data_16357 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of a dimeric protein of unknown function from Methanobacterium thermoautotrophicum, Northeast Structural Genomics Consortium Target TR5 ; _BMRB_accession_number 16357 _BMRB_flat_file_name bmr16357.str _Entry_type original _Submission_date 2009-06-17 _Accession_date 2009-06-17 _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 Swapna G.V.T. . . 2 Gunsalus K. . . 3 Huang Y. . . 4 Xiao R. . . 5 Everett J. K. . 6 Acton T. B. . 7 Montelione G. T. . 8 NESG NESG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 610 "13C chemical shifts" 434 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-07 original author . stop_ _Original_release_date 2009-07-07 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of a dimeric protein of unknown function from Methanobacterium thermoautotrophicum, Northeast Structural Genomics Consortium Target TR5' _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 Swapna S. . . 2 Gunsalus X. . . 3 Huang L. . . 4 Xiao G. . . 5 Everett K. . . 6 Acton A. B. . 7 Montelione G. T. . 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 . loop_ _Keyword 'Methanothermobacter thermautotrophicus' NESG O26567_METTH 'Protein Structure Initiative' PSI-2 TR5 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TR5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TR5 $TR5 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_TR5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TR5 _Molecular_mass 11927.964 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MVGRRPGGGLKDTKPVVVRL YPDEIEALKSRVPANTSMSA YIRRIILNHLEDEMVGRRPG GGLKDTKPVVVRLYPDEIEA LKSRVPANTSMSAYIRRIIL NHLEDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 VAL 3 3 GLY 4 4 ARG 5 5 ARG 6 6 PRO 7 7 GLY 8 8 GLY 9 9 GLY 10 10 LEU 11 11 LYS 12 12 ASP 13 13 THR 14 14 LYS 15 15 PRO 16 16 VAL 17 17 VAL 18 18 VAL 19 19 ARG 20 20 LEU 21 21 TYR 22 22 PRO 23 23 ASP 24 24 GLU 25 25 ILE 26 26 GLU 27 27 ALA 28 28 LEU 29 29 LYS 30 30 SER 31 31 ARG 32 32 VAL 33 33 PRO 34 34 ALA 35 35 ASN 36 36 THR 37 37 SER 38 38 MET 39 39 SER 40 40 ALA 41 41 TYR 42 42 ILE 43 43 ARG 44 44 ARG 45 45 ILE 46 46 ILE 47 47 LEU 48 48 ASN 49 49 HIS 50 50 LEU 51 51 GLU 52 52 ASP 53 53 GLU 54 201 MET 55 202 VAL 56 203 GLY 57 204 ARG 58 205 ARG 59 206 PRO 60 207 GLY 61 208 GLY 62 209 GLY 63 210 LEU 64 211 LYS 65 212 ASP 66 213 THR 67 214 LYS 68 215 PRO 69 216 VAL 70 217 VAL 71 218 VAL 72 219 ARG 73 220 LEU 74 221 TYR 75 222 PRO 76 223 ASP 77 224 GLU 78 225 ILE 79 226 GLU 80 227 ALA 81 228 LEU 82 229 LYS 83 230 SER 84 231 ARG 85 232 VAL 86 233 PRO 87 234 ALA 88 235 ASN 89 236 THR 90 237 SER 91 238 MET 92 239 SER 93 240 ALA 94 241 TYR 95 242 ILE 96 243 ARG 97 244 ARG 98 245 ILE 99 246 ILE 100 247 LEU 101 248 ASN 102 249 HIS 103 250 LEU 104 251 GLU 105 252 ASP 106 253 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KKE "Solution Nmr Structure Of A Dimeric Protein Of Unknown Function From Methanobacterium Thermoautotrophicum, Northeast Structural" 50.00 53 100.00 100.00 6.18e-28 DBJ BAM69652 "conserved hypothetical protein [Methanothermobacter sp. CaT2]" 50.00 53 98.11 100.00 2.28e-27 GB AAB84973 "unknown [Methanothermobacter thermautotrophicus str. Delta H]" 50.00 53 98.11 100.00 2.28e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $TR5 'Methanothermobacter thermoautotrophicum' 145262 Archaea . Methanothermobacter thermoautotrophicum MTH467 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $TR5 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' pET15b BL21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.4 mM TR5,25 mM Na2HPO4, 300 mM NaCl, 5% D2O, 1 x protease inhibitor (Roch). The His teg was removed by thrombin.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TR5 0.4 mM '[U-100% 13C; U-100% 15N]' Na2HPO4 25 mM 'natural abundance' NaCl 300 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.95 mM TR5,25 mM Na2HPO4, 300 mM NaCl, 5% D2O, 1 x protease inhibitor (Roch). The His teg was removed by thrombin.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TR5 0.95 mM '[U-10% 13C; U-100% 15N]' Na2HPO4 25 mM 'natural abundance' NaCl 300 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.95 mM TR5,25 mM Na2HPO4, 300 mM NaCl, 5% D2O, 1 x protease inhibitor (Roch). The His teg was removed by thrombin.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TR5 0.4 mM '[U-10% 13C; U-100% 15N] + unlabeled TR5 protein' Na2HPO4 25 mM 'natural abundance' NaCl 300 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . 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 Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D-_X-filtered_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D- X-filtered NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_HNOE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNOE' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1 and sample_2' save_ save_2D_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1 and sample_2' save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1' save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1' save_ save_3D_HBHA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1' save_ save_3D_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1' save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1' save_ save_3D_1H-13C_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1' save_ save_3D_1H-15N_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_1' save_ save_3D-_X-filtered_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D- X-filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_3' save_ save_2D_HNOE _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNOE' _BMRB_pulse_sequence_accession_number . _Details 'Data acquired using sample_2' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.300 . M pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.300 . M pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.300 . M pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Internal DSS was used to reference proton spectrum' 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0000 $citations $citations DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 $citations $citations 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_ _Software_label $AutoAssign stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNCO' '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 TR5 _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 1 1 MET HA H 4.562 0.05 1 2 1 1 MET HB2 H 2.060 0.05 2 3 1 1 MET HB3 H 2.147 0.05 2 4 1 1 MET HE H 2.166 0.05 1 5 1 1 MET HG2 H 2.53 0.05 2 6 1 1 MET HG3 H 2.61 0.05 2 7 1 1 MET C C 176.534 0.3 1 8 1 1 MET CA C 55.75 0.3 1 9 1 1 MET CB C 33.026 0.3 1 10 1 1 MET CE C 17.265 0.3 1 11 1 1 MET CG C 32.138 0.3 1 12 2 2 VAL H H 8.215 0.05 1 13 2 2 VAL HA H 4.189 0.05 1 14 2 2 VAL HB H 2.16 0.05 1 15 2 2 VAL HG1 H 1.037 0.05 2 16 2 2 VAL HG2 H 1.037 0.05 2 17 2 2 VAL C C 177.021 0.3 1 18 2 2 VAL CA C 62.709 0.3 1 19 2 2 VAL CB C 32.822 0.3 1 20 2 2 VAL CG1 C 21.0 0.3 2 21 2 2 VAL CG2 C 21.0 0.3 2 22 2 2 VAL N N 121.358 0.3 1 23 3 3 GLY H H 8.55 0.05 1 24 3 3 GLY HA2 H 4.051 0.05 2 25 3 3 GLY HA3 H 4.05 0.05 2 26 3 3 GLY CA C 45.39 0.3 1 27 3 3 GLY N N 112.524 0.3 1 28 4 4 ARG H H 8.159 0.05 1 29 4 4 ARG HA H 4.44 0.05 1 30 4 4 ARG HB2 H 1.900 0.05 2 31 4 4 ARG HB3 H 1.838 0.05 2 32 4 4 ARG HD2 H 3.224 0.05 2 33 4 4 ARG HD3 H 3.224 0.05 2 34 4 4 ARG HG2 H 1.665 0.05 2 35 4 4 ARG HG3 H 1.665 0.05 2 36 4 4 ARG C C 176.599 0.3 1 37 4 4 ARG CA C 55.82 0.3 1 38 4 4 ARG CB C 31.179 0.3 1 39 4 4 ARG CD C 43.419 0.3 1 40 4 4 ARG CG C 27.15 0.3 1 41 4 4 ARG N N 120.490 0.3 1 42 5 5 ARG H H 8.522 0.05 1 43 5 5 ARG HA H 4.594 0.05 1 44 5 5 ARG HB2 H 2.007 0.05 2 45 5 5 ARG HB3 H 2.081 0.05 2 46 5 5 ARG HD2 H 3.354 0.05 2 47 5 5 ARG CB C 29.728 0.3 1 48 5 5 ARG CD C 43.676 0.3 1 49 5 5 ARG CG C 26.489 0.3 1 50 5 5 ARG N N 123.728 0.3 1 51 6 6 PRO HA H 4.550 0.05 1 52 6 6 PRO HB2 H 2.054 0.05 2 53 6 6 PRO HB3 H 2.408 0.05 2 54 6 6 PRO HD2 H 4.330 0.05 2 55 6 6 PRO HD3 H 4.204 0.05 2 56 6 6 PRO HG2 H 2.05 0.05 2 57 6 6 PRO HG3 H 2.05 0.05 2 58 6 6 PRO C C 178.098 0.3 1 59 6 6 PRO CA C 63.632 0.3 1 60 6 6 PRO CB C 32.259 0.3 1 61 6 6 PRO CD C 50.879 0.3 1 62 6 6 PRO CG C 27.751 0.3 1 63 7 7 GLY H H 8.615 0.05 1 64 7 7 GLY HA2 H 4.09 0.05 2 65 7 7 GLY HA3 H 4.09 0.05 2 66 7 7 GLY C C 175.353 0.3 1 67 7 7 GLY CA C 45.26 0.3 1 68 7 7 GLY N N 109.847 0.3 1 69 8 8 GLY H H 8.382 0.05 1 70 8 8 GLY HA2 H 4.07 0.05 2 71 8 8 GLY HA3 H 4.13 0.05 2 72 8 8 GLY C C 175.236 0.3 1 73 8 8 GLY CA C 45.46 0.3 1 74 8 8 GLY N N 108.964 0.3 1 75 9 9 GLY H H 8.533 0.05 1 76 9 9 GLY HA2 H 4.03 0.05 2 77 9 9 GLY HA3 H 4.03 0.05 2 78 9 9 GLY CA C 45.5 0.3 1 79 9 9 GLY N N 109.175 0.3 1 80 10 10 LEU H H 8.328 0.05 1 81 10 10 LEU HA H 4.312 0.05 1 82 10 10 LEU HB2 H 1.762 0.05 2 83 10 10 LEU HB3 H 1.647 0.05 2 84 10 10 LEU HD1 H 0.98 0.05 2 85 10 10 LEU HD2 H 0.907 0.05 2 86 10 10 LEU HG H 1.712 0.05 1 87 10 10 LEU CA C 56.244 0.3 1 88 10 10 LEU CB C 42.353 0.3 1 89 10 10 LEU CD1 C 25.09 0.3 2 90 10 10 LEU CD2 C 23.3 0.3 2 91 10 10 LEU CG C 27.117 0.3 1 92 10 10 LEU N N 121.467 0.3 1 93 11 11 LYS H H 8.354 0.05 1 94 11 11 LYS HA H 4.415 0.05 1 95 11 11 LYS HB2 H 1.93 0.05 2 96 11 11 LYS HB3 H 1.99 0.05 2 97 11 11 LYS HD2 H 1.778 0.05 2 98 11 11 LYS HD3 H 1.778 0.05 2 99 11 11 LYS HE2 H 3.08 0.05 2 100 11 11 LYS HE3 H 3.080 0.05 2 101 11 11 LYS HG2 H 1.550 0.05 2 102 11 11 LYS HG3 H 1.550 0.05 2 103 11 11 LYS CA C 57.220 0.3 1 104 11 11 LYS CB C 32.929 0.3 1 105 11 11 LYS CD C 29.350 0.3 1 106 11 11 LYS CE C 42.421 0.3 1 107 11 11 LYS CG C 24.870 0.3 1 108 11 11 LYS N N 119.917 0.3 1 109 12 12 ASP H H 8.187 0.05 1 110 12 12 ASP HA H 4.85 0.05 1 111 12 12 ASP HB2 H 2.86 0.05 2 112 12 12 ASP HB3 H 3.01 0.05 2 113 12 12 ASP C C 176.436 0.3 1 114 12 12 ASP CA C 54.4 0.3 1 115 12 12 ASP CB C 41.82 0.3 1 116 12 12 ASP N N 118.931 0.3 1 117 13 13 THR H H 7.615 0.05 1 118 13 13 THR HA H 4.256 0.05 1 119 13 13 THR HB H 3.681 0.05 1 120 13 13 THR HG2 H 0.317 0.05 1 121 13 13 THR CA C 60.358 0.3 1 122 13 13 THR CB C 72.453 0.3 1 123 13 13 THR CG2 C 20.656 0.3 1 124 13 13 THR N N 107.789 0.3 1 125 14 14 LYS H H 9.064 0.05 1 126 14 14 LYS HA H 4.952 0.05 1 127 14 14 LYS HB2 H 1.909 0.05 2 128 14 14 LYS HB3 H 1.657 0.05 2 129 14 14 LYS HD2 H 1.780 0.05 2 130 14 14 LYS HD3 H 1.775 0.05 2 131 14 14 LYS HE2 H 3.119 0.05 2 132 14 14 LYS HE3 H 3.059 0.05 2 133 14 14 LYS HG2 H 1.563 0.05 2 134 14 14 LYS HG3 H 1.465 0.05 2 135 14 14 LYS CA C 52.486 0.3 1 136 14 14 LYS CB C 34.372 0.3 1 137 14 14 LYS CD C 29.114 0.3 1 138 14 14 LYS CE C 42.416 0.3 1 139 14 14 LYS CG C 24.732 0.3 1 140 14 14 LYS N N 119.891 0.3 1 141 15 15 PRO HB2 H 1.867 0.05 2 142 15 15 PRO HB3 H 1.932 0.05 2 143 15 15 PRO HD2 H 3.747 0.05 2 144 15 15 PRO HD3 H 3.861 0.05 2 145 15 15 PRO HG2 H 2.325 0.05 2 146 15 15 PRO HG3 H 2.130 0.05 2 147 15 15 PRO C C 177.155 0.3 1 148 15 15 PRO CA C 62.351 