data_6573 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of VPS4A MIT Domain ; _BMRB_accession_number 6573 _BMRB_flat_file_name bmr6573.str _Entry_type original _Submission_date 2005-03-31 _Accession_date 2005-04-14 _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 Scott J. A. . 2 Gaspar J. . . 3 Stuchell M. . . 4 Alam S. . . 5 Skalicky J. . . 6 Sundquist W. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 761 "13C chemical shifts" 402 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-17 original author . stop_ _Original_release_date 2005-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and ESCRT-III protein interactions of the MIT domain of human VPS4A.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16174732 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scott A. . . 2 Gaspar J. . . 3 Stuchell-Brereton M. D. . 4 Alam S. L. . 5 Skalicky J. J. . 6 Sundquist W. I. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 102 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13813 _Page_last 13818 _Year 2005 _Details . loop_ _Keyword VPS4 'MIT domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_VPS4A _Saveframe_category molecular_system _Mol_system_name 'vacuolar protein sorting factor 4A' _Abbreviation_common VPS4A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'vacuolar protein sorting factor 4A' $VPS4A 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_VPS4A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'vacuolar protein sorting factor 4A' _Abbreviation_common VPS4A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MTTSTLQKAIDLVTKATEED KAKNYEEALRLYQHAVEYFL HAIKYEAHSDKAKESIRAKC VQYLDRAEKLKDYLRSKEKH GKKPVKENQSEGKGSDSDSE GDNPEKKKLQEQLMGAVVME KP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 THR 4 SER 5 THR 6 LEU 7 GLN 8 LYS 9 ALA 10 ILE 11 ASP 12 LEU 13 VAL 14 THR 15 LYS 16 ALA 17 THR 18 GLU 19 GLU 20 ASP 21 LYS 22 ALA 23 LYS 24 ASN 25 TYR 26 GLU 27 GLU 28 ALA 29 LEU 30 ARG 31 LEU 32 TYR 33 GLN 34 HIS 35 ALA 36 VAL 37 GLU 38 TYR 39 PHE 40 LEU 41 HIS 42 ALA 43 ILE 44 LYS 45 TYR 46 GLU 47 ALA 48 HIS 49 SER 50 ASP 51 LYS 52 ALA 53 LYS 54 GLU 55 SER 56 ILE 57 ARG 58 ALA 59 LYS 60 CYS 61 VAL 62 GLN 63 TYR 64 LEU 65 ASP 66 ARG 67 ALA 68 GLU 69 LYS 70 LEU 71 LYS 72 ASP 73 TYR 74 LEU 75 ARG 76 SER 77 LYS 78 GLU 79 LYS 80 HIS 81 GLY 82 LYS 83 LYS 84 PRO 85 VAL 86 LYS 87 GLU 88 ASN 89 GLN 90 SER 91 GLU 92 GLY 93 LYS 94 GLY 95 SER 96 ASP 97 SER 98 ASP 99 SER 100 GLU 101 GLY 102 ASP 103 ASN 104 PRO 105 GLU 106 LYS 107 LYS 108 LYS 109 LEU 110 GLN 111 GLU 112 GLN 113 LEU 114 MET 115 GLY 116 ALA 117 VAL 118 VAL 119 MET 120 GLU 121 LYS 122 PRO 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 1YXR "Nmr Structure Of Vps4a Mit Domain" 63.11 77 100.00 100.00 3.44e-46 PDB 2JQ9 "Vps4a Mit-Chmp1a Complex" 68.85 84 100.00 100.00 8.65e-52 PDB 2K3W "Nmr Structure Of Vps4a-Mit-Chmp6" 68.85 84 100.00 100.00 8.65e-52 DBJ BAC00961 "vacuolar sorting protein4 A [Rattus norvegicus]" 100.00 437 98.36 100.00 7.34e-77 DBJ BAC33165 "unnamed protein product [Mus musculus]" 100.00 437 98.36 100.00 7.34e-77 DBJ BAE34833 "unnamed protein product [Mus musculus]" 100.00 437 98.36 100.00 7.34e-77 DBJ BAE41476 "unnamed protein product [Mus musculus]" 100.00 437 97.54 99.18 6.65e-76 DBJ BAG37514 "unnamed protein product [Homo sapiens]" 100.00 437 100.00 100.00 5.44e-78 GB AAD42971 "vacuolar sorting protein 4, partial [Homo sapiens]" 95.90 432 100.00 100.00 4.21e-74 GB AAD49227 "SKD1-homolog [Homo sapiens]" 100.00 437 100.00 100.00 5.44e-78 GB AAF17203 "SKD1 protein [Homo sapiens]" 100.00 437 99.18 100.00 2.18e-77 GB AAG01470 "vacuolar protein sorting factor 4A [Homo sapiens]" 100.00 437 100.00 100.00 5.44e-78 GB AAH18368 "Vacuolar protein sorting 4a (yeast) [Mus musculus]" 100.00 437 98.36 100.00 7.34e-77 REF NP_001040080 "vacuolar protein sorting-associated protein 4A [Bos taurus]" 100.00 318 97.54 99.18 1.74e-77 REF NP_001253930 "vacuolar protein sorting-associated protein 4A [Macaca mulatta]" 100.00 437 100.00 100.00 5.33e-78 REF NP_037377 "vacuolar protein sorting-associated protein 4A [Homo sapiens]" 100.00 437 100.00 100.00 5.44e-78 REF NP_569053 "vacuolar protein sorting-associated protein 4A [Mus musculus]" 100.00 437 98.36 100.00 7.34e-77 REF NP_663711 "vacuolar protein sorting-associated protein 4A [Rattus norvegicus]" 100.00 437 98.36 100.00 7.34e-77 SP Q793F9 "RecName: Full=Vacuolar protein sorting-associated protein 4A [Rattus norvegicus]" 100.00 437 98.36 100.00 7.34e-77 SP Q8VEJ9 "RecName: Full=Vacuolar protein sorting-associated protein 4A [Mus musculus]" 100.00 437 98.36 100.00 7.34e-77 SP Q9UN37 "RecName: Full=Vacuolar protein sorting-associated protein 4A; AltName: Full=Protein SKD2; AltName: Full=VPS4-1; Short=hVPS4 [Ho" 100.00 437 100.00 100.00 5.44e-78 TPG DAA20141 "TPA: vacuolar protein sorting 4 homolog A [Bos taurus]" 100.00 318 97.54 99.18 1.74e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VPS4A human 9606 Eukaryota Metazoa Homo sapiens 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 $VPS4A '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 $VPS4A . mM '[U-13C; U-15N]' NaCl 50 mM . 'sodium phosphate' 20 mM . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Task processing stop_ _Details 'Accelyrs, San Diego' save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'TD Goddard and DG Kneller' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task 'structure solution' stop_ _Details 'P Guntert' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'AT Brunger, et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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 5.5 . pH temperature 298 . K 'ionic strength' 50 . 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 . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'vacuolar protein sorting factor 4A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET H H 8.575 0.000 . 2 . 1 MET HA H 4.519 0.002 . 3 . 