data_5899 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of BeF3-Activated Spo0F, 20 conformers ; _BMRB_accession_number 5899 _BMRB_flat_file_name bmr5899.str _Entry_type original _Submission_date 2003-08-07 _Accession_date 2003-08-07 _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 Gardino A. K. . 2 Volkman B. F. . 3 Cho H. S. . 4 Lee S. Y. . 5 Wemmer D. E. . 6 Kern D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 658 "13C chemical shifts" 413 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-10-06 original author . stop_ _Original_release_date 2003-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR Solution Structure of BeF(3)(-)-activated Spo0F Reveals the Conformational Switch in a Phosphorelay System ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22758621 _PubMed_ID 12875849 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gardino A. K. . 2 Volkman B. F. . 3 Cho H. S. . 4 Lee S. Y. . 5 Wemmer D. E. . 6 Kern D. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 331 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 245 _Page_last 254 _Year 2003 _Details . loop_ _Keyword sporulation '(beta/alpha)5 barrel' 'response regulator' phosphorelay beryllofluoride 'two-component systems' stop_ save_ ################################## # Molecular system description # ################################## save_system_phosphotransferase_F _Saveframe_category molecular_system _Mol_system_name 'Sporulation initiation phosphotransferase F' _Abbreviation_common 'Sporulation initiation phosphotransferase F' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurotoxin BmK37' $phosphotransferase_F stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monmer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_phosphotransferase_F _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Sporulation initiation phosphotransferase F' _Abbreviation_common 'Sporulation initiation phosphotransferase F' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MMNEKILIVDDQYGIRILLN EVFNKEGYQTFQAANGLQAL DIVTKERPDLVLLDMKIPGM DGIEILKRMKVIDENIRVII MTAYGELDMIQESKELGALT HFAKPFDIDEIRDAVKKYLP LKSN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 ASN 4 GLU 5 LYS 6 ILE 7 LEU 8 ILE 9 VAL 10 ASP 11 ASP 12 GLN 13 TYR 14 GLY 15 ILE 16 ARG 17 ILE 18 LEU 19 LEU 20 ASN 21 GLU 22 VAL 23 PHE 24 ASN 25 LYS 26 GLU 27 GLY 28 TYR 29 GLN 30 THR 31 PHE 32 GLN 33 ALA 34 ALA 35 ASN 36 GLY 37 LEU 38 GLN 39 ALA 40 LEU 41 ASP 42 ILE 43 VAL 44 THR 45 LYS 46 GLU 47 ARG 48 PRO 49 ASP 50 LEU 51 VAL 52 LEU 53 LEU 54 ASP 55 MET 56 LYS 57 ILE 58 PRO 59 GLY 60 MET 61 ASP 62 GLY 63 ILE 64 GLU 65 ILE 66 LEU 67 LYS 68 ARG 69 MET 70 LYS 71 VAL 72 ILE 73 ASP 74 GLU 75 ASN 76 ILE 77 ARG 78 VAL 79 ILE 80 ILE 81 MET 82 THR 83 ALA 84 TYR 85 GLY 86 GLU 87 LEU 88 ASP 89 MET 90 ILE 91 GLN 92 GLU 93 SER 94 LYS 95 GLU 96 LEU 97 GLY 98 ALA 99 LEU 100 THR 101 HIS 102 PHE 103 ALA 104 LYS 105 PRO 106 PHE 107 ASP 108 ILE 109 ASP 110 GLU 111 ILE 112 ARG 113 ASP 114 ALA 115 VAL 116 LYS 117 LYS 118 TYR 119 LEU 120 PRO 121 LEU 122 LYS 123 SER 124 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 15008 Spo0FH101A 100.00 132 99.19 99.19 1.19e-80 BMRB 15009 Spo0FI90A 100.00 144 99.19 99.19 3.22e-82 BMRB 15010 Spo0FL66A 100.00 132 99.19 99.19 1.64e-81 BMRB 15011 Spo0FY13A 100.00 132 99.19 99.19 5.68e-81 PDB 1F51 "A Transient Interaction Between Two Phosphorelay Proteins Trapped In A Crystal Lattice Reveals The Mechanism Of Molecular Recog" 95.97 119 99.16 99.16 8.67e-77 PDB 1FSP "Nmr Solution Structure Of Bacillus Subtilis Spo0f Protein, 20 Structures" 100.00 124 100.00 100.00 6.28e-82 PDB 1NAT "Crystal Structure Of Spoof From Bacillus Subtilis" 100.00 124 100.00 100.00 6.28e-82 PDB 1PEY "Crystal Structure Of The Response Regulator Spo0f Complexed With Mn2+" 100.00 124 99.19 99.19 8.82e-81 PDB 1PUX "Nmr Solution Structure Of Bef3-Activated Spo0f, 20 Conformers" 100.00 124 100.00 100.00 6.28e-82 PDB 1SRR "Crystal Structure Of A Phosphatase Resistant Mutant Of Sporulation Response Regulator Spo0f From Bacillus Subtilis" 100.00 124 99.19 99.19 8.82e-81 PDB 2FSP "Nmr Solution Structure Of Bacillus Subtilis Spo0f Protein, Minimized Average Structure" 100.00 124 100.00 100.00 6.28e-82 PDB 2FTK "Berylloflouride Spo0f Complex With Spo0b" 100.00 124 98.39 98.39 8.64e-80 PDB 2JVI "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant H101a From Bacillus Subtilis" 100.00 132 99.19 99.19 1.19e-80 PDB 2JVJ "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant I90a From Bacillus Subtilis" 100.00 132 99.19 99.19 1.67e-81 PDB 2JVK "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant L66a From Bacillus Subtilis" 100.00 132 99.19 99.19 1.64e-81 PDB 3Q15 "Crystal Structure Of Raph Complexed With Spo0f" 100.00 126 100.00 100.00 7.16e-82 DBJ BAI87374 "two-component response regulator [Bacillus subtilis subsp. natto BEST195]" 100.00 124 100.00 100.00 6.28e-82 DBJ BAM55796 "two-component response regulator [Bacillus subtilis BEST7613]" 99.19 123 100.00 100.00 3.41e-81 DBJ BAM59808 "two-component response regulator [Bacillus subtilis BEST7003]" 99.19 123 100.00 100.00 3.41e-81 DBJ GAK81027 "two-component response regulator [Bacillus subtilis Miyagi-4]" 100.00 124 100.00 100.00 6.28e-82 EMBL CAA27217 "unnamed protein product [Bacillus subtilis]" 100.00 124 100.00 100.00 6.28e-82 EMBL CAA89872 "spo0F [Bacillus subtilis subsp. subtilis str. 168]" 100.00 124 100.00 100.00 6.28e-82 EMBL CAB15730 "two-component response regulator [Bacillus subtilis subsp. subtilis str. 168]" 100.00 124 100.00 100.00 6.28e-82 EMBL CCU60811 "Sporulation initiation phosphotransferase (Spo0F) [Bacillus subtilis E1]" 100.00 124 100.00 100.00 6.28e-82 EMBL CEI59521 "sporulation initiation phosphotransferase F [Bacillus subtilis]" 100.00 124 100.00 100.00 6.28e-82 GB AAA16802 "spo0F [Bacillus subtilis]" 100.00 124 100.00 100.00 6.28e-82 GB AAA22787 "Spo0F protein [Bacillus subtilis]" 100.00 124 100.00 100.00 6.28e-82 GB ADM39703 "two-component response regulator [Bacillus subtilis subsp. spizizenii str. W23]" 99.19 123 100.00 100.00 3.41e-81 GB ADP34224 "two-component response regulator [Bacillus atrophaeus 1942]" 99.19 123 98.37 100.00 6.44e-80 GB ADV94523 "two-component response regulator [Bacillus subtilis BSn5]" 99.19 123 100.00 100.00 3.41e-81 PRF 1306301A "spo0F gene" 100.00 123 99.19 99.19 1.49e-79 REF NP_391594 "sporulation initiation phosphotransferase F [Bacillus subtilis subsp. subtilis str. 168]" 100.00 124 100.00 100.00 6.28e-82 REF WP_003221952 "MULTISPECIES: chemotaxis protein CheY [Bacillales]" 99.19 123 100.00 100.00 3.41e-81 REF WP_003227621 "MULTISPECIES: chemotaxis protein CheY [Bacillus]" 100.00 124 100.00 100.00 6.28e-82 REF WP_003326524 "MULTISPECIES: chemotaxis protein CheY [Bacillus subtilis group]" 99.19 123 97.56 99.19 1.21e-78 REF WP_010328945 "MULTISPECIES: chemotaxis protein CheY [Bacillus]" 99.19 123 98.37 100.00 9.03e-80 SP P06628 "RecName: Full=Sporulation initiation phosphotransferase F; AltName: Full=Stage 0 sporulation protein F [Bacillus subtilis subsp" 100.00 124 100.00 100.00 6.28e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $phosphotransferase_F 'Bacillus globigii' 1423 Bacteria . Bacillus subtilis 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 $phosphotransferase_F 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PET21A 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 $phosphotransferase_F 1 mM '[U-15N; U-13C]' HEPES 20 mM . MgCl2 50 mM . BeCl2 6 mM . NaF 60 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' refinement stop_ _Details 'Guntert, P' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.12 loop_ _Task 'data analysis' stop_ _Details 'Bartels, C' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated 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 6.85 . na temperature 298 . K 'ionic strength' 116 . 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 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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 '3D 13C-separated NOESY' '3D 15N-separated 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 'Neurotoxin BmK37' _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 MET N N 114.864 0.000 . 2 . 2 MET H H 8.352 0.000 . 3 . 2 MET CA C 55.674 0.000 . 4 . 2 MET HA H 4.525 0.000 . 5 . 3 ASN N N 117.777 0.000 . 6 . 3 ASN H H 8.548 0.000 . 7 . 3 ASN CA C 53.790 0.000 . 8 . 3 ASN HA H 4.618 0.000 . 9 . 3 ASN CB C 38.474 0.000 . 10 . 3 ASN HB2 H 2.875 0.000 . 11 . 3 ASN ND2 N 112.576 0.000 . 12 . 3 ASN HD21 H 7.699 0.000 . 13 . 3 ASN HD22 H 6.981 0.000 . 14 . 4 GLU N N 119.179 0.000 . 15 . 4 GLU H H 8.477 0.000 . 16 . 4 GLU CA C 58.127 0.000 . 17 . 4 GLU HA H 4.458 0.000 . 18 . 4 GLU CB C 30.649 0.000 . 19 . 4 GLU HB2 H 1.910 0.000 . 20 . 4 GLU HB3 H 2.210 0.012 . 21 . 4 GLU CG C 37.329 0.000 . 22 . 4 GLU HG2 H 2.410 0.000 . 23 . 4 GLU HG3 H 2.320 0.000 . 24 . 5 LYS N N 120.288 0.000 . 25 . 5 LYS H H 9.356 0.000 . 26 . 5 LYS CA C 55.300 0.000 . 27 . 5 LYS HA H 5.512 0.000 . 28 . 5 LYS CB C 37.591 0.000 . 29 . 5 LYS HB2 H 1.628 0.000 . 30 . 5 LYS HB3 H 1.972 0.000 . 31 . 5 LYS CG C 25.431 0.000 . 32 . 5 LYS HG2 H 1.793 0.000 . 33 . 5 LYS HG3 H 1.499 0.000 . 34 . 5 LYS CD C 30.509 0.000 . 35 . 5 LYS HD2 H 1.661 0.000 . 36 . 5 LYS CE C 42.241 0.000 . 37 . 5 LYS HE2 H 3.222 0.000 . 38 . 6 ILE N N 121.631 0.000 . 39 . 6 ILE H H 8.861 0.002 . 40 . 6 ILE CA C 59.127 0.000 . 41 . 6 ILE HA H 4.936 0.000 . 42 . 6 ILE CB C 41.999 0.000 . 43 . 6 ILE HB H 1.275 0.000 . 44 . 6 ILE HG2 H 0.343 0.000 . 45 . 6 ILE CG2 C 16.727 0.000 . 46 . 6 ILE CG1 C 27.383 0.000 . 47 . 6 ILE HG12 H 1.003 0.000 . 48 . 6 ILE HG13 H 0.440 0.000 . 49 . 6 ILE HD1 H -0.502 0.010 . 50 . 6 ILE CD1 C 13.264 0.000 . 51 . 7 LEU N N 127.382 0.000 . 52 . 7 LEU H H 8.642 0.000 . 53 . 7 LEU CA C 52.708 0.000 . 54 . 7 LEU HA H 5.200 0.000 . 55 . 7 LEU CB C 44.996 0.000 . 56 . 7 LEU HB2 H 1.771 0.000 . 57 . 7 LEU HB3 H 1.075 0.000 . 58 . 7 LEU CG C 23.382 0.000 . 59 . 7 LEU HG H 0.811 0.000 . 60 . 7 LEU HD1 H 0.733 0.000 . 61 . 7 LEU CD1 C 27.475 0.000 . 62 . 8 ILE N N 128.579 0.000 . 63 . 8 ILE H H 9.049 0.000 . 64 . 8 ILE CA C 61.118 0.000 . 65 . 8 ILE HA H 4.475 0.000 . 66 . 8 ILE CB C 40.881 0.000 . 67 . 8 ILE HB H 1.894 0.000 . 68 . 8 ILE HG2 H 0.969 0.000 . 69 . 8 ILE CG2 C 20.108 0.000 . 70 . 8 ILE CG1 C 28.237 0.000 . 71 . 8 ILE HG12 H 1.661 0.000 . 72 . 8 ILE HG13 H 1.039 0.000 . 73 . 8 ILE HD1 H 0.968 0.000 . 74 . 8 ILE CD1 C 15.169 0.000 . 75 . 9 VAL N N 127.499 0.000 . 76 . 9 VAL H H 9.143 0.000 . 77 . 9 VAL CA C 59.910 0.000 . 78 . 9 VAL HA H 5.075 0.000 . 79 . 9 VAL CB C 32.647 0.000 . 80 . 9 VAL HB H 2.378 0.000 . 81 . 9 VAL HG1 H 0.570 0.000 . 82 . 9 VAL HG2 H 0.733 0.000 . 83 . 9 VAL CG1 C 20.523 0.000 . 84 . 9 VAL CG2 C 21.328 0.000 . 85 . 10 ASP N N 123.120 0.000 . 86 . 10 ASP H H 8.023 0.000 . 87 . 10 ASP CA C 55.701 0.000 . 88 . 10 ASP HA H 4.527 0.000 . 89 . 11 ASP N N 123.178 0.000 . 90 . 11 ASP H H 10.293 0.000 . 91 . 11 ASP CA C 55.407 0.000 . 92 . 11 ASP HA H 4.502 0.000 . 93 . 11 ASP CB C 44.949 0.000 . 94 . 11 ASP HB2 H 2.441 0.000 . 95 . 11 ASP HB3 H 2.398 0.000 . 96 . 12 GLN N N 123.821 0.000 . 97 . 12 GLN H H 9.291 0.000 . 98 . 12 GLN CA C 55.153 0.000 . 99 . 12 GLN HA H 4.528 0.000 . 100 . 12 GLN CB C 28.720 0.000 . 101 . 12 GLN HB2 H 2.087 0.000 . 102 . 12 GLN CG C 34.590 0.000 . 103 . 12 GLN HG2 H 2.457 0.000 . 104 . 12 GLN NE2 N 114.112 0.000 . 105 . 12 GLN HE21 H 7.527 0.000 . 106 . 12 GLN HE22 H 7.057 0.000 . 107 . 13 TYR N N 129.689 0.000 . 108 . 13 TYR H H 9.061 0.000 . 109 . 13 TYR CA C 61.616 0.000 . 110 . 13 TYR HA H 3.911 0.000 . 111 . 13 TYR CB C 38.705 0.003 . 112 . 13 TYR HB2 H 3.328 0.008 . 113 . 13 TYR HB3 H 2.951 0.000 . 114 . 13 TYR HD1 H 7.106 0.000 . 115 . 13 TYR HE1 H 6.834 0.001 . 116 . 13 TYR CD1 C 135.562 0.000 . 117 . 13 TYR CE2 C 120.798 0.007 . 118 . 14 GLY N N 103.443 0.000 . 119 . 14 GLY H H 8.949 0.000 . 120 . 14 GLY CA C 46.885 0.000 . 121 . 14 GLY HA2 H 3.850 0.000 . 122 . 