0.3 1 149 15 15 PRO CB C 33.036 0.3 1 150 15 15 PRO CD C 50.446 0.3 1 151 15 15 PRO CG C 26.933 0.3 1 152 16 16 VAL H H 9.112 0.05 1 153 16 16 VAL HA H 4.29 0.05 1 154 16 16 VAL HB H 2.054 0.05 1 155 16 16 VAL HG1 H 0.902 0.05 2 156 16 16 VAL HG2 H 0.865 0.05 2 157 16 16 VAL C C 174.696 0.3 1 158 16 16 VAL CA C 61.845 0.3 1 159 16 16 VAL CB C 34.265 0.3 1 160 16 16 VAL CG1 C 21.088 0.3 2 161 16 16 VAL CG2 C 21.156 0.3 2 162 16 16 VAL N N 124.670 0.3 1 163 17 17 VAL H H 8.338 0.05 1 164 17 17 VAL HA H 4.496 0.05 1 165 17 17 VAL HB H 1.994 0.05 1 166 17 17 VAL HG1 H 0.830 0.05 2 167 17 17 VAL HG2 H 0.990 0.05 2 168 17 17 VAL C C 175.975 0.3 1 169 17 17 VAL CA C 62.616 0.3 1 170 17 17 VAL CB C 32.841 0.3 1 171 17 17 VAL CG1 C 22.008 0.3 2 172 17 17 VAL CG2 C 21.976 0.3 2 173 17 17 VAL N N 125.650 0.3 1 174 18 18 VAL H H 9.187 0.05 1 175 18 18 VAL HA H 4.480 0.05 1 176 18 18 VAL HB H 1.949 0.05 1 177 18 18 VAL HG1 H 0.926 0.05 2 178 18 18 VAL HG2 H 0.985 0.05 2 179 18 18 VAL C C 174.240 0.3 1 180 18 18 VAL CA C 59.832 0.3 1 181 18 18 VAL CB C 34.369 0.3 1 182 18 18 VAL CG1 C 20.135 0.3 2 183 18 18 VAL CG2 C 21.961 0.3 2 184 18 18 VAL N N 127.579 0.3 1 185 19 19 ARG H H 8.173 0.05 1 186 19 19 ARG HA H 4.703 0.05 1 187 19 19 ARG HB2 H 1.912 0.05 2 188 19 19 ARG HB3 H 1.797 0.05 2 189 19 19 ARG HD2 H 3.147 0.05 2 190 19 19 ARG HG2 H 1.718 0.05 2 191 19 19 ARG HG3 H 1.718 0.05 2 192 19 19 ARG C C 175.687 0.3 1 193 19 19 ARG CA C 54.233 0.3 1 194 19 19 ARG CB C 30.359 0.3 1 195 19 19 ARG CD C 43.500 0.3 1 196 19 19 ARG CG C 26.91 0.3 1 197 19 19 ARG N N 125.708 0.3 1 198 20 20 LEU H H 8.255 0.05 1 199 20 20 LEU HB2 H 1.629 0.05 2 200 20 20 LEU HB3 H 1.916 0.05 2 201 20 20 LEU HD1 H 1.010 0.05 2 202 20 20 LEU HD2 H 0.845 0.05 2 203 20 20 LEU C C 176.680 0.3 1 204 20 20 LEU CA C 52.960 0.3 1 205 20 20 LEU CB C 46.560 0.3 1 206 20 20 LEU CD1 C 23.286 0.3 2 207 20 20 LEU CD2 C 26.138 0.3 2 208 20 20 LEU N N 122.019 0.3 1 209 21 21 TYR H H 8.915 0.05 1 210 21 21 TYR HA H 4.65 0.05 1 211 21 21 TYR HB2 H 3.406 0.05 2 212 21 21 TYR HB3 H 2.604 0.05 2 213 21 21 TYR HD1 H 7.432 0.05 3 214 21 21 TYR HD2 H 7.432 0.05 3 215 21 21 TYR HE1 H 6.82 0.05 3 216 21 21 TYR HE2 H 6.82 0.05 3 217 21 21 TYR CA C 58.93 0.3 1 218 21 21 TYR CB C 37.2 0.3 1 219 21 21 TYR CD1 C 133.4 0.3 3 220 21 21 TYR CD2 C 133.4 0.3 3 221 21 21 TYR CE1 C 118.3 0.3 3 222 21 21 TYR CE2 C 118.3 0.3 3 223 21 21 TYR N N 120.637 0.3 1 224 22 22 PRO HA H 4.295 0.05 1 225 22 22 PRO HB2 H 2.479 0.05 2 226 22 22 PRO HB3 H 2.05 0.05 2 227 22 22 PRO HD2 H 3.747 0.05 2 228 22 22 PRO HD3 H 3.945 0.05 2 229 22 22 PRO HG2 H 2.527 0.05 2 230 22 22 PRO HG3 H 2.117 0.05 2 231 22 22 PRO C C 178.823 0.3 1 232 22 22 PRO CA C 67.002 0.3 1 233 22 22 PRO CB C 32.334 0.3 1 234 22 22 PRO CD C 51.15 0.3 1 235 22 22 PRO CG C 28.589 0.3 1 236 23 23 ASP H H 9.15 0.05 1 237 23 23 ASP HA H 4.50 0.05 1 238 23 23 ASP HB2 H 2.86 0.05 2 239 23 23 ASP HB3 H 2.723 0.05 2 240 23 23 ASP C C 179.364 0.3 1 241 23 23 ASP CA C 56.871 0.3 1 242 23 23 ASP CB C 39.34 0.3 1 243 23 23 ASP N N 114.907 0.3 1 244 24 24 GLU H H 7.515 0.05 1 245 24 24 GLU HA H 4.11 0.05 1 246 24 24 GLU HB2 H 1.87 0.05 2 247 24 24 GLU HB3 H 1.84 0.05 2 248 24 24 GLU HG2 H 2.42 0.05 2 249 24 24 GLU HG3 H 2.42 0.05 2 250 24 24 GLU C C 176.638 0.3 1 251 24 24 GLU CA C 58.5 0.3 1 252 24 24 GLU CB C 29.4 0.3 1 253 24 24 GLU CG C 36.88 0.3 1 254 24 24 GLU N N 123.513 0.3 1 255 25 25 ILE H H 7.85 0.05 1 256 25 25 ILE HA H 3.605 0.05 1 257 25 25 ILE HB H 2.071 0.05 1 258 25 25 ILE HD1 H 0.85 0.05 1 259 25 25 ILE HG12 H 1.796 0.05 2 260 25 25 ILE HG13 H 0.859 0.05 2 261 25 25 ILE HG2 H 0.98 0.05 1 262 25 25 ILE C C 178.317 0.3 1 263 25 25 ILE CA C 66.024 0.3 1 264 25 25 ILE CB C 37.613 0.3 1 265 25 25 ILE CD1 C 13.64 0.3 1 266 25 25 ILE CG1 C 30.95 0.3 1 267 25 25 ILE CG2 C 17.32 0.3 1 268 25 25 ILE N N 119.2 0.3 1 269 26 26 GLU H H 8.07 0.05 1 270 26 26 GLU HA H 4.056 0.05 1 271 26 26 GLU HB2 H 2.165 0.05 2 272 26 26 GLU HB3 H 2.167 0.05 2 273 26 26 GLU HG2 H 2.457 0.05 2 274 26 26 GLU HG3 H 2.457 0.05 2 275 26 26 GLU C C 179.616 0.3 1 276 26 26 GLU CA C 59.550 0.3 1 277 26 26 GLU CB C 29.411 0.3 1 278 26 26 GLU CG C 36.011 0.3 1 279 26 26 GLU N N 118.181 0.3 1 280 27 27 ALA H H 7.77 0.05 1 281 27 27 ALA HA H 4.26 0.05 1 282 27 27 ALA HB H 1.656 0.05 1 283 27 27 ALA CA C 55.27 0.3 1 284 27 27 ALA CB C 18.527 0.3 1 285 27 27 ALA N N 121.839 0.3 1 286 28 28 LEU H H 8.39 0.05 1 287 28 28 LEU HA H 4.126 0.05 1 288 28 28 LEU HB2 H 1.958 0.05 2 289 28 28 LEU HB3 H 1.817 0.05 2 290 28 28 LEU HD1 H 1.031 0.05 2 291 28 28 LEU HD2 H 1.093 0.05 2 292 28 28 LEU HG H 1.771 0.05 1 293 28 28 LEU C C 179.223 0.3 1 294 28 28 LEU CA C 58.251 0.3 1 295 28 28 LEU CB C 42.454 0.3 1 296 28 28 LEU CD1 C 25.302 0.3 1 297 28 28 LEU CD2 C 24.676 0.3 1 298 28 28 LEU CG C 27.2 0.3 1 299 28 28 LEU N N 120.403 0.3 1 300 29 29 LYS H H 8.895 0.05 1 301 29 29 LYS HA H 3.858 0.05 1 302 29 29 LYS HB2 H 1.994 0.05 2 303 29 29 LYS HB3 H 1.994 0.05 2 304 29 29 LYS HD2 H 1.785 0.05 2 305 29 29 LYS HD3 H 1.745 0.05 2 306 29 29 LYS HE2 H 2.985 0.05 2 307 29 29 LYS HE3 H 3.073 0.05 2 308 29 29 LYS HG2 H 1.519 0.05 2 309 29 29 LYS HG3 H 1.754 0.05 2 310 29 29 LYS C C 179.540 0.3 1 311 29 29 LYS CA C 60.333 0.3 1 312 29 29 LYS CB C 32.712 0.3 1 313 29 29 LYS CD C 29.875 0.3 1 314 29 29 LYS CE C 42.050 0.3 1 315 29 29 LYS CG C 26.135 0.3 1 316 29 29 LYS N N 118.430 0.3 1 317 30 30 SER H H 7.558 0.05 1 318 30 30 SER HA H 4.383 0.05 1 319 