data_6355 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure Of The Staphylococcus Epidermis Protein SE0936. Northest Strucutral Genomics Consortium Target SeR8. ; _BMRB_accession_number 6355 _BMRB_flat_file_name bmr6355.str _Entry_type original _Submission_date 2004-10-14 _Accession_date 2004-10-14 _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 Baran M. C. . 2 Huang Y. P. . 3 Acton T. . . 4 Xiao R. . . 5 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 461 "13C chemical shifts" 348 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-06 original author . stop_ _Original_release_date 2006-04-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure Of The Staphylococcus Epidermis Protein SE0936. Northest Strucutral Genomics Consortium Target SeR8. ; _Citation_status submitted _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 Baran M. C. . 2 Huang Y. P. . 3 Acton T. . . 4 Xiao R. . . 5 Montelione G. T. . stop_ _Journal_abbreviation . _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 Alpha-beta NifU-like 'Structural Genomics' 'Protein Structure Initiative' NESG stop_ save_ ################################## # Molecular system description # ################################## save_system_SE0936 _Saveframe_category molecular_system _Mol_system_name SE0936 _Abbreviation_common SE0936 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SE0936 $SE0936 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SE0936 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SE0936 _Abbreviation_common SE0936 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MPTENPTMFDQVAEVIERLR PFLLRDGGDCTLVDVEDGIV KLQLHGACGTCPSSTITLKA GIERALHEEVPGVIEVEQVF LEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 THR 4 GLU 5 ASN 6 PRO 7 THR 8 MET 9 PHE 10 ASP 11 GLN 12 VAL 13 ALA 14 GLU 15 VAL 16 ILE 17 GLU 18 ARG 19 LEU 20 ARG 21 PRO 22 PHE 23 LEU 24 LEU 25 ARG 26 ASP 27 GLY 28 GLY 29 ASP 30 CYS 31 THR 32 LEU 33 VAL 34 ASP 35 VAL 36 GLU 37 ASP 38 GLY 39 ILE 40 VAL 41 LYS 42 LEU 43 GLN 44 LEU 45 HIS 46 GLY 47 ALA 48 CYS 49 GLY 50 THR 51 CYS 52 PRO 53 SER 54 SER 55 THR 56 ILE 57 THR 58 LEU 59 LYS 60 ALA 61 GLY 62 ILE 63 GLU 64 ARG 65 ALA 66 LEU 67 HIS 68 GLU 69 GLU 70 VAL 71 PRO 72 GLY 73 VAL 74 ILE 75 GLU 76 VAL 77 GLU 78 GLN 79 VAL 80 PHE 81 LEU 82 GLU 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS 88 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1XHJ "Solution Structure Of The Staphylococcus Epidermidis Protein Se0630. Northest Structural Genomics Consortium Target Ser8" 100.00 88 100.00 100.00 1.20e-55 DBJ BAE05324 "nitrogen fixation protein NifU [Staphylococcus haemolyticus JCSC1435]" 90.91 80 98.75 98.75 1.39e-48 EMBL CCB54437 "conserved hypothetical protein [Staphylococcus lugdunensis N920143]" 90.91 80 98.75 98.75 1.39e-48 EMBL CDI72254 "NifU-like protein [Staphylococcus capitis CR01]" 90.91 80 98.75 98.75 1.39e-48 EMBL CDM13169 "nitrogen-fixing NifU domain protein [Staphylococcus epidermidis PM221]" 90.91 80 100.00 100.00 1.59e-49 GB AAO04227 "nitrogen fixation protein NifU [Staphylococcus epidermidis ATCC 12228]" 90.91 80 100.00 100.00 1.59e-49 GB AAW37908 "NifU domain protein [Staphylococcus aureus subsp. aureus COL]" 82.95 73 97.26 100.00 6.23e-43 GB AAW53911 "NifU domain protein [Staphylococcus epidermidis RP62A]" 90.91 80 100.00 100.00 1.59e-49 GB ADC88025 "nitrogen-fixing NifU domain protein [Staphylococcus lugdunensis HKU09-01]" 90.91 80 98.75 98.75 1.39e-48 GB AGC91125 "hypothetical protein A284_09050 [Staphylococcus warneri SG1]" 90.91 80 98.75 98.75 1.39e-48 REF NP_764185 "nitrogen fixation protein NifU [Staphylococcus epidermidis ATCC 12228]" 90.91 80 100.00 100.00 1.59e-49 REF WP_001831958 "MULTISPECIES: nitrogen-fixing protein NifU [Staphylococcus]" 90.91 80 100.00 100.00 1.59e-49 REF WP_002433501 "MULTISPECIES: nitrogen-fixing protein NifU [Staphylococcus]" 90.91 80 98.75 98.75 1.39e-48 REF WP_002456117 "nitrogen-fixing protein NifU [Staphylococcus epidermidis]" 90.91 80 98.75 98.75 1.48e-48 REF WP_010956550 "nitrogen-fixing protein NifU [Staphylococcus aureus]" 82.95 73 97.26 100.00 6.23e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SE0936 'Staphylococcus epidermidis' 1282 Bacteria . Staphylococcus epidermidis 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 $SE0936 'recombinant technology' . . . . . 