data_19869 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ZapA mutant dimer from B. stearothermophilus ; _BMRB_accession_number 19869 _BMRB_flat_file_name bmr19869.str _Entry_type original _Submission_date 2014-03-19 _Accession_date 2014-03-19 _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 Nogueira 'Maria Luiza' . . 2 Sforca Mauricio . . 3 Zeri Ana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 463 "13C chemical shifts" 266 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-15 original BMRB . stop_ _Original_release_date 2015-06-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Zapa mutant dimer from B. stearothermophilus ; _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 Nogueira 'Maria Luiza' . . 2 Sforca Mauricio . . 3 Zeri Ana . . stop_ _Journal_abbreviation 'To be Published' _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 'ZapA homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Chain A' $ZapA 'Chain B' $ZapA 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_ZapA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZapA _Molecular_mass 9902.521 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSHMTEQPKTRVSVRIYGQD YTIVGAESPAHIRLVAAFVD DKMHEFSEKQPMLDVPKLAV LTAVQIASEYLKLKEEYQRL REQLKK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 GLU 7 GLN 8 PRO 9 LYS 10 THR 11 ARG 12 VAL 13 SER 14 VAL 15 ARG 16 ILE 17 TYR 18 GLY 19 GLN 20 ASP 21 TYR 22 THR 23 ILE 24 VAL 25 GLY 26 ALA 27 GLU 28 SER 29 PRO 30 ALA 31 HIS 32 ILE 33 ARG 34 LEU 35 VAL 36 ALA 37 ALA 38 PHE 39 VAL 40 ASP 41 ASP 42 LYS 43 MET 44 HIS 45 GLU 46 PHE 47 SER 48 GLU 49 LYS 50 GLN 51 PRO 52 MET 53 LEU 54 ASP 55 VAL 56 PRO 57 LYS 58 LEU 59 ALA 60 VAL 61 LEU 62 THR 63 ALA 64 VAL 65 GLN 66 ILE 67 ALA 68 SER 69 GLU 70 TYR 71 LEU 72 LYS 73 LEU 74 LYS 75 GLU 76 GLU 77 TYR 78 GLN 79 ARG 80 LEU 81 ARG 82 GLU 83 GLN 84 LEU 85 LYS 86 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MMV "Zapa Mutant Dimer From Geobacillus Stearothermophilus" 100.00 86 100.00 100.00 1.20e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ZapA 'Geobacillus stearothermophilus' 1422 Bacteria . bacillus stearothermophilus 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 _Details $ZapA 'recombinant technology' . Escherichia coli . pET 'mutant protein' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 MM [15N]; Mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZapA 0.3 mM [U-15N] 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.3 MM [U-13C, 15N]; Mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZapA 0.3 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Before the acquisition, this mixture was lyophilized and resuspended in deuterium.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZapA 0.3 mM '[U-13C; U-15N]' $ZapA 0.3 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 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_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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'geometry optimization' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _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_2 save_ save_2D_13C-15N_CHSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N CHSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_13C-15N_filtered_NOESY_C13_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N filtered NOESY C13 HSQC' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_15N_-_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N - NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_15N_-_TOCSY_-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N - TOCSY -HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '50 mM Naphosp 50 mM KCl' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.8 . 