30 30 SER HB2 H 4.110 0.05 2 320 30 30 SER HB3 H 4.110 0.05 2 321 30 30 SER CA C 60.922 0.3 1 322 30 30 SER CB C 63.599 0.3 1 323 30 30 SER N N 111.985 0.3 1 324 31 31 ARG H H 7.763 0.05 1 325 31 31 ARG HA H 4.417 0.05 1 326 31 31 ARG HB2 H 1.925 0.05 2 327 31 31 ARG HB3 H 2.285 0.05 2 328 31 31 ARG HD2 H 3.209 0.05 2 329 31 31 ARG HD3 H 3.301 0.05 2 330 31 31 ARG HG2 H 1.829 0.05 2 331 31 31 ARG HG3 H 1.829 0.05 2 332 31 31 ARG CA C 55.41 0.3 1 333 31 31 ARG CB C 31.352 0.3 1 334 31 31 ARG CD C 43.052 0.3 1 335 31 31 ARG CG C 27.2 0.3 1 336 31 31 ARG N N 119.557 0.3 1 337 32 32 VAL H H 7.034 0.05 1 338 32 32 VAL HA H 3.280 0.05 1 339 32 32 VAL HB H 1.97 0.05 1 340 32 32 VAL HG1 H 0.867 0.05 2 341 32 32 VAL HG2 H 0.812 0.05 2 342 32 32 VAL CA C 61.133 0.3 1 343 32 32 VAL CB C 32.467 0.3 1 344 32 32 VAL CG1 C 21.79 0.3 2 345 32 32 VAL CG2 C 22.01 0.3 2 346 32 32 VAL N N 121.674 0.3 1 347 33 33 PRO HA H 4.512 0.05 1 348 33 33 PRO HB2 H 2.488 0.05 2 349 33 33 PRO HB3 H 2.081 0.05 2 350 33 33 PRO HD2 H 4.053 0.05 2 351 33 33 PRO HD3 H 3.346 0.05 2 352 33 33 PRO HG2 H 2.11 0.05 2 353 33 33 PRO HG3 H 2.228 0.05 2 354 33 33 PRO CA C 62.841 0.3 1 355 33 33 PRO CB C 32.622 0.3 1 356 33 33 PRO CD C 51.690 0.3 1 357 33 33 PRO CG C 27.506 0.3 1 358 34 34 ALA H H 8.436 0.05 1 359 34 34 ALA HA H 4.227 0.05 1 360 34 34 ALA HB H 1.490 0.05 1 361 34 34 ALA C C 179.218 0.3 1 362 34 34 ALA CA C 53.93 0.3 1 363 34 34 ALA CB C 18.533 0.3 1 364 34 34 ALA N N 121.917 0.3 1 365 35 35 ASN H H 8.684 0.05 1 366 35 35 ASN HA H 4.594 0.05 1 367 35 35 ASN HB2 H 3.005 0.05 2 368 35 35 ASN HB3 H 3.12 0.05 2 369 35 35 ASN HD21 H 6.966 0.05 2 370 35 35 ASN HD22 H 7.685 0.05 2 371 35 35 ASN C C 174.797 0.3 1 372 35 35 ASN CA C 54.245 0.3 1 373 35 35 ASN CB C 37.830 0.3 1 374 35 35 ASN N N 114.379 0.3 1 375 35 35 ASN ND2 N 113.1 0.3 1 376 36 36 THR H H 7.730 0.05 1 377 36 36 THR HA H 4.635 0.05 1 378 36 36 THR HB H 4.121 0.05 1 379 36 36 THR HG2 H 1.469 0.05 1 380 36 36 THR CA C 61.487 0.3 1 381 36 36 THR CB C 71.101 0.3 1 382 36 36 THR CG2 C 20.573 0.3 1 383 36 36 THR N N 114.490 0.3 1 384 37 37 SER H H 8.622 0.05 1 385 37 37 SER HA H 4.664 0.05 1 386 37 37 SER HB2 H 4.476 0.05 2 387 37 37 SER HB3 H 4.141 0.05 2 388 37 37 SER CA C 56.974 0.3 1 389 37 37 SER CB C 65.755 0.3 1 390 37 37 SER N N 119.067 0.3 1 391 38 38 MET H H 9.125 0.05 1 392 38 38 MET HA H 4.235 0.05 1 393 38 38 MET HB2 H 2.21 0.05 2 394 38 38 MET HB3 H 2.589 0.05 2 395 38 38 MET HE H 2.233 0.05 1 396 38 38 MET C C 178.508 0.3 1 397 38 38 MET CA C 59.967 0.3 1 398 38 38 MET CB C 32.376 0.3 1 399 38 38 MET CE C 16.866 0.3 1 400 38 38 MET N N 122.400 0.3 1 401 39 39 SER H H 8.626 0.05 1 402 39 39 SER HA H 4.18 0.05 1 403 39 39 SER HB2 H 4.212 0.05 2 404 39 39 SER HB3 H 4.076 0.05 2 405 39 39 SER C C 177.583 0.3 1 406 39 39 SER CA C 62.0 0.3 1 407 39 39 SER CB C 63.51 0.3 1 408 39 39 SER N N 112.404 0.3 1 409 40 40 ALA H H 8.134 0.05 1 410 40 40 ALA HA H 4.289 0.05 1 411 40 40 ALA HB H 1.700 0.05 1 412 40 40 ALA CA C 55.240 0.3 1 413 40 40 ALA CB C 18.761 0.3 1 414 40 40 ALA N N 122.445 0.3 1 415 41 41 TYR H H 8.480 0.05 1 416 41 41 TYR HA H 4.29 0.05 1 417 41 41 TYR HB2 H 3.251 0.05 2 418 41 41 TYR HB3 H 3.250 0.05 2 419 41 41 TYR HD1 H 6.99 0.05 3 420 41 41 TYR HD2 H 6.99 0.05 3 421 41 41 TYR HE1 H 6.798 0.05 3 422 41 41 TYR HE2 H 6.798 0.05 3 423 41 41 TYR C C 177.802 0.3 1 424 41 41 TYR CA C 62.030 0.3 1 425 41 41 TYR CB C 39.893 0.3 1 426 41 41 TYR CD1 C 132.7 0.3 3 427 41 41 TYR CD2 C 132.7 0.3 3 428 41 41 TYR CE1 C 119.0 0.3 3 429 41 41 TYR CE2 C 119.0 0.3 3 430 41 41 TYR N N 121.110 0.3 1 431 42 42 ILE H H 8.726 0.05 1 432 42 42 ILE HA H 3.501 0.05 1 433 42 42 ILE HB H 1.950 0.05 1 434 42 42 ILE HD1 H 0.803 0.05 1 435 42 42 ILE HG12 H 2.227 0.05 2 436 42 42 ILE HG13 H 0.808 0.05 2 437 42 42 ILE HG2 H 0.875 0.05 1 438 42 42 ILE C C 178.148 0.3 1 439 42 42 ILE CA C 66.02 0.3 1 440 42 42 ILE CB C 37.624 0.3 1 441 42 42 ILE CD1 C 14.07 0.3 1 442 42 42 ILE CG1 C 29.985 0.3 1 443 42 42 ILE CG2 C 18.327 0.3 1 444 42 42 ILE N N 118.174 0.3 1 445 43 43 ARG H H 8.52 0.05 1 446 43 43 ARG HA H 3.77 0.05 1 447 43 43 ARG HB2 H 1.746 0.05 2 448 43 43 ARG HB3 H 2.11 0.05 2 449 43 43 ARG HG2 H 1.716 0.05 2 450 43 43 ARG HG3 H 1.716 0.05 2 451 43 43 ARG C C 177.081 0.3 1 452 43 43 ARG CA C 60.97 0.3 1 453 43 43 ARG CB C 28.36 0.3 1 454 43 43 ARG CD C 43.059 0.3 1 455 43 43 ARG N N 120.141 0.3 1 456 44 44 ARG H H 7.668 0.05 1 457 44 44 ARG HA H 3.956 0.05 1 458 44 44 ARG HB2 H 2.06 0.05 2 459 44 44 ARG HB3 H 1.98 0.05 2 460 44 44 ARG HD2 H 3.245 0.05 2 461 44 44 ARG HD3 H 3.35 0.05 2 462 44 44 ARG HG2 H 1.762 0.05 2 463 44 44 ARG HG3 H 1.762 0.05 2 464 44 44 ARG C C 178.607 0.3 1 465 44 44 ARG CA C 59.609 0.3 1 466 44 44 ARG CB C 29.760 0.3 1 467 44 44 ARG CD C 43.787 0.3 1 468 44 44 ARG CG C 26.530 0.3 1 469 44 44 ARG N N 118.718 0.3 1 470 45 45 ILE H H 7.693 0.05 1 471 45 45 ILE HA H 3.612 0.05 1 472 45 45 ILE HB H 1.884 0.05 1 473 45 45 ILE HD1 H 0.388 0.05 1 474 45 45 ILE HG12 H 1.156 0.05 2 475 45 45 ILE HG13 H 0.398 0.05 2 476 45 45 ILE HG2 H 0.576 0.05 1 477 45 45 ILE C C 175.056 0.3 1 478 45 45 ILE CA C 65.095 0.3 1 479 45 45 ILE CB C 37.634 0.3 1 480 45 45 ILE CD1 C 13.836 0.3 1 481 45 45 ILE CG1 C 27.38 0.3 1 482 45 45 ILE CG2 C 17.699 0.3 1 483 45 45 ILE N N 118.487 0.3 1 484 46 46 ILE H H 8.405 0.05 1 485 46 46 ILE HA H 3.625 0.05 1 486 46 46 ILE HB H 2.196 0.05 1 487 46 46 ILE HD1 H 0.925 0.05 1 488 46 46 ILE HG12 H 1.943 0.05 2 489 