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 $SE0936 8 mM '[U-5% 13C; U-100% 15N]' NaN3 0.02 % . DTT 10 mM . CaCl2 5 mM . NaCl 100 mM . MES 20 mM . D2O 5 % . H20 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SE0936 8 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % . DTT 10 mM . CaCl2 5 mM . NaCl 100 mM . MES 20 mM . D2O 5 % . H20 95 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 2.9.7 loop_ _Task 'structure solution' refinement stop_ _Details Brunger save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details Delaglio save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.14 loop_ _Task 'data analysis' stop_ _Details 'Zimmerman, Moseley, Montelione' save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.0 loop_ _Task 'data analysis' stop_ _Details 'Huang, Montelione' save_ save_SPINS _Saveframe_category software _Name SPINS _Version 5.0 loop_ _Task 'data analysis' stop_ _Details 'Baran, Montelione' save_ save_HYPER _Saveframe_category software _Name HYPER _Version 3.2 loop_ _Task 'data analysis' stop_ _Details 'Tejero, Montelione' save_ save_sparky _Saveframe_category software _Name sparky _Version 3.106 loop_ _Task 'data analysis' stop_ _Details Goddard save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task collection stop_ _Details varian save_ save_xwin-nmr _Saveframe_category software _Name xwin-nmr _Version . loop_ _Task collection stop_ _Details Bruker save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_C13-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name C13-HSQC _Sample_label . save_ save_NH-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name NH-HSQC _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCAB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCAB _Sample_label . save_ save_N15-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESY _Sample_label . save_ save_C13-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name C13-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name C13-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name NH-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCAB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name N15-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name C13-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 293 . K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.00 internal direct cylindrical external parallel 1.0 DSS C 13 'methyl protons' ppm 0.00 external indirect cylindrical external parallel . DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical external parallel . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label C13-HSQC NH-HSQC HNCO HNCAB N15-NOESY C13-NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SE0936 _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 . 2 PRO HA H 4.483 0.02 1 2 . 2 PRO HB2 H 2.492 0.02 2 3 . 2 PRO HB3 H 2.098 0.02 2 4 . 2 PRO HG2 H 2.066 0.02 2 5 . 2 PRO HG3 H 2.064 0.02 2 6 . 2 PRO HD2 H 3.439 0.02 2 7 . 2 PRO HD3 H 3.423 0.02 2 8 . 2 PRO CA C 62.761 0.1 1 9 . 2 PRO CB C 32.769 0.1 1 10 . 2 PRO CG C 26.780 0.1 1 11 . 2 PRO CD C 49.622 0.1 1 12 . 3 THR HA H 4.370 0.02 1 13 . 3 THR HB H 4.308 0.02 1 14 . 3 THR HG2 H 1.227 0.02 1 15 . 3 THR CA C 62.708 0.1 1 16 . 3 THR CB C 70.1440 0.1 1 17 . 3 THR CG2 C 22.087 0.1 1 18 . 4 GLU H H 8.677 0.02 1 19 . 4 GLU HA H 4.211 0.02 1 20 . 4 GLU HB2 H 1.932 0.02 2 21 . 4 GLU HB3 H 1.882 0.02 2 22 . 4 GLU HG2 H 2.156 0.02 2 23 . 4 GLU HG3 H 2.225 0.02 2 24 . 4 GLU C C 175.800 0.1 1 25 . 4 GLU CA C 56.861 0.1 1 26 . 4 GLU CB C 30.604 0.1 1 27 . 4 GLU CG C 36.358 0.1 1 28 . 4 GLU N N 123.807 0.1 1 29 . 5 ASN H H 8.613 0.02 1 30 . 5 ASN HA H 4.988 0.02 1 31 . 5 ASN HB3 H 2.819 0.02 1 32 . 5 ASN HB2 H 2.721 0.02 1 33 . 5 ASN HD21 H 7.705 0.02 1 34 . 5 ASN HD22 H 6.980 0.02 1 35 . 5 ASN CA C 51.801 0.1 1 36 . 5 ASN CB C 39.035 0.1 1 37 . 5 ASN N N 119.624 0.1 1 38 . 5 ASN ND2 N 113.5 0.1 1 39 . 6 PRO HA H 4.63 0.02 1 40 . 6 PRO HB2 H 2.374 0.02 2 41 . 6 PRO HB3 H 1.996 0.02 2 42 . 6 PRO HG2 H 2.071 0.02 2 43 . 6 PRO HG3 H 2.060 0.02 2 44 . 6 PRO HD2 H 3.724 0.02 2 45 . 6 PRO HD3 H 3.728 0.02 2 46 . 6 PRO C C 177.800 0.1 1 47 . 6 PRO CA C 63.559 0.1 1 48 . 6 PRO CB C 32.429 0.1 1 49 . 6 PRO CG C 27.671 0.1 1 50 . 6 PRO CD C 51.020 0.1 1 51 . 7 THR H H 8.751 0.02 1 52 . 7 THR HA H 4.454 0.02 1 53 . 7 THR HB H 4.658 0.02 1 54 . 7 THR HG2 H 1.402 0.02 1 55 . 