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 13C-15N CHSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 15N - TOCSY -HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Chain A' _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 8 8 PRO HA H 4.396 0.020 1 2 8 8 PRO HB2 H 2.253 0.020 2 3 8 8 PRO HB3 H 1.866 0.020 2 4 8 8 PRO HG2 H 2.015 0.020 2 5 8 8 PRO HG3 H 2.015 0.020 2 6 8 8 PRO HD2 H 3.788 0.020 2 7 8 8 PRO HD3 H 3.638 0.020 2 8 8 8 PRO CA C 63.046 0.400 1 9 8 8 PRO CB C 32.151 0.400 1 10 8 8 PRO CG C 27.536 0.400 1 11 8 8 PRO CD C 50.717 0.400 1 12 9 9 LYS H H 8.363 0.020 1 13 9 9 LYS HA H 4.373 0.020 1 14 9 9 LYS HB2 H 1.737 0.020 2 15 9 9 LYS HB3 H 1.674 0.020 2 16 9 9 LYS HG2 H 1.497 0.020 2 17 9 9 LYS HG3 H 1.347 0.020 2 18 9 9 LYS HD2 H 1.616 0.020 2 19 9 9 LYS HD3 H 1.571 0.020 2 20 9 9 LYS HE2 H 2.963 0.020 2 21 9 9 LYS HE3 H 2.963 0.020 2 22 9 9 LYS CA C 56.140 0.400 1 23 9 9 LYS CB C 33.680 0.400 1 24 9 9 LYS CG C 24.910 0.400 1 25 9 9 LYS CD C 28.474 0.400 1 26 9 9 LYS CE C 42.387 0.400 1 27 9 9 LYS N N 121.282 0.400 1 28 10 10 THR H H 8.675 0.020 1 29 10 10 THR HA H 4.357 0.020 1 30 10 10 THR HB H 4.132 0.020 1 31 10 10 THR HG2 H 1.127 0.020 1 32 10 10 THR CA C 61.620 0.400 1 33 10 10 THR CB C 70.393 0.400 1 34 10 10 THR CG2 C 22.436 0.400 1 35 10 10 THR N N 117.787 0.400 1 36 11 11 ARG H H 8.322 0.020 1 37 11 11 ARG HA H 5.043 0.020 1 38 11 11 ARG HB2 H 1.668 0.020 2 39 11 11 ARG HB3 H 1.629 0.020 2 40 11 11 ARG HG2 H 1.471 0.020 2 41 11 11 ARG HG3 H 1.408 0.020 2 42 11 11 ARG HD2 H 3.168 0.020 2 43 11 11 ARG HD3 H 3.124 0.020 2 44 11 11 ARG CA C 55.142 0.400 1 45 11 11 ARG CB C 32.130 0.400 1 46 11 11 ARG CG C 27.400 0.400 1 47 11 11 ARG CD C 43.281 0.400 1 48 11 11 ARG N N 123.980 0.400 1 49 12 12 VAL H H 8.853 0.020 1 50 12 12 VAL HA H 4.410 0.020 1 51 12 12 VAL HB H 1.943 0.020 1 52 12 12 VAL HG2 H 0.880 0.020 2 53 12 12 VAL CA C 60.866 0.400 1 54 12 12 VAL CB C 35.447 0.400 1 55 12 12 VAL CG2 C 21.347 0.400 1 56 12 12 VAL N N 124.311 0.400 1 57 13 13 SER H H 8.581 0.020 1 58 13 13 SER HA H 5.435 0.020 1 59 13 13 SER HB2 H 3.789 0.020 2 60 13 13 SER HB3 H 3.667 0.020 2 61 13 13 SER CA C 57.199 0.400 1 62 13 13 SER CB C 63.535 0.400 1 63 13 13 SER N N 122.286 0.400 1 64 14 14 VAL H H 9.154 0.020 1 65 14 14 VAL HA H 4.491 0.020 1 66 14 14 VAL HB H 1.958 0.020 1 67 14 14 VAL HG1 H 0.790 0.020 2 68 14 14 VAL HG2 H 0.876 0.020 2 69 14 14 VAL CA C 56.271 0.400 1 70 14 14 VAL CB C 35.709 0.400 1 71 14 14 VAL CG1 C 22.662 0.400 1 72 14 14 VAL CG2 C 21.253 0.400 1 73 14 14 VAL N N 119.340 0.400 1 74 15 15 ARG H H 8.467 0.020 1 75 15 15 ARG HA H 5.333 0.020 1 76 15 15 ARG HB3 H 1.610 0.020 2 77 15 15 ARG HG2 H 1.448 0.020 2 78 15 15 ARG HG3 H 1.285 0.020 2 79 15 15 ARG HD2 H 3.010 0.020 2 80 15 15 ARG HD3 H 3.010 0.020 2 81 15 15 ARG CA C 54.830 0.400 1 82 15 15 ARG CB C 31.780 0.400 1 83 15 15 ARG CG C 26.890 0.400 1 84 15 15 ARG CD C 43.211 0.400 1 85 15 15 ARG N N 123.689 0.400 1 86 16 16 ILE H H 9.174 0.020 1 87 16 16 ILE HA H 4.189 0.020 1 88 16 16 ILE HB H 1.766 0.020 1 89 16 16 ILE HG2 H 0.774 0.020 1 90 16 16 ILE HD1 H 0.379 0.020 1 91 16 16 ILE CA C 61.240 0.400 1 92 16 16 ILE CB C 41.680 0.400 1 93 16 16 ILE CG2 C 18.800 0.400 1 94 16 16 ILE CD1 C 13.970 0.400 1 95 16 16 ILE N N 125.117 0.400 1 96 17 17 TYR H H 10.623 0.020 1 97 17 17 TYR HA H 3.836 0.020 1 98 17 17 TYR HB2 H 2.631 0.020 2 99 17 17 TYR HB3 H 2.631 0.020 2 100 17 17 TYR HD1 H 8.538 0.020 3 101 17 17 TYR HD2 H 8.538 0.020 3 102 17 17 TYR HE1 H 6.249 0.020 3 103 17 17 TYR HE2 H 6.249 0.020 3 104 17 17 TYR CA C 59.876 0.400 1 105 17 17 TYR CB C 39.379 0.400 1 106 17 17 TYR CD2 C 137.058 0.400 1 107 17 17 TYR CE2 C 117.500 0.400 1 108 17 17 TYR N N 137.064 0.400 1 109 18 18 GLY H H 8.604 0.020 1 110 18 18 GLY HA2 H 4.004 0.020 2 111 18 18 GLY HA3 H 3.461 0.020 2 112 18 18 GLY CA C 45.674 0.400 1 113 18 18 GLY N N 102.991 0.400 1 114 19 19 GLN H H 7.724 0.020 1 115 19 19 GLN HA H 4.566 0.020 1 116 19 19 GLN HB2 