46 46 ILE HG13 H 0.931 0.05 2 490 46 46 ILE HG2 H 0.993 0.05 1 491 46 46 ILE C C 178.004 0.3 1 492 46 46 ILE CA C 66.129 0.3 1 493 46 46 ILE CB C 38.012 0.3 1 494 46 46 ILE CD1 C 15.948 0.3 1 495 46 46 ILE CG1 C 29.426 0.3 1 496 46 46 ILE CG2 C 17.660 0.3 1 497 46 46 ILE N N 122.0 0.3 1 498 47 47 LEU H H 8.935 0.05 1 499 47 47 LEU HA H 4.054 0.05 1 500 47 47 LEU HB2 H 1.56 0.05 2 501 47 47 LEU HB3 H 1.929 0.05 2 502 47 47 LEU HD1 H 0.937 0.05 2 503 47 47 LEU HD2 H 0.948 0.05 2 504 47 47 LEU HG H 2.009 0.05 1 505 47 47 LEU C C 180.461 0.3 1 506 47 47 LEU CA C 58.596 0.3 1 507 47 47 LEU CB C 40.633 0.3 1 508 47 47 LEU CD1 C 24.895 0.3 2 509 47 47 LEU CD2 C 21.560 0.3 2 510 47 47 LEU CG C 26.917 0.3 1 511 47 47 LEU N N 120.336 0.3 1 512 48 48 ASN H H 8.34 0.05 1 513 48 48 ASN HA H 4.524 0.05 1 514 48 48 ASN HB2 H 2.912 0.05 2 515 48 48 ASN HB3 H 2.95 0.05 2 516 48 48 ASN HD21 H 6.915 0.05 2 517 48 48 ASN HD22 H 7.787 0.05 2 518 48 48 ASN C C 178.720 0.3 1 519 48 48 ASN CA C 56.083 0.3 1 520 48 48 ASN CB C 38.129 0.3 1 521 48 48 ASN N N 117.516 0.3 1 522 48 48 ASN ND2 N 111.00 0.3 1 523 49 49 HIS H H 7.85 0.05 1 524 49 49 HIS HA H 4.544 0.05 1 525 49 49 HIS HB2 H 3.218 0.05 2 526 49 49 HIS HB3 H 3.714 0.05 2 527 49 49 HIS HD2 H 6.727 0.05 1 528 49 49 HIS C C 177.294 0.3 1 529 49 49 HIS CA C 59.101 0.3 1 530 49 49 HIS CB C 29.310 0.3 1 531 49 49 HIS CD2 C 123.4 0.3 1 532 49 49 HIS N N 119.315 0.3 1 533 50 50 LEU H H 8.196 0.05 1 534 50 50 LEU HA H 4.055 0.05 1 535 50 50 LEU HB2 H 1.617 0.05 2 536 50 50 LEU HB3 H 2.069 0.05 2 537 50 50 LEU HD1 H 0.89 0.05 2 538 50 50 LEU HD2 H 1.000 0.05 2 539 50 50 LEU C C 178.471 0.3 1 540 50 50 LEU CA C 56.577 0.3 1 541 50 50 LEU CB C 42.060 0.3 1 542 50 50 LEU CD1 C 22.47 0.3 2 543 50 50 LEU CD2 C 25.659 0.3 2 544 50 50 LEU N N 117.173 0.3 1 545 51 51 GLU H H 7.75 0.05 1 546 51 51 GLU HA H 4.312 0.05 1 547 51 51 GLU HB2 H 2.204 0.05 2 548 51 51 GLU HB3 H 2.139 0.05 2 549 51 51 GLU HG2 H 2.396 0.05 2 550 51 51 GLU HG3 H 2.53 0.05 2 551 51 51 GLU CA C 57.23 0.3 1 552 51 51 GLU CB C 30.26 0.3 1 553 51 51 GLU CG C 36.32 0.3 1 554 51 51 GLU N N 117.196 0.3 1 555 52 52 ASP H H 7.827 0.05 1 556 52 52 ASP HA H 4.658 0.05 1 557 52 52 ASP HB2 H 2.77 0.05 2 558 52 52 ASP HB3 H 2.88 0.05 2 559 52 52 ASP C C 175.828 0.3 1 560 52 52 ASP CA C 54.871 0.3 1 561 52 52 ASP CB C 41.57 0.3 1 562 52 52 ASP N N 120.128 0.3 1 563 53 53 GLU H H 7.919 0.05 1 564 53 53 GLU HA H 4.22 0.05 1 565 53 53 GLU HB2 H 1.969 0.05 2 566 53 53 GLU HB3 H 2.118 0.05 2 567 53 53 GLU HG2 H 2.306 0.05 2 568 53 53 GLU HG3 H 2.306 0.05 2 569 53 53 GLU CA C 58.02 0.3 1 570 53 53 GLU CB C 31.43 0.3 1 571 53 53 GLU CG C 36.72 0.3 1 572 53 53 GLU N N 125.725 0.3 1 573 201 54 MET HA H 4.562 0.05 1 574 201 54 MET HB2 H 2.060 0.05 2 575 201 54 MET HB3 H 2.147 0.05 2 576 201 54 MET HE H 2.166 0.05 1 577 201 54 MET HG2 H 2.53 0.05 2 578 201 54 MET HG3 H 2.61 0.05 2 579 201 54 MET C C 176.534 0.3 1 580 201 54 MET CA C 55.75 0.3 1 581 201 54 MET CB C 33.026 0.3 1 582 201 54 MET CE C 17.265 0.3 1 583 201 54 MET CG C 32.138 0.3 1 584 202 55 VAL H H 8.215 0.05 1 585 202 55 VAL HA H 4.189 0.05 1 586 202 55 VAL HB H 2.16 0.05 1 587 202 55 VAL HG1 H 1.037 0.05 2 588 202 55 VAL HG2 H 1.037 0.05 2 589 202 55 VAL C C 177.021 0.3 1 590 202 55 VAL CA C 62.709 0.3 1 591 202 55 VAL CB C 32.822 0.3 1 592 202 55 VAL CG1 C 21.0 0.3 2 593 202 55 VAL CG2 C 21.0 0.3 2 594 202 55 VAL N N 121.358 0.3 1 595 203 56 GLY H H 8.55 0.05 1 596 203 56 GLY HA2 H 4.051 0.05 2 597 203 56 GLY HA3 H 4.05 0.05 2 598 203 56 GLY CA C 45.39 0.3 1 599 203 56 GLY N N 112.524 0.3 1 600 204 57 ARG H H 8.159 0.05 1 601 204 57 ARG HA H 4.44 0.05 1 602 204 57 ARG HB2 H 1.900 0.05 2 603 204 57 ARG HB3 H 1.838 0.05 2 604 204 57 ARG HD2 H 3.224 0.05 2 605 204 57 ARG HD3 H 3.224 0.05 2 606 204 57 ARG HG2 H 1.665 0.05 2 607 204 57 ARG HG3 H 1.665 0.05 2 608 204 57 ARG C C 176.599 0.3 1 609 204 57 ARG CA C 55.82 0.3 1 610 204 57 ARG CB C 31.179 0.3 1 611 204 57 ARG CD C 43.419 0.3 1 612 204 57 ARG CG C 27.15 0.3 1 613 204 57 ARG N N 120.490 0.3 1 614 205 58 ARG H H 8.522 0.05 1 615 205 58 ARG HA H 4.594 0.05 1 616 205 58 ARG HB2 H 2.007 0.05 2 617 205 58 ARG HB3 H 2.081 0.05 2 618 205 58 ARG HD2 H 3.354 0.05 2 619 205 58 ARG CB C 29.728 0.3 1 620 205 58 ARG CD C 43.676 0.3 1 621 205 58 ARG CG C 26.489 0.3 1 622 205 58 ARG N N 123.728 0.3 1 623 206 59 PRO HA H 4.550 0.05 1 624 206 59 PRO HB2 H 2.054 0.05 2 625 206 59 PRO HB3 H 2.408 0.05 2 626 206 59 PRO HD2 H 4.330 0.05 2 627 206 59 PRO HD3 H 4.204 0.05 2 628 206 59 PRO HG2 H 2.05 0.05 2 629 206 59 PRO HG3 H 2.05 0.05 2 630 206 59 PRO C C 178.098 0.3 1 631 206 59 PRO CA C 63.632 0.3 1 632 206 59 PRO CB C 32.259 0.3 1 633 206 59 PRO CD C 50.879 0.3 1 634 206 59 PRO CG C 27.751 0.3 1 635 207 60 GLY H H 8.615 0.05 1 636 207 60 GLY HA2 H 4.09 0.05 2 637 207 60 GLY HA3 H 4.09 0.05 2 638 207 60 GLY C C 175.353 0.3 1 639 207 60 GLY CA C 45.26 0.3 1 640 207 60 GLY N N 109.847 0.3 1 641 208 61 GLY H H 8.382 0.05 1 642 208 61 GLY HA2 H 4.07 0.05 2 643 208 61 GLY HA3 H 4.13 0.05 2 644 208 61 GLY C C 175.236 0.3 1 645 208 61 GLY CA C 45.46 0.3 1 646 208 61 GLY N N 108.964 0.3 1 647 209 62 GLY H H 8.533 0.05 1 648 209 62 GLY HA2 H 4.03 0.05 2 649 209 62 GLY HA3 H 4.03 0.05 2 650 209 62 GLY CA C 45.5 0.3 1 651 209 62 GLY N N 109.175 0.3 1 652 210 63 LEU H H 8.328 0.05 1 653 210 63 LEU HA H 4.312 0.05 1 654 210 63 LEU HB2 H 1.762 0.05 2 655 210 63 LEU HB3 H 1.647 0.05 2 656 210 63 LEU HD1 H 0.98 0.05 2 