14 GLY HA3 H 3.561 0.000 . 123 . 15 ILE N N 119.383 0.000 . 124 . 15 ILE H H 6.885 0.000 . 125 . 15 ILE CA C 61.075 0.000 . 126 . 15 ILE HA H 3.963 0.000 . 127 . 15 ILE CB C 36.271 0.000 . 128 . 15 ILE HB H 2.021 0.000 . 129 . 15 ILE HG2 H 0.682 0.000 . 130 . 15 ILE CG2 C 9.244 0.000 . 131 . 15 ILE CG1 C 27.118 0.000 . 132 . 15 ILE HG12 H 1.299 0.000 . 133 . 15 ILE HD1 H 0.965 0.000 . 134 . 15 ILE CD1 C 17.821 0.000 . 135 . 16 ARG N N 118.332 0.000 . 136 . 16 ARG H H 7.322 0.000 . 137 . 16 ARG CA C 61.283 0.000 . 138 . 16 ARG HA H 3.793 0.000 . 139 . 16 ARG CB C 30.414 0.000 . 140 . 16 ARG HB2 H 1.979 0.000 . 141 . 16 ARG HB3 H 1.724 0.000 . 142 . 16 ARG CG C 28.850 0.000 . 143 . 16 ARG HG2 H 1.135 0.000 . 144 . 16 ARG CD C 43.849 0.020 . 145 . 16 ARG HD2 H 4.014 0.000 . 146 . 16 ARG HD3 H 2.973 0.000 . 147 . 17 ILE N N 115.001 0.000 . 148 . 17 ILE H H 8.178 0.000 . 149 . 17 ILE CA C 63.106 0.000 . 150 . 17 ILE HA H 3.775 0.000 . 151 . 17 ILE CB C 37.227 0.000 . 152 . 17 ILE HB H 1.562 0.000 . 153 . 17 ILE HG2 H 0.724 0.000 . 154 . 17 ILE CG2 C 18.071 0.000 . 155 . 17 ILE CG1 C 27.694 0.000 . 156 . 17 ILE HG12 H 1.131 0.000 . 157 . 17 ILE HG13 H 1.064 0.000 . 158 . 17 ILE HD1 H 0.683 0.000 . 159 . 17 ILE CD1 C 12.455 0.000 . 160 . 18 LEU N N 123.587 0.000 . 161 . 18 LEU H H 7.204 0.000 . 162 . 18 LEU CA C 58.047 0.000 . 163 . 18 LEU HA H 4.201 0.000 . 164 . 18 LEU CB C 42.688 0.000 . 165 . 18 LEU HB2 H 1.786 0.000 . 166 . 18 LEU HB3 H 1.881 0.000 . 167 . 18 LEU CG C 25.641 0.000 . 168 . 18 LEU HG H 0.943 0.000 . 169 . 18 LEU HD1 H 0.928 0.000 . 170 . 18 LEU HD2 H 0.892 0.000 . 171 . 18 LEU CD1 C 23.715 0.000 . 172 . 18 LEU CD2 C 27.116 0.000 . 173 . 19 LEU N N 115.792 0.000 . 174 . 19 LEU H H 7.970 0.000 . 175 . 19 LEU CA C 57.244 0.000 . 176 . 19 LEU HA H 3.811 0.000 . 177 . 19 LEU CB C 41.966 0.000 . 178 . 19 LEU HB2 H 1.191 0.000 . 179 . 19 LEU HD1 H 0.792 0.000 . 180 . 19 LEU HD2 H 0.564 0.000 . 181 . 19 LEU CD1 C 26.920 0.000 . 182 . 19 LEU CD2 C 22.094 0.000 . 183 . 20 ASN N N 118.191 0.000 . 184 . 20 ASN H H 8.511 0.000 . 185 . 20 ASN CA C 57.903 0.000 . 186 . 20 ASN HA H 4.125 0.000 . 187 . 20 ASN CB C 40.193 0.000 . 188 . 20 ASN HB2 H 2.825 0.000 . 189 . 20 ASN HB3 H 2.610 0.000 . 190 . 20 ASN ND2 N 114.662 0.000 . 191 . 20 ASN HD21 H 7.582 0.000 . 192 . 20 ASN HD22 H 6.938 0.000 . 193 . 21 GLU N N 118.157 0.000 . 194 . 21 GLU H H 7.870 0.000 . 195 . 21 GLU CA C 59.498 0.000 . 196 . 21 GLU HA H 4.019 0.000 . 197 . 21 GLU CB C 30.213 0.000 . 198 . 21 GLU HB2 H 2.066 0.000 . 199 . 21 GLU CG C 36.211 0.000 . 200 . 21 GLU HG2 H 2.323 0.000 . 201 . 21 GLU HG3 H 2.240 0.000 . 202 . 22 VAL N N 118.011 0.000 . 203 . 22 VAL H H 7.817 0.000 . 204 . 22 VAL CA C 66.089 0.000 . 205 . 22 VAL HA H 3.491 0.000 . 206 . 22 VAL CB C 32.000 0.000 . 207 . 22 VAL HB H 1.657 0.000 . 208 . 22 VAL HG1 H 0.226 0.000 . 209 . 22 VAL HG2 H 0.907 0.000 . 210 . 22 VAL CG1 C 19.819 0.000 . 211 . 22 VAL CG2 C 23.057 0.000 . 212 . 23 PHE N N 115.718 0.000 . 213 . 23 PHE H H 8.077 0.000 . 214 . 23 PHE CA C 61.693 0.000 . 215 . 23 PHE HA H 4.553 0.000 . 216 . 23 PHE CB C 37.267 0.000 . 217 . 23 PHE HB2 H 2.847 0.002 . 218 . 23 PHE HB3 H 3.048 0.013 . 219 . 23 PHE HD1 H 7.150 0.002 . 220 . 23 PHE HE1 H 6.998 0.001 . 221 . 23 PHE CD1 C 133.614 0.020 . 222 . 23 PHE CE1 C 132.503 0.140 . 223 . 24 ASN N N 121.865 0.000 . 224 . 24 ASN H H 8.849 0.000 . 225 . 24 ASN CA C 56.919 0.000 . 226 . 24 ASN HA H 4.884 0.000 . 227 . 24 ASN CB C 38.892 0.000 . 228 . 24 ASN HB2 H 2.993 0.000 . 229 . 24 ASN HB3 H 2.749 0.000 . 230 . 24 ASN ND2 N 112.575 0.000 . 231 . 24 ASN HD21 H 7.615 0.000 . 232 . 24 ASN HD22 H 6.907 0.000 . 233 . 25 LYS N N 120.340 0.000 . 234 . 25 LYS H H 7.861 0.000 . 235 . 25 LYS CA C 59.103 0.000 . 236 . 25 LYS HA H 4.079 0.000 . 237 . 25 LYS CB C 32.024 0.000 . 238 . 25 LYS HB2 H 1.960 0.000 . 239 . 25 LYS CG C 25.464 0.001 . 240 . 25 LYS HG2 H 1.618 0.000 . 241 . 25 LYS HG3 H 1.499 0.000 . 242 . 25 LYS CD C 29.047 0.000 . 243 . 25 LYS HD2 H 1.656 0.000 . 244 . 25 LYS CE C 42.045 0.000 . 245 . 25 LYS HE2 H 2.977 0.000 . 246 . 26 GLU N N 115.354 0.000 . 247 . 26 GLU H H 7.221 0.000 . 248 . 26 GLU CA C 56.302 0.000 . 249 . 26 GLU HA H 4.208 0.000 . 250 . 26 GLU CB C 30.628 0.000 . 251 . 26 GLU HB2 H 2.401 0.000 . 252 . 26 GLU CG C 35.903 0.000 . 253 . 26 GLU HG2 H 2.210 0.000 . 254 . 26 GLU HG3 H 2.534 0.000 . 255 . 27 GLY N N 103.618 0.000 . 256 . 27 GLY H H 7.516 0.000 . 257 . 27 GLY CA C 44.801 0.000 . 258 . 27 GLY HA2 H 4.245 0.000 . 259 . 27 GLY HA3 H 3.657 0.000 . 260 . 28 TYR N N 118.653 0.000 . 261 . 28 TYR H H 7.546 0.005 . 262 . 28 TYR CA C 58.244 0.000 . 263 . 28 TYR HA H 4.490 0.000 . 264 . 28 TYR CB C 38.793 0.000 . 265 . 28 TYR HB2 H 2.876 0.006 . 266 . 28 TYR HB3 H 2.390 0.005 . 267 . 28 TYR HD1 H 7.199 0.010 . 268 . 28 TYR HE1 H 6.739 0.001 . 269 . 28 TYR CD1 C 135.172 0.003 . 270 . 28 TYR CE1 C 120.023 0.001 . 271 . 29 GLN N N 122.273 0.000 . 272 . 29 GLN H H 8.740 0.002 . 273 . 29 GLN CA C 55.646 0.000 . 274 . 29 GLN HA H 4.474 0.000 . 275 . 29 GLN CB C 29.118 0.000 . 276 . 29 GLN HB2 H 2.004 0.000 . 277 . 29 GLN CG C 34.034 0.000 . 278 . 29 GLN HG2 H 2.353 0.000 . 279 . 29 GLN HG3 H 2.123 0.000 . 280 . 29 GLN NE2 N 111.895 0.003 . 281 . 29 GLN HE21 H 7.457 0.000 . 282 . 29 GLN HE22 H 6.901 0.000 . 283 . 30 THR N N 115.891 0.000 . 284 . 30 THR H H 7.995 0.000 . 285 . 30 THR CA C 60.058 0.000 . 286 . 30 THR HA H 5.392 0.000 . 287 . 30 THR CB C 70.878 0.000 . 288 . 30 THR HB H 4.096 0.000 . 289 . 30 THR HG2 H 1.129 0.000 . 290 . 30 THR CG2 C 23.257 0.000 . 291 . 31 PHE N N 120.055 0.000 . 292 . 31 PHE H H 8.866 0.000 . 293 . 31 PHE CA C 56.282 0.000 . 294 . 31 PHE HA H 4.835 0.000 . 295 . 31 PHE CB C 44.470 0.000 . 296 . 31 PHE HB2 H 2.580 0.001 . 297 . 31 PHE HB3 H 3.187 0.001 . 298 . 31 PHE HD1 H 7.147 0.001 . 299 . 31 PHE CD1 C 134.393 0.013 . 300 . 32 GLN N N 119.529 0.000 . 301 . 32 GLN H H 9.002 0.000 . 302 . 32 GLN CA C 54.511 0.000 . 303 . 32 GLN HA H 5.422 0.000 . 304 . 