H 2.013 0.020 2 117 19 19 GLN HB3 H 1.921 0.020 2 118 19 19 GLN HG2 H 2.201 0.020 2 119 19 19 GLN HG3 H 2.149 0.020 2 120 19 19 GLN CA C 53.719 0.400 1 121 19 19 GLN CB C 32.230 0.400 1 122 19 19 GLN CG C 33.780 0.400 1 123 19 19 GLN N N 119.104 0.400 1 124 20 20 ASP H H 8.217 0.020 1 125 20 20 ASP HA H 5.340 0.020 1 126 20 20 ASP HB2 H 3.001 0.020 2 127 20 20 ASP HB3 H 3.001 0.020 2 128 20 20 ASP CA C 54.370 0.400 1 129 20 20 ASP CB C 42.600 0.400 1 130 20 20 ASP N N 121.913 0.400 1 131 21 21 TYR H H 9.330 0.020 1 132 21 21 TYR HA H 4.538 0.020 1 133 21 21 TYR HB2 H 2.730 0.020 2 134 21 21 TYR HB3 H 2.730 0.020 2 135 21 21 TYR HD1 H 6.974 0.020 3 136 21 21 TYR HD2 H 6.974 0.020 3 137 21 21 TYR HE1 H 6.819 0.020 3 138 21 21 TYR HE2 H 6.819 0.020 3 139 21 21 TYR CA C 57.640 0.400 1 140 21 21 TYR CB C 42.201 0.400 1 141 21 21 TYR CD2 C 133.181 0.400 1 142 21 21 TYR CE2 C 118.178 0.400 1 143 21 21 TYR N N 120.801 0.400 1 144 22 22 THR H H 8.888 0.020 1 145 22 22 THR HA H 4.390 0.020 1 146 22 22 THR HB H 3.951 0.020 1 147 22 22 THR HG2 H 0.999 0.020 1 148 22 22 THR CA C 63.230 0.400 1 149 22 22 THR CB C 69.380 0.400 1 150 22 22 THR CG2 C 21.597 0.400 1 151 22 22 THR N N 118.813 0.400 1 152 23 23 ILE H H 9.212 0.020 1 153 23 23 ILE HA H 4.268 0.020 1 154 23 23 ILE HB H 1.910 0.020 1 155 23 23 ILE HG12 H 1.401 0.020 2 156 23 23 ILE HG13 H 1.401 0.020 2 157 23 23 ILE HG2 H 0.821 0.020 1 158 23 23 ILE HD1 H 0.613 0.020 1 159 23 23 ILE CA C 59.121 0.400 1 160 23 23 ILE CB C 37.060 0.400 1 161 23 23 ILE CG1 C 27.624 0.400 1 162 23 23 ILE CG2 C 17.544 0.400 1 163 23 23 ILE CD1 C 11.045 0.400 1 164 23 23 ILE N N 129.291 0.400 1 165 24 24 VAL H H 8.345 0.020 1 166 24 24 VAL HA H 5.073 0.020 1 167 24 24 VAL HB H 1.985 0.020 1 168 24 24 VAL HG1 H 0.887 0.020 2 169 24 24 VAL CA C 60.246 0.400 1 170 24 24 VAL CB C 33.415 0.400 1 171 24 24 VAL CG1 C 21.166 0.400 1 172 24 24 VAL N N 127.112 0.400 1 173 25 25 GLY H H 8.540 0.020 1 174 25 25 GLY HA2 H 4.146 0.020 2 175 25 25 GLY HA3 H 4.146 0.020 2 176 25 25 GLY CA C 45.920 0.400 1 177 25 25 GLY N N 113.745 0.400 1 178 26 26 ALA H H 8.593 0.020 1 179 26 26 ALA HA H 4.644 0.020 1 180 26 26 ALA HB H 1.321 0.020 1 181 26 26 ALA CA C 51.639 0.400 1 182 26 26 ALA CB C 19.725 0.400 1 183 26 26 ALA N N 123.321 0.400 1 184 27 27 GLU H H 8.120 0.020 1 185 27 27 GLU HA H 4.302 0.020 1 186 27 27 GLU HB2 H 2.067 0.020 2 187 27 27 GLU HB3 H 2.067 0.020 2 188 27 27 GLU HG2 H 2.198 0.020 2 189 27 27 GLU HG3 H 2.198 0.020 2 190 27 27 GLU CA C 55.670 0.400 1 191 27 27 GLU CB C 30.724 0.400 1 192 27 27 GLU CG C 36.120 0.400 1 193 27 27 GLU N N 118.135 0.400 1 194 28 28 SER H H 8.723 0.020 1 195 28 28 SER HA H 4.700 0.020 1 196 28 28 SER HB2 H 3.833 0.020 2 197 28 28 SER HB3 H 3.833 0.020 2 198 28 28 SER CA C 56.044 0.400 1 199 28 28 SER N N 115.651 0.400 1 200 29 29 PRO HA H 4.111 0.020 1 201 29 29 PRO HB2 H 2.306 0.020 2 202 29 29 PRO HB3 H 2.306 0.020 2 203 29 29 PRO HG2 H 1.965 0.020 2 204 29 29 PRO HG3 H 1.965 0.020 2 205 29 29 PRO CA C 65.792 0.400 1 206 29 29 PRO CB C 31.750 0.400 1 207 29 29 PRO CG C 29.820 0.400 1 208 30 30 ALA H H 7.994 0.020 1 209 30 30 ALA HA H 4.028 0.020 1 210 30 30 ALA HB H 1.419 0.020 1 211 30 30 ALA CA C 55.258 0.400 1 212 30 30 ALA CB C 18.240 0.400 1 213 30 30 ALA N N 117.252 0.400 1 214 31 31 HIS H H 7.902 0.020 1 215 31 31 HIS HA H 4.278 0.020 1 216 31 31 HIS HB2 H 3.353 0.020 2 217 31 31 HIS HB3 H 3.353 0.020 2 218 31 31 HIS CA C 59.697 0.400 1 219 31 31 HIS CB C 30.320 0.400 1 220 31 31 HIS N N 119.161 0.400 1 221 32 32 ILE H H 8.092 0.020 1 222 32 32 ILE HA H 3.478 0.020 1 223 32 32 ILE HB H 1.881 0.020 1 224 32 32 ILE HG12 H 1.530 0.020 2 225 32 32 ILE HG13 H 1.324 0.020 2 226 32 32 ILE HG2 H 0.728 0.020 1 227 32 32 ILE HD1 H 0.655 0.020 1 228 32 32 ILE CA C 63.480 0.400 1 229 32 32 ILE CB C 36.290 0.400 1 230 32 32 ILE CG1 C 28.085 0.400 1 231 32 