657 210 63 LEU HD2 H 0.907 0.05 2 658 210 63 LEU HG H 1.712 0.05 1 659 210 63 LEU CA C 56.244 0.3 1 660 210 63 LEU CB C 42.353 0.3 1 661 210 63 LEU CD1 C 25.09 0.3 2 662 210 63 LEU CD2 C 23.3 0.3 2 663 210 63 LEU CG C 27.117 0.3 1 664 210 63 LEU N N 121.467 0.3 1 665 211 64 LYS H H 8.354 0.05 1 666 211 64 LYS HA H 4.415 0.05 1 667 211 64 LYS HB2 H 1.93 0.05 2 668 211 64 LYS HB3 H 1.99 0.05 2 669 211 64 LYS HD2 H 1.778 0.05 2 670 211 64 LYS HD3 H 1.778 0.05 2 671 211 64 LYS HE2 H 3.08 0.05 2 672 211 64 LYS HE3 H 3.080 0.05 2 673 211 64 LYS HG2 H 1.550 0.05 2 674 211 64 LYS HG3 H 1.550 0.05 2 675 211 64 LYS CA C 57.220 0.3 1 676 211 64 LYS CB C 32.929 0.3 1 677 211 64 LYS CD C 29.350 0.3 1 678 211 64 LYS CE C 42.421 0.3 1 679 211 64 LYS CG C 24.870 0.3 1 680 211 64 LYS N N 119.917 0.3 1 681 212 65 ASP H H 8.187 0.05 1 682 212 65 ASP HA H 4.85 0.05 1 683 212 65 ASP HB2 H 2.86 0.05 2 684 212 65 ASP HB3 H 3.01 0.05 2 685 212 65 ASP C C 176.436 0.3 1 686 212 65 ASP CA C 54.4 0.3 1 687 212 65 ASP CB C 41.82 0.3 1 688 212 65 ASP N N 118.931 0.3 1 689 213 66 THR H H 7.615 0.05 1 690 213 66 THR HA H 4.256 0.05 1 691 213 66 THR HB H 3.681 0.05 1 692 213 66 THR HG2 H 0.317 0.05 1 693 213 66 THR CA C 60.358 0.3 1 694 213 66 THR CB C 72.453 0.3 1 695 213 66 THR CG2 C 20.656 0.3 1 696 213 66 THR N N 107.789 0.3 1 697 214 67 LYS H H 9.064 0.05 1 698 214 67 LYS HA H 4.952 0.05 1 699 214 67 LYS HB2 H 1.909 0.05 2 700 214 67 LYS HB3 H 1.657 0.05 2 701 214 67 LYS HD2 H 1.780 0.05 2 702 214 67 LYS HD3 H 1.775 0.05 2 703 214 67 LYS HE2 H 3.119 0.05 2 704 214 67 LYS HE3 H 3.059 0.05 2 705 214 67 LYS HG2 H 1.563 0.05 2 706 214 67 LYS HG3 H 1.465 0.05 2 707 214 67 LYS CA C 52.486 0.3 1 708 214 67 LYS CB C 34.372 0.3 1 709 214 67 LYS CD C 29.114 0.3 1 710 214 67 LYS CE C 42.416 0.3 1 711 214 67 LYS CG C 24.732 0.3 1 712 214 67 LYS N N 119.891 0.3 1 713 215 68 PRO HB2 H 1.867 0.05 2 714 215 68 PRO HB3 H 1.932 0.05 2 715 215 68 PRO HD2 H 3.747 0.05 2 716 215 68 PRO HD3 H 3.861 0.05 2 717 215 68 PRO HG2 H 2.325 0.05 2 718 215 68 PRO HG3 H 2.130 0.05 2 719 215 68 PRO C C 177.155 0.3 1 720 215 68 PRO CA C 62.351 0.3 1 721 215 68 PRO CB C 33.036 0.3 1 722 215 68 PRO CD C 50.446 0.3 1 723 215 68 PRO CG C 26.933 0.3 1 724 216 69 VAL H H 9.112 0.05 1 725 216 69 VAL HA H 4.29 0.05 1 726 216 69 VAL HB H 2.054 0.05 1 727 216 69 VAL HG1 H 0.902 0.05 2 728 216 69 VAL HG2 H 0.865 0.05 2 729 216 69 VAL C C 174.696 0.3 1 730 216 69 VAL CA C 61.845 0.3 1 731 216 69 VAL CB C 34.265 0.3 1 732 216 69 VAL CG1 C 21.088 0.3 2 733 216 69 VAL CG2 C 21.156 0.3 2 734 216 69 VAL N N 124.670 0.3 1 735 217 70 VAL H H 8.338 0.05 1 736 217 70 VAL HA H 4.496 0.05 1 737 217 70 VAL HB H 1.994 0.05 1 738 217 70 VAL HG1 H 0.830 0.05 2 739 217 70 VAL HG2 H 0.990 0.05 2 740 217 70 VAL C C 175.975 0.3 1 741 217 70 VAL CA C 62.616 0.3 1 742 217 70 VAL CB C 32.841 0.3 1 743 217 70 VAL CG1 C 22.008 0.3 2 744 217 70 VAL CG2 C 21.976 0.3 2 745 217 70 VAL N N 125.650 0.3 1 746 218 71 VAL H H 9.187 0.05 1 747 218 71 VAL HA H 4.480 0.05 1 748 218 71 VAL HB H 1.949 0.05 1 749 218 71 VAL HG1 H 0.926 0.05 2 750 218 71 VAL HG2 H 0.985 0.05 2 751 218 71 VAL C C 174.240 0.3 1 752 218 71 VAL CA C 59.832 0.3 1 753 218 71 VAL CB C 34.369 0.3 1 754 218 71 VAL CG1 C 20.135 0.3 2 755 218 71 VAL CG2 C 21.961 0.3 2 756 218 71 VAL N N 127.579 0.3 1 757 219 72 ARG H H 8.173 0.05 1 758 219 72 ARG HA H 4.703 0.05 1 759 219 72 ARG HB2 H 1.912 0.05 2 760 219 72 ARG HB3 H 1.797 0.05 2 761 219 72 ARG HD2 H 3.147 0.05 2 762 219 72 ARG HG2 H 1.718 0.05 2 763 219 72 ARG HG3 H 1.718 0.05 2 764 219 72 ARG C C 175.687 0.3 1 765 219 72 ARG CA C 54.233 0.3 1 766 219 72 ARG CB C 30.359 0.3 1 767 219 72 ARG CD C 43.500 0.3 1 768 219 72 ARG CG C 26.91 0.3 1 769 219 72 ARG N N 125.708 0.3 1 770 220 73 LEU H H 8.255 0.05 1 771 220 73 LEU HB2 H 1.629 0.05 2 772 220 73 LEU HB3 H 1.916 0.05 2 773 220 73 LEU HD1 H 1.010 0.05 2 774 220 73 LEU HD2 H 0.845 0.05 2 775 220 73 LEU C C 176.680 0.3 1 776 220 73 LEU CA C 52.960 0.3 1 777 220 73 LEU CB C 46.560 0.3 1 778 220 73 LEU CD1 C 23.286 0.3 2 779 220 73 LEU CD2 C 26.138 0.3 2 780 220 73 LEU N N 122.019 0.3 1 781 221 74 TYR H H 8.915 0.05 1 782 221 74 TYR HA H 4.65 0.05 1 783 221 74 TYR HB2 H 3.406 0.05 2 784 221 74 TYR HB3 H 2.604 0.05 2 785 221 74 TYR HD1 H 7.432 0.05 3 786 221 74 TYR HD2 H 7.432 0.05 3 787 221 74 TYR HE1 H 6.82 0.05 3 788 221 74 TYR HE2 H 6.82 0.05 3 789 221 74 TYR CA C 58.93 0.3 1 790 221 74 TYR CB C 37.2 0.3 1 791 221 74 TYR CD1 C 133.4 0.3 3 792 221 74 TYR CD2 C 133.4 0.3 3 793 221 74 TYR CE1 C 118.3 0.3 3 794 221 74 TYR CE2 C 118.3 0.3 3 795 221 74 TYR N N 120.637 0.3 1 796 222 75 PRO HA H 4.295 0.05 1 797 222 75 PRO HB2 H 2.479 0.05 2 798 222 75 PRO HB3 H 2.05 0.05 2 799 222 75 PRO HD2 H 3.747 0.05 2 800 222 75 PRO HD3 H 3.945 0.05 2 801 222 75 PRO HG2 H 2.527 0.05 2 802 222 75 PRO HG3 H 2.117 0.05 2 803 222 75 PRO C C 178.823 0.3 1 804 222 75 PRO CA C 67.002 0.3 1 805 222 75 PRO CB C 32.334 0.3 1 806 222 75 PRO CD C 51.15 0.3 1 807 222 75 PRO CG C 28.589 0.3 1 808 223 76 ASP H H 9.15 0.05 1 809 223 76 ASP HA H 4.50 0.05 1 810 223 76 ASP HB2 H 2.86 0.05 2 811 223 76 ASP HB3 H 2.723 0.05 2 812 223 76 ASP C C 179.364 0.3 1 813 223 76 ASP CA C 56.871 0.3 1 814 223 76 ASP CB C 39.34 0.3 1 815 223 76 ASP N N 114.907 0.3 1 816 224 77 GLU H H 7.515 0.05 1 817 224 77 GLU HA H 4.11 0.05 1 818 224 77 GLU HB2 H 1.87 0.05 2 819 224 77 GLU HB3 H 1.84 0.05 2 820 224 77 GLU HG2 H 2.42 0.05 2 821 224 77 GLU HG3 H 2.42 