32 GLN CG C 33.780 0.001 . 305 . 32 GLN HG2 H 2.300 0.000 . 306 . 32 GLN HG3 H 1.952 0.000 . 307 . 32 GLN NE2 N 110.251 0.007 . 308 . 32 GLN HE21 H 7.257 0.000 . 309 . 32 GLN HE22 H 6.523 0.000 . 310 . 33 ALA N N 120.551 0.000 . 311 . 33 ALA H H 8.925 0.000 . 312 . 33 ALA CA C 50.613 0.000 . 313 . 33 ALA HA H 4.717 0.000 . 314 . 33 ALA HB H 1.424 0.000 . 315 . 33 ALA CB C 23.455 0.000 . 316 . 34 ALA N N 121.602 0.000 . 317 . 34 ALA H H 8.530 0.000 . 318 . 34 ALA CA C 51.130 0.000 . 319 . 34 ALA HA H 4.684 0.000 . 320 . 34 ALA HB H 1.438 0.000 . 321 . 34 ALA CB C 21.014 0.000 . 322 . 35 ASN N N 108.260 0.000 . 323 . 35 ASN H H 7.316 0.000 . 324 . 35 ASN CA C 51.094 0.000 . 325 . 35 ASN HA H 4.647 0.000 . 326 . 35 ASN CB C 40.190 0.000 . 327 . 35 ASN HB2 H 3.035 0.000 . 328 . 35 ASN HB3 H 2.930 0.000 . 329 . 35 ASN ND2 N 114.568 0.002 . 330 . 35 ASN HD21 H 7.632 0.000 . 331 . 35 ASN HD22 H 6.898 0.000 . 332 . 36 GLY N N 106.917 0.000 . 333 . 36 GLY H H 9.639 0.000 . 334 . 36 GLY CA C 48.555 0.000 . 335 . 36 GLY HA2 H 3.558 0.000 . 336 . 36 GLY HA3 H 3.937 0.000 . 337 . 37 LEU N N 122.244 0.000 . 338 . 37 LEU H H 8.070 0.000 . 339 . 37 LEU CA C 58.425 0.000 . 340 . 37 LEU HA H 4.047 0.000 . 341 . 37 LEU CB C 40.930 0.000 . 342 . 37 LEU HB2 H 1.550 0.000 . 343 . 37 LEU HB3 H 1.773 0.000 . 344 . 37 LEU CG C 27.155 0.000 . 345 . 37 LEU HG H 1.939 0.000 . 346 . 37 LEU HD1 H 0.919 0.000 . 347 . 37 LEU HD2 H 0.918 0.000 . 348 . 37 LEU CD1 C 24.990 0.000 . 349 . 37 LEU CD2 C 22.965 0.000 . 350 . 38 GLN N N 118.595 0.000 . 351 . 38 GLN H H 8.448 0.000 . 352 . 38 GLN CA C 58.368 0.000 . 353 . 38 GLN HA H 4.168 0.000 . 354 . 38 GLN CB C 29.458 0.000 . 355 . 38 GLN HB2 H 2.116 0.000 . 356 . 38 GLN CG C 33.703 0.000 . 357 . 38 GLN HG2 H 2.463 0.000 . 358 . 38 GLN HG3 H 2.755 0.000 . 359 . 38 GLN NE2 N 111.343 0.000 . 360 . 38 GLN HE21 H 7.565 0.000 . 361 . 38 GLN HE22 H 6.902 0.000 . 362 . 39 ALA N N 119.996 0.000 . 363 . 39 ALA H H 7.935 0.000 . 364 . 39 ALA CA C 55.348 0.000 . 365 . 39 ALA HA H 3.712 0.000 . 366 . 39 ALA HB H 1.362 0.000 . 367 . 39 ALA CB C 19.248 0.000 . 368 . 40 LEU N N 116.872 0.000 . 369 . 40 LEU H H 8.389 0.000 . 370 . 40 LEU CA C 57.838 0.000 . 371 . 40 LEU HA H 3.775 0.000 . 372 . 40 LEU CB C 40.503 0.000 . 373 . 40 LEU HB2 H 1.419 0.000 . 374 . 40 LEU HB3 H 1.869 0.000 . 375 . 40 LEU CG C 26.748 0.000 . 376 . 40 LEU HG H 1.948 0.000 . 377 . 40 LEU HD1 H 0.749 0.000 . 378 . 40 LEU HD2 H 0.826 0.000 . 379 . 40 LEU CD1 C 23.126 0.000 . 380 . 40 LEU CD2 C 25.729 0.000 . 381 . 41 ASP N N 121.777 0.000 . 382 . 41 ASP H H 7.663 0.000 . 383 . 41 ASP CA C 57.744 0.000 . 384 . 41 ASP HA H 4.410 0.000 . 385 . 41 ASP CB C 41.198 0.000 . 386 . 41 ASP HB2 H 2.783 0.000 . 387 . 42 ILE N N 119.004 0.000 . 388 . 42 ILE H H 7.793 0.000 . 389 . 42 ILE CA C 65.072 0.000 . 390 . 42 ILE HA H 3.593 0.000 . 391 . 42 ILE CB C 37.185 0.000 . 392 . 42 ILE HB H 1.770 0.000 . 393 . 42 ILE HG2 H 0.452 0.000 . 394 . 42 ILE CG2 C 18.219 0.000 . 395 . 42 ILE CG1 C 29.261 0.008 . 396 . 42 ILE HG12 H 1.881 0.000 . 397 . 42 ILE HG13 H 1.155 0.000 . 398 . 42 ILE HD1 H 0.873 0.000 . 399 . 42 ILE CD1 C 14.479 0.000 . 400 . 43 VAL N N 120.901 0.000 . 401 . 43 VAL H H 8.566 0.000 . 402 . 43 VAL CA C 67.432 0.000 . 403 . 43 VAL HA H 3.295 0.000 . 404 . 43 VAL CB C 31.116 0.000 . 405 . 43 VAL HB H 2.078 0.000 . 406 . 43 VAL HG1 H 0.883 0.000 . 407 . 43 VAL HG2 H 0.917 0.000 . 408 . 43 VAL CG1 C 24.226 0.000 . 409 . 43 VAL CG2 C 21.502 0.000 . 410 . 44 THR N N 113.748 0.000 . 411 . 44 THR H H 7.923 0.000 . 412 . 44 THR CA C 66.883 0.000 . 413 . 44 THR HA H 3.694 0.000 . 414 . 44 THR CB C 69.048 0.000 . 415 . 44 THR HB H 4.314 0.000 . 416 . 44 THR HG2 H 1.215 0.000 . 417 . 44 THR CG2 C 21.283 0.000 . 418 . 45 LYS N N 118.420 0.000 . 419 . 45 LYS H H 7.817 0.000 . 420 . 45 LYS CA C 59.024 0.000 . 421 . 45 LYS HA H 4.077 0.000 . 422 . 45 LYS CB C 34.650 0.000 . 423 . 45 LYS HB2 H 1.762 0.000 . 424 . 45 LYS CG C 25.705 0.000 . 425 . 45 LYS HG2 H 1.450 0.000 . 426 . 45 LYS HG3 H 1.310 0.000 . 427 . 45 LYS CD C 29.178 0.000 . 428 . 45 LYS HD2 H 1.586 0.000 . 429 . 45 LYS CE C 42.190 0.000 . 430 . 45 LYS HE2 H 2.995 0.000 . 431 . 46 GLU N N 114.099 0.000 . 432 . 46 GLU H H 8.725 0.000 . 433 . 46 GLU CA C 55.240 0.000 . 434 . 46 GLU HA H 4.343 0.000 . 435 . 46 GLU CB C 29.899 0.000 . 436 . 46 GLU HB2 H 1.412 0.000 . 437 . 46 GLU HB3 H 1.088 0.000 . 438 . 46 GLU CG C 34.268 0.000 . 439 . 46 GLU HG2 H 1.814 0.000 . 440 . 46 GLU HG3 H 1.294 0.000 . 441 . 47 ARG N N 112.574 0.000 . 442 . 47 ARG H H 7.619 0.000 . 443 . 47 ARG CA C 55.173 0.000 . 444 . 47 ARG HA H 4.260 0.000 . 445 . 47 ARG CG C 26.283 0.000 . 446 . 47 ARG HG2 H 1.558 0.000 . 447 . 47 ARG HG3 H 1.503 0.000 . 448 . 47 ARG CD C 42.231 0.000 . 449 . 47 ARG HD2 H 3.165 0.000 . 450 . 47 ARG NE N 83.329 0.000 . 451 . 47 ARG HE H 7.155 0.000 . 452 . 48 PRO CD C 50.804 0.003 . 453 . 48 PRO CA C 62.673 0.000 . 454 . 48 PRO HA H 4.133 0.000 . 455 . 48 PRO CB C 31.522 0.000 . 456 . 48 PRO HB2 H 1.810 0.000 . 457 . 48 PRO HB3 H 1.620 0.000 . 458 . 48 PRO CG C 27.157 0.002 . 459 . 48 PRO HG2 H 1.780 0.000 . 460 . 48 PRO HG3 H 1.484 0.000 . 461 . 48 PRO HD2 H 3.408 0.000 . 462 . 48 PRO HD3 H 3.672 0.000 . 463 . 49 ASP N N 119.325 0.000 . 464 . 49 ASP H H 8.253 0.000 . 465 . 49 ASP CA C 56.608 0.000 . 466 . 49 ASP HA H 4.482 0.000 . 467 . 49 ASP CB C 43.772 0.000 . 468 . 49 ASP HB2 H 2.666 0.000 . 469 . 50 LEU N N 117.281 0.000 . 470 . 50 LEU H H 7.616 0.000 . 471 . 50 LEU CA C 54.377 0.000 . 472 . 50 LEU HA H 4.926 0.000 . 473 . 50 LEU CB C 46.822 0.000 . 474 . 50 LEU HB2 H 1.394 0.000 . 475 . 50 LEU HB3 H 1.251 0.000 . 476 . 50 LEU HD1 H 0.650 0.000 . 477 . 50 LEU HD2 H 0.533 0.000 . 478 . 50 LEU CD1 C 24.556 0.000 . 479 . 50 LEU CD2 C 27.033 0.000 . 480 . 51 VAL N N 125.222 0.000 . 481 . 51 VAL H H 8.778 0.000 . 482 . 51 VAL CA C 59.829 0.000 . 483 . 51 VAL HA H 5.057 0.000 . 484 . 51 VAL CB C 35.181 0.000 . 485 . 51 VAL HB H 1.969 0.000 . 486 . 51 VAL HG1 H 0.720 0.000 . 