32 ILE CG2 C 18.162 0.400 1 232 32 32 ILE CD1 C 10.650 0.400 1 233 32 32 ILE N N 118.000 0.400 1 234 33 33 ARG H H 8.436 0.020 1 235 33 33 ARG HA H 3.911 0.020 1 236 33 33 ARG HB2 H 1.847 0.020 2 237 33 33 ARG HB3 H 1.847 0.020 2 238 33 33 ARG HG2 H 1.634 0.020 2 239 33 33 ARG HG3 H 1.634 0.020 2 240 33 33 ARG HD2 H 3.243 0.020 2 241 33 33 ARG HD3 H 3.122 0.020 2 242 33 33 ARG CA C 60.741 0.400 1 243 33 33 ARG CB C 29.839 0.400 1 244 33 33 ARG CG C 26.684 0.400 1 245 33 33 ARG CD C 43.390 0.400 1 246 33 33 ARG N N 118.612 0.400 1 247 34 34 LEU H H 7.565 0.020 1 248 34 34 LEU HA H 4.154 0.020 1 249 34 34 LEU HB2 H 1.829 0.020 2 250 34 34 LEU HB3 H 1.739 0.020 2 251 34 34 LEU HG H 1.642 0.020 1 252 34 34 LEU HD1 H 0.851 0.020 2 253 34 34 LEU HD2 H 0.829 0.020 2 254 34 34 LEU CA C 57.400 0.400 1 255 34 34 LEU CB C 41.998 0.400 1 256 34 34 LEU CG C 26.317 0.400 1 257 34 34 LEU CD1 C 23.937 0.400 1 258 34 34 LEU CD2 C 24.685 0.400 1 259 34 34 LEU N N 122.935 0.400 1 260 35 35 VAL H H 8.414 0.020 1 261 35 35 VAL HA H 3.333 0.020 1 262 35 35 VAL HB H 2.070 0.020 1 263 35 35 VAL HG1 H 0.790 0.020 2 264 35 35 VAL HG2 H 0.455 0.020 2 265 35 35 VAL CA C 66.440 0.400 1 266 35 35 VAL CB C 31.149 0.400 1 267 35 35 VAL CG1 C 26.664 0.400 1 268 35 35 VAL CG2 C 22.120 0.400 1 269 35 35 VAL N N 121.579 0.400 1 270 36 36 ALA H H 8.791 0.020 1 271 36 36 ALA HA H 3.794 0.020 1 272 36 36 ALA HB H 1.408 0.020 1 273 36 36 ALA CA C 55.555 0.400 1 274 36 36 ALA CB C 18.310 0.400 1 275 36 36 ALA N N 121.368 0.400 1 276 37 37 ALA H H 7.648 0.020 1 277 37 37 ALA HA H 4.305 0.020 1 278 37 37 ALA HB H 1.580 0.020 1 279 37 37 ALA CA C 54.825 0.400 1 280 37 37 ALA CB C 18.020 0.400 1 281 37 37 ALA N N 119.373 0.400 1 282 38 38 PHE H H 7.923 0.020 1 283 38 38 PHE HA H 4.449 0.020 1 284 38 38 PHE HB2 H 3.510 0.020 2 285 38 38 PHE HB3 H 3.298 0.020 2 286 38 38 PHE HD1 H 7.287 0.020 3 287 38 38 PHE HD2 H 7.287 0.020 3 288 38 38 PHE HE1 H 7.350 0.020 3 289 38 38 PHE HE2 H 7.350 0.020 3 290 38 38 PHE CA C 61.148 0.400 1 291 38 38 PHE CB C 39.350 0.400 1 292 38 38 PHE CD1 C 132.282 0.400 1 293 38 38 PHE CE1 C 130.520 0.400 1 294 38 38 PHE N N 120.906 0.400 1 295 39 39 VAL H H 8.482 0.020 1 296 39 39 VAL HA H 3.219 0.020 1 297 39 39 VAL HB H 2.059 0.020 1 298 39 39 VAL HG1 H 0.793 0.020 2 299 39 39 VAL HG2 H 0.935 0.020 2 300 39 39 VAL CA C 67.520 0.400 1 301 39 39 VAL CB C 32.059 0.400 1 302 39 39 VAL CG1 C 21.309 0.400 1 303 39 39 VAL CG2 C 24.163 0.400 1 304 39 39 VAL N N 119.731 0.400 1 305 40 40 ASP H H 8.851 0.020 1 306 40 40 ASP HA H 4.449 0.020 1 307 40 40 ASP HB2 H 2.979 0.020 2 308 40 40 ASP HB3 H 2.979 0.020 2 309 40 40 ASP CA C 58.600 0.400 1 310 40 40 ASP CB C 43.300 0.400 1 311 40 40 ASP N N 120.200 0.400 1 312 41 41 ASP H H 8.743 0.020 1 313 41 41 ASP HA H 4.532 0.020 1 314 41 41 ASP HB2 H 2.938 0.020 2 315 41 41 ASP HB3 H 2.654 0.020 2 316 41 41 ASP CA C 57.860 0.400 1 317 41 41 ASP CB C 40.560 0.400 1 318 41 41 ASP N N 120.967 0.400 1 319 42 42 LYS H H 7.990 0.020 1 320 42 42 LYS HA H 3.967 0.020 1 321 42 42 LYS HB2 H 1.813 0.020 2 322 42 42 LYS HB3 H 1.813 0.020 2 323 42 42 LYS HG2 H 1.430 0.020 2 324 42 42 LYS HG3 H 1.430 0.020 2 325 42 42 LYS HD2 H 1.686 0.020 2 326 42 42 LYS HD3 H 1.686 0.020 2 327 42 42 LYS HE2 H 2.899 0.020 2 328 42 42 LYS HE3 H 2.899 0.020 2 329 42 42 LYS CA C 57.880 0.400 1 330 42 42 LYS CB C 31.440 0.400 1 331 42 42 LYS CG C 24.880 0.400 1 332 42 42 LYS CD C 28.550 0.400 1 333 42 42 LYS CE C 42.000 0.400 1 334 42 42 LYS N N 120.600 0.400 1 335 43 43 MET H H 8.844 0.020 1 336 43 43 MET HA H 3.957 0.020 1 337 43 43 MET HB2 H 2.088 0.020 2 338 43 43 MET HB3 H 2.070 0.020 2 339 43 43 MET CA C 55.600 0.400 1 340 43 43 MET CB C 33.950 0.400 1 341 43 43 MET N N 119.600 0.400 1 342 44 44 HIS H H 8.296 0.020 1 343 44 44 HIS HA H 4.408 0.020 1 344 44 44 HIS HB2 H 3.420 0.020 2 345 44 44 HIS HB3 H 3.420 0.020 