1 MET HB2 H 2.045 0.002 . 4 . 1 MET HB3 H 1.988 0.006 . 5 . 1 MET HG2 H 2.531 0.002 . 6 . 1 MET HG3 H 2.478 0.003 . 7 . 1 MET CA C 55.549 0.010 . 8 . 1 MET CB C 33.010 0.000 . 9 . 1 MET CG C 32.090 0.000 . 10 . 1 MET N N 122.699 0.000 . 11 . 2 THR H H 8.314 0.004 . 12 . 2 THR HA H 4.391 0.001 . 13 . 2 THR HB H 4.178 0.001 . 14 . 2 THR HG2 H 1.177 0.003 . 15 . 2 THR CA C 61.910 0.007 . 16 . 2 THR CB C 69.786 0.010 . 17 . 2 THR CG2 C 21.648 0.042 . 18 . 2 THR N N 116.906 0.030 . 19 . 3 THR H H 8.117 0.006 . 20 . 3 THR HA H 4.420 0.010 . 21 . 3 THR HB H 4.247 0.005 . 22 . 3 THR HG2 H 1.185 0.004 . 23 . 3 THR CA C 61.345 0.002 . 24 . 3 THR CB C 70.215 0.007 . 25 . 3 THR CG2 C 21.818 0.055 . 26 . 3 THR N N 116.471 0.022 . 27 . 4 SER H H 8.481 0.009 . 28 . 4 SER HA H 4.530 0.005 . 29 . 4 SER HB2 H 4.282 0.004 . 30 . 4 SER HB3 H 3.923 0.004 . 31 . 4 SER CA C 58.285 0.000 . 32 . 4 SER CB C 64.067 0.038 . 33 . 4 SER N N 118.846 0.009 . 34 . 5 THR H H 9.796 0.019 . 35 . 5 THR HA H 3.757 0.005 . 36 . 5 THR HB H 4.276 0.004 . 37 . 5 THR HG2 H 1.260 0.006 . 38 . 5 THR CA C 66.461 0.017 . 39 . 5 THR CB C 68.064 0.030 . 40 . 5 THR CG2 C 24.016 0.014 . 41 . 5 THR N N 121.735 0.005 . 42 . 6 LEU H H 8.526 0.010 . 43 . 6 LEU HA H 3.881 0.005 . 44 . 6 LEU HB2 H 1.755 0.003 . 45 . 6 LEU HB3 H 1.587 0.007 . 46 . 6 LEU HG H 1.692 0.006 . 47 . 6 LEU HD1 H 0.916 0.006 . 48 . 6 LEU HD2 H 1.034 0.003 . 49 . 6 LEU CA C 58.032 0.006 . 50 . 6 LEU CB C 41.827 0.054 . 51 . 6 LEU CG C 26.953 0.000 . 52 . 6 LEU CD1 C 24.973 0.000 . 53 . 6 LEU CD2 C 24.265 0.007 . 54 . 6 LEU N N 122.533 0.032 . 55 . 7 GLN H H 7.951 0.007 . 56 . 7 GLN HA H 3.771 0.005 . 57 . 7 GLN HB2 H 2.084 0.007 . 58 . 7 GLN HB3 H 1.997 0.005 . 59 . 7 GLN HG2 H 2.336 0.002 . 60 . 7 GLN HG3 H 2.336 0.002 . 61 . 7 GLN HE21 H 7.708 0.001 . 62 . 7 GLN HE22 H 6.825 0.003 . 63 . 7 GLN CA C 58.450 0.015 . 64 . 7 GLN CB C 28.223 0.014 . 65 . 7 GLN CG C 33.834 0.013 . 66 . 7 GLN N N 117.366 0.030 . 67 . 7 GLN NE2 N 115.229 0.007 . 68 . 8 LYS H H 7.630 0.002 . 69 . 8 LYS HA H 3.862 0.004 . 70 . 8 LYS HB2 H 1.423 0.003 . 71 . 8 LYS HB3 H 1.224 0.004 . 72 . 8 LYS HG2 H 1.237 0.002 . 73 . 8 LYS HG3 H 0.970 0.004 . 74 . 8 LYS HD2 H 1.246 0.002 . 75 . 8 LYS HD3 H 1.246 0.002 . 76 . 8 LYS HE2 H 2.674 0.003 . 77 . 8 LYS HE3 H 2.608 0.002 . 78 . 8 LYS CA C 59.290 0.024 . 79 . 8 LYS CB C 31.872 0.050 . 80 . 8 LYS CG C 25.063 0.052 . 81 . 8 LYS CD C 29.366 0.002 . 82 . 8 LYS CE C 42.060 0.007 . 83 . 8 LYS N N 118.791 0.020 . 84 . 9 ALA H H 7.729 0.008 . 85 . 9 ALA HA H 3.593 0.005 . 86 . 9 ALA HB H 0.416 0.005 . 87 . 9 ALA CA C 55.731 0.010 . 88 . 9 ALA CB C 16.911 0.009 . 89 . 9 ALA N N 121.729 0.021 . 90 . 10 ILE H H 7.980 0.005 . 91 . 10 ILE HA H 3.622 0.006 . 92 . 10 ILE HB H 1.899 0.006 . 93 . 10 ILE HG12 H 1.300 0.004 . 94 . 10 ILE HG13 H 1.300 0.004 . 95 . 10 ILE HG2 H 0.924 0.006 . 96 . 10 ILE HD1 H 0.890 0.003 . 97 . 10 ILE CA C 64.759 0.011 . 98 . 10 ILE CB C 37.938 0.007 . 99 . 10 ILE CG1 C 29.300 0.000 . 100 . 10 ILE CG2 C 16.997 0.021 . 101 . 10 ILE CD1 C 13.062 0.015 . 102 . 10 ILE N N 118.181 0.011 . 103 . 11 ASP H H 8.561 0.008 . 104 . 11 ASP HA H 4.348 0.004 . 105 . 11 ASP HB2 H 2.734 0.003 . 106 . 11 ASP HB3 H 2.592 0.007 . 107 . 11 ASP CA C 57.746 0.019 . 108 . 11 ASP CB C 40.055 0.065 . 109 . 11 ASP N N 123.219 0.040 . 110 . 12 LEU H H 8.008 0.004 . 111 . 12 LEU HA H 4.051 0.003 . 112 . 12 LEU HB2 H 1.943 0.004 . 113 . 12 LEU HB3 H 1.348 0.004 . 114 . 12 LEU HG H 0.657 0.005 . 115 . 12 LEU HD1 H 0.857 0.003 . 116 . 12 LEU HD2 H 0.857 0.003 . 117 . 12 LEU CA C 58.376 0.004 . 118 . 12 LEU CB C 42.287 0.011 . 119 . 12 LEU CG C 26.456 0.008 . 120 . 12 LEU CD1 C 23.764 0.011 . 121 . 12 LEU N N 121.304 0.013 . 122 . 13 VAL H H 8.538 0.005 . 123 . 13 VAL HA H 3.480 0.007 . 124 . 13 VAL HB H 2.123 0.001 . 125 . 13 VAL HG1 H 0.914 0.005 . 126 . 13 VAL HG2 H 0.640 0.007 . 127 . 13 VAL CA C 66.263 0.015 . 128 . 13 VAL CB C 30.985 0.007 . 129 . 13 VAL CG1 C 21.283 0.047 . 130 . 13 VAL CG2 C 23.551 0.042 . 131 . 13 VAL N N 120.048 0.007 . 132 . 14 THR H H 8.423 0.007 . 133 . 14 THR HA H 3.886 0.003 . 134 . 14 THR HB H 4.400 0.003 . 135 . 14 THR HG2 H 1.233 0.002 . 136 . 14 THR CA C 67.331 0.056 . 137 . 14 THR CB C 68.545 0.017 . 138 . 14 THR CG2 C 21.363 0.006 . 139 . 14 THR N N 121.449 0.012 . 140 . 15 LYS H H 7.405 0.005 . 141 . 15 LYS HA H 4.079 0.009 . 142 . 15 LYS HB2 H 1.948 0.007 . 143 . 15 LYS HB3 H 1.857 0.004 . 144 . 15 LYS HG2 H 1.523 0.002 . 145 . 15 LYS HG3 H 1.430 0.002 . 146 . 15 LYS HD2 H 1.625 0.002 . 147 . 15 LYS HD3 H 1.625 0.002 . 148 . 15 LYS HE2 H 3.030 0.001 . 149 . 15 LYS HE3 H 3.030 0.001 . 150 . 15 LYS CA C 59.031 0.034 . 151 . 15 LYS CB C 32.367 0.013 . 152 . 15 LYS CG C 25.193 0.000 . 153 . 15 LYS CD C 28.715 0.000 . 154 . 15 LYS CE C 42.000 0.000 . 155 . 15 LYS N N 122.410 0.014 . 156 . 16 ALA H H 8.900 0.005 . 157 . 16 ALA HA H 3.449 0.007 . 158 . 16 ALA HB H 0.526 0.005 . 159 . 16 ALA CA C 55.824 0.007 . 160 . 16 ALA CB C 18.072 0.018 . 161 . 16 ALA N N 122.938 0.004 . 162 . 17 THR H H 8.347 0.005 . 163 . 17 THR HA H 4.116 0.007 . 164 . 17 THR HB H 4.417 0.003 . 165 . 17 THR HG2 H 1.453 0.001 . 166 . 17 THR CA C 66.540 0.008 . 167 . 17 THR CB C 69.395 0.011 . 168 . 17 THR CG2 C 21.338 0.004 . 169 . 17 THR N N 111.700 0.017 . 170 . 18 GLU H H 7.499 0.003 . 171 . 18 GLU HA H 4.019 0.007 . 172 . 18 GLU HB2 H 2.108 0.002 . 173 . 18 GLU HB3 H 2.224 0.002 . 174 . 18 GLU HG2 H 2.251 0.004 . 175 . 18 GLU HG3 H 2.418 0.001 . 176 . 18 GLU CA C 59.556 0.005 . 177 . 18 GLU CB C 29.410 0.000 . 178 . 18 GLU CG C 35.942 0.046 . 179 . 18 GLU N N 122.940 0.007 . 180 . 19 GLU H H 8.245 0.008 . 181 . 19 GLU HA H 4.463 0.008 . 182 . 19 GLU HB2 H 1.656 0.002 . 183 . 19 GLU HB3 H 1.992 0.002 . 184 . 19 GLU HG2 H 2.412 0.004 . 185 . 19 GLU HG3 H 1.992 0.003 . 186 . 19 GLU CA C 58.335 0.010 . 187 . 19 GLU CB C 28.270 0.000 . 188 . 19 GLU CG C 34.686 0.020 . 189 . 19 GLU N N 120.006 0.019 . 190 . 