7 THR C C 175.600 0.1 1 56 . 7 THR CA C 61.908 0.1 1 57 . 7 THR CB C 71.144 0.1 1 58 . 7 THR CG2 C 22.270 0.1 1 59 . 7 THR N N 113.829 0.1 1 60 . 8 MET H H 8.763 0.02 1 61 . 8 MET HA H 4.162 0.02 1 62 . 8 MET HB2 H 2.528 0.02 2 63 . 8 MET HB3 H 2.328 0.02 2 64 . 8 MET HG2 H 1.876 0.02 2 65 . 8 MET HG3 H 1.880 0.02 2 66 . 8 MET C C 178.100 0.1 1 67 . 8 MET CA C 59.779 0.1 1 68 . 8 MET CB C 32.696 0.1 1 69 . 8 MET N N 121.919 0.1 1 70 . 9 PHE H H 8.561 0.02 1 71 . 9 PHE HA H 3.745 0.02 1 72 . 9 PHE HB2 H 3.140 0.02 1 73 . 9 PHE HB3 H 3.140 0.02 1 74 . 9 PHE C C 176.100 0.1 1 75 . 9 PHE CA C 62.766 0.1 1 76 . 9 PHE CB C 39.675 0.1 1 77 . 9 PHE N N 118.824 0.1 1 78 . 9 PHE CD1 C 132.15 0.1 1 79 . 9 PHE CD2 C 132.15 0.1 1 80 . 9 PHE CE1 C 131.7 0.1 1 81 . 9 PHE CE2 C 131.7 0.1 1 82 . 9 PHE CZ C 131.5 0.1 1 83 . 9 PHE HE1 H 7.222 0.02 1 84 . 9 PHE HE2 H 7.222 0.02 1 85 . 9 PHE HZ H 7.197 0.02 1 86 . 9 PHE HD1 H 7.214 0.02 1 87 . 9 PHE HD2 H 7.214 0.02 1 88 . 10 ASP H H 7.844 0.02 1 89 . 10 ASP HA H 4.382 0.02 1 90 . 10 ASP HB2 H 2.906 0.02 2 91 . 10 ASP HB3 H 2.764 0.02 2 92 . 10 ASP C C 179.400 0.1 1 93 . 10 ASP CA C 57.741 0.1 1 94 . 10 ASP CB C 40.752 0.1 1 95 . 10 ASP N N 118.215 0.1 1 96 . 11 GLN H H 8.232 0.02 1 97 . 11 GLN HA H 4.12 0.02 1 98 . 11 GLN HB2 H 2.11 0.02 2 99 . 11 GLN HB3 H 2.258 0.02 2 100 . 11 GLN HG3 H 2.28 0.02 1 101 . 11 GLN HG2 H 2.54 0.02 1 102 . 11 GLN HE21 H 6.713 0.02 1 103 . 11 GLN HE22 H 7.262 0.02 1 104 . 11 GLN C C 179.200 0.1 1 105 . 11 GLN CA C 59.40 0.1 1 106 . 11 GLN CB C 30.13 0.1 1 107 . 11 GLN CG C 34.84 0.1 1 108 . 11 GLN N N 119.813 0.1 1 109 . 11 GLN NE2 N 110.627 0.1 1 110 . 12 VAL H H 8.410 0.02 1 111 . 12 VAL HA H 3.359 0.02 1 112 . 12 VAL HB H 2.062 0.02 1 113 . 12 VAL HG1 H 0.783 0.02 2 114 . 12 VAL HG2 H 0.979 0.02 2 115 . 12 VAL C C 177.319 0.1 1 116 . 12 VAL CA C 66.640 0.1 1 117 . 12 VAL CB C 31.751 0.1 1 118 . 12 VAL CG1 C 21.160 0.1 1 119 . 12 VAL CG2 C 21.160 0.1 1 120 . 12 VAL N N 120.007 0.1 1 121 . 13 ALA H H 8.701 0.02 1 122 . 13 ALA HA H 3.681 0.02 1 123 . 13 ALA HB H 1.309 0.02 1 124 . 13 ALA C C 180.100 0.1 1 125 . 13 ALA CA C 55.993 0.1 1 126 . 13 ALA CB C 17.976 0.1 1 127 . 13 ALA N N 121.979 0.1 1 128 . 14 GLU H H 7.704 0.02 1 129 . 14 GLU HA H 4.037 0.02 1 130 . 14 GLU HB2 H 2.138 0.02 2 131 . 14 GLU HB3 H 2.137 0.02 2 132 . 14 GLU HG2 H 2.449 0.02 1 133 . 14 GLU HG3 H 2.449 0.02 1 134 . 14 GLU C C 178.900 0.1 1 135 . 14 GLU CA C 59.670 0.1 1 136 . 14 GLU CB C 29.631 0.1 1 137 . 14 GLU CG C 36.396 0.1 1 138 . 14 GLU N N 117.209 0.1 1 139 . 15 VAL H H 7.371 0.02 1 140 . 15 VAL HA H 3.546 0.02 1 141 . 15 VAL HB H 2.075 0.02 1 142 . 15 VAL HG1 H 0.979 0.02 2 143 . 15 VAL HG2 H 0.785 0.02 2 144 . 15 VAL C C 178.200 0.1 1 145 . 15 VAL CA C 66.844 0.1 1 146 . 15 VAL CB C 31.770 0.1 1 147 . 15 VAL CG1 C 23.213 0.1 2 148 . 15 VAL CG2 C 21.823 0.1 2 149 . 15 VAL N N 120.435 0.1 1 150 . 16 ILE H H 8.183 0.02 1 151 . 16 ILE HA H 3.462 0.02 1 152 . 16 ILE HB H 1.967 0.02 1 153 . 16 ILE HG12 H 1.478 0.02 2 154 . 16 ILE HG13 H 1.230 0.02 2 155 . 16 ILE HG2 H 0.762 0.02 1 156 . 16 ILE HD1 H 0.644 0.02 1 157 . 16 ILE C C 177.800 0.1 1 158 . 16 ILE CA C 64.920 0.1 1 159 . 16 ILE CB C 36.741 0.1 1 160 . 16 ILE CG1 C 29.256 0.1 1 161 . 16 ILE CG2 C 17.888 0.1 1 162 . 16 ILE CD1 C 13.290 0.1 1 163 . 16 ILE N N 118.234 0.1 1 164 . 17 GLU H H 8.242 0.02 1 165 . 17 GLU HA H 4.036 0.02 1 166 . 17 GLU HB2 H 2.137 0.02 1 167 . 17 GLU HB3 H 2.137 0.02 1 168 . 17 GLU HG2 H 2.449 0.02 1 169 . 17 GLU HG3 H 2.449 0.02 1 170 . 17 GLU C C 179.300 0.1 1 171 . 17 GLU CA C 59.670 0.1 1 172 . 17 GLU CB C 29.631 0.1 1 173 . 17 GLU CG C 36.396 0.1 1 174 . 17 GLU N N 117.831 0.1 1 175 . 18 ARG H H 7.680 0.02 1 176 . 18 ARG HA H 4.094 0.02 1 177 . 18 ARG HB2 H 2.113 0.02 2 178 . 18 ARG HB3 H 1.963 0.02 2 179 . 18 ARG HG2 H 1.698 0.02 2 180 . 18 ARG HG3 H 1.859 0.02 2 181 . 18 ARG HD2 H 3.273 0.02 1 182 . 18 ARG HD3 H 3.273 0.02 1 183 . 18 ARG HE H 8.616 0.02 1 184 . 18 ARG C C 178.500 0.1 1 185 . 18 ARG CA C 58.969 0.1 1 186 . 18 ARG CB C 30.302 0.1 1 187 . 18 ARG CG C 28.623 0.1 1 188 . 18 ARG CD C 43.912 0.1 1 189 . 18 ARG N N 118.600 0.1 1 190 . 18 ARG NE N 85.193 0.1 1 191 . 19 LEU H H 7.970 0.02 1 192 . 19 LEU HA H 4.491 0.02 1 193 . 19 LEU HB2 H 1.872 0.02 2 194 . 19 LEU HB3 H 1.579 0.02 2 195 . 19 LEU HG H 1.971 0.02 1 196 . 19 LEU HD1 H 0.795 0.02 2 197 . 