487 . 51 VAL HG2 H 0.837 0.000 . 488 . 51 VAL CG1 C 21.715 0.000 . 489 . 51 VAL CG2 C 21.492 0.000 . 490 . 52 LEU N N 128.988 0.000 . 491 . 52 LEU H H 9.043 0.000 . 492 . 52 LEU CA C 53.950 0.000 . 493 . 52 LEU HA H 5.048 0.000 . 494 . 52 LEU CB C 42.513 0.000 . 495 . 52 LEU HB2 H 1.603 0.000 . 496 . 52 LEU CG C 28.513 0.000 . 497 . 52 LEU HG H 1.383 0.000 . 498 . 52 LEU HD1 H 0.614 0.000 . 499 . 52 LEU HD2 H 0.622 0.000 . 500 . 52 LEU CD1 C 14.469 0.000 . 501 . 52 LEU CD2 C 25.868 0.000 . 502 . 53 LEU N N 127.090 0.000 . 503 . 53 LEU H H 9.061 0.000 . 504 . 53 LEU CA C 53.709 0.000 . 505 . 53 LEU HA H 4.740 0.000 . 506 . 53 LEU CB C 47.613 0.000 . 507 . 53 LEU HB2 H 1.814 0.000 . 508 . 53 LEU HB3 H 0.842 0.000 . 509 . 53 LEU HD1 H 0.664 0.000 . 510 . 53 LEU HD2 H 0.803 0.000 . 511 . 53 LEU CD1 C 24.677 0.000 . 512 . 53 LEU CD2 C 26.523 0.000 . 513 . 54 ASP N N 127.405 0.000 . 514 . 54 ASP H H 8.132 0.000 . 515 . 54 ASP CA C 52.802 0.000 . 516 . 54 ASP HA H 5.699 0.000 . 517 . 54 ASP CB C 44.553 0.003 . 518 . 54 ASP HB2 H 2.587 0.000 . 519 . 54 ASP HB3 H 3.619 0.000 . 520 . 55 MET N N 116.522 0.000 . 521 . 55 MET H H 7.327 0.000 . 522 . 55 MET CA C 56.451 0.000 . 523 . 55 MET HA H 4.856 0.000 . 524 . 55 MET CB C 33.551 0.000 . 525 . 55 MET HB2 H 2.053 0.000 . 526 . 55 MET HB3 H 1.933 0.000 . 527 . 55 MET HE H 2.076 0.000 . 528 . 55 MET CE C 17.940 0.000 . 529 . 56 LYS N N 119.902 0.000 . 530 . 56 LYS H H 8.892 0.000 . 531 . 56 LYS CA C 55.117 0.000 . 532 . 56 LYS HA H 4.602 0.000 . 533 . 56 LYS CG C 24.285 0.000 . 534 . 56 LYS HG2 H 1.231 0.000 . 535 . 56 LYS CE C 42.428 0.000 . 536 . 56 LYS HE2 H 2.938 0.000 . 537 . 56 LYS HE3 H 2.970 0.000 . 538 . 57 ILE N N 131.324 0.000 . 539 . 57 ILE H H 7.386 0.000 . 540 . 57 ILE CA C 58.330 0.000 . 541 . 57 ILE HA H 4.479 0.000 . 542 . 57 ILE CB C 41.711 0.000 . 543 . 57 ILE HB H 1.948 0.000 . 544 . 57 ILE HG2 H 1.006 0.000 . 545 . 57 ILE CG2 C 18.527 0.000 . 546 . 58 PRO CD C 51.175 0.000 . 547 . 58 PRO CA C 63.908 0.000 . 548 . 58 PRO HA H 4.259 0.000 . 549 . 58 PRO CB C 31.890 0.000 . 550 . 58 PRO HB2 H 2.330 0.000 . 551 . 58 PRO HB3 H 1.888 0.000 . 552 . 58 PRO CG C 27.784 0.000 . 553 . 58 PRO HG2 H 2.178 0.000 . 554 . 58 PRO HG3 H 1.980 0.000 . 555 . 58 PRO HD2 H 3.658 0.000 . 556 . 58 PRO HD3 H 3.760 0.000 . 557 . 59 GLY N N 114.896 0.000 . 558 . 59 GLY H H 8.774 0.000 . 559 . 59 GLY CA C 46.487 0.000 . 560 . 59 GLY HA2 H 4.345 0.000 . 561 . 59 GLY HA3 H 3.501 0.000 . 562 . 60 MET N N 124.054 0.000 . 563 . 60 MET H H 7.416 0.000 . 564 . 60 MET CA C 56.597 0.000 . 565 . 60 MET HA H 4.285 0.000 . 566 . 60 MET CB C 34.688 0.000 . 567 . 60 MET HB2 H 1.909 0.000 . 568 . 60 MET CG C 31.344 0.001 . 569 . 60 MET HG2 H 2.329 0.000 . 570 . 60 MET HG3 H 2.499 0.000 . 571 . 60 MET HE H 1.935 0.000 . 572 . 60 MET CE C 16.047 0.000 . 573 . 61 ASP N N 124.580 0.000 . 574 . 61 ASP H H 8.430 0.000 . 575 . 61 ASP CA C 53.701 0.000 . 576 . 61 ASP HA H 4.628 0.000 . 577 . 61 ASP CB C 41.713 0.000 . 578 . 61 ASP HB2 H 3.279 0.000 . 579 . 61 ASP HB3 H 2.949 0.000 . 580 . 62 GLY N N 103.881 0.000 . 581 . 62 GLY H H 9.456 0.000 . 582 . 62 GLY CA C 47.999 0.000 . 583 . 62 GLY HA2 H 3.789 0.000 . 584 . 62 GLY HA3 H 4.461 0.000 . 585 . 63 ILE N N 120.055 0.000 . 586 . 63 ILE H H 7.775 0.000 . 587 . 63 ILE CA C 62.382 0.000 . 588 . 63 ILE HA H 3.760 0.000 . 589 . 63 ILE CB C 35.362 0.000 . 590 . 63 ILE HB H 2.175 0.000 . 591 . 63 ILE HG2 H 0.821 0.000 . 592 . 63 ILE CG2 C 17.562 0.000 . 593 . 63 ILE CG1 C 27.637 0.000 . 594 . 63 ILE HG12 H 1.507 0.000 . 595 . 63 ILE HD1 H 0.719 0.000 . 596 . 63 ILE CD1 C 10.651 0.000 . 597 . 64 GLU N N 121.281 0.000 . 598 . 64 GLU H H 7.640 0.000 . 599 . 64 GLU CA C 59.058 0.000 . 600 . 64 GLU HA H 3.985 0.000 . 601 . 64 GLU CB C 29.014 0.000 . 602 . 64 GLU HB2 H 2.010 0.000 . 603 . 64 GLU CG C 36.020 0.000 . 604 . 64 GLU HG2 H 2.357 0.000 . 605 . 65 ILE N N 118.449 0.000 . 606 . 65 ILE H H 8.509 0.000 . 607 . 65 ILE CA C 66.223 0.000 . 608 . 65 ILE HA H 3.444 0.000 . 609 . 65 ILE CB C 37.994 0.000 . 610 . 65 ILE HB H 1.900 0.000 . 611 . 65 ILE HG2 H 0.839 0.000 . 612 . 65 ILE CG2 C 18.076 0.000 . 613 . 65 ILE CG1 C 29.311 0.000 . 614 . 65 ILE HG12 H 0.781 0.000 . 615 . 65 ILE HD1 H 0.674 0.000 . 616 . 65 ILE CD1 C 15.212 0.000 . 617 . 66 LEU N N 122.060 0.000 . 618 . 66 LEU H H 8.522 0.000 . 619 . 66 LEU CA C 58.919 0.000 . 620 . 66 LEU HA H 3.843 0.000 . 621 . 66 LEU CB C 41.677 0.000 . 622 . 66 LEU HB2 H 2.071 0.000 . 623 . 66 LEU CG C 27.443 0.000 . 624 . 66 LEU HG H 1.481 0.000 . 625 . 66 LEU HD1 H 0.665 0.000 . 626 . 66 LEU HD2 H 0.782 0.000 . 627 . 66 LEU CD1 C 15.214 0.000 . 628 . 66 LEU CD2 C 24.060 0.000 . 629 . 67 LYS N N 117.281 0.000 . 630 . 67 LYS H H 8.194 0.000 . 631 . 67 LYS CA C 60.508 0.000 . 632 . 67 LYS HA H 3.773 0.000 . 633 . 67 LYS CB C 32.878 0.000 . 634 . 67 LYS HB2 H 1.913 0.000 . 635 . 67 LYS HB3 H 1.830 0.000 . 636 . 67 LYS CG C 26.712 0.002 . 637 . 67 LYS HG2 H 1.707 0.000 . 638 . 67 LYS HG3 H 1.386 0.000 . 639 . 67 LYS CD C 29.940 0.000 . 640 . 67 LYS HD2 H 1.632 0.000 . 641 . 67 LYS CE C 42.017 0.000 . 642 . 67 LYS HE2 H 2.621 0.000 . 643 . 68 ARG N N 117.369 0.000 . 644 . 68 ARG H H 7.917 0.000 . 645 . 68 ARG CA C 59.016 0.000 . 646 . 68 ARG HA H 3.977 0.000 . 647 . 68 ARG CB C 30.302 0.000 . 648 . 68 ARG HB2 H 1.915 0.000 . 649 . 68 ARG CG C 28.568 0.000 . 650 . 68 ARG HG2 H 1.920 0.000 . 651 . 68 ARG HG3 H 1.677 0.000 . 652 . 68 ARG CD C 43.186 0.000 . 653 . 68 ARG HD2 H 3.068 0.000 . 654 . 69 MET N N 121.573 0.000 . 655 . 69 MET H H 9.232 0.000 . 656 . 69 MET CA C 60.912 0.000 . 657 . 69 MET HA H 3.757 0.000 . 658 . 69 MET CB C 32.831 0.000 . 659 . 69 MET HB2 H 2.297 0.000 . 660 . 69 MET HB3 H 1.865 0.000 . 661 . 69 MET CG C 34.510 0.002 . 662 . 69 MET HG2 H 2.012 0.000 . 663 . 69 MET HG3 H 3.050 0.000 . 664 . 69 MET HE H 1.770 0.000 . 665 . 69 MET CE C 17.813 0.000 . 666 . 70 LYS N N 116.493 0.000 . 667 . 70 LYS H H 7.805 0.000 . 668 . 70 LYS CA C 57.290 0.000 . 669 . 