20 ASP H H 8.706 0.006 . 191 . 20 ASP HA H 4.083 0.004 . 192 . 20 ASP HB2 H 3.310 0.002 . 193 . 20 ASP HB3 H 3.025 0.005 . 194 . 20 ASP CA C 56.770 0.010 . 195 . 20 ASP CB C 41.703 0.025 . 196 . 20 ASP N N 121.566 0.022 . 197 . 21 LYS H H 8.260 0.006 . 198 . 21 LYS HA H 3.972 0.006 . 199 . 21 LYS HB2 H 1.926 0.003 . 200 . 21 LYS HB3 H 1.926 0.003 . 201 . 21 LYS HG2 H 1.674 0.003 . 202 . 21 LYS HG3 H 1.488 0.004 . 203 . 21 LYS HD2 H 1.684 0.003 . 204 . 21 LYS HD3 H 1.684 0.003 . 205 . 21 LYS HE2 H 2.952 0.001 . 206 . 21 LYS HE3 H 2.952 0.001 . 207 . 21 LYS CA C 59.715 0.003 . 208 . 21 LYS CB C 32.333 0.017 . 209 . 21 LYS CG C 25.368 0.001 . 210 . 21 LYS CD C 29.500 0.000 . 211 . 21 LYS CE C 42.142 0.000 . 212 . 21 LYS N N 120.590 0.043 . 213 . 22 ALA H H 7.436 0.002 . 214 . 22 ALA HA H 4.187 0.003 . 215 . 22 ALA HB H 1.422 0.001 . 216 . 22 ALA CA C 52.352 0.003 . 217 . 22 ALA CB C 18.621 0.004 . 218 . 22 ALA N N 119.321 0.007 . 219 . 23 LYS H H 7.934 0.004 . 220 . 23 LYS HA H 2.919 0.002 . 221 . 23 LYS HB2 H 1.520 0.010 . 222 . 23 LYS HB3 H 2.021 0.004 . 223 . 23 LYS HG2 H 1.221 0.006 . 224 . 23 LYS HG3 H 1.221 0.006 . 225 . 23 LYS HD2 H 1.635 0.003 . 226 . 23 LYS HD3 H 1.635 0.003 . 227 . 23 LYS HE2 H 3.010 0.003 . 228 . 23 LYS HE3 H 3.010 0.003 . 229 . 23 LYS CA C 57.163 0.024 . 230 . 23 LYS CB C 28.645 0.000 . 231 . 23 LYS CG C 25.158 0.000 . 232 . 23 LYS CD C 29.575 0.000 . 233 . 23 LYS CE C 42.560 0.000 . 234 . 23 LYS N N 113.181 0.024 . 235 . 24 ASN H H 8.347 0.006 . 236 . 24 ASN HA H 4.993 0.004 . 237 . 24 ASN HB2 H 2.710 0.002 . 238 . 24 ASN HB3 H 3.172 0.002 . 239 . 24 ASN HD21 H 8.093 0.001 . 240 . 24 ASN HD22 H 6.787 0.000 . 241 . 24 ASN CA C 50.531 0.012 . 242 . 24 ASN CB C 35.883 0.006 . 243 . 24 ASN N N 120.407 0.041 . 244 . 24 ASN ND2 N 113.890 0.014 . 245 . 25 TYR H H 7.179 0.003 . 246 . 25 TYR HA H 4.274 0.004 . 247 . 25 TYR HB2 H 3.128 0.018 . 248 . 25 TYR HB3 H 3.016 0.005 . 249 . 25 TYR HD1 H 7.086 0.007 . 250 . 25 TYR HD2 H 7.086 0.007 . 251 . 25 TYR HE1 H 6.929 0.005 . 252 . 25 TYR HE2 H 6.929 0.005 . 253 . 25 TYR CA C 60.476 0.050 . 254 . 25 TYR CB C 38.140 0.049 . 255 . 25 TYR CD1 C 132.006 0.050 . 256 . 25 TYR CE1 C 118.843 0.032 . 257 . 25 TYR N N 118.292 0.032 . 258 . 26 GLU H H 9.311 0.006 . 259 . 26 GLU HA H 3.956 0.003 . 260 . 26 GLU HB2 H 2.056 0.004 . 261 . 26 GLU HB3 H 2.139 0.003 . 262 . 26 GLU HG2 H 2.383 0.002 . 263 . 26 GLU HG3 H 2.383 0.002 . 264 . 26 GLU CA C 60.761 0.010 . 265 . 26 GLU CB C 29.103 0.037 . 266 . 26 GLU CG C 37.170 0.004 . 267 . 26 GLU N N 119.489 0.008 . 268 . 27 GLU H H 7.518 0.005 . 269 . 27 GLU HA H 4.285 0.008 . 270 . 27 GLU HB2 H 1.723 0.003 . 271 . 27 GLU HB3 H 1.947 0.005 . 272 . 27 GLU HG2 H 2.153 0.005 . 273 . 27 GLU HG3 H 2.277 0.003 . 274 . 27 GLU CA C 58.124 0.011 . 275 . 27 GLU CB C 29.724 0.012 . 276 . 27 GLU CG C 34.980 0.024 . 277 . 27 GLU N N 119.507 0.016 . 278 . 28 ALA H H 8.334 0.004 . 279 . 28 ALA HA H 3.714 0.005 . 280 . 28 ALA HB H 1.413 0.002 . 281 . 28 ALA CA C 55.993 0.019 . 282 . 28 ALA CB C 17.827 0.017 . 283 . 28 ALA N N 119.911 0.059 . 284 . 29 LEU H H 8.487 0.006 . 285 . 29 LEU HA H 4.137 0.005 . 286 . 29 LEU HB2 H 2.076 0.004 . 287 . 29 LEU HB3 H 1.669 0.003 . 288 . 29 LEU HG H 0.895 0.003 . 289 . 29 LEU HD1 H 1.066 0.004 . 290 . 29 LEU HD2 H 1.066 0.004 . 291 . 29 LEU CA C 59.311 0.044 . 292 . 29 LEU CB C 41.928 0.012 . 293 . 29 LEU CG C 26.953 0.000 . 294 . 29 LEU CD1 C 25.033 0.008 . 295 . 29 LEU N N 116.317 0.024 . 296 . 30 ARG H H 7.231 0.003 . 297 . 30 ARG HA H 4.045 0.006 . 298 . 30 ARG HB2 H 1.918 0.007 . 299 . 30 ARG HB3 H 1.918 0.007 . 300 . 30 ARG HG2 H 1.714 0.002 . 301 . 30 ARG HG3 H 1.478 0.002 . 302 . 30 ARG HD2 H 3.247 0.014 . 303 . 30 ARG HD3 H 3.166 0.006 . 304 . 30 ARG HE H 7.612 0.001 . 305 . 30 ARG CA C 59.283 0.000 . 306 . 30 ARG CB C 30.668 0.022 . 307 . 30 ARG CG C 27.857 0.007 . 308 . 30 ARG CD C 43.300 0.000 . 309 . 30 ARG N N 117.650 0.020 . 310 . 30 ARG NE N 84.017 0.011 . 311 . 31 LEU H H 8.050 0.002 . 312 . 31 LEU HA H 4.055 0.003 . 313 . 31 LEU HB2 H 1.715 0.008 . 314 . 31 LEU HB3 H 1.254 0.004 . 315 . 31 LEU HG H 0.713 0.004 . 316 . 31 LEU HD1 H 0.855 0.006 . 317 . 31 LEU HD2 H 0.855 0.006 . 318 . 31 LEU CA C 58.545 0.000 . 319 . 31 LEU CB C 42.738 0.062 . 320 . 31 LEU CG C 26.452 0.016 . 321 . 31 LEU CD1 C 22.990 0.010 . 322 . 31 LEU N N 120.344 0.027 . 323 . 32 TYR H H 9.213 0.006 . 324 . 32 TYR HA H 4.113 0.012 . 325 . 32 TYR HB2 H 2.975 0.002 . 326 . 32 TYR HB3 H 2.975 0.002 . 327 . 32 TYR HD1 H 6.754 0.010 . 328 . 32 TYR HD2 H 6.754 0.010 . 329 . 32 TYR HE1 H 6.682 0.001 . 330 . 32 TYR HE2 H 6.682 0.001 . 331 . 32 TYR CA C 62.576 0.072 . 332 . 32 TYR CB C 38.950 0.000 . 333 . 32 TYR CD1 C 132.443 0.029 . 334 . 32 TYR CE1 C 117.658 0.022 . 335 . 32 TYR N N 119.658 0.007 . 336 . 33 GLN H H 8.213 0.007 . 337 . 33 GLN HA H 3.889 0.006 . 338 . 33 GLN HB2 H 2.311 0.007 . 339 . 33 GLN HB3 H 1.986 0.004 . 340 . 33 GLN HG2 H 2.721 0.004 . 341 . 33 GLN HG3 H 2.218 0.003 . 342 . 33 GLN HE21 H 7.353 0.003 . 343 . 33 GLN HE22 H 6.817 0.004 . 344 . 33 GLN CA C 59.919 0.020 . 345 . 33 GLN CB C 28.336 0.060 . 346 . 33 GLN CG C 34.845 0.050 . 347 . 33 GLN N N 115.302 0.033 . 348 . 33 GLN NE2 N 110.316 0.016 . 349 . 34 HIS H H 8.335 0.009 . 350 . 34 HIS HA H 4.570 0.003 . 351 . 34 HIS HB2 H 3.251 0.004 . 352 . 34 HIS HB3 H 3.154 0.006 . 353 . 34 HIS HD2 H 7.050 0.006 . 354 . 34 HIS HE1 H 8.336 0.002 . 355 . 34 HIS CA C 57.609 0.023 . 356 . 34 HIS CB C 29.527 0.034 . 357 . 34 HIS CD2 C 120.077 0.082 . 358 . 34 HIS CE1 C 137.116 0.000 . 359 . 34 HIS N N 118.624 0.079 . 360 . 35 ALA H H 8.878 0.007 . 361 . 35 ALA HA H 3.907 0.005 . 362 . 35 ALA HB H 1.556 0.003 . 363 . 35 ALA CA C 56.266 0.021 . 364 . 35 ALA CB C 18.472 0.035 . 365 . 35 ALA N N 122.147 0.016 . 366 . 36 VAL H H 8.299 0.008 . 367 . 36 VAL HA H 4.096 0.004 . 368 . 36 VAL HB H 2.407 0.008 . 369 . 36 VAL HG1 H 1.123 0.002 . 370 . 36 VAL HG2 H 1.400 0.004 . 371 . 