19 LEU HD2 H 0.790 0.02 2 198 . 19 LEU C C 178.900 0.1 1 199 . 19 LEU CA C 56.053 0.1 1 200 . 19 LEU CB C 43.013 0.1 1 201 . 19 LEU CD1 C 23.442 0.1 1 202 . 19 LEU CD2 C 23.442 0.1 1 203 . 19 LEU N N 117.234 0.1 1 204 . 20 ARG H H 8.131 0.02 1 205 . 20 ARG HA H 3.953 0.02 1 206 . 20 ARG HB2 H 2.083 0.02 2 207 . 20 ARG HB3 H 1.995 0.02 2 208 . 20 ARG HG2 H 1.609 0.02 2 209 . 20 ARG HG3 H 1.867 0.02 2 210 . 20 ARG HD2 H 3.28 0.02 2 211 . 20 ARG HD3 H 3.27 0.02 2 212 . 20 ARG HE H 7.547 0.02 1 213 . 20 ARG CA C 63.045 0.1 1 214 . 20 ARG CB C 28.579 0.1 1 215 . 20 ARG CG C 28.783 0.1 1 216 . 20 ARG CD C 43.711 0.1 1 217 . 20 ARG N N 121.244 0.1 1 218 . 20 ARG NE N 84.210 0.1 1 219 . 21 PRO HA H 4.209 0.02 1 220 . 21 PRO HB2 H 2.209 0.02 2 221 . 21 PRO HB3 H 1.363 0.02 2 222 . 21 PRO HG2 H 1.922 0.02 1 223 . 21 PRO HG3 H 1.922 0.02 1 224 . 21 PRO HD2 H 3.729 0.02 2 225 . 21 PRO HD3 H 3.647 0.02 2 226 . 21 PRO C C 178.800 0.1 1 227 . 21 PRO CA C 66.405 0.1 1 228 . 21 PRO CB C 31.330 0.1 1 229 . 21 PRO CG C 28.678 0.1 1 230 . 21 PRO CD C 50.514 0.1 1 231 . 22 PHE H H 7.465 0.02 1 232 . 22 PHE HA H 4.283 0.02 1 233 . 22 PHE HB2 H 3.248 0.02 1 234 . 22 PHE HB3 H 3.248 0.02 1 235 . 22 PHE C C 177.900 0.1 1 236 . 22 PHE CA C 60.180 0.1 1 237 . 22 PHE CB C 38.836 0.1 1 238 . 22 PHE N N 115.302 0.1 1 239 . 22 PHE CD1 C 131.918 0.1 1 240 . 22 PHE CD2 C 131.918 0.1 1 241 . 22 PHE CE1 C 131.952 0.1 1 242 . 22 PHE CE2 C 131.952 0.1 1 243 . 22 PHE CZ C 131.70 0.1 1 244 . 22 PHE HD1 H 7.350 0.02 1 245 . 22 PHE HD2 H 7.350 0.02 1 246 . 22 PHE HE1 H 7.436 0.02 1 247 . 22 PHE HE2 H 7.436 0.02 1 248 . 23 LEU H H 8.003 0.02 1 249 . 23 LEU HA H 4.111 0.02 1 250 . 23 LEU HB2 H 1.891 0.02 2 251 . 23 LEU HB3 H 1.283 0.02 2 252 . 23 LEU HG H 1.884 0.02 1 253 . 23 LEU HD1 H 0.833 0.02 2 254 . 23 LEU HD2 H 0.834 0.02 2 255 . 23 LEU C C 179.700 0.1 1 256 . 23 LEU CA C 57.697 0.1 1 257 . 23 LEU CB C 41.908 0.1 1 258 . 23 LEU CD1 C 23.291 0.1 1 259 . 23 LEU CD2 C 23.291 0.1 1 260 . 23 LEU N N 119.925 0.1 1 261 . 24 LEU H H 8.422 0.02 1 262 . 24 LEU HA H 4.478 0.02 1 263 . 24 LEU HB2 H 1.765 0.02 2 264 . 24 LEU HB3 H 1.501 0.02 2 265 . 24 LEU HG H 1.491 0.02 1 266 . 24 LEU HD1 H 0.850 0.02 2 267 . 24 LEU HD2 H 0.832 0.02 2 268 . 24 LEU C C 180.700 0.1 1 269 . 24 LEU CA C 57.040 0.1 1 270 . 24 LEU CB C 41.944 0.1 1 271 . 24 LEU CG C 27.489 0.1 1 272 . 24 LEU CD1 C 23.842 0.1 2 273 . 24 LEU CD2 C 23.56 0.1 2 274 . 24 LEU N N 119.504 0.1 1 275 . 25 ARG H H 7.410 0.02 1 276 . 25 ARG HA H 4.141 0.02 1 277 . 25 ARG HB2 H 2.042 0.02 2 278 . 25 ARG HB3 H 1.993 0.02 2 279 . 25 ARG HG2 H 1.789 0.02 2 280 . 25 ARG HG3 H 1.656 0.02 2 281 . 25 ARG HD2 H 3.217 0.02 2 282 . 25 ARG HD3 H 3.215 0.02 2 283 . 25 ARG HE H 7.275 0.02 1 284 . 25 ARG C C 177.000 0.1 1 285 . 25 ARG CA C 59.191 0.1 1 286 . 25 ARG CB C 30.880 0.1 1 287 . 25 ARG CG C 26.934 0.1 1 288 . 25 ARG CD C 43.750 0.1 1 289 . 25 ARG N N 120.035 0.1 1 290 . 25 ARG NE N 84.936 0.1 1 291 . 26 ASP H H 7.613 0.02 1 292 . 26 ASP HA H 4.893 0.02 1 293 . 26 ASP HB2 H 2.966 0.02 2 294 . 26 ASP HB3 H 2.576 0.02 2 295 . 26 ASP C C 176.100 0.1 1 296 . 26 ASP CA C 54.352 0.1 1 297 . 26 ASP CB C 41.642 0.1 1 298 . 26 ASP N N 117.507 0.1 1 299 . 27 GLY H H 7.901 0.02 1 300 . 27 GLY HA2 H 4.299 0.02 2 301 . 27 GLY HA3 H 3.819 0.02 2 302 . 27 GLY C C 174.300 0.1 1 303 . 27 GLY CA C 46.020 0.1 1 304 . 27 GLY N N 107.312 0.1 1 305 . 28 GLY H H 8.162 0.02 1 306 . 28 GLY HA2 H 4.536 0.02 2 307 . 28 GLY HA3 H 3.737 0.02 2 308 . 28 GLY C C 170.800 0.1 1 309 . 28 GLY CA C 44.647 0.1 1 310 . 28 GLY N N 108.715 0.1 1 311 . 29 ASP H H 8.080 0.02 1 312 . 29 ASP HA H 4.707 0.02 1 313 . 29 ASP HB2 H 2.683 0.02 2 314 . 29 ASP HB3 H 2.267 0.02 2 315 . 29 ASP C C 174.200 0.1 1 316 . 29 ASP CA C 53.347 0.1 1 317 . 29 ASP CB C 43.751 0.1 1 318 . 29 ASP N N 113.023 0.1 1 319 . 30 CYS H H 9.360 0.02 1 320 . 30 CYS HA H 5.301 0.02 1 321 . 30 CYS HB2 H 2.623 0.02 2 322 . 30 CYS HB3 H 2.497 0.02 2 323 . 30 CYS C C 172.400 0.1 1 324 . 30 CYS CA C 57.049 0.1 1 325 . 30 CYS CB C 31.081 0.1 1 326 . 30 CYS N N 118.900 0.1 1 327 . 31 THR H H 8.980 0.02 1 328 . 31 THR HA H 4.532 0.02 1 329 . 31 THR HB H 3.939 0.02 1 330 . 31 THR HG2 H 1.139 0.02 1 331 . 31 THR C C 173.300 0.1 1 332 . 31 THR CA C 61.623 0.1 1 333 . 31 THR CB C 72.055 0.1 1 334 . 31 THR CG2 C 21.968 0.1 1 335 . 31 THR N N 121.138 0.1 1 336 . 