70 LYS HA H 4.098 0.000 . 670 . 70 LYS CB C 32.088 0.000 . 671 . 70 LYS HB2 H 1.859 0.000 . 672 . 70 LYS CG C 24.981 0.000 . 673 . 70 LYS HG2 H 1.642 0.000 . 674 . 70 LYS HG3 H 1.369 0.000 . 675 . 70 LYS CD C 29.504 0.000 . 676 . 70 LYS HD2 H 1.751 0.000 . 677 . 70 LYS CE C 41.894 0.000 . 678 . 70 LYS HE2 H 2.909 0.000 . 679 . 71 VAL N N 116.610 0.000 . 680 . 71 VAL H H 6.921 0.000 . 681 . 71 VAL CA C 65.086 0.000 . 682 . 71 VAL HA H 3.711 0.000 . 683 . 71 VAL CB C 31.977 0.000 . 684 . 71 VAL HB H 2.131 0.000 . 685 . 71 VAL HG1 H 0.918 0.000 . 686 . 71 VAL HG2 H 1.064 0.000 . 687 . 71 VAL CG1 C 21.368 0.000 . 688 . 71 VAL CG2 C 22.509 0.000 . 689 . 72 ILE N N 120.719 0.000 . 690 . 72 ILE H H 6.986 0.000 . 691 . 72 ILE CA C 64.281 0.000 . 692 . 72 ILE HA H 3.651 0.000 . 693 . 72 ILE CB C 38.677 0.000 . 694 . 72 ILE HB H 1.753 0.000 . 695 . 72 ILE HG2 H 0.817 0.000 . 696 . 72 ILE CG2 C 14.742 0.000 . 697 . 72 ILE CG1 C 28.243 0.002 . 698 . 72 ILE HG12 H 1.674 0.000 . 699 . 72 ILE HG13 H 0.990 0.000 . 700 . 72 ILE HD1 H 0.972 0.000 . 701 . 72 ILE CD1 C 18.181 0.000 . 702 . 73 ASP N N 117.106 0.000 . 703 . 73 ASP H H 8.188 0.000 . 704 . 73 ASP CA C 52.889 0.000 . 705 . 73 ASP HA H 4.596 0.000 . 706 . 73 ASP CB C 41.805 0.001 . 707 . 73 ASP HB2 H 2.600 0.000 . 708 . 73 ASP HB3 H 2.272 0.000 . 709 . 74 GLU N N 124.755 0.000 . 710 . 74 GLU H H 8.731 0.000 . 711 . 74 GLU CA C 58.420 0.000 . 712 . 74 GLU HA H 4.364 0.000 . 713 . 74 GLU CB C 29.908 0.000 . 714 . 74 GLU HB2 H 2.066 0.000 . 715 . 74 GLU CG C 35.343 0.000 . 716 . 74 GLU HG2 H 2.208 0.000 . 717 . 74 GLU HG3 H 2.310 0.000 . 718 . 75 ASN N N 116.230 0.000 . 719 . 75 ASN H H 8.288 0.000 . 720 . 75 ASN CA C 52.756 0.000 . 721 . 75 ASN HA H 4.836 0.000 . 722 . 75 ASN CB C 39.450 0.003 . 723 . 75 ASN HB2 H 2.737 0.000 . 724 . 75 ASN HB3 H 2.950 0.000 . 725 . 75 ASN ND2 N 115.265 0.000 . 726 . 75 ASN HD21 H 7.837 0.000 . 727 . 75 ASN HD22 H 7.032 0.000 . 728 . 76 ILE N N 123.178 0.000 . 729 . 76 ILE H H 7.310 0.000 . 730 . 76 ILE CA C 61.768 0.000 . 731 . 76 ILE HA H 3.939 0.000 . 732 . 76 ILE CB C 39.027 0.000 . 733 . 76 ILE HB H 1.858 0.000 . 734 . 76 ILE HG2 H 0.709 0.000 . 735 . 76 ILE CG2 C 16.587 0.000 . 736 . 76 ILE CG1 C 28.786 0.000 . 737 . 76 ILE HG12 H 1.413 0.000 . 738 . 76 ILE HG13 H 0.991 0.000 . 739 . 76 ILE HD1 H 0.820 0.000 . 740 . 76 ILE CD1 C 16.250 0.000 . 741 . 77 ARG N N 128.083 0.000 . 742 . 77 ARG H H 7.840 0.000 . 743 . 77 ARG CA C 55.290 0.000 . 744 . 77 ARG HA H 4.434 0.000 . 745 . 77 ARG CB C 31.465 0.000 . 746 . 77 ARG HB2 H 1.469 0.000 . 747 . 77 ARG HB3 H 2.184 0.000 . 748 . 77 ARG CG C 28.511 0.001 . 749 . 77 ARG HG2 H 1.933 0.000 . 750 . 77 ARG HG3 H 1.671 0.000 . 751 . 77 ARG CD C 43.901 0.000 . 752 . 77 ARG HD2 H 3.299 0.000 . 753 . 77 ARG HD3 H 3.227 0.000 . 754 . 78 VAL N N 122.857 0.000 . 755 . 78 VAL H H 8.678 0.000 . 756 . 78 VAL CA C 60.632 0.000 . 757 . 78 VAL HA H 4.922 0.000 . 758 . 78 VAL CB C 35.571 0.000 . 759 . 78 VAL HB H 1.690 0.000 . 760 . 78 VAL HG1 H 0.751 0.000 . 761 . 78 VAL HG2 H 0.708 0.000 . 762 . 78 VAL CG1 C 21.816 0.000 . 763 . 78 VAL CG2 C 21.816 0.000 . 764 . 79 ILE N N 127.616 0.000 . 765 . 79 ILE H H 9.102 0.000 . 766 . 79 ILE CA C 60.758 0.000 . 767 . 79 ILE HA H 4.124 0.000 . 768 . 79 ILE CB C 40.866 0.000 . 769 . 79 ILE HB H 1.489 0.000 . 770 . 79 ILE HG2 H 0.472 0.002 . 771 . 79 ILE CG2 C 16.561 0.000 . 772 . 79 ILE CG1 C 28.217 0.000 . 773 . 79 ILE HG12 H 1.443 0.000 . 774 . 79 ILE HG13 H 0.593 0.000 . 775 . 79 ILE HD1 H 0.599 0.002 . 776 . 79 ILE CD1 C 13.987 0.000 . 777 . 80 ILE N N 123.295 0.000 . 778 . 80 ILE H H 7.764 0.000 . 779 . 80 ILE CA C 58.239 0.000 . 780 . 80 ILE HA H 5.285 0.000 . 781 . 80 ILE CB C 38.881 0.000 . 782 . 80 ILE HB H 2.010 0.000 . 783 . 80 ILE HG2 H 0.923 0.000 . 784 . 80 ILE CG2 C 19.001 0.000 . 785 . 80 ILE CG1 C 26.675 0.001 . 786 . 80 ILE HG12 H 1.518 0.000 . 787 . 80 ILE HG13 H 1.306 0.000 . 788 . 80 ILE HD1 H 0.780 0.000 . 789 . 80 ILE CD1 C 13.000 0.000 . 790 . 81 MET N N 121.543 0.000 . 791 . 81 MET H H 8.772 0.000 . 792 . 81 MET CA C 53.157 0.000 . 793 . 81 MET HA H 5.943 0.000 . 794 . 81 MET CB C 35.760 0.000 . 795 . 81 MET HB2 H 1.961 0.000 . 796 . 81 MET HB3 H 1.863 0.000 . 797 . 81 MET CG C 31.441 0.000 . 798 . 81 MET HG2 H 2.556 0.000 . 799 . 81 MET HG3 H 2.417 0.000 . 800 . 81 MET HE H 2.063 0.000 . 801 . 81 MET CE C 17.102 0.000 . 802 . 82 THR N N 109.661 0.000 . 803 . 82 THR H H 8.005 0.000 . 804 . 82 THR CA C 60.527 0.000 . 805 . 82 THR HA H 5.328 0.000 . 806 . 82 THR CB C 69.123 0.000 . 807 . 82 THR HB H 4.529 0.000 . 808 . 82 THR HG2 H 1.108 0.000 . 809 . 82 THR CG2 C 17.933 0.000 . 810 . 83 ALA N N 129.697 0.000 . 811 . 83 ALA H H 8.653 0.000 . 812 . 83 ALA CA C 52.320 0.000 . 813 . 83 ALA HA H 4.624 0.000 . 814 . 83 ALA HB H 1.179 0.000 . 815 . 83 ALA CB C 19.387 0.000 . 816 . 84 TYR N N 120.463 0.000 . 817 . 84 TYR H H 8.707 0.000 . 818 . 84 TYR CA C 58.353 0.000 . 819 . 84 TYR HA H 4.543 0.000 . 820 . 84 TYR CB C 38.846 0.003 . 821 . 84 TYR HB2 H 3.240 0.000 . 822 . 84 TYR HB3 H 2.872 0.000 . 823 . 84 TYR HD1 H 7.214 0.000 . 824 . 84 TYR HE1 H 6.970 0.001 . 825 . 84 TYR CD1 C 135.952 0.009 . 826 . 84 TYR CE1 C 120.801 0.003 . 827 . 85 GLY N N 109.515 0.000 . 828 . 85 GLY H H 8.365 0.000 . 829 . 85 GLY CA C 46.420 0.000 . 830 . 85 GLY HA2 H 3.800 0.000 . 831 . 85 GLY HA3 H 3.740 0.000 . 832 . 86 GLU N N 121.777 0.000 . 833 . 86 GLU H H 7.858 0.000 . 834 . 86 GLU CA C 55.575 0.000 . 835 . 86 GLU HA H 4.433 0.000 . 836 . 86 GLU CB C 29.402 0.000 . 837 . 86 GLU HB2 H 2.195 0.000 . 838 . 86 GLU CG C 35.738 0.000 . 839 . 86 GLU HG2 H 1.950 0.000 . 840 . 86 GLU HG3 H 2.215 0.000 . 841 . 87 LEU N N 123.208 0.000 . 842 . 87 LEU H H 8.229 0.000 . 843 . 87 LEU CA C 57.681 0.000 . 844 . 87 LEU HA H 3.963 0.000 . 845 . 87 LEU CB C 41.953 0.000 . 846 . 87 LEU HB2 H 1.578 0.000 . 847 . 87 LEU HB3 H 1.720 0.000 . 848 . 87 LEU CG C 27.011 0.000 . 849 . 87 LEU HG H 1.699 0.000 . 850 . 87 LEU HD1 H 0.932 0.000 . 851 . 87 LEU HD2 H 0.745 0.000 . 