD2 C 24.018 . 1 422 45 45 LEU N N 127.833 . 1 423 46 46 VAL H H 7.733 . 1 424 46 46 VAL HA H 3.120 . 1 425 46 46 VAL HB H 1.740 . 1 426 46 46 VAL HG1 H 0.140 . 1 427 46 46 VAL HG2 H 0.678 . 1 428 46 46 VAL C C 177.100 . 1 429 46 46 VAL CA C 66.010 . 1 430 46 46 VAL CB C 30.410 . 1 431 46 46 VAL CG1 C 22.100 . 1 432 46 46 VAL CG2 C 23.410 . 1 433 46 46 VAL N N 116.446 . 1 434 47 47 GLU H H 7.278 . 1 435 47 47 GLU HA H 4.175 . 1 436 47 47 GLU HB2 H 2.035 . 2 437 47 47 GLU HB3 H 1.929 . 2 438 47 47 GLU HG2 H 2.672 . 2 439 47 47 GLU HG3 H 2.406 . 2 440 47 47 GLU C C 179.886 . 1 441 47 47 GLU CA C 59.119 . 1 442 47 47 GLU CB C 30.131 . 1 443 47 47 GLU CG C 36.020 . 1 444 47 47 GLU N N 122.500 . 1 445 48 48 VAL H H 7.665 . 1 446 48 48 VAL HA H 3.752 . 1 447 48 48 VAL HB H 1.745 . 1 448 48 48 VAL HG1 H 0.556 . 1 449 48 48 VAL HG2 H -0.290 . 1 450 48 48 VAL C C 177.786 . 1 451 48 48 VAL CA C 65.118 . 1 452 48 48 VAL CB C 30.679 . 1 453 48 48 VAL CG1 C 21.465 . 1 454 48 48 VAL CG2 C 19.991 . 1 455 48 48 VAL N N 120.348 . 1 456 49 49 ALA H H 8.291 . 1 457 49 49 ALA HA H 3.860 . 1 458 49 49 ALA HB H 1.313 . 1 459 49 49 ALA C C 178.405 . 1 460 49 49 ALA CA C 55.614 . 1 461 49 49 ALA CB C 18.521 . 1 462 49 49 ALA N N 121.665 . 1 463 50 50 GLU H H 8.873 . 1 464 50 50 GLU HA H 3.647 . 1 465 50 50 GLU HB2 H 2.003 . 2 466 50 50 GLU HB3 H 1.928 . 2 467 50 50 GLU HG2 H 2.266 . 2 468 50 50 GLU HG3 H 2.193 . 2 469 50 50 GLU C C 176.394 . 1 470 50 50 GLU CA C 59.733 . 1 471 50 50 GLU CB C 29.340 . 1 472 50 50 GLU CG C 36.635 . 1 473 50 50 GLU N N 118.956 . 1 474 51 51 ALA H H 7.886 . 1 475 51 51 ALA HA H 4.382 . 1 476 51 51 ALA HB H 1.916 . 1 477 51 51 ALA C C 179.952 . 1 478 51 51 ALA CA C 54.898 . 1 479 51 51 ALA CB C 19.532 . 1 480 51 51 ALA N N 123.190 . 1 481 52 52 LEU H H 8.205 . 1 482 52 52 LEU HA H 4.068 . 1 483 52 52 LEU HB2 H 1.910 . 2 484 52 52 LEU HB3 H 1.910 . 2 485 52 52 LEU HG H 1.616 . 1 486 52 52 LEU HD1 H 0.551 . 1 487 52 52 LEU HD2 H 0.513 . 1 488 52 52 LEU C C 180.430 . 1 489 52 52 LEU CA C 57.727 . 1 490 52 52 LEU CB C 42.570 . 1 491 52 52 LEU CG C 26.950 . 1 492 52 52 LEU CD1 C 26.843 . 1 493 52 52 LEU CD2 C 23.590 . 1 494 52 52 LEU N N 118.680 . 1 495 53 53 ALA H H 8.953 . 1 496 53 53 ALA HA H 4.081 . 1 497 53 53 ALA HB H 1.520 . 1 498 53 53 ALA C C 179.294 . 1 499 53 53 ALA CA C 54.590 . 1 500 53 53 ALA CB C 18.905 . 1 501 53 53 ALA N N 123.133 . 1 502 54 54 GLY H H 8.087 . 1 503 54 54 GLY HA2 H 4.245 . 