32 LEU H H 9.152 0.02 1 337 . 32 LEU HA H 4.232 0.02 1 338 . 32 LEU HB2 H 1.859 0.02 2 339 . 32 LEU HB3 H 0.944 0.02 2 340 . 32 LEU HG H 1.117 0.02 1 341 . 32 LEU HD1 H 0.081 0.02 2 342 . 32 LEU HD2 H 0.780 0.02 2 343 . 32 LEU C C 174.868 0.1 1 344 . 32 LEU CA C 55.614 0.1 1 345 . 32 LEU CB C 42.524 0.1 1 346 . 32 LEU CD1 C 26.402 0.1 2 347 . 32 LEU CD2 C 24.349 0.1 2 348 . 32 LEU N N 128.927 0.1 1 349 . 33 VAL H H 8.739 0.02 1 350 . 33 VAL HA H 4.078 0.02 1 351 . 33 VAL HB H 1.706 0.02 1 352 . 33 VAL HG1 H 0.862 0.02 1 353 . 33 VAL HG2 H 0.862 0.02 1 354 . 33 VAL C C 175.500 0.1 1 355 . 33 VAL CA C 64.835 0.1 1 356 . 33 VAL CB C 32.901 0.1 1 357 . 33 VAL CG1 C 22.090 0.1 2 358 . 33 VAL CG2 C 22.091 0.1 2 359 . 33 VAL N N 128.395 0.1 1 360 . 34 ASP H H 7.892 0.02 1 361 . 34 ASP HA H 5.019 0.02 1 362 . 34 ASP HB2 H 2.848 0.02 2 363 . 34 ASP HB3 H 2.466 0.02 2 364 . 34 ASP C C 174.200 0.1 1 365 . 34 ASP CA C 54.195 0.1 1 366 . 34 ASP CB C 44.684 0.1 1 367 . 34 ASP N N 113.922 0.1 1 368 . 35 VAL H H 8.841 0.02 1 369 . 35 VAL HA H 4.925 0.02 1 370 . 35 VAL HB H 2.093 0.02 1 371 . 35 VAL HG1 H 0.955 0.02 2 372 . 35 VAL HG2 H 0.779 0.02 2 373 . 35 VAL C C 174.400 0.1 1 374 . 35 VAL CA C 62.196 0.1 1 375 . 35 VAL CB C 34.483 0.1 1 376 . 35 VAL CG1 C 21.160 0.1 2 377 . 35 VAL CG2 C 23.076 0.1 2 378 . 35 VAL N N 119.120 0.1 1 379 . 36 GLU H H 8.732 0.02 1 380 . 36 GLU HA H 4.583 0.02 1 381 . 36 GLU HB2 H 1.918 0.02 2 382 . 36 GLU HB3 H 1.929 0.02 2 383 . 36 GLU HG2 H 2.202 0.02 2 384 . 36 GLU HG3 H 2.136 0.02 2 385 . 36 GLU C C 175.800 0.1 1 386 . 36 GLU CA C 55.966 0.1 1 387 . 36 GLU CB C 32.560 0.1 1 388 . 36 GLU CG C 36.505 0.1 1 389 . 36 GLU N N 127.119 0.1 1 390 . 37 ASP H H 9.450 0.02 1 391 . 37 ASP HA H 4.322 0.02 1 392 . 37 ASP HB2 H 2.954 0.02 2 393 . 37 ASP HB3 H 2.713 0.02 2 394 . 37 ASP C C 175.400 0.1 1 395 . 37 ASP CA C 55.977 0.1 1 396 . 37 ASP CB C 40.087 0.1 1 397 . 37 ASP N N 127.306 0.1 1 398 . 38 GLY H H 8.481 0.02 1 399 . 38 GLY HA2 H 3.496 0.02 2 400 . 38 GLY HA3 H 4.276 0.02 2 401 . 38 GLY C C 173.000 0.1 1 402 . 38 GLY CA C 45.889 0.1 1 403 . 38 GLY N N 102.712 0.1 1 404 . 39 ILE H H 8.164 0.02 1 405 . 39 ILE HA H 4.601 0.02 1 406 . 39 ILE HB H 2.159 0.02 1 407 . 39 ILE HG12 H 1.548 0.02 2 408 . 39 ILE HG13 H 1.148 0.02 2 409 . 39 ILE HG2 H 0.726 0.02 1 410 . 39 ILE HD1 H 0.842 0.02 1 411 . 39 ILE C C 175.900 0.1 1 412 . 39 ILE CA C 60.120 0.1 1 413 . 39 ILE CB C 37.394 0.1 1 414 . 39 ILE CG1 C 27.234 0.1 1 415 . 39 ILE CG2 C 17.761 0.1 1 416 . 39 ILE CD1 C 12.564 0.1 1 417 . 39 ILE N N 122.442 0.1 1 418 . 40 VAL H H 8.730 0.02 1 419 . 40 VAL HA H 4.211 0.02 1 420 . 40 VAL HB H 2.067 0.02 1 421 . 40 VAL HG1 H 0.984 0.02 2 422 . 40 VAL HG2 H 0.753 0.02 2 423 . 40 VAL C C 174.000 0.1 1 424 . 40 VAL CA C 62.251 0.1 1 425 . 40 VAL CB C 33.294 0.1 1 426 . 40 VAL CG1 C 23.320 0.1 2 427 . 40 VAL CG2 C 21.742 0.1 2 428 . 40 VAL N N 128.642 0.1 1 429 . 41 LYS H H 8.944 0.02 1 430 . 41 LYS HA H 5.250 0.02 1 431 . 41 LYS HB2 H 1.671 0.02 2 432 . 41 LYS HB3 H 1.575 0.02 2 433 . 41 LYS HG2 H 1.376 0.02 2 434 . 41 LYS HG3 H 1.272 0.02 2 435 . 41 LYS HD2 H 1.560 0.02 2 436 . 41 LYS HD3 H 1.628 0.02 2 437 . 41 LYS HE2 H 2.885 0.02 2 438 . 41 LYS HE3 H 2.953 0.02 2 439 . 41 LYS C C 175.000 0.1 1 440 . 41 LYS CA C 55.440 0.1 1 441 . 41 LYS CB C 33.617 0.1 1 442 . 41 LYS CG C 25.873 0.1 1 443 . 41 LYS CD C 29.843 0.1 1 444 . 41 LYS CE C 42.621 0.1 1 445 . 41 LYS N N 127.904 0.1 1 446 . 42 LEU H H 8.713 0.02 1 447 . 42 LEU HA H 5.103 0.02 1 448 . 42 LEU HB2 H 1.361 0.02 1 449 . 42 LEU HB3 H 1.361 0.02 1 450 . 42 LEU HG H 1.485 0.02 1 451 . 42 LEU HD1 H 0.643 0.02 2 452 . 42 LEU HD2 H 0.833 0.02 2 453 . 42 LEU C C 175.400 0.1 1 454 . 42 LEU CA C 53.311 0.1 1 455 . 42 LEU CB C 46.297 0.1 1 456 . 42 LEU CG C 24.990 0.1 1 457 . 42 LEU CD1 C 25.941 0.1 2 458 . 42 LEU CD2 C 25.308 0.1 2 459 . 42 LEU N N 122.001 0.1 1 460 . 43 GLN H H 8.941 0.02 1 461 . 43 GLN HA H 4.846 0.02 1 462 . 43 GLN HB2 H 1.851 0.02 2 463 . 43 GLN HB3 H 1.754 0.02 2 464 . 43 GLN HG2 H 2.135 0.02 2 465 . 43 GLN HG3 H 2.045 0.02 2 466 . 43 GLN C C 175.000 0.1 1 467 . 43 GLN CA C 54.712 0.1 1 468 . 43 GLN CB C 31.129 0.1 1 469 . 43 GLN CG C 34.307 0.1 1 470 . 43 GLN N N 122.003 0.1 1 471 . 44 LEU H H 8.922 0.02 1 472 . 44 LEU HA H 4.911 0.02 1 473 . 44 LEU HB2 H 1.572 0.02 2 474 . 44 LEU HB3 H 1.358 0.02 2 475 . 