852 . 87 LEU CD1 C 24.980 0.000 . 853 . 87 LEU CD2 C 23.235 0.000 . 854 . 88 ASP N N 119.354 0.000 . 855 . 88 ASP H H 8.748 0.000 . 856 . 88 ASP CA C 57.095 0.000 . 857 . 88 ASP HA H 4.361 0.000 . 858 . 88 ASP CB C 39.543 0.000 . 859 . 88 ASP HB2 H 2.649 0.000 . 860 . 89 MET N N 119.675 0.000 . 861 . 89 MET H H 7.787 0.000 . 862 . 89 MET CA C 58.378 0.000 . 863 . 89 MET HA H 4.284 0.000 . 864 . 89 MET CB C 32.650 0.000 . 865 . 89 MET HB2 H 2.195 0.000 . 866 . 89 MET HB3 H 2.018 0.000 . 867 . 89 MET CG C 32.337 0.002 . 868 . 89 MET HG2 H 2.715 0.000 . 869 . 89 MET HG3 H 2.431 0.000 . 870 . 89 MET HE H 1.935 0.000 . 871 . 89 MET CE C 18.596 0.000 . 872 . 90 ILE N N 120.960 0.000 . 873 . 90 ILE H H 7.888 0.000 . 874 . 90 ILE CA C 64.549 0.000 . 875 . 90 ILE HA H 3.378 0.000 . 876 . 90 ILE CB C 37.047 0.000 . 877 . 90 ILE HB H 1.739 0.000 . 878 . 90 ILE HG2 H 0.419 0.000 . 879 . 90 ILE CG2 C 12.099 0.000 . 880 . 90 ILE CG1 C 28.707 0.001 . 881 . 90 ILE HG12 H 1.331 0.000 . 882 . 90 ILE HG13 H 0.682 0.000 . 883 . 90 ILE HD1 H 0.381 0.000 . 884 . 90 ILE CD1 C 16.574 0.000 . 885 . 91 GLN N N 120.843 0.000 . 886 . 91 GLN H H 8.277 0.000 . 887 . 91 GLN CA C 59.101 0.000 . 888 . 91 GLN HA H 3.985 0.000 . 889 . 91 GLN CB C 27.718 0.000 . 890 . 91 GLN HB2 H 2.180 0.000 . 891 . 91 GLN HB3 H 2.076 0.000 . 892 . 91 GLN CG C 33.369 0.000 . 893 . 91 GLN HG2 H 2.382 0.000 . 894 . 91 GLN NE2 N 112.354 0.005 . 895 . 91 GLN HE21 H 7.693 0.000 . 896 . 91 GLN HE22 H 6.812 0.000 . 897 . 92 GLU N N 120.376 0.000 . 898 . 92 GLU H H 8.218 0.000 . 899 . 92 GLU CA C 59.574 0.000 . 900 . 92 GLU HA H 4.031 0.000 . 901 . 92 GLU CB C 29.390 0.000 . 902 . 92 GLU HB2 H 1.977 0.000 . 903 . 92 GLU HB3 H 1.710 0.000 . 904 . 92 GLU CG C 36.094 0.000 . 905 . 92 GLU HG2 H 2.319 0.000 . 906 . 93 SER N N 114.128 0.000 . 907 . 93 SER H H 8.100 0.000 . 908 . 93 SER CA C 62.498 0.000 . 909 . 93 SER HA H 3.903 0.000 . 910 . 93 SER CB C 62.179 0.000 . 911 . 93 SER HB2 H 3.866 0.000 . 912 . 93 SER HB3 H 3.724 0.000 . 913 . 94 LYS N N 124.492 0.000 . 914 . 94 LYS H H 7.705 0.000 . 915 . 94 LYS CA C 59.505 0.000 . 916 . 94 LYS HA H 4.169 0.000 . 917 . 94 LYS CB C 31.681 0.000 . 918 . 94 LYS HB2 H 2.004 0.000 . 919 . 94 LYS HB3 H 1.961 0.000 . 920 . 94 LYS CG C 24.930 0.000 . 921 . 94 LYS HG2 H 1.554 0.000 . 922 . 94 LYS HG3 H 1.373 0.000 . 923 . 94 LYS CE C 41.666 0.000 . 924 . 94 LYS HE2 H 2.914 0.000 . 925 . 95 GLU N N 121.400 0.000 . 926 . 95 GLU H H 8.041 0.000 . 927 . 95 GLU CA C 59.059 0.000 . 928 . 95 GLU HA H 4.077 0.000 . 929 . 95 GLU CB C 29.330 0.000 . 930 . 95 GLU HB2 H 2.099 0.000 . 931 . 95 GLU CG C 36.280 0.001 . 932 . 95 GLU HG2 H 2.438 0.000 . 933 . 95 GLU HG3 H 2.280 0.000 . 934 . 96 LEU N N 117.515 0.000 . 935 . 96 LEU H H 7.575 0.000 . 936 . 96 LEU CA C 55.101 0.000 . 937 . 96 LEU HA H 4.265 0.000 . 938 . 96 LEU CB C 43.080 0.000 . 939 . 96 LEU HB2 H 1.861 0.000 . 940 . 96 LEU HB3 H 1.534 0.000 . 941 . 96 LEU CG C 26.830 0.000 . 942 . 96 LEU HG H 1.844 0.000 . 943 . 96 LEU HD1 H 0.844 0.000 . 944 . 96 LEU HD2 H 0.871 0.000 . 945 . 96 LEU CD1 C 26.975 0.000 . 946 . 96 LEU CD2 C 22.936 0.000 . 947 . 97 GLY N N 104.611 0.000 . 948 . 97 GLY H H 7.610 0.000 . 949 . 97 GLY CA C 45.124 0.000 . 950 . 97 GLY HA2 H 4.393 0.000 . 951 . 97 GLY HA3 H 3.701 0.000 . 952 . 98 ALA N N 123.996 0.000 . 953 . 98 ALA H H 8.353 0.000 . 954 . 98 ALA CA C 53.000 0.000 . 955 . 98 ALA HA H 4.266 0.000 . 956 . 98 ALA HB H 1.078 0.000 . 957 . 98 ALA CB C 18.487 0.000 . 958 . 99 LEU N N 121.865 0.000 . 959 . 99 LEU H H 8.972 0.000 . 960 . 99 LEU CA C 57.705 0.000 . 961 . 99 LEU HA H 3.902 0.000 . 962 . 99 LEU CB C 43.139 0.000 . 963 . 99 LEU HB2 H 1.157 0.000 . 964 . 99 LEU HB3 H 0.942 0.000 . 965 . 99 LEU CG C 26.533 0.000 . 966 . 99 LEU HG H 1.669 0.000 . 967 . 99 LEU HD1 H 0.415 0.000 . 968 . 99 LEU HD2 H 0.711 0.000 . 969 . 99 LEU CD1 C 24.758 0.000 . 970 . 99 LEU CD2 C 22.386 0.000 . 971 . 100 THR N N 105.457 0.000 . 972 . 100 THR H H 7.156 0.000 . 973 . 100 THR CA C 59.519 0.000 . 974 . 100 THR HA H 4.337 0.000 . 975 . 100 THR CB C 66.953 0.000 . 976 . 100 THR HB H 4.506 0.000 . 977 . 100 THR HG2 H 0.848 0.000 . 978 . 100 THR CG2 C 19.305 0.000 . 979 . 101 HIS N N 120.492 0.000 . 980 . 101 HIS H H 8.123 0.000 . 981 . 101 HIS CA C 53.929 0.000 . 982 . 101 HIS HA H 5.698 0.000 . 983 . 101 HIS CB C 34.029 0.000 . 984 . 101 HIS HB2 H 2.748 0.009 . 985 . 101 HIS CD2 C 120.805 0.011 . 986 . 101 HIS CE1 C 140.612 0.000 . 987 . 101 HIS HD2 H 6.498 0.005 . 988 . 101 HIS HE1 H 7.576 0.013 . 989 . 102 PHE N N 120.843 0.000 . 990 . 102 PHE H H 8.943 0.000 . 991 . 102 PHE CA C 55.703 0.000 . 992 . 102 PHE HA H 4.713 0.008 . 993 . 102 PHE CB C 42.109 0.000 . 994 . 102 PHE HB2 H 2.999 0.007 . 995 . 102 PHE HB3 H 2.600 0.005 . 996 . 102 PHE HD1 H 7.044 0.008 . 997 . 102 PHE HE1 H 7.052 0.000 . 998 . 102 PHE CD1 C 133.614 0.288 . 999 . 102 PHE CE1 C 133.430 0.000 . 1000 . 103 ALA N N 125.280 0.000 . 1001 . 103 ALA H H 8.507 0.000 . 1002 . 103 ALA CA C 50.731 0.000 . 1003 . 103 ALA HA H 4.982 0.000 . 1004 . 103 ALA HB H 1.388 0.000 . 1005 . 103 ALA CB C 19.521 0.000 . 1006 . 104 LYS N N 119.295 0.000 . 1007 . 104 LYS H H 7.640 0.000 . 1008 . 104 LYS CA C 50.375 0.000 . 1009 . 104 LYS HA H 4.980 0.000 . 1010 . 105 PRO CD C 50.355 0.007 . 1011 . 105 PRO CA C 61.928 0.000 . 1012 . 105 PRO HA H 4.231 0.007 . 1013 . 105 PRO CB C 34.004 0.003 . 1014 . 105 PRO HB2 H 2.213 0.000 . 1015 . 105 PRO HB3 H 1.964 0.000 . 1016 . 105 PRO CG C 24.977 0.000 . 1017 . 105 PRO HG2 H 1.959 0.000 . 1018 . 105 PRO HG3 H 1.874 0.000 . 1019 . 105 PRO HD2 H 3.417 0.000 . 1020 . 105 PRO HD3 H 3.611 0.000 . 1021 . 106 PHE N N 119.091 0.000 . 1022 . 106 PHE H H 7.551 0.000 . 1023 . 106 PHE CA C 54.079 0.000 . 1024 . 106 PHE HA H 5.056 0.011 . 1025 . 106 PHE CB C 40.192 0.000 . 1026 . 106 PHE HB2 H 3.050 0.004 . 1027 . 106 PHE HB3 H 3.154 0.010 . 1028 . 106 PHE HD1 H 6.970 0.001 . 1029 . 106 PHE HE1 H 7.161 0.001 . 1030 . 106 PHE CD1 C 135.172 0.006 . 1031 . 