2 504 54 54 GLY HA3 H 3.724 . 2 505 54 54 GLY C C 173.638 . 1 506 54 54 GLY CA C 44.566 . 1 507 54 54 GLY N N 104.381 . 1 508 55 55 ASP H H 7.760 . 1 509 55 55 ASP HA H 4.365 . 1 510 55 55 ASP HB2 H 3.163 . 2 511 55 55 ASP HB3 H 2.453 . 2 512 55 55 ASP C C 178.975 . 1 513 55 55 ASP CA C 55.065 . 1 514 55 55 ASP CB C 40.080 . 1 515 55 55 ASP N N 119.744 . 1 516 56 56 ASP H H 8.684 . 1 517 56 56 ASP HA H 4.746 . 1 518 56 56 ASP HB2 H 2.476 . 2 519 56 56 ASP HB3 H 2.986 . 2 520 56 56 ASP C C 179.003 . 1 521 56 56 ASP CA C 52.563 . 1 522 56 56 ASP CB C 38.909 . 1 523 56 56 ASP N N 119.260 . 1 524 57 57 ARG H H 7.869 . 1 525 57 57 ARG HA H 3.809 . 1 526 57 57 ARG HB2 H 1.845 . 2 527 57 57 ARG HB3 H 1.809 . 2 528 57 57 ARG C C 175.104 . 1 529 57 57 ARG CA C 59.174 . 1 530 57 57 ARG CB C 30.159 . 1 531 57 57 ARG N N 123.215 . 1 532 58 58 GLU H H 8.661 . 1 533 58 58 GLU HA H 3.974 . 1 534 58 58 GLU HB2 H 1.968 . 2 535 58 58 GLU HB3 H 1.968 . 2 536 58 58 GLU HG2 H 2.275 . 2 537 58 58 GLU HG3 H 2.208 . 2 538 58 58 GLU C C 179.310 . 1 539 58 58 GLU CA C 59.427 . 1 540 58 58 GLU CB C 29.138 . 1 541 58 58 GLU CG C 36.510 . 1 542 58 58 GLU N N 118.991 . 1 543 59 59 LYS H H 7.245 . 1 544 59 59 LYS HA H 3.484 . 1 545 59 59 LYS HB2 H 1.301 . 2 546 59 59 LYS HB3 H 0.804 . 2 547 59 59 LYS HG2 H 1.130 . 2 548 59 59 LYS HG3 H 1.100 . 2 549 59 59 LYS HD2 H 1.480 . 2 550 59 59 LYS HD3 H 1.480 . 2 551 59 59 LYS HE2 H 2.890 . 2 552 59 59 LYS HE3 H 2.830 . 2 553 59 59 LYS C C 178.147 . 1 554 59 59 LYS CA C 59.430 . 1 555 59 59 LYS CB C 32.788 . 1 556 59 59 LYS CG C 25.230 . 1 557 59 59 LYS CD C 29.640 . 1 558 59 59 LYS CE C 41.740 . 1 559 59 59 LYS N N 120.234 . 1 560 60 60 VAL H H 7.445 . 1 561 60 60 VAL HA H 3.665 . 1 562 60 60 VAL HB H 1.908 . 1 563 60 60 VAL HG1 H 0.836 . 1 564 60 60 VAL HG2 H 0.970 . 1 565 60 60 VAL C C 177.446 . 1 566 60 60 VAL CA C 67.128 . 1 567 60 60 VAL CB C 32.117 . 1 568 60 60 VAL CG1 C 21.058 . 1 569 60 60 VAL CG2 C 23.460 . 1 570 60 60 VAL N N 117.107 . 1 571 61 61 ALA H H 8.182 . 1 572 61 61 ALA HA H 4.027 . 1 573 61 61 ALA HB H 1.434 . 1 574 61 61 ALA C C 180.561 . 1 575 61 61 ALA CA C 55.190 . 1 576 61 61 ALA CB C 18.070 . 1 577 61 61 ALA N N 119.637 . 1 578 62 62 ALA H H 7.281 . 1 579 62 62 ALA HA H 4.145 . 1 580 62 62 ALA HB H 1.269 . 1 581 62 62 ALA C C 181.700 . 1 582 62 62 ALA CA C 54.911 . 1 583 62 62 ALA CB C 17.703 . 1 584 62 62 ALA N N 120.437 . 1 585 63 63 TRP H H 7.839 . 1 586 63 63 TRP HA H 4.838 . 