2 346 44 44 HIS CA C 61.250 0.400 1 347 44 44 HIS CB C 28.045 0.400 1 348 44 44 HIS N N 115.981 0.400 1 349 45 45 GLU H H 8.399 0.020 1 350 45 45 GLU HA H 4.034 0.020 1 351 45 45 GLU HB2 H 2.123 0.020 2 352 45 45 GLU HB3 H 2.052 0.020 2 353 45 45 GLU HG2 H 2.343 0.020 2 354 45 45 GLU HG3 H 1.944 0.020 2 355 45 45 GLU CA C 59.580 0.400 1 356 45 45 GLU CB C 29.533 0.400 1 357 45 45 GLU CG C 36.110 0.400 1 358 45 45 GLU N N 122.501 0.400 1 359 46 46 PHE H H 8.320 0.020 1 360 46 46 PHE HA H 4.183 0.020 1 361 46 46 PHE HB2 H 3.024 0.020 2 362 46 46 PHE HB3 H 2.949 0.020 2 363 46 46 PHE HD1 H 7.225 0.020 3 364 46 46 PHE HD2 H 7.225 0.020 3 365 46 46 PHE CA C 61.689 0.400 1 366 46 46 PHE CB C 38.979 0.400 1 367 46 46 PHE CD2 C 131.317 0.400 1 368 46 46 PHE N N 118.451 0.400 1 369 47 47 SER H H 8.278 0.020 1 370 47 47 SER HA H 4.111 0.020 1 371 47 47 SER HB2 H 4.050 0.020 2 372 47 47 SER HB3 H 4.103 0.020 2 373 47 47 SER CA C 60.281 0.400 1 374 47 47 SER CB C 63.321 0.400 1 375 47 47 SER N N 114.878 0.400 1 376 48 48 GLU H H 7.651 0.020 1 377 48 48 GLU HA H 4.059 0.020 1 378 48 48 GLU HB2 H 2.113 0.020 2 379 48 48 GLU HB3 H 2.093 0.020 2 380 48 48 GLU HG2 H 2.430 0.020 2 381 48 48 GLU HG3 H 2.265 0.020 2 382 48 48 GLU CA C 58.641 0.400 1 383 48 48 GLU CB C 29.720 0.400 1 384 48 48 GLU CG C 36.110 0.400 1 385 48 48 GLU N N 118.579 0.400 1 386 49 49 LYS H H 7.281 0.020 1 387 49 49 LYS HA H 4.211 0.020 1 388 49 49 LYS HB2 H 1.968 0.020 2 389 49 49 LYS HB3 H 1.892 0.020 2 390 49 49 LYS HG2 H 1.593 0.020 2 391 49 49 LYS HG3 H 1.490 0.020 2 392 49 49 LYS HD2 H 1.569 0.020 2 393 49 49 LYS HD3 H 1.569 0.020 2 394 49 49 LYS HE2 H 3.024 0.020 2 395 49 49 LYS HE3 H 2.944 0.020 2 396 49 49 LYS CA C 57.580 0.400 1 397 49 49 LYS CB C 33.450 0.400 1 398 49 49 LYS CG C 25.456 0.400 1 399 49 49 LYS CD C 29.290 0.400 1 400 49 49 LYS CE C 38.648 0.400 1 401 49 49 LYS N N 116.048 0.400 1 402 50 50 GLN H H 7.930 0.020 1 403 50 50 GLN HA H 4.249 0.020 1 404 50 50 GLN HB2 H 2.003 0.020 2 405 50 50 GLN HB3 H 2.003 0.020 2 406 50 50 GLN HG2 H 2.204 0.020 2 407 50 50 GLN HG3 H 2.204 0.020 2 408 50 50 GLN CA C 55.610 0.400 1 409 50 50 GLN CB C 30.050 0.400 1 410 50 50 GLN CG C 34.038 0.400 1 411 50 50 GLN N N 117.953 0.400 1 412 51 51 PRO HA H 4.597 0.020 1 413 51 51 PRO HB2 H 2.421 0.020 2 414 51 51 PRO HB3 H 1.981 0.020 2 415 51 51 PRO HG2 H 2.035 0.020 2 416 51 51 PRO HG3 H 1.904 0.020 2 417 51 51 PRO HD2 H 3.619 0.020 2 418 51 51 PRO HD3 H 3.382 0.020 2 419 51 51 PRO CA C 63.600 0.400 1 420 51 51 PRO CB C 32.522 0.400 1 421 51 51 PRO CG C 27.139 0.400 1 422 51 51 PRO CD C 50.430 0.400 1 423 52 52 MET H H 8.558 0.020 1 424 52 52 MET HA H 4.513 0.020 1 425 52 52 MET HB2 H 2.223 0.020 2 426 52 52 MET HB3 H 2.116 0.020 2 427 52 52 MET HG2 H 2.681 0.020 2 428 52 52 MET HG3 H 2.475 0.020 2 429 52 52 MET CA C 55.505 0.400 1 430 52 52 MET CB C 30.920 0.400 1 431 52 52 MET CG C 33.030 0.400 1 432 52 52 MET N N 115.230 0.400 1 433 53 53 LEU H H 7.557 0.020 1 434 53 53 LEU HA H 4.252 0.020 1 435 53 53 LEU HB2 H 1.852 0.020 2 436 53 53 LEU HB3 H 1.414 0.020 2 437 53 53 LEU HG H 1.858 0.020 1 438 53 53 LEU HD1 H 0.847 0.020 2 439 53 53 LEU HD2 H 0.879 0.020 2 440 53 53 LEU CA C 55.690 0.400 1 441 53 53 LEU CB C 42.728 0.400 1 442 53 53 LEU CG C 26.810 0.400 1 443 53 53 LEU CD1 C 24.430 0.400 1 444 53 53 LEU CD2 C 26.779 0.400 1 445 53 53 LEU N N 120.540 0.400 1 446 54 54 ASP H H 7.941 0.020 1 447 54 54 ASP HA H 4.640 0.020 1 448 54 54 ASP HB2 H 3.023 0.020 2 449 54 54 ASP HB3 H 2.847 0.020 2 450 54 54 ASP CA C 52.280 0.400 1 451 54 54 ASP CB C 41.330 0.400 1 452 54 54 ASP N N 121.294 0.400 1 453 55 55 VAL H H 8.444 0.020 1 454 55 55 VAL HA H 4.277 0.020 1 455 55 55 VAL HB H 2.031 0.020 1 456 55 55 VAL CA C 62.510 0.400 1 457 55 55 VAL CB C 29.900 0.400 1 458 55 55 VAL N N 118.701 0.400 1 459 56 56 PRO HA H 3.981 0.020 1 460 56 56 PRO HB2 H 