44 LEU HG H 1.410 0.02 1 476 . 44 LEU HD1 H 0.748 0.02 1 477 . 44 LEU HD2 H 0.748 0.02 1 478 . 44 LEU C C 174.955 0.1 1 479 . 44 LEU CA C 53.993 0.1 1 480 . 44 LEU CB C 44.463 0.1 1 481 . 44 LEU CG C 27.672 0.1 1 482 . 44 LEU CD1 C 25.086 0.1 1 483 . 44 LEU CD2 C 25.086 0.1 1 484 . 44 LEU N N 125.645 0.1 1 485 . 45 HIS H H 8.223 0.02 1 486 . 45 HIS HA H 4.835 0.02 1 487 . 45 HIS HB2 H 3.158 0.02 2 488 . 45 HIS HB3 H 2.850 0.02 2 489 . 45 HIS C C 174.500 0.1 1 490 . 45 HIS CA C 55.011 0.1 1 491 . 45 HIS CB C 32.326 0.1 1 492 . 45 HIS N N 119.291 0.1 1 493 . 45 HIS CD2 C 121.460 0.1 2 494 . 45 HIS HD2 H 6.733 0.02 2 495 . 46 GLY H H 8.571 0.02 1 496 . 46 GLY HA2 H 4.225 0.02 2 497 . 46 GLY HA3 H 3.963 0.02 2 498 . 46 GLY C C 174.200 0.1 1 499 . 46 GLY CA C 44.956 0.1 1 500 . 46 GLY N N 109.214 0.1 1 501 . 47 ALA H H 8.502 0.02 1 502 . 47 ALA HA H 4.292 0.02 1 503 . 47 ALA HB H 1.416 0.02 1 504 . 47 ALA C C 178.316 0.1 1 505 . 47 ALA CA C 53.308 0.1 1 506 . 47 ALA CB C 19.554 0.1 1 507 . 47 ALA N N 124.345 0.1 1 508 . 48 CYS H H 8.491 0.02 1 509 . 48 CYS HA H 4.433 0.02 1 510 . 48 CYS HB2 H 2.966 0.02 2 511 . 48 CYS HB3 H 2.928 0.02 2 512 . 48 CYS C C 175.200 0.1 1 513 . 48 CYS CA C 59.365 0.1 1 514 . 48 CYS CB C 27.807 0.1 1 515 . 48 CYS N N 117.210 0.1 1 516 . 49 GLY H H 8.423 0.02 1 517 . 49 GLY HA2 H 4.098 0.02 2 518 . 49 GLY HA3 H 3.957 0.02 2 519 . 49 GLY C C 174.500 0.1 1 520 . 49 GLY CA C 45.803 0.1 1 521 . 49 GLY N N 110.529 0.1 1 522 . 50 THR H H 7.973 0.02 1 523 . 50 THR HA H 4.360 0.02 1 524 . 50 THR HB H 4.350 0.02 1 525 . 50 THR HG2 H 1.227 0.02 1 526 . 50 THR C C 174.451 0.1 1 527 . 50 THR CA C 62.54 0.1 1 528 . 50 THR CB C 70.170 0.1 1 529 . 50 THR CG2 C 22.087 0.1 1 530 . 50 THR N N 112.035 0.1 1 531 . 51 CYS H H 8.295 0.02 1 532 . 51 CYS HA H 4.417 0.02 1 533 . 51 CYS HB2 H 3.194 0.02 2 534 . 51 CYS HB3 H 3.074 0.02 2 535 . 51 CYS CA C 57.555 0.1 1 536 . 51 CYS CB C 30.446 0.1 1 537 . 51 CYS N N 122.218 0.1 1 538 . 52 PRO HA H 4.470 0.02 1 539 . 52 PRO HB2 H 2.39 0.02 2 540 . 52 PRO HB3 H 2.090 0.02 2 541 . 52 PRO HG2 H 2.113 0.02 2 542 . 52 PRO HG3 H 2.011 0.02 2 543 . 52 PRO HD2 H 3.875 0.02 2 544 . 52 PRO HD3 H 3.873 0.02 2 545 . 52 PRO C C 177.900 0.1 1 546 . 52 PRO CA C 65.080 0.1 1 547 . 52 PRO CB C 32.758 0.1 1 548 . 52 PRO CG C 27.806 0.1 1 549 . 52 PRO CD C 51.257 0.1 1 550 . 53 SER H H 8.444 0.02 1 551 . 53 SER HA H 4.373 0.02 1 552 . 53 SER HB2 H 3.986 0.02 2 553 . 53 SER HB3 H 3.954 0.02 2 554 . 53 SER C C 175.800 0.1 1 555 . 53 SER CA C 60.329 0.1 1 556 . 53 SER CB C 63.246 0.1 1 557 . 53 SER N N 114.011 0.1 1 558 . 54 SER H H 8.194 0.02 1 559 . 54 SER HA H 4.521 0.02 1 560 . 54 SER HB2 H 4.001 0.02 2 561 . 54 SER HB3 H 3.940 0.02 2 562 . 54 SER C C 176.100 0.1 1 563 . 54 SER CA C 59.942 0.1 1 564 . 54 SER CB C 63.826 0.1 1 565 . 54 SER N N 117.733 0.1 1 566 . 55 THR H H 8.213 0.02 1 567 . 55 THR HA H 4.120 0.02 1 568 . 55 THR HB H 4.287 0.02 1 569 . 55 THR HG2 H 1.165 0.02 1 570 . 55 THR C C 175.600 0.1 1 571 . 55 THR CA C 65.138 0.1 1 572 . 55 THR CB C 69.050 0.1 1 573 . 55 THR CG2 C 22.658 0.1 1 574 . 55 THR N N 116.046 0.1 1 575 . 56 ILE H H 7.804 0.02 1 576 . 56 ILE HA H 3.905 0.02 1 577 . 56 ILE HB H 1.969 0.02 1 578 . 56 ILE HG12 H 1.649 0.02 2 579 . 56 ILE HG13 H 1.280 0.02 2 580 . 56 ILE HG2 H 0.978 0.02 1 581 . 56 ILE HD1 H 0.916 0.02 1 582 . 56 ILE C C 178.100 0.1 1 583 . 56 ILE CA C 64.575 0.1 1 584 . 56 ILE CB C 38.279 0.1 1 585 . 56 ILE CG1 C 28.867 0.1 1 586 . 56 ILE CG2 C 17.511 0.1 1 587 . 56 ILE CD1 C 13.262 0.1 1 588 . 56 ILE N N 122.102 0.1 1 589 . 57 THR H H 7.893 0.02 1 590 . 57 THR HA H 4.104 0.02 1 591 . 57 THR HB H 4.286 0.02 1 592 . 57 THR HG2 H 1.289 0.02 1 593 . 57 THR C C 177.000 0.1 1 594 . 57 THR CA C 65.256 0.1 1 595 . 57 THR CB C 69.007 0.1 1 596 . 57 THR CG2 C 22.503 0.1 1 597 . 57 THR N N 116.231 0.1 1 598 . 58 LEU H H 7.904 0.02 1 599 . 58 LEU HA H 4.185 0.02 1 600 . 58 LEU HB2 H 1.811 0.02 2 601 . 58 LEU HB3 H 1.633 0.02 2 602 . 58 LEU HG H 1.662 0.02 1 603 . 58 LEU HD1 H 0.909 0.02 1 604 . 58 LEU HD2 H 0.909 0.02 1 605 . 58 LEU C C 178.500 0.1 1 606 . 58 LEU CA C 58.181 0.1 1 607 . 58 LEU CB C 42.496 0.1 1 608 . 58 LEU CG C 27.463 0.1 1 609 . 58 LEU CD1 C 25.417 0.1 1 610 . 58 LEU CD2 C 25.417 0.1 1 611 . 58 LEU N N 124.232 0.1 1 612 . 59 LYS H H 8.382 0.02 1 613 . 59 LYS HA H 3.676 0.02 1 614 . 