1 587 63 63 TRP HB2 H 3.326 . 2 588 63 63 TRP HB3 H 2.993 . 2 589 63 63 TRP HD1 H 7.294 . 1 590 63 63 TRP HE1 H 10.280 . 1 591 63 63 TRP HE3 H 7.236 . 2 592 63 63 TRP HZ2 H 7.428 . 2 593 63 63 TRP HZ3 H 7.069 . 2 594 63 63 TRP HH2 H 7.180 . 2 595 63 63 TRP C C 179.779 . 1 596 63 63 TRP CA C 59.810 . 1 597 63 63 TRP CB C 28.600 . 1 598 63 63 TRP CD1 C 125.076 . 1 599 63 63 TRP CE3 C 120.200 . 1 600 63 63 TRP CZ2 C 114.213 . 1 601 63 63 TRP CZ3 C 124.467 . 1 602 63 63 TRP CH2 C 124.135 . 1 603 63 63 TRP N N 120.448 . 1 604 63 63 TRP NE1 N 130.450 . 1 605 64 64 LEU H H 8.713 . 1 606 64 64 LEU HA H 4.612 . 1 607 64 64 LEU HB2 H 1.932 . 2 608 64 64 LEU HB3 H 1.528 . 2 609 64 64 LEU HG H 1.540 . 1 610 64 64 LEU HD1 H 0.790 . 1 611 64 64 LEU HD2 H 0.730 . 1 612 64 64 LEU C C 180.767 . 1 613 64 64 LEU CA C 57.566 . 1 614 64 64 LEU CB C 42.429 . 1 615 64 64 LEU CG C 27.050 . 1 616 64 64 LEU CD1 C 26.090 . 1 617 64 64 LEU CD2 C 22.540 . 1 618 64 64 LEU N N 120.733 . 1 619 65 65 SER H H 8.258 . 1 620 65 65 SER HA H 4.335 . 1 621 65 65 SER HB2 H 3.983 . 2 622 65 65 SER HB3 H 3.983 . 2 623 65 65 SER C C 176.521 . 1 624 65 65 SER CA C 60.559 . 1 625 65 65 SER CB C 63.010 . 1 626 65 65 SER N N 114.304 . 1 627 66 66 GLY H H 8.019 . 1 628 66 66 GLY HA2 H 4.284 . 2 629 66 66 GLY HA3 H 3.988 . 2 630 66 66 GLY C C 174.999 . 1 631 66 66 GLY CA C 45.569 . 1 632 66 66 GLY N N 106.888 . 1 633 67 67 GLY H H 7.645 . 1 634 67 67 GLY HA2 H 4.355 . 2 635 67 67 GLY HA3 H 3.881 . 2 636 67 67 GLY C C 174.459 . 1 637 67 67 GLY CA C 45.328 . 1 638 67 67 GLY N N 107.573 . 1 639 68 68 GLY H H 8.681 . 1 640 68 68 GLY HA2 H 3.873 . 2 641 68 68 GLY HA3 H 3.804 . 2 642 68 68 GLY C C 171.774 . 1 643 68 68 GLY CA C 46.596 . 1 644 68 68 GLY N N 110.780 . 1 645 69 69 LEU H H 7.146 . 1 646 69 69 LEU HA H 5.170 . 1 647 69 69 LEU HB2 H 1.484 . 2 648 69 69 LEU HB3 H 0.983 . 2 649 69 69 LEU HG H 1.280 . 1 650 69 69 LEU HD1 H 0.779 . 1 651 69 69 LEU HD2 H 0.742 . 1 652 69 69 LEU C C 174.514 . 1 653 69 69 LEU CA C 52.663 . 1 654 69 69 LEU CB C 47.652 . 1 655 69 69 LEU CG C 27.180 . 1 656 69 69 LEU CD1 C 26.340 . 1 657 69 69 LEU CD2 C 24.863 . 1 658 69 69 LEU N N 120.046 . 1 659 70 70 SER H H 8.727 . 1 660 70 70 SER HA H 4.669 . 1 661 70 70 SER HB2 H 3.824 . 2 662 70 70 SER HB3 H 3.824 . 2 663 70 70 SER C C 173.062 . 1 664 70 70 SER CA C 56.975 . 1 665 70 70 SER CB C 65.993 . 1 666 70 70 SER N N 116.415 . 1 667 71 71 LYS H H 8.814 . 1 668 71 71 LYS HA H 4.574 . 1 669 71 71 LYS HB2 H 1.872 . 