2.033 0.020 2 461 56 56 PRO HB3 H 2.033 0.020 2 462 56 56 PRO HG2 H 2.238 0.020 2 463 56 56 PRO HG3 H 1.832 0.020 2 464 56 56 PRO HD2 H 3.873 0.020 2 465 56 56 PRO HD3 H 3.603 0.020 2 466 56 56 PRO CA C 66.840 0.400 1 467 56 56 PRO CB C 30.875 0.400 1 468 56 56 PRO CG C 29.030 0.400 1 469 56 56 PRO CD C 49.201 0.400 1 470 57 57 LYS H H 7.224 0.020 1 471 57 57 LYS HA H 4.213 0.020 1 472 57 57 LYS HB2 H 1.952 0.020 2 473 57 57 LYS HB3 H 1.886 0.020 2 474 57 57 LYS HG2 H 1.430 0.020 2 475 57 57 LYS HG3 H 1.430 0.020 2 476 57 57 LYS HD2 H 1.562 0.020 2 477 57 57 LYS HD3 H 1.544 0.020 2 478 57 57 LYS HE2 H 2.908 0.020 2 479 57 57 LYS HE3 H 2.885 0.020 2 480 57 57 LYS CA C 60.027 0.400 1 481 57 57 LYS CB C 33.700 0.400 1 482 57 57 LYS CG C 24.895 0.400 1 483 57 57 LYS CD C 29.090 0.400 1 484 57 57 LYS CE C 42.210 0.400 1 485 57 57 LYS N N 114.335 0.400 1 486 58 58 LEU H H 8.369 0.020 1 487 58 58 LEU HA H 3.714 0.020 1 488 58 58 LEU HB2 H 1.564 0.020 2 489 58 58 LEU HB3 H 1.304 0.020 2 490 58 58 LEU HG H 1.328 0.020 1 491 58 58 LEU HD1 H 0.828 0.020 2 492 58 58 LEU HD2 H 0.607 0.020 2 493 58 58 LEU CA C 57.900 0.400 1 494 58 58 LEU CB C 42.966 0.400 1 495 58 58 LEU CG C 26.858 0.400 1 496 58 58 LEU CD1 C 23.010 0.400 1 497 58 58 LEU CD2 C 24.090 0.400 1 498 58 58 LEU N N 119.010 0.400 1 499 59 59 ALA H H 8.686 0.020 1 500 59 59 ALA HA H 3.720 0.020 1 501 59 59 ALA HB H 1.287 0.020 1 502 59 59 ALA CA C 55.510 0.400 1 503 59 59 ALA CB C 19.020 0.400 1 504 59 59 ALA N N 122.559 0.400 1 505 60 60 VAL H H 7.777 0.020 1 506 60 60 VAL HA H 3.251 0.020 1 507 60 60 VAL HB H 1.692 0.020 1 508 60 60 VAL HG1 H 0.818 0.020 2 509 60 60 VAL HG2 H 0.042 0.020 2 510 60 60 VAL CA C 67.397 0.400 1 511 60 60 VAL CB C 31.340 0.400 1 512 60 60 VAL CG1 C 23.229 0.400 1 513 60 60 VAL CG2 C 21.330 0.400 1 514 60 60 VAL N N 118.664 0.400 1 515 61 61 LEU H H 8.328 0.020 1 516 61 61 LEU HA H 3.553 0.020 1 517 61 61 LEU HB2 H 1.323 0.020 2 518 61 61 LEU HB3 H 0.821 0.020 2 519 61 61 LEU HG H 1.576 0.020 1 520 61 61 LEU HD1 H 1.589 0.020 2 521 61 61 LEU HD2 H 0.694 0.020 2 522 61 61 LEU CA C 58.150 0.400 1 523 61 61 LEU CB C 40.340 0.400 1 524 61 61 LEU CG C 27.390 0.400 1 525 61 61 LEU CD1 C 26.810 0.400 1 526 61 61 LEU CD2 C 23.027 0.400 1 527 61 61 LEU N N 118.415 0.400 1 528 62 62 THR H H 7.787 0.020 1 529 62 62 THR HA H 4.130 0.020 1 530 62 62 THR HB H 3.602 0.020 1 531 62 62 THR HG2 H 1.020 0.020 1 532 62 62 THR CA C 67.220 0.400 1 533 62 62 THR CB C 68.364 0.400 1 534 62 62 THR CG2 C 21.600 0.400 1 535 62 62 THR N N 117.416 0.400 1 536 63 63 ALA H H 8.175 0.020 1 537 63 63 ALA HA H 3.746 0.020 1 538 63 63 ALA HB H 1.408 0.020 1 539 63 63 ALA CA C 56.243 0.400 1 540 63 63 ALA CB C 17.121 0.400 1 541 63 63 ALA N N 124.319 0.400 1 542 64 64 VAL H H 8.422 0.020 1 543 64 64 VAL HA H 3.324 0.020 1 544 64 64 VAL HB H 2.132 0.020 1 545 64 64 VAL HG1 H 0.784 0.020 2 546 64 64 VAL HG2 H 0.971 0.020 2 547 64 64 VAL CA C 66.543 0.400 1 548 64 64 VAL CB C 31.340 0.400 1 549 64 64 VAL CG1 C 21.528 0.400 1 550 64 64 VAL CG2 C 24.681 0.400 1 551 64 64 VAL N N 116.756 0.400 1 552 65 65 GLN H H 7.924 0.020 1 553 65 65 GLN HA H 4.015 0.020 1 554 65 65 GLN HB2 H 2.304 0.020 2 555 65 65 GLN HB3 H 2.250 0.020 2 556 65 65 GLN HG2 H 2.415 0.020 2 557 65 65 GLN HG3 H 2.211 0.020 2 558 65 65 GLN CA C 59.290 0.400 1 559 65 65 GLN CB C 28.450 0.400 1 560 65 65 GLN CG C 33.780 0.400 1 561 65 65 GLN N N 120.091 0.400 1 562 66 66 ILE H H 8.441 0.020 1 563 66 66 ILE HA H 3.526 0.020 1 564 66 66 ILE HG2 H 0.811 0.020 1 565 66 66 ILE HD1 H 0.653 0.020 1 566 66 66 ILE CA C 65.305 0.400 1 567 66 66 ILE CG2 C 15.411 0.400 1 568 66 66 ILE CD1 C 10.590 0.400 1 569 66 66 ILE N N 118.358 0.400 1 570 67 67 ALA H H 8.947 0.020 1 571 67 67 ALA HA H 4.025 0.020 1 572 67 67 ALA HB H 1.568 0.020 1 573 67 67 ALA CA C 55.501 0.400 1 574 67 67 ALA CB C 19.668 0.400 1 575 67 67 ALA