36 VAL CA C 67.919 0.019 . 372 . 36 VAL CB C 31.830 0.030 . 373 . 36 VAL CG1 C 21.291 0.004 . 374 . 36 VAL CG2 C 24.304 0.022 . 375 . 36 VAL N N 116.700 0.020 . 376 . 37 GLU H H 7.634 0.005 . 377 . 37 GLU HA H 4.018 0.004 . 378 . 37 GLU HB2 H 2.022 0.003 . 379 . 37 GLU HB3 H 2.210 0.002 . 380 . 37 GLU HG2 H 2.445 0.012 . 381 . 37 GLU HG3 H 2.194 0.001 . 382 . 37 GLU CA C 60.202 0.000 . 383 . 37 GLU CB C 29.202 0.042 . 384 . 37 GLU CG C 36.270 0.000 . 385 . 37 GLU N N 118.499 0.042 . 386 . 38 TYR H H 7.714 0.003 . 387 . 38 TYR HA H 4.395 0.007 . 388 . 38 TYR HB2 H 2.862 0.009 . 389 . 38 TYR HB3 H 3.053 0.007 . 390 . 38 TYR HD1 H 6.946 0.006 . 391 . 38 TYR HD2 H 6.946 0.006 . 392 . 38 TYR HE1 H 6.592 0.002 . 393 . 38 TYR HE2 H 6.592 0.002 . 394 . 38 TYR CA C 61.312 0.041 . 395 . 38 TYR CB C 38.085 0.042 . 396 . 38 TYR CD1 C 131.948 0.030 . 397 . 38 TYR CE1 C 118.224 0.046 . 398 . 38 TYR N N 118.946 0.014 . 399 . 39 PHE H H 9.121 0.007 . 400 . 39 PHE HA H 4.235 0.008 . 401 . 39 PHE HB2 H 3.400 0.011 . 402 . 39 PHE HB3 H 2.850 0.006 . 403 . 39 PHE HD1 H 7.185 0.005 . 404 . 39 PHE HD2 H 7.185 0.005 . 405 . 39 PHE HE1 H 7.225 0.008 . 406 . 39 PHE HE2 H 7.225 0.008 . 407 . 39 PHE CA C 62.556 0.030 . 408 . 39 PHE CB C 39.671 0.040 . 409 . 39 PHE CD1 C 131.546 0.051 . 410 . 39 PHE CE1 C 129.456 0.049 . 411 . 39 PHE N N 121.686 0.019 . 412 . 40 LEU H H 8.935 0.002 . 413 . 40 LEU HA H 4.110 0.008 . 414 . 40 LEU HB2 H 2.060 0.005 . 415 . 40 LEU HB3 H 1.466 0.007 . 416 . 40 LEU HG H 1.894 0.001 . 417 . 40 LEU HD1 H 0.895 0.003 . 418 . 40 LEU HD2 H 0.890 0.002 . 419 . 40 LEU CA C 58.052 0.052 . 420 . 40 LEU CB C 41.276 0.087 . 421 . 40 LEU CG C 26.953 0.000 . 422 . 40 LEU CD1 C 26.016 0.000 . 423 . 40 LEU CD2 C 22.723 0.043 . 424 . 40 LEU N N 117.718 0.010 . 425 . 41 HIS H H 8.031 0.004 . 426 . 41 HIS HA H 4.336 0.004 . 427 . 41 HIS HB2 H 3.573 0.012 . 428 . 41 HIS HB3 H 3.383 0.004 . 429 . 41 HIS HD2 H 7.079 0.005 . 430 . 41 HIS HE1 H 8.119 0.001 . 431 . 41 HIS CA C 60.245 0.000 . 432 . 41 HIS CB C 30.139 0.037 . 433 . 41 HIS CD2 C 119.484 0.046 . 434 . 41 HIS CE1 C 138.463 0.000 . 435 . 41 HIS N N 120.414 0.009 . 436 . 42 ALA H H 8.559 0.006 . 437 . 42 ALA HA H 4.107 0.007 . 438 . 42 ALA HB H 1.631 0.002 . 439 . 42 ALA CA C 55.559 0.020 . 440 . 42 ALA CB C 18.169 0.002 . 441 . 42 ALA N N 121.890 0.024 . 442 . 43 ILE H H 8.144 0.004 . 443 . 43 ILE HA H 3.651 0.007 . 444 . 43 ILE HB H 1.969 0.003 . 445 . 43 ILE HG12 H 1.116 0.004 . 446 . 43 ILE HG13 H 1.872 0.002 . 447 . 43 ILE HG2 H 0.900 0.006 . 448 . 43 ILE HD1 H 0.858 0.005 . 449 . 43 ILE CA C 65.556 0.000 . 450 . 43 ILE CB C 38.478 0.000 . 451 . 43 ILE CG1 C 29.517 0.013 . 452 . 43 ILE CG2 C 17.828 0.000 . 453 . 43 ILE CD1 C 14.465 0.008 . 454 . 43 ILE N N 115.056 0.013 . 455 . 44 LYS H H 7.473 0.002 . 456 . 44 LYS HA H 3.924 0.004 . 457 . 44 LYS HB2 H 1.477 0.005 . 458 . 44 LYS HB3 H 1.176 0.008 . 459 . 44 LYS HG2 H 1.049 0.004 . 460 . 44 LYS HG3 H 0.497 0.003 . 461 . 44 LYS HD2 H 1.442 0.002 . 462 . 44 LYS HD3 H 1.442 0.002 . 463 . 44 LYS HE2 H 2.783 0.001 . 464 . 44 LYS HE3 H 2.783 0.001 . 465 . 44 LYS CA C 59.004 0.005 . 466 . 44 LYS CB C 33.502 0.017 . 467 . 44 LYS CG C 25.068 0.012 . 468 . 44 LYS CD C 29.460 0.000 . 469 . 44 LYS CE C 42.093 0.005 . 470 . 44 LYS N N 118.102 0.013 . 471 . 45 TYR H H 8.095 0.004 . 472 . 45 TYR HA H 4.699 0.007 . 473 . 45 TYR HB2 H 3.216 0.004 . 474 . 45 TYR HB3 H 2.350 0.008 . 475 . 45 TYR HD1 H 6.815 0.002 . 476 . 45 TYR HD2 H 6.815 0.002 . 477 . 45 TYR HE1 H 6.741 0.004 . 478 . 45 TYR HE2 H 6.741 0.004 . 479 . 45 TYR CA C 59.359 0.011 . 480 . 45 TYR CB C 40.487 0.026 . 481 . 45 TYR CD1 C 133.349 0.030 . 482 . 45 TYR CE1 C 117.900 0.000 . 483 . 45 TYR N N 112.657 0.017 . 484 . 46 GLU H H 8.040 0.003 . 485 . 46 GLU HA H 4.667 0.006 . 486 . 46 GLU HB2 H 2.090 0.005 . 487 . 46 GLU HB3 H 2.090 0.005 . 488 . 46 GLU HG2 H 2.412 0.004 . 489 . 46 GLU HG3 H 2.412 0.004 . 490 . 46 GLU CA C 55.707 0.000 . 491 . 46 GLU CB C 32.070 0.000 . 492 . 46 GLU CG C 36.842 0.000 . 493 . 46 GLU N N 118.151 0.031 . 494 . 47 ALA H H 7.938 0.001 . 495 . 47 ALA HA H 4.436 0.003 . 496 . 47 ALA HB H 1.245 0.001 . 497 . 47 ALA CA C 51.882 0.025 . 498 . 47 ALA CB C 18.624 0.003 . 499 . 47 ALA N N 124.009 0.007 . 500 . 48 HIS HA H 4.739 0.001 . 501 . 48 HIS HB2 H 3.252 0.005 . 502 . 48 HIS HB3 H 2.835 0.003 . 503 . 48 HIS HD2 H 7.098 0.002 . 504 . 48 HIS HE1 H 7.841 0.001 . 505 . 48 HIS CB C 32.282 0.019 . 506 . 48 HIS CD2 C 119.362 0.027 . 507 . 48 HIS CE1 C 137.937 0.000 . 508 . 49 SER H H 8.451 0.002 . 509 . 49 SER HA H 4.577 0.009 . 510 . 49 SER HB2 H 4.334 0.004 . 511 . 49 SER HB3 H 4.079 0.004 . 512 . 49 SER CB C 65.193 0.026 . 513 . 49 SER N N 116.068 0.012 . 514 . 50 ASP H H 9.015 0.004 . 515 . 50 ASP HA H 4.359 0.007 . 516 . 50 ASP HB2 H 2.737 0.003 . 517 . 50 ASP HB3 H 2.650 0.003 . 518 . 50 ASP CA C 58.164 0.037 . 519 . 50 ASP CB C 39.846 0.032 . 520 . 50 ASP N N 122.907 0.015 . 521 . 51 LYS H H 8.463 0.004 . 522 . 51 LYS HA H 4.054 0.007 . 523 . 51 LYS HB2 H 1.840 0.004 . 524 . 51 LYS HB3 H 1.774 0.005 . 525 . 51 LYS HG2 H 1.444 0.005 . 526 . 51 LYS HG3 H 1.444 0.005 . 527 . 51 LYS HD2 H 1.664 0.001 . 528 . 51 LYS HD3 H 1.664 0.001 . 529 . 51 LYS HE2 H 2.973 0.001 . 530 . 51 LYS HE3 H 2.973 0.001 . 531 . 51 LYS CA C 59.191 0.036 . 532 . 51 LYS CB C 32.236 0.008 . 533 . 51 LYS CG C 24.991 0.000 . 534 . 51 LYS CD C 29.100 0.000 . 535 . 51 LYS CE C 42.180 0.000 . 536 . 51 LYS N N 120.133 0.022 . 537 . 52 ALA H H 7.953 0.002 . 538 . 52 ALA HA H 4.178 0.002 . 539 . 52 ALA HB H 1.552 0.002 . 540 . 52 ALA CA C 55.114 0.007 . 541 . 52 ALA CB C 18.613 0.006 . 542 . 52 ALA N N 123.546 0.027 . 543 . 53 LYS H H 8.408 0.002 . 544 . 53 LYS HA H 3.741 0.002 . 545 . 53 LYS HB2 H 2.062 0.005 . 546 . 53 LYS HB3 H 1.804 0.000 . 547 . 53 LYS HG2 H 1.778 0.000 . 548 . 53 LYS HG3 H 1.269 0.004 . 549 . 53 LYS HD2 H 1.764 0.009 . 550 . 53 LYS HD3 H 1.764 0.009 . 551 . 53 LYS HE2 H 3.122 0.002 . 552 . 