2 670 71 71 LYS HB3 H 1.714 . 2 671 71 71 LYS HG2 H 1.520 . 2 672 71 71 LYS HG3 H 1.413 . 2 673 71 71 LYS HD2 H 1.790 . 2 674 71 71 LYS HD3 H 1.790 . 2 675 71 71 LYS HE2 H 3.091 . 2 676 71 71 LYS HE3 H 3.091 . 2 677 71 71 LYS C C 177.000 . 1 678 71 71 LYS CA C 56.892 . 1 679 71 71 LYS CB C 32.756 . 1 680 71 71 LYS CG C 25.355 . 1 681 71 71 LYS CD C 29.477 . 1 682 71 71 LYS CE C 42.053 . 1 683 71 71 LYS N N 122.681 . 1 684 72 72 VAL H H 8.071 . 1 685 72 72 VAL HA H 4.007 . 1 686 72 72 VAL HB H 2.294 . 1 687 72 72 VAL HG1 H 1.241 . 1 688 72 72 VAL HG2 H 1.099 . 1 689 72 72 VAL C C 175.465 . 1 690 72 72 VAL CA C 64.362 . 1 691 72 72 VAL CB C 32.152 . 1 692 72 72 VAL CG1 C 21.982 . 1 693 72 72 VAL CG2 C 23.506 . 1 694 72 72 VAL N N 126.132 . 1 695 73 73 GLY H H 8.318 . 1 696 73 73 GLY HA2 H 4.869 . 2 697 73 73 GLY HA3 H 4.003 . 2 698 73 73 GLY C C 174.036 . 1 699 73 73 GLY CA C 43.828 . 1 700 73 73 GLY N N 116.969 . 1 701 74 74 GLU H H 8.860 . 1 702 74 74 GLU HA H 4.088 . 1 703 74 74 GLU HB2 H 2.142 . 2 704 74 74 GLU HB3 H 2.142 . 2 705 74 74 GLU HG2 H 2.463 . 2 706 74 74 GLU HG3 H 2.463 . 2 707 74 74 GLU C C 178.768 . 1 708 74 74 GLU CA C 60.127 . 1 709 74 74 GLU CB C 29.939 . 1 710 74 74 GLU CG C 36.406 . 1 711 74 74 GLU N N 118.475 . 1 712 75 75 ASP H H 8.594 . 1 713 75 75 ASP HA H 4.291 . 1 714 75 75 ASP HB2 H 2.607 . 2 715 75 75 ASP HB3 H 2.553 . 2 716 75 75 ASP C C 178.497 . 1 717 75 75 ASP CA C 57.233 . 1 718 75 75 ASP CB C 39.563 . 1 719 75 75 ASP N N 118.388 . 1 720 76 76 ALA H H 7.828 . 1 721 76 76 ALA HA H 3.804 . 1 722 76 76 ALA HB H 1.216 . 1 723 76 76 ALA C C 178.051 . 1 724 76 76 ALA CA C 53.986 . 1 725 76 76 ALA CB C 18.406 . 1 726 76 76 ALA N N 124.854 . 1 727 77 77 ALA H H 7.956 . 1 728 77 77 ALA HA H 3.132 . 1 729 77 77 ALA HB H 0.856 . 1 730 77 77 ALA C C 179.046 . 1 731 77 77 ALA CA C 54.943 . 1 732 77 77 ALA CB C 18.602 . 1 733 77 77 ALA N N 119.247 . 1 734 78 78 LYS H H 7.494 . 1 735 78 78 LYS HA H 3.807 . 1 736 78 78 LYS HB2 H 1.802 . 2 737 78 78 LYS HB3 H 1.802 . 2 738 78 78 LYS HG2 H 1.510 . 2 739 78 78 LYS HG3 H 1.369 . 2 740 78 78 LYS HD2 H 1.657 . 2 741 78 78 LYS HD3 H 1.657 . 2 742 78 78 LYS HE2 H 2.958 . 2 743 78 78 LYS HE3 H 2.958 . 2 744 78 78 LYS C C 178.115 . 1 745 78 78 LYS CA C 59.395 . 1 746 78 78 LYS CB C 32.422 . 1 747 78 78 LYS CG C 25.002 . 1 748 78 78 LYS CD C 29.573 . 1 749 78 78 LYS CE C 42.141 . 1 750 78 78 LYS N N 117.031 . 1 751 79 79 ASP H H 7.040 . 