59 LYS HB2 H 1.945 0.02 2 615 . 59 LYS HB3 H 1.789 0.02 2 616 . 59 LYS HG2 H 1.380 0.02 2 617 . 59 LYS HG3 H 1.276 0.02 2 618 . 59 LYS HD2 H 1.633 0.02 2 619 . 59 LYS HD3 H 1.629 0.02 2 620 . 59 LYS HE2 H 2.838 0.02 2 621 . 59 LYS HE3 H 2.956 0.02 2 622 . 59 LYS C C 177.900 0.1 1 623 . 59 LYS CA C 60.800 0.1 1 624 . 59 LYS CB C 32.680 0.1 1 625 . 59 LYS CG C 25.660 0.1 1 626 . 59 LYS CD C 29.976 0.1 1 627 . 59 LYS CE C 42.304 0.1 1 628 . 59 LYS N N 118.911 0.1 1 629 . 60 ALA H H 8.043 0.02 1 630 . 60 ALA HA H 4.257 0.02 1 631 . 60 ALA HB H 1.522 0.02 1 632 . 60 ALA C C 181.000 0.1 1 633 . 60 ALA CA C 55.189 0.1 1 634 . 60 ALA CB C 18.400 0.1 1 635 . 60 ALA N N 119.808 0.1 1 636 . 61 GLY H H 8.062 0.02 1 637 . 61 GLY HA2 H 3.875 0.02 2 638 . 61 GLY HA3 H 4.024 0.02 2 639 . 61 GLY C C 176.900 0.1 1 640 . 61 GLY CA C 47.218 0.1 1 641 . 61 GLY N N 106.424 0.1 1 642 . 62 ILE H H 8.021 0.02 1 643 . 62 ILE HA H 3.607 0.02 1 644 . 62 ILE HB H 1.804 0.02 1 645 . 62 ILE HG12 H 1.829 0.02 2 646 . 62 ILE HG13 H 0.860 0.02 2 647 . 62 ILE HG2 H 0.705 0.02 1 648 . 62 ILE HD1 H 0.761 0.02 1 649 . 62 ILE C C 177.180 0.1 1 650 . 62 ILE CA C 65.394 0.1 1 651 . 62 ILE CB C 38.699 0.1 1 652 . 62 ILE CG1 C 29.602 0.1 1 653 . 62 ILE CG2 C 17.723 0.1 1 654 . 62 ILE CD1 C 14.780 0.1 1 655 . 62 ILE N N 123.601 0.1 1 656 . 63 GLU H H 8.617 0.02 1 657 . 63 GLU HA H 3.616 0.02 1 658 . 63 GLU HB2 H 2.102 0.02 2 659 . 63 GLU HB3 H 2.103 0.02 2 660 . 63 GLU HG2 H 2.157 0.02 2 661 . 63 GLU HG3 H 2.160 0.02 2 662 . 63 GLU C C 177.800 0.1 1 663 . 63 GLU CA C 60.946 0.1 1 664 . 63 GLU CB C 30.306 0.1 1 665 . 63 GLU CG C 37.327 0.1 1 666 . 63 GLU N N 119.383 0.1 1 667 . 64 ARG H H 8.023 0.02 1 668 . 64 ARG HA H 4.108 0.02 1 669 . 64 ARG HB2 H 1.963 0.02 2 670 . 64 ARG HB3 H 1.904 0.02 2 671 . 64 ARG HG2 H 1.787 0.02 2 672 . 64 ARG HG3 H 1.606 0.02 2 673 . 64 ARG HD2 H 3.224 0.02 1 674 . 64 ARG HD3 H 3.224 0.02 1 675 . 64 ARG HE H 7.385 0.02 1 676 . 64 ARG C C 178.500 0.1 1 677 . 64 ARG CA C 59.873 0.1 1 678 . 64 ARG CB C 30.265 0.1 1 679 . 64 ARG CG C 27.383 0.1 1 680 . 64 ARG CD C 43.750 0.1 1 681 . 64 ARG N N 118.106 0.1 1 682 . 64 ARG NE N 84.606 0.1 1 683 . 65 ALA H H 7.482 0.02 1 684 . 65 ALA HA H 4.216 0.02 1 685 . 65 ALA HB H 1.429 0.02 1 686 . 65 ALA C C 180.200 0.1 1 687 . 65 ALA CA C 55.327 0.1 1 688 . 65 ALA CB C 18.928 0.1 1 689 . 65 ALA N N 120.734 0.1 1 690 . 66 LEU H H 8.373 0.02 1 691 . 66 LEU HA H 3.957 0.02 1 692 . 66 LEU HB2 H 1.878 0.02 2 693 . 66 LEU HB3 H 1.097 0.02 2 694 . 66 LEU HG H 1.885 0.02 1 695 . 66 LEU HD1 H 0.856 0.02 2 696 . 66 LEU HD2 H 0.745 0.02 2 697 . 66 LEU C C 178.200 0.1 1 698 . 66 LEU CA C 58.303 0.1 1 699 . 66 LEU CB C 42.202 0.1 1 700 . 66 LEU CG C 26.889 0.1 1 701 . 66 LEU CD1 C 24.595 0.1 2 702 . 66 LEU CD2 C 23.267 0.1 2 703 . 66 LEU N N 115.619 0.1 1 704 . 67 HIS H H 8.300 0.02 1 705 . 67 HIS HA H 4.430 0.02 1 706 . 67 HIS HB2 H 3.300 0.02 2 707 . 67 HIS HB3 H 3.239 0.02 2 708 . 67 HIS C C 177.300 0.1 1 709 . 67 HIS CA C 58.696 0.1 1 710 . 67 HIS CB C 28.813 0.1 1 711 . 67 HIS N N 114.732 0.1 1 712 . 67 HIS CD2 C 120.83 0.1 2 713 . 67 HIS HD2 H 7.295 0.02 2 714 . 67 HIS CE1 C 137.91 0.1 2 715 . 67 HIS HE1 H 7.241 0.02 2 716 . 68 GLU H H 7.905 0.02 1 717 . 68 GLU HA H 4.092 0.02 1 718 . 68 GLU HB2 H 2.204 0.02 2 719 . 68 GLU HB3 H 2.090 0.02 2 720 . 68 GLU HG2 H 2.370 0.02 2 721 . 68 GLU HG3 H 2.440 0.02 2 722 . 68 GLU C C 178.300 0.1 1 723 . 68 GLU CA C 58.897 0.1 1 724 . 68 GLU CB C 30.519 0.1 1 725 . 68 GLU CG C 36.857 0.1 1 726 . 68 GLU N N 116.406 0.1 1 727 . 69 GLU H H 7.800 0.02 1 728 . 69 GLU HA H 4.444 0.02 1 729 . 69 GLU HB2 H 2.180 0.02 2 730 . 69 GLU HB3 H 1.897 0.02 2 731 . 69 GLU HG2 H 2.424 0.02 2 732 . 69 GLU HG3 H 2.251 0.02 2 733 . 69 GLU C C 176.500 0.1 1 734 . 69 GLU CA C 58.201 0.1 1 735 . 69 GLU CB C 33.313 0.1 1 736 . 69 GLU CG C 37.243 0.1 1 737 . 69 GLU N N 114.738 0.1 1 738 . 70 VAL H H 8.503 0.02 1 739 . 70 VAL HA H 4.514 0.02 1 740 . 70 VAL HB H 2.295 0.02 1 741 . 70 VAL HG1 H 0.806 0.02 2 742 . 70 VAL HG2 H 0.784 0.02 2 743 . 70 VAL CA C 59.721 0.1 1 744 . 70 VAL CB C 32.164 0.1 1 745 . 70 VAL CG1 C 22.580 0.1 2 746 . 70 VAL CG2 C 21.432 0.1 2 747 . 70 VAL N N 120.418 0.1 1 748 . 71 PRO HA H 4.347 0.02 1 749 . 71 PRO HB2 H 2.312 0.02 2 750 . 71 PRO HB3 H 1.861 0.02 2 751 . 71 PRO HG2 H 2.067 0.02 2 752 . 71 PRO HG3 H 1.939 0.02 2 753 . 