53 LYS HE3 H 3.071 0.001 . 553 . 53 LYS CA C 61.162 0.009 . 554 . 53 LYS CB C 32.920 0.000 . 555 . 53 LYS CG C 27.499 0.000 . 556 . 53 LYS CD C 30.017 0.000 . 557 . 53 LYS CE C 42.374 0.000 . 558 . 53 LYS N N 117.536 0.014 . 559 . 54 GLU H H 8.175 0.004 . 560 . 54 GLU HA H 4.034 0.004 . 561 . 54 GLU HB2 H 2.096 0.008 . 562 . 54 GLU HB3 H 2.096 0.008 . 563 . 54 GLU HG2 H 2.325 0.011 . 564 . 54 GLU HG3 H 2.325 0.011 . 565 . 54 GLU CA C 59.259 0.027 . 566 . 54 GLU CB C 29.355 0.055 . 567 . 54 GLU CG C 35.954 0.055 . 568 . 54 GLU N N 118.821 0.015 . 569 . 55 SER H H 7.852 0.004 . 570 . 55 SER HA H 4.249 0.005 . 571 . 55 SER HB2 H 4.001 0.005 . 572 . 55 SER HB3 H 3.982 0.009 . 573 . 55 SER CA C 61.448 0.000 . 574 . 55 SER CB C 62.879 0.000 . 575 . 55 SER N N 115.530 0.010 . 576 . 56 ILE H H 8.031 0.003 . 577 . 56 ILE HA H 3.397 0.007 . 578 . 56 ILE HB H 1.751 0.003 . 579 . 56 ILE HG12 H 1.896 0.006 . 580 . 56 ILE HG13 H 0.887 0.000 . 581 . 56 ILE HG2 H 0.890 0.002 . 582 . 56 ILE HD1 H 0.674 0.003 . 583 . 56 ILE CA C 65.524 0.013 . 584 . 56 ILE CB C 38.162 0.014 . 585 . 56 ILE CG1 C 29.020 0.000 . 586 . 56 ILE CG2 C 19.487 0.012 . 587 . 56 ILE CD1 C 13.925 0.004 . 588 . 56 ILE N N 121.704 0.011 . 589 . 57 ARG H H 8.605 0.006 . 590 . 57 ARG HA H 3.710 0.007 . 591 . 57 ARG HB2 H 1.853 0.005 . 592 . 57 ARG HB3 H 1.853 0.005 . 593 . 57 ARG HG2 H 1.526 0.007 . 594 . 57 ARG HG3 H 1.725 0.009 . 595 . 57 ARG HD2 H 3.139 0.006 . 596 . 57 ARG HD3 H 3.139 0.006 . 597 . 57 ARG HE H 7.522 0.001 . 598 . 57 ARG CA C 60.755 0.009 . 599 . 57 ARG CB C 29.900 0.020 . 600 . 57 ARG CG C 28.274 0.000 . 601 . 57 ARG CD C 43.216 0.000 . 602 . 57 ARG N N 121.702 0.020 . 603 . 57 ARG NE N 84.485 0.009 . 604 . 58 ALA H H 7.788 0.002 . 605 . 58 ALA HA H 3.998 0.008 . 606 . 58 ALA HB H 1.427 0.003 . 607 . 58 ALA CA C 55.142 0.000 . 608 . 58 ALA CB C 17.786 0.004 . 609 . 58 ALA N N 119.449 0.010 . 610 . 59 LYS H H 7.391 0.002 . 611 . 59 LYS HA H 3.746 0.010 . 612 . 59 LYS HB2 H 1.583 0.001 . 613 . 59 LYS HB3 H 1.389 0.001 . 614 . 59 LYS HG2 H 1.376 0.000 . 615 . 59 LYS HG3 H 1.376 0.000 . 616 . 59 LYS HD2 H 1.413 0.002 . 617 . 59 LYS HD3 H 1.454 0.000 . 618 . 59 LYS HE2 H 2.941 0.006 . 619 . 59 LYS HE3 H 2.941 0.006 . 620 . 59 LYS CA C 58.664 0.000 . 621 . 59 LYS CB C 31.462 0.048 . 622 . 59 LYS CG C 25.440 0.000 . 623 . 59 LYS CD C 29.392 0.000 . 624 . 59 LYS CE C 42.180 0.000 . 625 . 59 LYS N N 118.550 0.018 . 626 . 60 CYS H H 7.999 0.007 . 627 . 60 CYS HA H 3.945 0.004 . 628 . 60 CYS HB2 H 3.146 0.006 . 629 . 60 CYS HB3 H 2.722 0.005 . 630 . 60 CYS CA C 64.678 0.040 . 631 . 60 CYS CB C 26.619 0.010 . 632 . 60 CYS N N 116.525 0.034 . 633 . 61 VAL H H 7.743 0.002 . 634 . 61 VAL HA H 3.513 0.005 . 635 . 61 VAL HB H 2.030 0.003 . 636 . 61 VAL HG1 H 0.864 0.002 . 637 . 61 VAL HG2 H 0.999 0.003 . 638 . 61 VAL CA C 66.608 0.047 . 639 . 61 VAL CB C 31.846 0.017 . 640 . 61 VAL CG1 C 21.145 0.083 . 641 . 61 VAL CG2 C 22.422 0.010 . 642 . 61 VAL N N 117.558 0.007 . 643 . 62 GLN H H 7.168 0.003 . 644 . 62 GLN HA H 3.962 0.004 . 645 . 62 GLN HB2 H 1.860 0.003 . 646 . 62 GLN HB3 H 1.696 0.002 . 647 . 62 GLN HG2 H 2.144 0.007 . 648 . 62 GLN HG3 H 1.878 0.004 . 649 . 62 GLN HE21 H 7.183 0.001 . 650 . 62 GLN HE22 H 6.699 0.001 . 651 . 62 GLN CA C 58.700 0.003 . 652 . 62 GLN CB C 27.974 0.046 . 653 . 62 GLN CG C 33.083 0.005 . 654 . 62 GLN N N 118.705 0.014 . 655 . 62 GLN NE2 N 110.626 0.021 . 656 . 63 TYR H H 8.063 0.006 . 657 . 63 TYR HA H 4.256 0.004 . 658 . 63 TYR HB2 H 3.111 0.004 . 659 . 63 TYR HB3 H 2.798 0.001 . 660 . 63 TYR HD1 H 6.968 0.005 . 661 . 63 TYR HD2 H 6.968 0.005 . 662 . 63 TYR HE1 H 6.752 0.005 . 663 . 63 TYR HE2 H 6.752 0.005 . 664 . 63 TYR CA C 60.165 0.000 . 665 . 63 TYR CB C 37.017 0.029 . 666 . 63 TYR CD1 C 132.440 0.070 . 667 . 63 TYR CE1 C 118.575 0.043 . 668 . 63 TYR N N 120.055 0.017 . 669 . 64 LEU H H 8.601 0.006 . 670 . 64 LEU HA H 4.137 0.006 . 671 . 64 LEU HB2 H 1.925 0.006 . 672 . 64 LEU HB3 H 1.552 0.008 . 673 . 64 LEU HG H 0.898 0.005 . 674 . 64 LEU HD1 H 0.931 0.001 . 675 . 64 LEU HD2 H 0.931 0.001 . 676 . 64 LEU CA C 57.988 0.028 . 677 . 64 LEU CB C 41.364 0.067 . 678 . 64 LEU CG C 25.002 0.038 . 679 . 64 LEU CD1 C 22.843 0.009 . 680 . 64 LEU N N 120.776 0.015 . 681 . 65 ASP H H 8.008 0.004 . 682 . 65 ASP HA H 4.351 0.005 . 683 . 65 ASP HB2 H 2.707 0.004 . 684 . 65 ASP HB3 H 2.593 0.003 . 685 . 65 ASP CA C 57.613 0.000 . 686 . 65 ASP CB C 41.066 0.034 . 687 . 65 ASP N N 120.418 0.014 . 688 . 66 ARG H H 7.610 0.006 . 689 . 66 ARG HA H 3.988 0.008 . 690 . 66 ARG HB2 H 1.587 0.001 . 691 . 66 ARG HB3 H 1.425 0.001 . 692 . 66 ARG HG2 H 1.675 0.002 . 693 . 66 ARG HG3 H 1.675 0.002 . 694 . 66 ARG HD2 H 2.992 0.003 . 695 . 66 ARG HD3 H 2.992 0.003 . 696 . 66 ARG HE H 9.091 0.007 . 697 . 66 ARG CA C 57.420 0.000 . 698 . 66 ARG CB C 29.047 0.000 . 699 . 66 ARG CG C 25.645 0.000 . 700 . 66 ARG CD C 43.300 0.000 . 701 . 66 ARG N N 119.423 0.007 . 702 . 66 ARG NE N 85.848 0.016 . 703 . 67 ALA H H 8.226 0.006 . 704 . 67 ALA HA H 3.899 0.003 . 705 . 67 ALA HB H 1.521 0.003 . 706 . 67 ALA CA C 55.568 0.014 . 707 . 67 ALA CB C 17.596 0.004 . 708 . 67 ALA N N 120.571 0.024 . 709 . 68 GLU H H 8.004 0.001 . 710 . 68 GLU HA H 3.888 0.002 . 711 . 68 GLU HB2 H 2.145 0.008 . 712 . 68 GLU HB3 H 2.145 0.008 . 713 . 68 GLU HG2 H 2.373 0.007 . 714 . 68 GLU HG3 H 2.373 0.007 . 715 . 68 GLU CA C 59.405 0.000 . 716 . 68 GLU CB C 29.160 0.000 . 717 . 68 GLU CG C 35.961 0.000 . 718 . 68 GLU N N 117.197 0.050 . 719 . 69 LYS H H 7.778 0.004 . 720 . 69 LYS HA H 4.023 0.003 . 721 . 69 LYS HB2 H 1.939 0.003 . 722 . 69 LYS HB3 H 1.734 0.002 . 723 . 69 LYS HG2 H 1.448 0.008 . 724 . 69 LYS HG3 H 1.448 0.008 . 725 . 69 LYS HD2 H 1.603 0.002 . 726 . 69 LYS HD3 H 1.603 0.002 . 727 . 69 LYS HE2 H 2.912 0.003 . 728 . 69 LYS HE3 H 2.912 0.003 . 729 . 69 LYS CA C 58.700 0.060 . 730 . 69 LYS CB C 31.670 0.037 . 731 . 69 LYS CG C 25.425 0.000 . 732 . 69 LYS CD C 28.292 0.000 . 733 . 