1 752 79 79 ASP HA H 4.252 . 1 753 79 79 ASP HB2 H 2.496 . 2 754 79 79 ASP HB3 H 2.409 . 2 755 79 79 ASP C C 177.367 . 1 756 79 79 ASP CA C 57.019 . 1 757 79 79 ASP CB C 41.552 . 1 758 79 79 ASP N N 119.296 . 1 759 80 80 PHE H H 8.107 . 1 760 80 80 PHE HA H 3.996 . 1 761 80 80 PHE HB2 H 2.120 . 2 762 80 80 PHE HB3 H 1.433 . 2 763 80 80 PHE HD1 H 6.296 . 1 764 80 80 PHE HD2 H 6.296 . 2 765 80 80 PHE HE1 H 7.023 . 1 766 80 80 PHE HE2 H 7.023 . 2 767 80 80 PHE C C 178.625 . 1 768 80 80 PHE CA C 58.795 . 1 769 80 80 PHE CB C 36.980 . 1 770 80 80 PHE CD1 C 130.424 . 1 771 80 80 PHE CD2 C 130.424 . 1 772 80 80 PHE CE1 C 130.377 . 1 773 80 80 PHE CE2 C 130.377 . 1 774 80 80 PHE N N 117.970 . 1 775 81 81 LEU H H 7.672 . 1 776 81 81 LEU HA H 3.955 . 1 777 81 81 LEU HB2 H 1.773 . 2 778 81 81 LEU HB3 H 1.607 . 2 779 81 81 LEU HG H 1.589 . 1 780 81 81 LEU HD1 H 0.990 . 1 781 81 81 LEU HD2 H 1.066 . 1 782 81 81 LEU C C 179.039 . 1 783 81 81 LEU CA C 57.839 . 1 784 81 81 LEU CB C 42.027 . 1 785 81 81 LEU CG C 26.950 . 1 786 81 81 LEU CD1 C 25.515 . 1 787 81 81 LEU CD2 C 24.072 . 1 788 81 81 LEU N N 119.651 . 1 789 82 82 GLU H H 7.636 . 1 790 82 82 GLU HA H 3.977 . 1 791 82 82 GLU HB2 H 2.121 . 2 792 82 82 GLU HB3 H 2.007 . 2 793 82 82 GLU HG2 H 2.363 . 2 794 82 82 GLU HG3 H 2.363 . 2 795 82 82 GLU C C 178.629 . 1 796 82 82 GLU CA C 58.828 . 1 797 82 82 GLU CB C 30.084 . 1 798 82 82 GLU CG C 36.274 . 1 799 82 82 GLU N N 116.868 . 1 800 83 83 ARG H H 8.192 . 1 801 83 83 ARG HA H 4.209 . 1 802 83 83 ARG HB2 H 1.722 . 2 803 83 83 ARG HB3 H 1.650 . 2 804 83 83 ARG C C 176.490 . 1 805 83 83 ARG CA C 58.236 . 1 806 83 83 ARG CB C 32.147 . 1 807 83 83 ARG N N 115.564 . 1 808 84 84 ASP H H 8.524 . 1 809 84 84 ASP HA H 4.613 . 1 810 84 84 ASP HB2 H 3.184 . 2 811 84 84 ASP HB3 H 2.334 . 2 812 84 84 ASP CA C 54.229 . 1 813 84 84 ASP CB C 40.884 . 1 814 84 84 ASP N N 119.010 . 1 815 85 85 PRO HA H 4.647 . 1 816 85 85 PRO HB2 H 2.086 . 2 817 85 85 PRO HB3 H 1.935 . 2 818 85 85 PRO HG2 H 1.690 . 2 819 85 85 PRO HG3 H 1.690 . 2 820 85 85 PRO HD2 H 3.750 . 2 821 85 85 PRO HD3 H 3.750 . 2 822 85 85 PRO C C 176.947 . 1 823 85 85 PRO CA C 62.569 . 1 824 85 85 PRO CB C 33.354 . 1 825 85 85 PRO CG C 26.450 . 1 826 85 85 PRO CD C 50.070 . 1 827 86 86 THR H H 8.729 . 1 828 86 86 THR HA H 3.988 . 1 829 86 86 THR HB H 4.106 . 1 830 86 86 THR HG2 H 1.069 . 1 831 86 86 THR C C 173.186 . 1 832 86 86 THR CA C 64.355 . 1 833 86 86 THR CB C 68.721 . 1 834 86 86 THR CG2 C 22.536 . 