106 PHE CE1 C 133.607 0.029 . 1032 . 107 ASP N N 122.711 0.000 . 1033 . 107 ASP H H 9.215 0.001 . 1034 . 107 ASP CA C 53.122 0.000 . 1035 . 107 ASP HA H 4.860 0.000 . 1036 . 107 ASP CB C 41.714 0.000 . 1037 . 107 ASP HB2 H 2.923 0.000 . 1038 . 107 ASP HB3 H 2.642 0.000 . 1039 . 108 ILE N N 126.536 0.000 . 1040 . 108 ILE H H 8.778 0.000 . 1041 . 108 ILE CA C 62.841 0.000 . 1042 . 108 ILE HA H 3.723 0.000 . 1043 . 108 ILE CB C 37.497 0.000 . 1044 . 108 ILE HB H 1.911 0.000 . 1045 . 108 ILE HG2 H 0.863 0.000 . 1046 . 108 ILE CG2 C 18.366 0.000 . 1047 . 108 ILE CG1 C 28.292 0.000 . 1048 . 108 ILE HG12 H 1.468 0.000 . 1049 . 108 ILE HG13 H 1.358 0.000 . 1050 . 108 ILE HD1 H 0.802 0.000 . 1051 . 108 ILE CD1 C 12.687 0.000 . 1052 . 109 ASP N N 120.463 0.000 . 1053 . 109 ASP H H 8.058 0.000 . 1054 . 109 ASP CA C 57.641 0.000 . 1055 . 109 ASP HA H 4.318 0.000 . 1056 . 110 GLU N N 120.025 0.000 . 1057 . 110 GLU H H 7.734 0.000 . 1058 . 110 GLU CA C 59.213 0.000 . 1059 . 110 GLU HA H 4.082 0.000 . 1060 . 110 GLU CB C 29.791 0.000 . 1061 . 110 GLU HB2 H 2.212 0.000 . 1062 . 110 GLU CG C 36.598 0.000 . 1063 . 110 GLU HG2 H 2.272 0.000 . 1064 . 110 GLU HG3 H 2.436 0.000 . 1065 . 111 ILE N N 119.412 0.000 . 1066 . 111 ILE H H 7.640 0.000 . 1067 . 111 ILE CA C 63.574 0.000 . 1068 . 111 ILE HA H 3.415 0.000 . 1069 . 111 ILE CB C 36.803 0.000 . 1070 . 111 ILE HB H 1.200 0.000 . 1071 . 111 ILE HG2 H 0.488 0.003 . 1072 . 111 ILE CG2 C 16.996 0.000 . 1073 . 111 ILE CG1 C 28.069 0.000 . 1074 . 111 ILE HG12 H 0.440 0.000 . 1075 . 111 ILE HD1 H -0.355 0.008 . 1076 . 111 ILE CD1 C 11.462 0.000 . 1077 . 112 ARG N N 121.835 0.000 . 1078 . 112 ARG H H 8.200 0.000 . 1079 . 112 ARG CA C 60.263 0.000 . 1080 . 112 ARG HA H 3.904 0.000 . 1081 . 112 ARG CB C 30.294 0.000 . 1082 . 112 ARG HB2 H 1.969 0.000 . 1083 . 112 ARG CG C 27.611 0.000 . 1084 . 112 ARG HG2 H 1.319 0.000 . 1085 . 112 ARG HG3 H 1.694 0.000 . 1086 . 112 ARG CD C 43.391 0.000 . 1087 . 112 ARG HD2 H 3.090 0.000 . 1088 . 112 ARG HD3 H 3.184 0.000 . 1089 . 112 ARG NE N 84.932 0.000 . 1090 . 112 ARG HE H 7.115 0.000 . 1091 . 113 ASP N N 118.087 0.000 . 1092 . 113 ASP H H 7.967 0.000 . 1093 . 113 ASP CA C 57.180 0.000 . 1094 . 113 ASP HA H 4.360 0.000 . 1095 . 113 ASP CB C 40.391 0.004 . 1096 . 113 ASP HB2 H 2.772 0.000 . 1097 . 113 ASP HB3 H 2.587 0.000 . 1098 . 114 ALA N N 122.565 0.000 . 1099 . 114 ALA H H 8.005 0.000 . 1100 . 114 ALA CA C 55.086 0.000 . 1101 . 114 ALA HA H 4.136 0.000 . 1102 . 114 ALA HB H 1.691 0.000 . 1103 . 114 ALA CB C 18.681 0.000 . 1104 . 115 VAL N N 117.602 0.000 . 1105 . 115 VAL H H 8.176 0.000 . 1106 . 115 VAL CA C 67.836 0.000 . 1107 . 115 VAL HA H 3.373 0.000 . 1108 . 115 VAL CB C 31.114 0.000 . 1109 . 115 VAL HB H 2.064 0.000 . 1110 . 115 VAL HG1 H 0.320 0.000 . 1111 . 115 VAL HG2 H 0.742 0.000 . 1112 . 115 VAL CG1 C 20.879 0.000 . 1113 . 115 VAL CG2 C 23.668 0.000 . 1114 . 116 LYS N N 116.493 0.000 . 1115 . 116 LYS H H 7.734 0.000 . 1116 . 116 LYS CA C 59.245 0.000 . 1117 . 116 LYS HA H 4.501 0.000 . 1118 . 116 LYS CG C 25.524 0.000 . 1119 . 116 LYS HG2 H 1.854 0.000 . 1120 . 117 LYS N N 117.427 0.000 . 1121 . 117 LYS H H 7.416 0.000 . 1122 . 117 LYS CA C 58.429 0.000 . 1123 . 117 LYS HA H 3.949 0.000 . 1124 . 117 LYS CB C 32.249 0.000 . 1125 . 117 LYS HB2 H 1.649 0.000 . 1126 . 117 LYS CG C 24.731 0.002 . 1127 . 117 LYS HG2 H 1.231 0.000 . 1128 . 117 LYS HG3 H 0.850 0.000 . 1129 . 117 LYS CD C 29.211 0.000 . 1130 . 117 LYS HD2 H 1.421 0.000 . 1131 . 117 LYS CE C 42.067 0.000 . 1132 . 117 LYS HE2 H 2.735 0.000 . 1133 . 117 LYS HE3 H 2.797 0.000 . 1134 . 118 TYR N N 116.142 0.000 . 1135 . 118 TYR H H 7.740 0.000 . 1136 . 118 TYR CA C 59.770 0.000 . 1137 . 118 TYR HA H 4.514 0.008 . 1138 . 118 TYR CB C 38.944 0.000 . 1139 . 118 TYR HB2 H 3.043 0.002 . 1140 . 118 TYR HB3 H 2.556 0.008 . 1141 . 118 TYR HD1 H 7.133 0.001 . 1142 . 118 TYR HE1 H 6.754 0.001 . 1143 . 118 TYR CD1 C 135.562 0.000 . 1144 . 118 TYR CE2 C 120.412 0.001 . 1145 . 119 LEU N N 121.952 0.000 . 1146 . 119 LEU H H 8.265 0.000 . 1147 . 119 LEU CA C 52.482 0.000 . 1148 . 119 LEU HA H 4.646 0.000 . 1149 . 119 LEU CB C 42.727 0.000 . 1150 . 119 LEU HB2 H 1.230 0.000 . 1151 . 119 LEU HB3 H 1.838 0.000 . 1152 . 119 LEU CG C 25.759 0.000 . 1153 . 119 LEU HG H 0.653 0.005 . 1154 . 120 PRO CD C 49.969 0.002 . 1155 . 120 PRO CA C 63.378 0.000 . 1156 . 120 PRO HA H 4.496 0.000 . 1157 . 120 PRO CB C 31.969 0.007 . 1158 . 120 PRO HB2 H 1.873 0.000 . 1159 . 120 PRO HB3 H 2.305 0.000 . 1160 . 120 PRO CG C 27.461 0.000 . 1161 . 120 PRO HG2 H 2.019 0.000 . 1162 . 120 PRO HD2 H 3.445 0.000 . 1163 . 120 PRO HD3 H 3.543 0.000 . 1164 . 121 LEU N N 123.237 0.000 . 1165 . 121 LEU H H 8.283 0.000 . 1166 . 121 LEU CA C 54.918 0.000 . 1167 . 121 LEU HA H 4.324 0.000 . 1168 . 121 LEU CB C 42.546 0.000 . 1169 . 121 LEU HB2 H 1.572 0.000 . 1170 . 121 LEU HB3 H 1.464 0.000 . 1171 . 121 LEU CG C 26.914 0.000 . 1172 . 121 LEU HG H 1.501 0.000 . 1173 . 121 LEU HD1 H 0.613 0.000 . 1174 . 121 LEU HD2 H 0.622 0.000 . 1175 . 121 LEU CD1 C 25.023 0.000 . 1176 . 121 LEU CD2 C 23.809 0.000 . 1177 . 122 LYS N N 123.441 0.000 . 1178 . 122 LYS H H 8.471 0.000 . 1179 . 122 LYS CA C 56.132 0.000 . 1180 . 122 LYS HA H 4.388 0.000 . 1181 . 122 LYS CB C 33.149 0.000 . 1182 . 122 LYS HB2 H 1.869 0.000 . 1183 . 122 LYS HB3 H 1.796 0.000 . 1184 . 122 LYS CG C 24.324 0.000 . 1185 . 122 LYS HG2 H 1.429 0.000 . 1186 . 122 LYS CD C 29.133 0.000 . 1187 . 122 LYS HD2 H 1.680 0.000 . 1188 . 122 LYS CE C 42.041 0.000 . 1189 . 122 LYS HE2 H 3.008 0.000 . 1190 . 123 SER N N 117.552 0.000 . 1191 . 123 SER H H 8.391 0.000 . 1192 . 123 SER CA C 58.366 0.000 . 1193 . 123 SER HA H 4.033 0.000 . 1194 . 123 SER CB C 64.068 0.000 . 1195 . 123 SER HB2 H 3.852 0.000 . 1196 . 124 ASN N N 125.958 0.000 . 1197 . 124 ASN H H 8.058 0.000 . 1198 . 124 ASN CA C 54.831 0.000 . 1199 . 124 ASN HA H 4.484 0.000 . 1200 . 124 ASN CB C 39.955 0.002 . 1201 . 124 ASN HB2 H 2.749 0.000 . 1202 . 124 ASN HB3 H 2.706 0.000 . stop_ save_