69 LYS CE C 42.203 0.017 . 734 . 69 LYS N N 120.185 0.009 . 735 . 70 LEU H H 8.272 0.006 . 736 . 70 LEU HA H 3.834 0.009 . 737 . 70 LEU HB2 H 2.117 0.004 . 738 . 70 LEU HB3 H 1.286 0.005 . 739 . 70 LEU HG H 1.786 0.004 . 740 . 70 LEU HD1 H 1.052 0.005 . 741 . 70 LEU HD2 H 0.686 0.002 . 742 . 70 LEU CA C 58.060 0.022 . 743 . 70 LEU CB C 41.904 0.024 . 744 . 70 LEU CG C 26.953 0.000 . 745 . 70 LEU CD1 C 25.768 0.019 . 746 . 70 LEU CD2 C 23.405 0.005 . 747 . 70 LEU N N 120.246 0.014 . 748 . 71 LYS H H 8.368 0.002 . 749 . 71 LYS HA H 3.832 0.002 . 750 . 71 LYS HB2 H 1.951 0.000 . 751 . 71 LYS HB3 H 1.951 0.000 . 752 . 71 LYS HG2 H 1.679 0.003 . 753 . 71 LYS HG3 H 1.390 0.003 . 754 . 71 LYS HD2 H 1.662 0.003 . 755 . 71 LYS HD3 H 1.662 0.003 . 756 . 71 LYS HE2 H 2.788 0.006 . 757 . 71 LYS HE3 H 2.788 0.006 . 758 . 71 LYS CA C 60.448 0.019 . 759 . 71 LYS CB C 32.380 0.000 . 760 . 71 LYS CG C 26.047 0.042 . 761 . 71 LYS CD C 29.931 0.006 . 762 . 71 LYS CE C 42.006 0.014 . 763 . 71 LYS N N 119.567 0.006 . 764 . 72 ASP H H 7.801 0.004 . 765 . 72 ASP HA H 4.382 0.004 . 766 . 72 ASP HB2 H 2.763 0.004 . 767 . 72 ASP HB3 H 2.683 0.006 . 768 . 72 ASP CA C 57.460 0.000 . 769 . 72 ASP CB C 40.723 0.078 . 770 . 72 ASP N N 119.345 0.013 . 771 . 73 TYR H H 8.047 0.007 . 772 . 73 TYR HA H 4.285 0.003 . 773 . 73 TYR HB2 H 3.033 0.005 . 774 . 73 TYR HB3 H 3.033 0.005 . 775 . 73 TYR HD1 H 6.735 0.003 . 776 . 73 TYR HD2 H 6.735 0.003 . 777 . 73 TYR HE1 H 6.742 0.005 . 778 . 73 TYR HE2 H 6.742 0.005 . 779 . 73 TYR CA C 60.181 0.016 . 780 . 73 TYR CB C 37.657 0.042 . 781 . 73 TYR CD1 C 132.383 0.042 . 782 . 73 TYR CE1 C 118.211 0.063 . 783 . 73 TYR N N 121.342 0.015 . 784 . 74 LEU H H 8.423 0.004 . 785 . 74 LEU HA H 3.977 0.008 . 786 . 74 LEU HB2 H 1.902 0.004 . 787 . 74 LEU HB3 H 1.567 0.007 . 788 . 74 LEU HG H 1.924 0.008 . 789 . 74 LEU HD1 H 0.871 0.003 . 790 . 74 LEU HD2 H 1.054 0.003 . 791 . 74 LEU CA C 57.447 0.018 . 792 . 74 LEU CB C 41.649 0.051 . 793 . 74 LEU CG C 27.250 0.000 . 794 . 74 LEU CD1 C 26.046 0.004 . 795 . 74 LEU CD2 C 23.116 0.007 . 796 . 74 LEU N N 119.737 0.010 . 797 . 75 ARG H H 8.039 0.003 . 798 . 75 ARG HA H 4.173 0.002 . 799 . 75 ARG HB2 H 1.941 0.004 . 800 . 75 ARG HB3 H 1.941 0.004 . 801 . 75 ARG HG2 H 1.779 0.008 . 802 . 75 ARG HG3 H 1.699 0.004 . 803 . 75 ARG HD2 H 3.215 0.002 . 804 . 75 ARG HD3 H 3.215 0.002 . 805 . 75 ARG HE H 7.252 0.003 . 806 . 75 ARG CA C 58.462 0.011 . 807 . 75 ARG CB C 30.328 0.000 . 808 . 75 ARG CG C 27.689 0.084 . 809 . 75 ARG CD C 43.507 0.016 . 810 . 75 ARG N N 119.730 0.017 . 811 . 75 ARG NE N 84.582 0.004 . 812 . 76 SER H H 7.856 0.006 . 813 . 76 SER HA H 4.307 0.001 . 814 . 76 SER HB2 H 3.953 0.003 . 815 . 76 SER HB3 H 3.953 0.003 . 816 . 76 SER CA C 60.133 0.015 . 817 . 76 SER CB C 63.392 0.003 . 818 . 76 SER N N 114.793 0.006 . 819 . 77 LYS H H 7.735 0.004 . 820 . 77 LYS HA H 4.171 0.001 . 821 . 77 LYS HB2 H 1.860 0.005 . 822 . 77 LYS HB3 H 1.753 0.004 . 823 . 77 LYS HG2 H 1.393 0.007 . 824 . 77 LYS HG3 H 1.393 0.007 . 825 . 77 LYS HD2 H 1.655 0.004 . 826 . 77 LYS HD3 H 1.655 0.004 . 827 . 77 LYS HE2 H 2.960 0.005 . 828 . 77 LYS HE3 H 2.960 0.005 . 829 . 77 LYS CA C 57.261 0.000 . 830 . 77 LYS CB C 32.770 0.000 . 831 . 77 LYS CG C 24.400 0.000 . 832 . 77 LYS CD C 29.112 0.013 . 833 . 77 LYS CE C 42.224 0.000 . 834 . 77 LYS N N 121.758 0.008 . 835 . 78 GLU H H 7.911 0.006 . 836 . 78 GLU HA H 4.176 0.004 . 837 . 78 GLU HB2 H 2.001 0.003 . 838 . 78 GLU HB3 H 2.001 0.003 . 839 . 78 GLU HG2 H 2.285 0.002 . 840 . 78 GLU HG3 H 2.232 0.004 . 841 . 78 GLU CA C 57.261 0.000 . 842 . 78 GLU CB C 29.976 0.000 . 843 . 78 GLU CG C 36.270 0.000 . 844 . 78 GLU N N 120.198 0.009 . 845 . 79 LYS H H 8.095 0.001 . 846 . 79 LYS HA H 4.209 0.004 . 847 . 79 LYS HB2 H 1.808 0.007 . 848 . 79 LYS HB3 H 1.716 0.006 . 849 . 79 LYS HG2 H 1.368 0.004 . 850 . 79 LYS HG3 H 1.368 0.004 . 851 . 79 LYS HD2 H 1.625 0.002 . 852 . 79 LYS HD3 H 1.625 0.002 . 853 . 79 LYS HE2 H 2.945 0.002 . 854 . 79 LYS HE3 H 2.945 0.002 . 855 . 79 LYS CA C 56.645 0.000 . 856 . 79 LYS CB C 32.800 0.000 . 857 . 79 LYS CG C 24.899 0.000 . 858 . 79 LYS CD C 29.144 0.000 . 859 . 79 LYS CE C 42.200 0.000 . 860 . 79 LYS N N 121.054 0.010 . 861 . 80 HIS H H 8.343 0.006 . 862 . 80 HIS HA H 4.694 0.002 . 863 . 80 HIS HB2 H 3.281 0.008 . 864 . 80 HIS HB3 H 3.143 0.005 . 865 . 80 HIS HD2 H 7.216 0.001 . 866 . 80 HIS HE1 H 8.308 0.001 . 867 . 80 HIS CB C 29.592 0.056 . 868 . 80 HIS CD2 C 120.163 0.016 . 869 . 80 HIS CE1 C 137.200 0.000 . 870 . 80 HIS N N 118.888 0.010 . 871 . 81 GLY H H 8.347 0.003 . 872 . 81 GLY HA2 H 3.924 0.008 . 873 . 81 GLY HA3 H 3.924 0.008 . 874 . 81 GLY CA C 45.340 0.000 . 875 . 81 GLY N N 109.734 0.007 . 876 . 82 LYS H H 8.193 0.002 . 877 . 82 LYS HA H 4.315 0.010 . 878 . 82 LYS HB2 H 1.790 0.003 . 879 . 82 LYS HB3 H 1.726 0.004 . 880 . 82 LYS HG2 H 1.408 0.000 . 881 . 82 LYS HG3 H 1.408 0.000 . 882 . 82 LYS HD2 H 1.663 0.000 . 883 . 82 LYS HD3 H 1.663 0.000 . 884 . 82 LYS HE2 H 2.974 0.001 . 885 . 82 LYS HE3 H 2.974 0.001 . 886 . 82 LYS CA C 56.117 0.001 . 887 . 82 LYS CB C 33.090 0.049 . 888 . 82 LYS CG C 24.764 0.000 . 889 . 82 LYS CD C 29.102 0.000 . 890 . 82 LYS CE C 42.180 0.000 . 891 . 82 LYS N N 121.117 0.016 . 892 . 83 LYS H H 8.368 0.010 . 893 . 83 LYS HA H 4.565 0.004 . 894 . 83 LYS HB2 H 1.454 0.000 . 895 . 83 LYS HB3 H 1.454 0.000 . 896 . 83 LYS CA C 54.324 0.029 . 897 . 83 LYS CB C 32.600 0.000 . 898 . 83 LYS N N 124.586 0.003 . 899 . 84 PRO HA H 4.438 0.001 . 900 . 84 PRO HB2 H 2.253 0.003 . 901 . 84 PRO HB3 H 1.854 0.002 . 902 . 84 PRO HG2 H 1.990 0.004 . 903 . 84 PRO HG3 H 1.990 0.004 . 904 . 84 PRO HD2 H 3.813 0.003 . 905 . 84 PRO HD3 H 3.617 0.003 . 906 . 84 PRO CA C 63.050 0.007 . 907 . 84 PRO CB C 32.096 0.020 . 908 . 84 PRO CG C 27.452 0.044 . 909 . 84 PRO CD C 50.744 0.035 . 910 . 85 VAL H H 8.212 0.006 . 911 . 85 VAL HA H 4.060 0.004 . 912 . 85 VAL HB H 2.021 0.004 . 913 . 85 VAL HG1 H 0.910 0.004 . 914 . 