1 835 86 86 THR N N 117.618 . 1 836 87 87 LEU H H 8.116 . 1 837 87 87 LEU HA H 4.914 . 1 838 87 87 LEU HB2 H 1.921 . 2 839 87 87 LEU HB3 H 1.921 . 2 840 87 87 LEU HG H 1.402 . 1 841 87 87 LEU HD1 H 0.478 . 1 842 87 87 LEU HD2 H 0.471 . 1 843 87 87 LEU C C 174.574 . 1 844 87 87 LEU CA C 53.270 . 1 845 87 87 LEU CB C 44.557 . 1 846 87 87 LEU CG C 26.201 . 1 847 87 87 LEU CD1 C 25.676 . 1 848 87 87 LEU CD2 C 23.492 . 1 849 87 87 LEU N N 128.976 . 1 850 88 88 TRP H H 8.666 . 1 851 88 88 TRP HA H 4.988 . 1 852 88 88 TRP HB2 H 2.945 . 2 853 88 88 TRP HB3 H 2.825 . 2 854 88 88 TRP HD1 H 7.082 . 1 855 88 88 TRP HE1 H 10.151 . 1 856 88 88 TRP HE3 H 7.120 . 2 857 88 88 TRP HZ2 H 7.319 . 2 858 88 88 TRP HZ3 H 7.030 . 2 859 88 88 TRP C C 175.673 . 1 860 88 88 TRP CA C 55.754 . 1 861 88 88 TRP CB C 31.538 . 1 862 88 88 TRP CD1 C 124.902 . 1 863 88 88 TRP CE3 C 124.500 . 1 864 88 88 TRP CZ2 C 114.400 . 1 865 88 88 TRP CZ3 C 121.836 . 1 866 88 88 TRP N N 122.050 . 1 867 88 88 TRP NE1 N 128.266 . 1 868 89 89 ALA H H 9.035 . 1 869 89 89 ALA HA H 5.806 . 1 870 89 89 ALA HB H 1.096 . 1 871 89 89 ALA C C 176.374 . 1 872 89 89 ALA CA C 50.468 . 1 873 89 89 ALA CB C 24.728 . 1 874 89 89 ALA N N 121.519 . 1 875 90 90 VAL H H 8.818 . 1 876 90 90 VAL HA H 4.397 . 1 877 90 90 VAL HB H 1.923 . 1 878 90 90 VAL HG1 H 0.685 . 1 879 90 90 VAL HG2 H 0.776 . 1 880 90 90 VAL C C 173.112 . 1 881 90 90 VAL CA C 60.565 . 1 882 90 90 VAL CB C 35.280 . 1 883 90 90 VAL CG1 C 20.820 . 1 884 90 90 VAL CG2 C 22.170 . 1 885 90 90 VAL N N 118.849 . 1 886 91 91 VAL H H 8.387 . 1 887 91 91 VAL HA H 4.070 . 1 888 91 91 VAL HB H 1.964 . 1 889 91 91 VAL HG1 H 0.786 . 1 890 91 91 VAL HG2 H 0.841 . 1 891 91 91 VAL C C 175.884 . 1 892 91 91 VAL CA C 63.256 . 1 893 91 91 VAL CB C 32.150 . 1 894 91 91 VAL CG1 C 21.220 . 1 895 91 91 VAL CG2 C 20.710 . 1 896 91 91 VAL N N 127.637 . 1 897 92 92 VAL H H 8.245 . 1 898 92 92 VAL HA H 4.171 . 1 899 92 92 VAL HB H 2.052 . 1 900 92 92 VAL HG1 H 0.975 . 1 901 92 92 VAL HG2 H 0.969 . 1 902 92 92 VAL C C 173.765 . 1 903 92 92 VAL CA C 60.429 . 1 904 92 92 VAL CB C 32.662 . 1 905 92 92 VAL CG1 C 20.680 . 1 906 92 92 VAL CG2 C 22.090 . 1 907 92 92 VAL N N 128.984 . 1 908 93 93 ALA H H 8.282 . 1 909 93 93 ALA HA H 4.074 . 1 910 93 93 ALA HB H 1.222 . 1 911 93 93 ALA CA C 52.142 . 1 912 93 93 ALA CB C 17.212 . 1 913 93 93 ALA N N 125.823 . 1 914 94 94 PRO HA H 4.314 . 1 915 94 94 PRO HB2 H 1.890 . 2 916 94 94 PRO HB3 H 1.890 . 