N N 121.518 0.400 1 576 68 68 SER H H 8.492 0.020 1 577 68 68 SER HA H 4.174 0.020 1 578 68 68 SER HB2 H 3.965 0.020 2 579 68 68 SER HB3 H 3.965 0.020 2 580 68 68 SER CA C 61.429 0.400 1 581 68 68 SER CB C 63.011 0.400 1 582 68 68 SER N N 112.523 0.400 1 583 69 69 GLU H H 7.579 0.020 1 584 69 69 GLU HA H 3.998 0.020 1 585 69 69 GLU HB2 H 2.044 0.020 2 586 69 69 GLU HB3 H 1.818 0.020 2 587 69 69 GLU HG2 H 2.530 0.020 2 588 69 69 GLU HG3 H 2.351 0.020 2 589 69 69 GLU CA C 59.181 0.400 1 590 69 69 GLU CB C 28.760 0.400 1 591 69 69 GLU CG C 36.110 0.400 1 592 69 69 GLU N N 117.397 0.400 1 593 70 70 TYR H H 8.635 0.020 1 594 70 70 TYR HA H 4.352 0.020 1 595 70 70 TYR HB2 H 3.175 0.020 2 596 70 70 TYR HB3 H 2.934 0.020 2 597 70 70 TYR HD1 H 6.909 0.020 3 598 70 70 TYR HD2 H 6.909 0.020 3 599 70 70 TYR HE1 H 6.871 0.020 3 600 70 70 TYR HE2 H 6.871 0.020 3 601 70 70 TYR CA C 60.530 0.400 1 602 70 70 TYR CB C 38.480 0.400 1 603 70 70 TYR CD2 C 132.225 0.400 1 604 70 70 TYR CE2 C 118.700 0.400 1 605 70 70 TYR N N 120.853 0.400 1 606 71 71 LEU H H 8.836 0.020 1 607 71 71 LEU HA H 3.554 0.020 1 608 71 71 LEU HB2 H 1.689 0.020 2 609 71 71 LEU HB3 H 1.423 0.020 2 610 71 71 LEU HD1 H 0.443 0.020 2 611 71 71 LEU HD2 H 0.342 0.020 2 612 71 71 LEU CA C 58.368 0.400 1 613 71 71 LEU CB C 40.564 0.400 1 614 71 71 LEU CD1 C 24.814 0.400 1 615 71 71 LEU CD2 C 22.014 0.400 1 616 71 71 LEU N N 119.400 0.400 1 617 72 72 LYS H H 7.957 0.020 1 618 72 72 LYS HA H 4.095 0.020 1 619 72 72 LYS HB2 H 1.828 0.020 2 620 72 72 LYS HB3 H 1.828 0.020 2 621 72 72 LYS HG2 H 1.289 0.020 2 622 72 72 LYS HG3 H 1.640 0.020 2 623 72 72 LYS HD2 H 1.464 0.020 2 624 72 72 LYS HD3 H 1.464 0.020 2 625 72 72 LYS HE2 H 2.990 0.020 2 626 72 72 LYS HE3 H 2.990 0.020 2 627 72 72 LYS CA C 59.780 0.400 1 628 72 72 LYS CB C 32.640 0.400 1 629 72 72 LYS CG C 24.990 0.400 1 630 72 72 LYS CD C 29.350 0.400 1 631 72 72 LYS CE C 42.104 0.400 1 632 72 72 LYS N N 119.127 0.400 1 633 73 73 LEU H H 8.033 0.020 1 634 73 73 LEU HA H 4.127 0.020 1 635 73 73 LEU HB3 H 1.714 0.020 2 636 73 73 LEU HG H 1.382 0.020 1 637 73 73 LEU HD1 H 0.825 0.020 2 638 73 73 LEU HD2 H 0.460 0.020 2 639 73 73 LEU CA C 57.340 0.400 1 640 73 73 LEU CB C 41.020 0.400 1 641 73 73 LEU CG C 26.810 0.400 1 642 73 73 LEU CD1 C 25.945 0.400 1 643 73 73 LEU CD2 C 22.120 0.400 1 644 73 73 LEU N N 122.487 0.400 1 645 74 74 LYS H H 8.750 0.020 1 646 74 74 LYS HA H 3.759 0.020 1 647 74 74 LYS HB2 H 1.655 0.020 2 648 74 74 LYS HB3 H 1.431 0.020 2 649 74 74 LYS HG2 H 1.200 0.020 2 650 74 74 LYS HG3 H 1.200 0.020 2 651 74 74 LYS HD2 H 1.352 0.020 2 652 74 74 LYS HD3 H 1.352 0.020 2 653 74 74 LYS HE2 H 2.796 0.020 2 654 74 74 LYS HE3 H 2.796 0.020 2 655 74 74 LYS CA C 60.700 0.400 1 656 74 74 LYS CB C 32.140 0.400 1 657 74 74 LYS CG C 24.910 0.400 1 658 74 74 LYS CD C 29.530 0.400 1 659 74 74 LYS CE C 41.660 0.400 1 660 74 74 LYS N N 120.309 0.400 1 661 75 75 GLU H H 7.274 0.020 1 662 75 75 GLU HA H 4.098 0.020 1 663 75 75 GLU HB2 H 2.134 0.020 2 664 75 75 GLU HB3 H 2.134 0.020 2 665 75 75 GLU HG2 H 2.379 0.020 2 666 75 75 GLU HG3 H 2.379 0.020 2 667 75 75 GLU CA C 59.330 0.400 1 668 75 75 GLU CB C 29.500 0.400 1 669 75 75 GLU CG C 36.110 0.400 1 670 75 75 GLU N N 118.296 0.400 1 671 76 76 GLU H H 7.756 0.020 1 672 76 76 GLU HA H 4.152 0.020 1 673 76 76 GLU HB2 H 2.146 0.020 2 674 76 76 GLU HB3 H 2.095 0.020 2 675 76 76 GLU HG2 H 2.390 0.020 2 676 76 76 GLU HG3 H 2.245 0.020 2 677 76 76 GLU CA C 59.082 0.400 1 678 76 76 GLU CB C 29.235 0.400 1 679 76 76 GLU CG C 36.135 0.400 1 680 76 76 GLU N N 120.788 0.400 1 681 77 77 TYR H H 9.401 0.020 1 682 77 77 TYR HA H 4.210 0.020 1 683 77 77 TYR HB2 H 3.267 0.020 2 684 77 77 TYR HB3 H 2.988 0.020 2 685 77 77 TYR HD1 H 7.085 0.020 3 686 77 77 TYR HD2 H 7.085 0.020 3 687 77 77 TYR HE1 H 6.755 0.020 3 688 77 77 TYR HE2 H 6.755 0.020 3 689 77 77 TYR CA C 61.704 0.400 