71 PRO HD2 H 3.716 0.02 1 754 . 71 PRO HD3 H 3.716 0.02 1 755 . 71 PRO C C 177.600 0.1 1 756 . 71 PRO CA C 64.166 0.1 1 757 . 71 PRO CB C 32.167 0.1 1 758 . 71 PRO CG C 27.743 0.1 1 759 . 71 PRO CD C 50.993 0.1 1 760 . 72 GLY H H 8.531 0.02 1 761 . 72 GLY HA2 H 4.037 0.02 2 762 . 72 GLY HA3 H 3.692 0.02 2 763 . 72 GLY C C 174.700 0.1 1 764 . 72 GLY CA C 45.447 0.1 1 765 . 72 GLY N N 108.123 0.1 1 766 . 73 VAL H H 7.461 0.02 1 767 . 73 VAL HA H 3.779 0.02 1 768 . 73 VAL HB H 1.912 0.02 1 769 . 73 VAL HG1 H 0.550 0.02 2 770 . 73 VAL HG2 H 0.756 0.02 2 771 . 73 VAL C C 175.900 0.1 1 772 . 73 VAL CA C 64.359 0.1 1 773 . 73 VAL CB C 31.933 0.1 1 774 . 73 VAL CG1 C 21.201 0.1 2 775 . 73 VAL CG2 C 23.267 0.1 2 776 . 73 VAL N N 119.602 0.1 1 777 . 74 ILE H H 9.723 0.02 1 778 . 74 ILE HA H 4.224 0.02 1 779 . 74 ILE HB H 1.750 0.02 1 780 . 74 ILE HG12 H 1.645 0.02 2 781 . 74 ILE HG13 H 1.235 0.02 2 782 . 74 ILE HG2 H 0.947 0.02 1 783 . 74 ILE HD1 H 0.897 0.02 1 784 . 74 ILE C C 176.600 0.1 1 785 . 74 ILE CA C 62.521 0.1 1 786 . 74 ILE CB C 39.564 0.1 1 787 . 74 ILE CG1 C 27.710 0.1 1 788 . 74 ILE CG2 C 17.619 0.1 1 789 . 74 ILE CD1 C 12.448 0.1 1 790 . 74 ILE N N 129.741 0.1 1 791 . 75 GLU H H 7.580 0.02 1 792 . 75 GLU HA H 4.696 0.02 1 793 . 75 GLU HB2 H 2.059 0.02 2 794 . 75 GLU HB3 H 2.063 0.02 2 795 . 75 GLU HG2 H 2.167 0.02 2 796 . 75 GLU HG3 H 1.974 0.02 2 797 . 75 GLU C C 173.400 0.1 1 798 . 75 GLU CA C 55.202 0.1 1 799 . 75 GLU CB C 34.085 0.1 1 800 . 75 GLU CG C 35.840 0.1 1 801 . 75 GLU N N 116.735 0.1 1 802 . 76 VAL H H 8.891 0.02 1 803 . 76 VAL HA H 4.772 0.02 1 804 . 76 VAL HB H 1.948 0.02 1 805 . 76 VAL HG1 H 0.722 0.02 2 806 . 76 VAL HG2 H 0.699 0.02 2 807 . 76 VAL C C 174.200 0.1 1 808 . 76 VAL CA C 61.015 0.1 1 809 . 76 VAL CB C 33.533 0.1 1 810 . 76 VAL CG1 C 21.902 0.1 1 811 . 76 VAL CG2 C 21.902 0.1 1 812 . 76 VAL N N 122.101 0.1 1 813 . 77 GLU H H 9.494 0.02 1 814 . 77 GLU HA H 4.602 0.02 1 815 . 77 GLU HB2 H 1.837 0.02 2 816 . 77 GLU HB3 H 1.756 0.02 2 817 . 77 GLU HG2 H 2.149 0.02 2 818 . 77 GLU HG3 H 1.978 0.02 2 819 . 77 GLU C C 174.600 0.1 1 820 . 77 GLU CA C 54.591 0.1 1 821 . 77 GLU CB C 33.519 0.1 1 822 . 77 GLU CG C 35.830 0.1 1 823 . 77 GLU N N 129.219 0.1 1 824 . 78 GLN H H 8.790 0.02 1 825 . 78 GLN HA H 4.921 0.02 1 826 . 78 GLN HB2 H 1.866 0.02 2 827 . 78 GLN HB3 H 1.610 0.02 2 828 . 78 GLN HG2 H 2.059 0.02 1 829 . 78 GLN HG3 H 1.733 0.02 1 830 . 78 GLN HE22 H 6.857 0.02 1 831 . 78 GLN HE21 H 7.646 0.02 1 832 . 78 GLN C C 175.200 0.1 1 833 . 78 GLN CA C 55.063 0.1 1 834 . 78 GLN CB C 29.654 0.1 1 835 . 78 GLN CG C 34.268 0.1 1 836 . 78 GLN N N 125.428 0.1 1 837 . 78 GLN NE2 N 110.542 0.1 1 838 . 79 VAL H H 8.383 0.02 1 839 . 79 VAL HA H 4.420 0.02 1 840 . 79 VAL HB H 1.992 0.02 1 841 . 79 VAL HG1 H 0.840 0.02 2 842 . 79 VAL HG2 H 0.685 0.02 2 843 . 79 VAL C C 174.400 0.1 1 844 . 79 VAL CA C 60.006 0.1 1 845 . 79 VAL CB C 34.366 0.1 1 846 . 79 VAL CG1 C 21.009 0.1 2 847 . 79 VAL CG2 C 21.902 0.1 2 848 . 79 VAL N N 121.725 0.1 1 849 . 80 PHE H H 8.710 0.02 1 850 . 80 PHE HA H 4.788 0.02 1 851 . 80 PHE HB2 H 3.132 0.02 2 852 . 80 PHE HB3 H 2.820 0.02 2 853 . 80 PHE C C 175.400 0.1 1 854 . 80 PHE CA C 57.495 0.1 1 855 . 80 PHE CB C 40.397 0.1 1 856 . 80 PHE N N 122.240 0.1 1 857 . 80 PHE CD1 C 132.188 0.1 1 858 . 80 PHE CD2 C 132.188 0.1 1 859 . 80 PHE CE1 C 132.0 0.1 1 860 . 80 PHE CE2 C 132.0 0.1 1 861 . 80 PHE CZ C 131.7 0.1 1 862 . 80 PHE HE1 H 7.25 0.02 1 863 . 80 PHE HE2 H 7.25 0.02 1 864 . 80 PHE HZ H 7.25 0.02 1 865 . 80 PHE HD1 H 7.25 0.02 1 866 . 80 PHE HD2 H 7.25 0.02 1 867 . 81 LEU H H 8.312 0.02 1 868 . 81 LEU HA H 4.374 0.02 1 869 . 81 LEU HB2 H 1.527 0.02 2 870 . 81 LEU HB3 H 1.523 0.02 2 871 . 81 LEU HG H 1.477 0.02 1 872 . 81 LEU HD1 H 0.822 0.02 2 873 . 81 LEU HD2 H 0.774 0.02 2 874 . 81 LEU C C 176.800 0.1 1 875 . 81 LEU CA C 55.170 0.1 1 876 . 81 LEU CB C 43.007 0.1 1 877 . 81 LEU CG C 27.489 0.1 1 878 . 81 LEU CD1 C 23.842 0.1 2 879 . 81 LEU CD2 C 25.086 0.1 2 880 . 81 LEU N N 124.014 0.1 1 881 . 82 GLU H H 8.554 0.02 1 882 . 82 GLU HA H 4.310 0.02 1 883 . 82 GLU HB2 H 1.985 0.02 2 884 . 82 GLU HB3 H 2.014 0.02 2 885 . 82 GLU HG2 H 2.279 0.02 2 886 . 82 GLU HG3 H 2.059 0.02 2 887 . 82 GLU C C 176.100 0.1 1 888 . 82 GLU CA C 56.925 0.1 1 889 . 82 GLU CB C 30.633 0.1 1 890 . 82 GLU CG C 36.439 0.1 1 891 . 82 GLU N N 121.447 0.1 1 stop_ save_