2 917 94 94 PRO HD2 H 2.894 . 2 918 94 94 PRO HD3 H 3.138 . 2 919 94 94 PRO C C 174.594 . 1 920 94 94 PRO CA C 64.089 . 1 921 94 94 PRO CB C 33.480 . 1 922 94 94 PRO CD C 49.620 . 1 923 95 95 TRP H H 9.027 . 1 924 95 95 TRP HA H 5.349 . 1 925 95 95 TRP HB2 H 3.147 . 2 926 95 95 TRP HB3 H 3.088 . 2 927 95 95 TRP HD1 H 7.147 . 1 928 95 95 TRP HE1 H 10.267 . 1 929 95 95 TRP HE3 H 7.678 . 2 930 95 95 TRP C C 176.062 . 1 931 95 95 TRP CA C 56.172 . 1 932 95 95 TRP CB C 32.444 . 1 933 95 95 TRP CD1 C 127.228 . 1 934 95 95 TRP CE3 C 121.031 . 1 935 95 95 TRP N N 128.138 . 1 936 95 95 TRP NE1 N 128.324 . 1 937 96 96 VAL H H 8.514 . 1 938 96 96 VAL HA H 4.251 . 1 939 96 96 VAL HB H 1.488 . 1 940 96 96 VAL HG1 H 0.424 . 1 941 96 96 VAL HG2 H 0.059 . 1 942 96 96 VAL C C 173.765 . 1 943 96 96 VAL CA C 62.966 . 1 944 96 96 VAL CB C 33.668 . 1 945 96 96 VAL CG1 C 21.042 . 1 946 96 96 VAL CG2 C 21.042 . 1 947 96 96 VAL N N 121.190 . 1 948 97 97 VAL H H 8.649 . 1 949 97 97 VAL HA H 4.879 . 1 950 97 97 VAL HB H 1.887 . 1 951 97 97 VAL HG1 H 0.738 . 1 952 97 97 VAL HG2 H 0.636 . 1 953 97 97 VAL C C 175.392 . 1 954 97 97 VAL CA C 60.097 . 1 955 97 97 VAL CB C 32.489 . 1 956 97 97 VAL CG1 C 21.362 . 1 957 97 97 VAL CG2 C 23.050 . 1 958 97 97 VAL N N 126.562 . 1 959 98 98 ILE H H 8.908 . 1 960 98 98 ILE HA H 6.009 . 1 961 98 98 ILE HB H 1.766 . 1 962 98 98 ILE HG12 H 1.260 . 2 963 98 98 ILE HG13 H 1.260 . 2 964 98 98 ILE HG2 H 0.883 . 1 965 98 98 ILE HD1 H 0.793 . 1 966 98 98 ILE C C 175.024 . 1 967 98 98 ILE CA C 58.323 . 1 968 98 98 ILE CB C 43.176 . 1 969 98 98 ILE CG1 C 25.519 . 1 970 98 98 ILE CG2 C 18.971 . 1 971 98 98 ILE CD1 C 15.333 . 1 972 98 98 ILE N N 117.032 . 1 973 99 99 GLN H H 9.083 . 1 974 99 99 GLN HA H 4.686 . 1 975 99 99 GLN HB2 H 2.055 . 2 976 99 99 GLN HB3 H 1.805 . 2 977 99 99 GLN C C 173.820 . 1 978 99 99 GLN CA C 55.419 . 1 979 99 99 GLN CB C 36.904 . 1 980 99 99 GLN N N 119.612 . 1 981 100 100 GLU H H 9.336 . 1 982 100 100 GLU HA H 4.724 . 1 983 100 100 GLU HB2 H 2.069 . 2 984 100 100 GLU HB3 H 2.020 . 2 985 100 100 GLU HG2 H 2.369 . 2 986 100 100 GLU HG3 H 2.307 . 2 987 100 100 GLU C C 175.821 . 1 988 100 100 GLU CA C 56.157 . 1 989 100 100 GLU CB C 29.655 . 1 990 100 100 GLU CG C 33.833 . 1 991 100 100 GLU N N 129.620 . 1 992 101 101 ARG H H 8.458 . 1 993 101 101 ARG HA H 4.404 . 1 994 101 101 ARG HB2 H 1.685 . 2 995 101 101 ARG HB3 H 1.428 . 2 996 101 101 ARG HG2 H 1.078 . 2 997 101 101 ARG HG3 H 1.326 . 