1 690 77 77 TYR CB C 38.889 0.400 1 691 77 77 TYR CD2 C 132.859 0.400 1 692 77 77 TYR CE2 C 118.748 0.400 1 693 77 77 TYR N N 121.399 0.400 1 694 78 78 GLN H H 8.169 0.020 1 695 78 78 GLN HA H 3.784 0.020 1 696 78 78 GLN HB2 H 2.260 0.020 2 697 78 78 GLN HB3 H 2.157 0.020 2 698 78 78 GLN HG2 H 2.568 0.020 2 699 78 78 GLN HG3 H 2.495 0.020 2 700 78 78 GLN CA C 58.915 0.400 1 701 78 78 GLN CB C 27.880 0.400 1 702 78 78 GLN CG C 33.780 0.400 1 703 78 78 GLN N N 118.068 0.400 1 704 79 79 ARG H H 7.814 0.020 1 705 79 79 ARG HA H 4.045 0.020 1 706 79 79 ARG HB2 H 1.957 0.020 2 707 79 79 ARG HB3 H 2.104 0.020 2 708 79 79 ARG HG2 H 1.797 0.020 2 709 79 79 ARG HG3 H 1.630 0.020 2 710 79 79 ARG HD2 H 3.222 0.020 2 711 79 79 ARG HD3 H 3.241 0.020 2 712 79 79 ARG CA C 59.310 0.400 1 713 79 79 ARG CB C 30.220 0.400 1 714 79 79 ARG CG C 27.230 0.400 1 715 79 79 ARG CD C 43.160 0.400 1 716 79 79 ARG N N 118.446 0.400 1 717 80 80 LEU H H 7.989 0.020 1 718 80 80 LEU HA H 4.130 0.020 1 719 80 80 LEU HB2 H 1.745 0.020 2 720 80 80 LEU HB3 H 1.745 0.020 2 721 80 80 LEU HG H 1.542 0.020 1 722 80 80 LEU HD1 H 0.857 0.020 2 723 80 80 LEU HD2 H 0.671 0.020 2 724 80 80 LEU CA C 57.689 0.400 1 725 80 80 LEU CB C 41.670 0.400 1 726 80 80 LEU CG C 26.880 0.400 1 727 80 80 LEU CD1 C 24.498 0.400 1 728 80 80 LEU CD2 C 25.725 0.400 1 729 80 80 LEU N N 121.039 0.400 1 730 81 81 ARG H H 8.241 0.020 1 731 81 81 ARG HA H 3.717 0.020 1 732 81 81 ARG HB2 H 1.700 0.020 2 733 81 81 ARG HB3 H 1.559 0.020 2 734 81 81 ARG HG2 H 1.398 0.020 2 735 81 81 ARG HG3 H 1.319 0.020 2 736 81 81 ARG HD2 H 2.970 0.020 2 737 81 81 ARG HD3 H 2.926 0.020 2 738 81 81 ARG CA C 59.030 0.400 1 739 81 81 ARG CB C 29.500 0.400 1 740 81 81 ARG CG C 27.420 0.400 1 741 81 81 ARG CD C 43.290 0.400 1 742 81 81 ARG N N 117.498 0.400 1 743 82 82 GLU H H 7.671 0.020 1 744 82 82 GLU HA H 4.060 0.020 1 745 82 82 GLU HB2 H 2.111 0.020 2 746 82 82 GLU HB3 H 2.111 0.020 2 747 82 82 GLU HG2 H 2.474 0.020 2 748 82 82 GLU HG3 H 2.424 0.020 2 749 82 82 GLU CA C 58.205 0.400 1 750 82 82 GLU CB C 29.539 0.400 1 751 82 82 GLU CG C 36.392 0.400 1 752 82 82 GLU N N 117.300 0.400 1 753 83 83 GLN H H 7.745 0.020 1 754 83 83 GLN HA H 4.192 0.020 1 755 83 83 GLN HB2 H 2.231 0.020 2 756 83 83 GLN HB3 H 2.206 0.020 2 757 83 83 GLN HG2 H 2.518 0.020 2 758 83 83 GLN HG3 H 2.429 0.020 2 759 83 83 GLN CA C 56.940 0.400 1 760 83 83 GLN CB C 29.110 0.400 1 761 83 83 GLN CG C 33.939 0.400 1 762 83 83 GLN N N 117.205 0.400 1 763 84 84 LEU H H 7.500 0.020 1 764 84 84 LEU HA H 4.301 0.020 1 765 84 84 LEU HB2 H 1.639 0.020 2 766 84 84 LEU HB3 H 1.639 0.020 2 767 84 84 LEU HD1 H 0.826 0.020 2 768 84 84 LEU HD2 H 0.851 0.020 2 769 84 84 LEU CA C 55.180 0.400 1 770 84 84 LEU CB C 42.190 0.400 1 771 84 84 LEU CD1 C 25.650 0.400 1 772 84 84 LEU CD2 C 23.220 0.400 1 773 84 84 LEU N N 120.465 0.400 1 774 85 85 LYS H H 7.525 0.020 1 775 85 85 LYS HA H 4.063 0.020 1 776 85 85 LYS HB2 H 1.750 0.020 2 777 85 85 LYS HB3 H 1.820 0.020 2 778 85 85 LYS HG2 H 1.411 0.020 2 779 85 85 LYS HG3 H 1.411 0.020 2 780 85 85 LYS HD2 H 1.659 0.020 2 781 85 85 LYS HD3 H 1.659 0.020 2 782 85 85 LYS HE2 H 2.992 0.020 2 783 85 85 LYS HE3 H 2.992 0.020 2 784 85 85 LYS CA C 57.499 0.400 1 785 85 85 LYS CB C 33.640 0.400 1 786 85 85 LYS CG C 24.490 0.400 1 787 85 85 LYS CD C 26.760 0.400 1 788 85 85 LYS CE C 42.200 0.400 1 789 85 85 LYS N N 126.524 0.400 1 790 86 86 LYS HA H 4.170 0.020 1 791 86 86 LYS HB2 H 1.705 0.020 2 792 86 86 LYS HB3 H 1.705 0.020 2 793 86 86 LYS HG2 H 1.430 0.020 2 794 86 86 LYS HG3 H 1.430 0.020 2 795 86 86 LYS HD2 H 1.686 0.020 2 796 86 86 LYS HD3 H 1.686 0.020 2 797 86 86 LYS HE2 H 2.894 0.020 2 798 86 86 LYS HE3 H 2.894 0.020 2 799 86 86 LYS CA C 57.570 0.400 1 800 86 86 LYS CB C 33.900 0.400 1 801 86 86 LYS CG C 24.880 0.400 1 802 86 86 LYS CD C 29.000 0.400 1 803 86 86 LYS CE C 42.000 0.400 1 stop_ save_