0.05 2 822 224 77 GLU C C 176.638 0.3 1 823 224 77 GLU CA C 58.5 0.3 1 824 224 77 GLU CB C 29.4 0.3 1 825 224 77 GLU CG C 36.88 0.3 1 826 224 77 GLU N N 123.513 0.3 1 827 225 78 ILE H H 7.85 0.05 1 828 225 78 ILE HA H 3.605 0.05 1 829 225 78 ILE HB H 2.071 0.05 1 830 225 78 ILE HD1 H 0.85 0.05 1 831 225 78 ILE HG12 H 1.796 0.05 2 832 225 78 ILE HG13 H 0.859 0.05 2 833 225 78 ILE HG2 H 0.98 0.05 1 834 225 78 ILE C C 178.317 0.3 1 835 225 78 ILE CA C 66.024 0.3 1 836 225 78 ILE CB C 37.613 0.3 1 837 225 78 ILE CD1 C 13.64 0.3 1 838 225 78 ILE CG1 C 30.95 0.3 1 839 225 78 ILE CG2 C 17.32 0.3 1 840 225 78 ILE N N 119.2 0.3 1 841 226 79 GLU H H 8.07 0.05 1 842 226 79 GLU HA H 4.056 0.05 1 843 226 79 GLU HB2 H 2.165 0.05 2 844 226 79 GLU HB3 H 2.167 0.05 2 845 226 79 GLU HG2 H 2.457 0.05 2 846 226 79 GLU HG3 H 2.457 0.05 2 847 226 79 GLU C C 179.616 0.3 1 848 226 79 GLU CA C 59.550 0.3 1 849 226 79 GLU CB C 29.411 0.3 1 850 226 79 GLU CG C 36.011 0.3 1 851 226 79 GLU N N 118.181 0.3 1 852 227 80 ALA H H 7.77 0.05 1 853 227 80 ALA HA H 4.26 0.05 1 854 227 80 ALA HB H 1.656 0.05 1 855 227 80 ALA CA C 55.27 0.3 1 856 227 80 ALA CB C 18.527 0.3 1 857 227 80 ALA N N 121.839 0.3 1 858 228 81 LEU H H 8.39 0.05 1 859 228 81 LEU HA H 4.126 0.05 1 860 228 81 LEU HB2 H 1.958 0.05 2 861 228 81 LEU HB3 H 1.817 0.05 2 862 228 81 LEU HD1 H 1.031 0.05 2 863 228 81 LEU HD2 H 1.093 0.05 2 864 228 81 LEU HG H 1.771 0.05 1 865 228 81 LEU C C 179.223 0.3 1 866 228 81 LEU CA C 58.251 0.3 1 867 228 81 LEU CB C 42.454 0.3 1 868 228 81 LEU CD1 C 25.302 0.3 1 869 228 81 LEU CD2 C 24.676 0.3 1 870 228 81 LEU CG C 27.2 0.3 1 871 228 81 LEU N N 120.403 0.3 1 872 229 82 LYS H H 8.895 0.05 1 873 229 82 LYS HA H 3.858 0.05 1 874 229 82 LYS HB2 H 1.994 0.05 2 875 229 82 LYS HB3 H 1.994 0.05 2 876 229 82 LYS HD2 H 1.785 0.05 2 877 229 82 LYS HD3 H 1.745 0.05 2 878 229 82 LYS HE2 H 2.985 0.05 2 879 229 82 LYS HE3 H 3.073 0.05 2 880 229 82 LYS HG2 H 1.519 0.05 2 881 229 82 LYS HG3 H 1.754 0.05 2 882 229 82 LYS C C 179.540 0.3 1 883 229 82 LYS CA C 60.333 0.3 1 884 229 82 LYS CB C 32.712 0.3 1 885 229 82 LYS CD C 29.875 0.3 1 886 229 82 LYS CE C 42.050 0.3 1 887 229 82 LYS CG C 26.135 0.3 1 888 229 82 LYS N N 118.430 0.3 1 889 230 83 SER H H 7.558 0.05 1 890 230 83 SER HA H 4.383 0.05 1 891 230 83 SER HB2 H 4.110 0.05 2 892 230 83 SER HB3 H 4.110 0.05 2 893 230 83 SER CA C 60.922 0.3 1 894 230 83 SER CB C 63.599 0.3 1 895 230 83 SER N N 111.985 0.3 1 896 231 84 ARG H H 7.763 0.05 1 897 231 84 ARG HA H 4.417 0.05 1 898 231 84 ARG HB2 H 1.925 0.05 2 899 231 84 ARG HB3 H 2.285 0.05 2 900 231 84 ARG HD2 H 3.209 0.05 2 901 231 84 ARG HD3 H 3.301 0.05 2 902 231 84 ARG HG2 H 1.829 0.05 2 903 231 84 ARG HG3 H 1.829 0.05 2 904 231 84 ARG CA C 55.41 0.3 1 905 231 84 ARG CB C 31.352 0.3 1 906 231 84 ARG CD C 43.052 0.3 1 907 231 84 ARG CG C 27.2 0.3 1 908 231 84 ARG N N 119.557 0.3 1 909 232 85 VAL H H 7.034 0.05 1 910 232 85 VAL HA H 3.280 0.05 1 911 232 85 VAL HB H 1.97 0.05 1 912 232 85 VAL HG1 H 0.867 0.05 2 913 232 85 VAL HG2 H 0.812 0.05 2 914 232 85 VAL CA C 61.133 0.3 1 915 232 85 VAL CB C 32.467 0.3 1 916 232 85 VAL CG1 C 21.79 0.3 2 917 232 85 VAL CG2 C 22.01 0.3 2 918 232 85 VAL N N 121.674 0.3 1 919 233 86 PRO HA H 4.512 0.05 1 920 233 86 PRO HB2 H 2.488 0.05 2 921 233 86 PRO HB3 H 2.081 0.05 2 922 233 86 PRO HD2 H 4.053 0.05 2 923 233 86 PRO HD3 H 3.346 0.05 2 924 233 86 PRO HG2 H 2.11 0.05 2 925 233 86 PRO HG3 H 2.228 0.05 2 926 233 86 PRO CA C 62.841 0.3 1 927 233 86 PRO CB C 32.622 0.3 1 928 233 86 PRO CD C 51.690 0.3 1 929 233 86 PRO CG C 27.506 0.3 1 930 234 87 ALA H H 8.436 0.05 1 931 234 87 ALA HA H 4.227 0.05 1 932 234 87 ALA HB H 1.490 0.05 1 933 234 87 ALA C C 179.218 0.3 1 934 234 87 ALA CA C 53.93 0.3 1 935 234 87 ALA CB C 18.533 0.3 1 936 234 87 ALA N N 121.917 0.3 1 937 235 88 ASN H H 8.684 0.05 1 938 235 88 ASN HA H 4.594 0.05 1 939 235 88 ASN HB2 H 3.005 0.05 2 940 235 88 ASN HB3 H 3.12 0.05 2 941 235 88 ASN HD21 H 6.966 0.05 2 942 235 88 ASN HD22 H 7.685 0.05 2 943 235 88 ASN C C 174.797 0.3 1 944 235 88 ASN CA C 54.245 0.3 1 945 235 88 ASN CB C 37.830 0.3 1 946 235 88 ASN N N 114.379 0.3 1 947 235 88 ASN ND2 N 113.1 0.3 1 948 236 89 THR H H 7.730 0.05 1 949 236 89 THR HA H 4.635 0.05 1 950 236 89 THR HB H 4.121 0.05 1 951 236 89 THR HG2 H 1.469 0.05 1 952 236 89 THR CA C 61.487 0.3 1 953 236 89 THR CB C 71.101 0.3 1 954 236 89 THR CG2 C 20.573 0.3 1 955 236 89 THR N N 114.490 0.3 1 956 237 90 SER H H 8.622 0.05 1 957 237 90 SER HA H 4.664 0.05 1 958 237 90 SER HB2 H 4.476 0.05 2 959 237 90 SER HB3 H 4.141 0.05 2 960 237 90 SER CA C 56.974 0.3 1 961 237 90 SER CB C 65.755 0.3 1 962 237 90 SER N N 119.067 0.3 1 963 238 91 MET H H 9.125 0.05 1 964 238 91 MET HA H 4.235 0.05 1 965 238 91 MET HB2 H 2.21 0.05 2 966 238 91 MET HB3 H 2.589 0.05 2 967 238 91 MET HE H 2.233 0.05 1 968 238 91 MET C C 178.508 0.3 1 969 238 91 MET CA C 59.967 0.3 1 970 238 91 MET CB C 32.376 0.3 1 971 238 91 MET CE C 16.866 0.3 1 972 238 91 MET N N 122.400 0.3 1 973 239 92 SER H H 8.626 0.05 1 974 239 92 SER HA H 4.18 0.05 1 975 239 92 SER HB2 H 4.212 0.05 2 976 239 92 SER HB3 H 4.076 0.05 2 977 239 92 SER C C 177.583 0.3 1 978 239 92 SER CA C 62.0 0.3 1 979 239 92 SER CB C 63.51 0.3 1 980 239 92 SER N N 112.404 0.3 1 981 240 93 ALA H H 8.134 0.05 1 982 240 93 ALA HA H 4.289 0.05 1 983 240 93 ALA HB H 1.700 0.05 1 984 240 93 ALA CA C 55.240 0.3 1 985 240 93 ALA CB C 18.761 0.3 1 986 240 93 ALA N N 122.445 0.3 1 987 241 