2 998 101 101 ARG HD2 H 2.320 . 2 999 101 101 ARG HD3 H 2.394 . 2 1000 101 101 ARG C C 175.300 . 1 1001 101 101 ARG CA C 54.833 . 1 1002 101 101 ARG CB C 30.992 . 1 1003 101 101 ARG CG C 26.520 . 1 1004 101 101 ARG CD C 42.350 . 1 1005 101 101 ARG N N 126.140 . 1 1006 102 102 ALA H H 8.366 . 1 1007 102 102 ALA HA H 4.371 . 1 1008 102 102 ALA HB H 1.358 . 1 1009 102 102 ALA C C 177.713 . 1 1010 102 102 ALA CA C 52.328 . 1 1011 102 102 ALA CB C 19.588 . 1 1012 102 102 ALA N N 125.405 . 1 1013 103 103 GLU H H 8.482 . 1 1014 103 103 GLU HA H 4.260 . 1 1015 103 103 GLU HB2 H 2.019 . 2 1016 103 103 GLU HB3 H 1.939 . 2 1017 103 103 GLU HG2 H 2.293 . 2 1018 103 103 GLU HG3 H 2.247 . 2 1019 103 103 GLU C C 176.485 . 1 1020 103 103 GLU CA C 56.639 . 1 1021 103 103 GLU CB C 30.412 . 1 1022 103 103 GLU CG C 36.163 . 1 1023 103 103 GLU N N 120.785 . 1 1024 104 104 LYS H H 8.394 . 1 1025 104 104 LYS HA H 4.274 . 1 1026 104 104 LYS HB2 H 1.816 . 2 1027 104 104 LYS HB3 H 1.735 . 2 1028 104 104 LYS HG2 H 1.422 . 2 1029 104 104 LYS HG3 H 1.422 . 2 1030 104 104 LYS HD2 H 1.655 . 2 1031 104 104 LYS HD3 H 1.655 . 2 1032 104 104 LYS HE2 H 2.985 . 2 1033 104 104 LYS HE3 H 2.985 . 2 1034 104 104 LYS C C 176.203 . 1 1035 104 104 LYS CA C 56.224 . 1 1036 104 104 LYS CB C 33.049 . 1 1037 104 104 LYS CG C 24.776 . 1 1038 104 104 LYS CD C 29.079 . 1 1039 104 104 LYS CE C 42.160 . 1 1040 104 104 LYS N N 122.508 . 1 1041 105 105 ALA H H 8.329 . 1 1042 105 105 ALA HA H 4.368 . 1 1043 105 105 ALA HB H 1.361 . 1 1044 105 105 ALA C C 177.717 . 1 1045 105 105 ALA CA C 52.568 . 1 1046 105 105 ALA CB C 19.527 . 1 1047 105 105 ALA N N 125.392 . 1 1048 106 106 THR H H 8.108 . 1 1049 106 106 THR HA H 4.281 . 1 1050 106 106 THR HB H 4.130 . 1 1051 106 106 THR HG2 H 1.154 . 1 1052 106 106 THR C C 174.180 . 1 1053 106 106 THR CA C 61.629 . 1 1054 106 106 THR CB C 69.823 . 1 1055 106 106 THR CG2 C 21.737 . 1 1056 106 106 THR N N 113.805 . 1 1057 107 107 LEU H H 8.181 . 1 1058 107 107 LEU HA H 4.253 . 1 1059 107 107 LEU HB2 H 1.480 . 2 1060 107 107 LEU HB3 H 1.480 . 2 1061 107 107 LEU HG H 1.473 . 1 1062 107 107 LEU HD1 H 0.829 . 1 1063 107 107 LEU HD2 H 0.806 . 1 1064 107 107 LEU C C 176.139 . 1 1065 107 107 LEU CA C 55.315 . 1 1066 107 107 LEU CB C 42.353 . 1 1067 107 107 LEU CG C 26.902 . 1 1068 107 107 LEU CD1 C 24.225 . 1 1069 107 107 LEU CD2 C 23.430 . 1 1070 107 107 LEU N N 124.978 . 1 1071 108 108 HIS H H 7.843 . 1 1072 108 108 HIS N N 124.106 . 1 stop_ save_