85 VAL HG2 H 0.910 0.004 . 915 . 85 VAL CA C 62.338 0.006 . 916 . 85 VAL CB C 32.905 0.045 . 917 . 85 VAL CG1 C 20.726 0.055 . 918 . 85 VAL N N 120.772 0.008 . 919 . 86 LYS H H 8.325 0.001 . 920 . 86 LYS HA H 4.292 0.004 . 921 . 86 LYS HB2 H 1.775 0.006 . 922 . 86 LYS HB3 H 1.726 0.002 . 923 . 86 LYS HG2 H 1.393 0.008 . 924 . 86 LYS HG3 H 1.393 0.008 . 925 . 86 LYS HD2 H 1.699 0.003 . 926 . 86 LYS HD3 H 1.699 0.003 . 927 . 86 LYS HE2 H 2.968 0.008 . 928 . 86 LYS HE3 H 2.968 0.008 . 929 . 86 LYS CA C 56.226 0.042 . 930 . 86 LYS CB C 33.034 0.000 . 931 . 86 LYS CG C 24.699 0.000 . 932 . 86 LYS CD C 29.150 0.000 . 933 . 86 LYS CE C 42.150 0.000 . 934 . 86 LYS N N 124.883 0.003 . 935 . 87 GLU H H 8.508 0.004 . 936 . 87 GLU HA H 4.234 0.007 . 937 . 87 GLU HB2 H 1.903 0.006 . 938 . 87 GLU HB3 H 2.009 0.005 . 939 . 87 GLU HG2 H 2.236 0.006 . 940 . 87 GLU HG3 H 2.236 0.006 . 941 . 87 GLU CA C 56.858 0.081 . 942 . 87 GLU CB C 30.304 0.047 . 943 . 87 GLU CG C 36.314 0.000 . 944 . 87 GLU N N 122.624 0.065 . 945 . 88 ASN H H 8.500 0.005 . 946 . 88 ASN HA H 4.647 0.003 . 947 . 88 ASN HB2 H 2.768 0.008 . 948 . 88 ASN HB3 H 2.821 0.003 . 949 . 88 ASN HD21 H 7.602 0.002 . 950 . 88 ASN HD22 H 6.908 0.003 . 951 . 88 ASN CA C 53.394 0.001 . 952 . 88 ASN CB C 38.820 0.034 . 953 . 88 ASN N N 119.497 0.012 . 954 . 88 ASN ND2 N 112.994 0.002 . 955 . 89 GLN H H 8.405 0.003 . 956 . 89 GLN HA H 4.337 0.006 . 957 . 89 GLN HB2 H 2.128 0.003 . 958 . 89 GLN HB3 H 1.977 0.004 . 959 . 89 GLN HG2 H 2.339 0.008 . 960 . 89 GLN HG3 H 2.339 0.008 . 961 . 89 GLN HE21 H 7.518 0.003 . 962 . 89 GLN HE22 H 6.838 0.001 . 963 . 89 GLN CA C 56.201 0.000 . 964 . 89 GLN CB C 29.417 0.018 . 965 . 89 GLN CG C 33.900 0.000 . 966 . 89 GLN N N 120.919 0.012 . 967 . 89 GLN NE2 N 112.527 0.002 . 968 . 90 SER H H 8.356 0.001 . 969 . 90 SER HA H 4.409 0.006 . 970 . 90 SER HB2 H 3.864 0.006 . 971 . 90 SER HB3 H 3.838 0.003 . 972 . 90 SER CA C 58.859 0.000 . 973 . 90 SER CB C 63.822 0.023 . 974 . 90 SER N N 116.842 0.009 . 975 . 91 GLU H H 8.400 0.004 . 976 . 91 GLU HA H 4.285 0.004 . 977 . 91 GLU HB2 H 1.946 0.003 . 978 . 91 GLU HB3 H 2.067 0.003 . 979 . 91 GLU HG2 H 2.249 0.004 . 980 . 91 GLU HG3 H 2.249 0.004 . 981 . 91 GLU CA C 56.875 0.001 . 982 . 91 GLU CB C 30.191 0.032 . 983 . 91 GLU CG C 36.237 0.000 . 984 . 91 GLU N N 122.625 0.017 . 985 . 92 GLY H H 8.412 0.002 . 986 . 92 GLY HA2 H 3.936 0.006 . 987 . 92 GLY HA3 H 3.936 0.006 . 988 . 92 GLY CA C 45.425 0.011 . 989 . 92 GLY N N 109.956 0.009 . 990 . 93 LYS H H 8.185 0.002 . 991 . 93 LYS HA H 4.341 0.009 . 992 . 93 LYS HB2 H 1.856 0.007 . 993 . 93 LYS HB3 H 1.752 0.000 . 994 . 93 LYS HG2 H 1.415 0.001 . 995 . 93 LYS HG3 H 1.415 0.001 . 996 . 93 LYS HD2 H 1.680 0.000 . 997 . 93 LYS HD3 H 1.680 0.000 . 998 . 93 LYS HE2 H 2.990 0.001 . 999 . 93 LYS HE3 H 2.990 0.001 . 1000 . 93 LYS CA C 56.188 0.019 . 1001 . 93 LYS CB C 33.150 0.000 . 1002 . 93 LYS CG C 24.809 0.000 . 1003 . 93 LYS CD C 29.000 0.000 . 1004 . 93 LYS CE C 42.200 0.000 . 1005 . 93 LYS N N 120.949 0.066 . 1006 . 94 GLY H H 8.511 0.007 . 1007 . 94 GLY HA2 H 3.980 0.002 . 1008 . 94 GLY HA3 H 3.980 0.002 . 1009 . 94 GLY CA C 45.291 0.003 . 1010 . 94 GLY N N 110.407 0.031 . 1011 . 95 SER H H 8.291 0.002 . 1012 . 95 SER HA H 4.325 0.001 . 1013 . 95 SER HB2 H 3.869 0.008 . 1014 . 95 SER HB3 H 3.825 0.003 . 1015 . 95 SER CA C 58.343 0.000 . 1016 . 95 SER CB C 64.150 0.000 . 1017 . 95 SER N N 115.809 0.021 . 1018 . 96 ASP H H 8.479 0.008 . 1019 . 96 ASP HA H 4.635 0.004 . 1020 . 96 ASP HB2 H 2.708 0.004 . 1021 . 96 ASP HB3 H 2.659 0.004 . 1022 . 96 ASP CA C 54.615 0.000 . 1023 . 96 ASP CB C 41.111 0.013 . 1024 . 96 ASP N N 122.423 0.019 . 1025 . 97 SER H H 8.208 0.003 . 1026 . 97 SER HA H 4.408 0.004 . 1027 . 97 SER HB2 H 3.883 0.003 . 1028 . 97 SER HB3 H 3.843 0.012 . 1029 . 97 SER CA C 58.859 0.000 . 1030 . 97 SER CB C 63.959 0.014 . 1031 . 97 SER N N 115.590 0.034 . 1032 . 98 ASP H H 8.330 0.003 . 1033 . 98 ASP HA H 4.635 0.003 . 1034 . 98 ASP HB2 H 2.696 0.007 . 1035 . 98 ASP HB3 H 2.656 0.001 . 1036 . 98 ASP CA C 54.693 0.033 . 1037 . 98 ASP CB C 41.233 0.063 . 1038 . 98 ASP N N 122.449 0.008 . 1039 . 99 SER H H 8.216 0.008 . 1040 . 99 SER HA H 4.419 0.005 . 1041 . 99 SER HB2 H 3.873 0.010 . 1042 . 99 SER HB3 H 3.835 0.005 . 1043 . 99 SER CA C 58.699 0.021 . 1044 . 99 SER CB C 63.910 0.054 . 1045 . 99 SER N N 115.931 0.043 . 1046 . 100 GLU H H 8.384 0.006 . 1047 . 100 GLU HA H 4.280 0.003 . 1048 . 100 GLU HB2 H 1.962 0.007 . 1049 . 100 GLU HB3 H 2.073 0.004 . 1050 . 100 GLU HG2 H 2.264 0.003 . 1051 . 100 GLU HG3 H 2.264 0.003 . 1052 . 100 GLU CA C 57.116 0.000 . 1053 . 100 GLU CB C 30.179 0.047 . 1054 . 100 GLU CG C 36.270 0.000 . 1055 . 100 GLU N N 122.547 0.007 . 1056 . 101 GLY H H 8.271 0.002 . 1057 . 101 GLY HA2 H 3.912 0.003 . 1058 . 101 GLY HA3 H 3.912 0.003 . 1059 . 101 GLY CA C 45.468 0.048 . 1060 . 101 GLY N N 109.091 0.021 . 1061 . 102 ASP H H 8.187 0.006 . 1062 . 102 ASP HA H 4.583 0.005 . 1063 . 102 ASP HB2 H 2.620 0.003 . 1064 . 102 ASP HB3 H 2.576 0.006 . 1065 . 102 ASP CA C 54.208 0.011 . 1066 . 102 ASP CB C 41.290 0.025 . 1067 . 102 ASP N N 120.163 0.037 . 1068 . 103 ASN H H 8.265 0.008 . 1069 . 103 ASN HA H 4.920 0.002 . 1070 . 103 ASN HB2 H 2.780 0.003 . 1071 . 103 ASN HB3 H 2.857 0.006 . 1072 . 103 ASN HD21 H 7.742 0.001 . 1073 . 103 ASN HD22 H 7.028 0.003 . 1074 . 103 ASN CA C 51.657 0.010 . 1075 . 103 ASN CB C 39.010 0.019 . 1076 . 103 ASN N N 119.537 0.017 . 1077 . 103 ASN ND2 N 113.350 0.006 . 1078 . 104 PRO HA H 4.315 0.005 . 1079 . 104 PRO HB2 H 2.304 0.006 . 1080 . 104 PRO HB3 H 1.956 0.004 . 1081 . 104 PRO HG2 H 2.014 0.003 . 1082 . 104 PRO HG3 H 2.014 0.003 . 1083 . 104 PRO HD2 H 3.787 0.003 . 1084 . 104 PRO HD3 H 3.787 0.003 . 1085 . 104 PRO CA C 64.561 0.011 . 1086 . 104 PRO CB C 32.114 0.013 . 1087 . 104 PRO CG C 27.412 0.032 . 1088 . 104 PRO CD C 50.872 0.058 . 1089 . 105 GLU H H 8.339 0.007 . 1090 . 105 GLU HA H 4.140 0.004 . 1091 . 