94 TYR H H 8.480 0.05 1 988 241 94 TYR HA H 4.29 0.05 1 989 241 94 TYR HB2 H 3.251 0.05 2 990 241 94 TYR HB3 H 3.250 0.05 2 991 241 94 TYR HD1 H 6.99 0.05 3 992 241 94 TYR HD2 H 6.99 0.05 3 993 241 94 TYR HE1 H 6.798 0.05 3 994 241 94 TYR HE2 H 6.798 0.05 3 995 241 94 TYR C C 177.802 0.3 1 996 241 94 TYR CA C 62.030 0.3 1 997 241 94 TYR CB C 39.893 0.3 1 998 241 94 TYR CD1 C 132.7 0.3 3 999 241 94 TYR CD2 C 132.7 0.3 3 1000 241 94 TYR CE1 C 119.0 0.3 3 1001 241 94 TYR CE2 C 119.0 0.3 3 1002 241 94 TYR N N 121.110 0.3 1 1003 242 95 ILE H H 8.726 0.05 1 1004 242 95 ILE HA H 3.501 0.05 1 1005 242 95 ILE HB H 1.950 0.05 1 1006 242 95 ILE HD1 H 0.803 0.05 1 1007 242 95 ILE HG12 H 2.227 0.05 2 1008 242 95 ILE HG13 H 0.808 0.05 2 1009 242 95 ILE HG2 H 0.875 0.05 1 1010 242 95 ILE C C 178.148 0.3 1 1011 242 95 ILE CA C 66.02 0.3 1 1012 242 95 ILE CB C 37.624 0.3 1 1013 242 95 ILE CD1 C 14.07 0.3 1 1014 242 95 ILE CG1 C 29.985 0.3 1 1015 242 95 ILE CG2 C 18.327 0.3 1 1016 242 95 ILE N N 118.174 0.3 1 1017 243 96 ARG H H 8.52 0.05 1 1018 243 96 ARG HA H 3.77 0.05 1 1019 243 96 ARG HB2 H 1.746 0.05 2 1020 243 96 ARG HB3 H 2.11 0.05 2 1021 243 96 ARG HG2 H 1.716 0.05 2 1022 243 96 ARG HG3 H 1.716 0.05 2 1023 243 96 ARG C C 177.081 0.3 1 1024 243 96 ARG CA C 60.97 0.3 1 1025 243 96 ARG CB C 28.36 0.3 1 1026 243 96 ARG CD C 43.059 0.3 1 1027 243 96 ARG N N 120.141 0.3 1 1028 244 97 ARG H H 7.668 0.05 1 1029 244 97 ARG HA H 3.956 0.05 1 1030 244 97 ARG HB2 H 2.06 0.05 2 1031 244 97 ARG HB3 H 1.98 0.05 2 1032 244 97 ARG HD2 H 3.245 0.05 2 1033 244 97 ARG HD3 H 3.35 0.05 2 1034 244 97 ARG HG2 H 1.762 0.05 2 1035 244 97 ARG HG3 H 1.762 0.05 2 1036 244 97 ARG C C 178.607 0.3 1 1037 244 97 ARG CA C 59.609 0.3 1 1038 244 97 ARG CB C 29.760 0.3 1 1039 244 97 ARG CD C 43.787 0.3 1 1040 244 97 ARG CG C 26.530 0.3 1 1041 244 97 ARG N N 118.718 0.3 1 1042 245 98 ILE H H 7.693 0.05 1 1043 245 98 ILE HA H 3.612 0.05 1 1044 245 98 ILE HB H 1.884 0.05 1 1045 245 98 ILE HD1 H 0.388 0.05 1 1046 245 98 ILE HG12 H 1.156 0.05 2 1047 245 98 ILE HG13 H 0.398 0.05 2 1048 245 98 ILE HG2 H 0.576 0.05 1 1049 245 98 ILE C C 175.056 0.3 1 1050 245 98 ILE CA C 65.095 0.3 1 1051 245 98 ILE CB C 37.634 0.3 1 1052 245 98 ILE CD1 C 13.836 0.3 1 1053 245 98 ILE CG1 C 27.38 0.3 1 1054 245 98 ILE CG2 C 17.699 0.3 1 1055 245 98 ILE N N 118.487 0.3 1 1056 246 99 ILE H H 8.405 0.05 1 1057 246 99 ILE HA H 3.625 0.05 1 1058 246 99 ILE HB H 2.196 0.05 1 1059 246 99 ILE HD1 H 0.925 0.05 1 1060 246 99 ILE HG12 H 1.943 0.05 2 1061 246 99 ILE HG13 H 0.931 0.05 2 1062 246 99 ILE HG2 H 0.993 0.05 1 1063 246 99 ILE C C 178.004 0.3 1 1064 246 99 ILE CA C 66.129 0.3 1 1065 246 99 ILE CB C 38.012 0.3 1 1066 246 99 ILE CD1 C 15.948 0.3 1 1067 246 99 ILE CG1 C 29.426 0.3 1 1068 246 99 ILE CG2 C 17.660 0.3 1 1069 246 99 ILE N N 122.0 0.3 1 1070 247 100 LEU H H 8.935 0.05 1 1071 247 100 LEU HA H 4.054 0.05 1 1072 247 100 LEU HB2 H 1.56 0.05 2 1073 247 100 LEU HB3 H 1.929 0.05 2 1074 247 100 LEU HD1 H 0.937 0.05 2 1075 247 100 LEU HD2 H 0.948 0.05 2 1076 247 100 LEU HG H 2.009 0.05 1 1077 247 100 LEU C C 180.461 0.3 1 1078 247 100 LEU CA C 58.596 0.3 1 1079 247 100 LEU CB C 40.633 0.3 1 1080 247 100 LEU CD1 C 24.895 0.3 2 1081 247 100 LEU CD2 C 21.560 0.3 2 1082 247 100 LEU CG C 26.917 0.3 1 1083 247 100 LEU N N 120.336 0.3 1 1084 248 101 ASN H H 8.34 0.05 1 1085 248 101 ASN HA H 4.524 0.05 1 1086 248 101 ASN HB2 H 2.912 0.05 2 1087 248 101 ASN HB3 H 2.95 0.05 2 1088 248 101 ASN HD21 H 6.915 0.05 2 1089 248 101 ASN HD22 H 7.787 0.05 2 1090 248 101 ASN C C 178.720 0.3 1 1091 248 101 ASN CA C 56.083 0.3 1 1092 248 101 ASN CB C 38.129 0.3 1 1093 248 101 ASN N N 117.516 0.3 1 1094 248 101 ASN ND2 N 111.00 0.3 1 1095 249 102 HIS H H 7.85 0.05 1 1096 249 102 HIS HA H 4.544 0.05 1 1097 249 102 HIS HB2 H 3.218 0.05 2 1098 249 102 HIS HB3 H 3.714 0.05 2 1099 249 102 HIS HD2 H 6.727 0.05 1 1100 249 102 HIS C C 177.294 0.3 1 1101 249 102 HIS CA C 59.101 0.3 1 1102 249 102 HIS CB C 29.310 0.3 1 1103 249 102 HIS CD2 C 123.4 0.3 1 1104 249 102 HIS N N 119.315 0.3 1 1105 250 103 LEU H H 8.196 0.05 1 1106 250 103 LEU HA H 4.055 0.05 1 1107 250 103 LEU HB2 H 1.617 0.05 2 1108 250 103 LEU HB3 H 2.069 0.05 2 1109 250 103 LEU HD1 H 0.89 0.05 2 1110 250 103 LEU HD2 H 1.000 0.05 2 1111 250 103 LEU C C 178.471 0.3 1 1112 250 103 LEU CA C 56.577 0.3 1 1113 250 103 LEU CB C 42.060 0.3 1 1114 250 103 LEU CD1 C 22.47 0.3 2 1115 250 103 LEU CD2 C 25.659 0.3 2 1116 250 103 LEU N N 117.173 0.3 1 1117 251 104 GLU H H 7.75 0.05 1 1118 251 104 GLU HA H 4.312 0.05 1 1119 251 104 GLU HB2 H 2.204 0.05 2 1120 251 104 GLU HB3 H 2.139 0.05 2 1121 251 104 GLU HG2 H 2.396 0.05 2 1122 251 104 GLU HG3 H 2.53 0.05 2 1123 251 104 GLU CA C 57.23 0.3 1 1124 251 104 GLU CB C 30.26 0.3 1 1125 251 104 GLU CG C 36.32 0.3 1 1126 251 104 GLU N N 117.196 0.3 1 1127 252 105 ASP H H 7.827 0.05 1 1128 252 105 ASP HA H 4.658 0.05 1 1129 252 105 ASP HB2 H 2.77 0.05 2 1130 252 105 ASP HB3 H 2.88 0.05 2 1131 252 105 ASP C C 175.828 0.3 1 1132 252 105 ASP CA C 54.871 0.3 1 1133 252 105 ASP CB C 41.57 0.3 1 1134 252 105 ASP N N 120.128 0.3 1 1135 253 106 GLU H H 7.919 0.05 1 1136 253 106 GLU HA H 4.22 0.05 1 1137 253 106 GLU HB2 H 1.969 0.05 2 1138 253 106 GLU HB3 H 2.118 0.05 2 1139 253 106 GLU HG2 H 2.306 0.05 2 1140 253 106 GLU HG3 H 2.306 0.05 2 1141 253 106 GLU CA C 58.02 0.3 1 1142 253 106 GLU CB C 31.43 0.3 1 1143 253 106 GLU CG C 36.72 0.3 1 1144 253 106 GLU N N 125.725 0.3 1 stop_ save_