105 GLU HB2 H 2.025 0.002 . 1092 . 105 GLU HB3 H 2.025 0.002 . 1093 . 105 GLU HG2 H 2.265 0.007 . 1094 . 105 GLU HG3 H 2.265 0.007 . 1095 . 105 GLU CA C 57.996 0.000 . 1096 . 105 GLU CB C 29.420 0.000 . 1097 . 105 GLU CG C 36.390 0.000 . 1098 . 105 GLU N N 118.894 0.009 . 1099 . 106 LYS H H 7.892 0.000 . 1100 . 106 LYS HA H 4.119 0.006 . 1101 . 106 LYS HB2 H 1.832 0.009 . 1102 . 106 LYS HB3 H 1.832 0.009 . 1103 . 106 LYS HG2 H 1.415 0.001 . 1104 . 106 LYS HG3 H 1.415 0.001 . 1105 . 106 LYS HD2 H 1.665 0.006 . 1106 . 106 LYS HD3 H 1.665 0.006 . 1107 . 106 LYS HE2 H 2.967 0.002 . 1108 . 106 LYS HE3 H 2.967 0.002 . 1109 . 106 LYS CA C 57.690 0.088 . 1110 . 106 LYS CB C 32.820 0.000 . 1111 . 106 LYS CG C 25.310 0.000 . 1112 . 106 LYS CD C 29.200 0.000 . 1113 . 106 LYS CE C 42.100 0.000 . 1114 . 106 LYS N N 120.859 0.001 . 1115 . 107 LYS H H 7.971 0.001 . 1116 . 107 LYS HA H 4.150 0.012 . 1117 . 107 LYS HB2 H 1.782 0.000 . 1118 . 107 LYS HB3 H 1.782 0.000 . 1119 . 107 LYS HG2 H 1.411 0.000 . 1120 . 107 LYS HG3 H 1.411 0.000 . 1121 . 107 LYS HD2 H 1.654 0.002 . 1122 . 107 LYS HD3 H 1.654 0.002 . 1123 . 107 LYS HE2 H 2.958 0.006 . 1124 . 107 LYS HE3 H 2.958 0.006 . 1125 . 107 LYS CA C 57.602 0.000 . 1126 . 107 LYS CB C 32.820 0.000 . 1127 . 107 LYS CG C 24.958 0.000 . 1128 . 107 LYS CD C 29.200 0.000 . 1129 . 107 LYS CE C 42.100 0.000 . 1130 . 107 LYS N N 120.714 0.052 . 1131 . 108 LYS H H 7.982 0.004 . 1132 . 108 LYS HA H 4.177 0.013 . 1133 . 108 LYS HB2 H 1.794 0.007 . 1134 . 108 LYS HB3 H 1.794 0.007 . 1135 . 108 LYS HG2 H 1.446 0.003 . 1136 . 108 LYS HG3 H 1.432 0.010 . 1137 . 108 LYS HD2 H 1.672 0.004 . 1138 . 108 LYS HD3 H 1.672 0.004 . 1139 . 108 LYS HE2 H 2.943 0.002 . 1140 . 108 LYS HE3 H 2.943 0.002 . 1141 . 108 LYS CA C 57.426 0.000 . 1142 . 108 LYS CB C 32.650 0.000 . 1143 . 108 LYS CG C 24.958 0.000 . 1144 . 108 LYS CD C 29.200 0.000 . 1145 . 108 LYS CE C 42.100 0.000 . 1146 . 108 LYS N N 120.799 0.029 . 1147 . 109 LEU H H 8.001 0.006 . 1148 . 109 LEU HA H 4.215 0.008 . 1149 . 109 LEU HB2 H 1.691 0.003 . 1150 . 109 LEU HB3 H 1.593 0.005 . 1151 . 109 LEU HG H 1.636 0.010 . 1152 . 109 LEU HD1 H 0.895 0.001 . 1153 . 109 LEU HD2 H 0.859 0.009 . 1154 . 109 LEU CA C 56.469 0.079 . 1155 . 109 LEU CB C 42.091 0.032 . 1156 . 109 LEU CG C 27.150 0.000 . 1157 . 109 LEU CD1 C 24.955 0.000 . 1158 . 109 LEU CD2 C 23.783 0.021 . 1159 . 109 LEU N N 121.809 0.064 . 1160 . 110 GLN H H 8.202 0.002 . 1161 . 110 GLN HA H 4.138 0.008 . 1162 . 110 GLN HB2 H 2.082 0.004 . 1163 . 110 GLN HB3 H 2.082 0.004 . 1164 . 110 GLN HG2 H 2.390 0.011 . 1165 . 110 GLN HG3 H 2.390 0.011 . 1166 . 110 GLN HE21 H 7.482 0.001 . 1167 . 110 GLN HE22 H 6.850 0.001 . 1168 . 110 GLN CA C 57.420 0.000 . 1169 . 110 GLN CB C 29.084 0.029 . 1170 . 110 GLN CG C 33.986 0.000 . 1171 . 110 GLN N N 119.604 0.004 . 1172 . 110 GLN NE2 N 111.911 0.009 . 1173 . 111 GLU H H 8.229 0.007 . 1174 . 111 GLU HA H 4.125 0.003 . 1175 . 111 GLU HB2 H 2.019 0.003 . 1176 . 111 GLU HB3 H 2.019 0.003 . 1177 . 111 GLU HG2 H 2.224 0.007 . 1178 . 111 GLU HG3 H 2.316 0.003 . 1179 . 111 GLU CA C 57.793 0.005 . 1180 . 111 GLU CB C 30.091 0.013 . 1181 . 111 GLU CG C 36.424 0.055 . 1182 . 111 GLU N N 120.575 0.034 . 1183 . 112 GLN H H 8.176 0.001 . 1184 . 112 GLN HA H 4.222 0.008 . 1185 . 112 GLN HB2 H 2.077 0.007 . 1186 . 112 GLN HB3 H 2.077 0.007 . 1187 . 112 GLN HG2 H 2.360 0.010 . 1188 . 112 GLN HG3 H 2.360 0.010 . 1189 . 112 GLN HE21 H 7.458 0.001 . 1190 . 112 GLN HE22 H 6.815 0.002 . 1191 . 112 GLN CA C 56.891 0.000 . 1192 . 112 GLN CB C 29.191 0.000 . 1193 . 112 GLN CG C 33.986 0.000 . 1194 . 112 GLN N N 119.981 0.012 . 1195 . 112 GLN NE2 N 111.824 0.007 . 1196 . 113 LEU H H 8.112 0.001 . 1197 . 113 LEU HA H 4.262 0.011 . 1198 . 113 LEU HB2 H 1.680 0.005 . 1199 . 113 LEU HB3 H 1.566 0.005 . 1200 . 113 LEU HG H 1.645 0.001 . 1201 . 113 LEU HD1 H 0.872 0.002 . 1202 . 113 LEU HD2 H 0.817 0.002 . 1203 . 113 LEU CA C 55.850 0.027 . 1204 . 113 LEU CB C 42.252 0.067 . 1205 . 113 LEU CG C 26.953 0.000 . 1206 . 113 LEU CD1 C 25.128 0.000 . 1207 . 113 LEU CD2 C 23.403 0.007 . 1208 . 113 LEU N N 121.664 0.004 . 1209 . 114 MET H H 8.145 0.003 . 1210 . 114 MET HA H 4.427 0.004 . 1211 . 114 MET HB2 H 2.099 0.003 . 1212 . 114 MET HB3 H 2.048 0.007 . 1213 . 114 MET HG2 H 2.539 0.007 . 1214 . 114 MET HG3 H 2.614 0.004 . 1215 . 114 MET CA C 55.880 0.007 . 1216 . 114 MET CB C 32.692 0.030 . 1217 . 114 MET CG C 32.166 0.078 . 1218 . 114 MET N N 119.307 0.006 . 1219 . 115 GLY H H 8.171 0.005 . 1220 . 115 GLY HA2 H 3.916 0.006 . 1221 . 115 GLY HA3 H 3.916 0.006 . 1222 . 115 GLY CA C 45.420 0.000 . 1223 . 115 GLY N N 109.190 0.022 . 1224 . 116 ALA H H 7.986 0.002 . 1225 . 116 ALA HA H 4.310 0.002 . 1226 . 116 ALA HB H 1.344 0.001 . 1227 . 116 ALA CA C 52.451 0.000 . 1228 . 116 ALA CB C 19.398 0.011 . 1229 . 116 ALA N N 123.440 0.001 . 1230 . 117 VAL H H 8.022 0.005 . 1231 . 117 VAL HA H 4.056 0.003 . 1232 . 117 VAL HB H 2.002 0.006 . 1233 . 117 VAL HG1 H 0.894 0.004 . 1234 . 117 VAL HG2 H 0.894 0.004 . 1235 . 117 VAL CA C 62.456 0.010 . 1236 . 117 VAL CB C 32.808 0.036 . 1237 . 117 VAL CG1 C 21.217 0.000 . 1238 . 117 VAL N N 119.559 0.003 . 1239 . 118 VAL H H 8.198 0.005 . 1240 . 118 VAL HA H 4.058 0.004 . 1241 . 118 VAL HB H 2.003 0.002 . 1242 . 118 VAL HG1 H 0.885 0.009 . 1243 . 118 VAL HG2 H 0.885 0.009 . 1244 . 118 VAL CA C 62.348 0.013 . 1245 . 118 VAL CB C 32.844 0.000 . 1246 . 118 VAL CG1 C 21.209 0.007 . 1247 . 118 VAL N N 124.747 0.007 . 1248 . 119 MET H H 8.399 0.006 . 1249 . 119 MET HA H 4.468 0.006 . 1250 . 119 MET HB2 H 2.031 0.003 . 1251 . 119 MET HB3 H 1.954 0.004 . 1252 . 119 MET HG2 H 2.498 0.002 . 1253 . 119 MET HG3 H 2.558 0.002 . 1254 . 119 MET CA C 55.179 0.021 . 1255 . 119 MET CB C 33.206 0.000 . 1256 . 119 MET CG C 32.090 0.000 . 1257 . 119 MET N N 124.928 0.006 . 1258 . 120 GLU H H 8.365 0.000 . 1259 . 120 GLU HA H 4.234 0.008 . 1260 . 120 GLU HB2 H 1.896 0.002 . 1261 . 120 GLU HB3 H 1.969 0.005 . 1262 . 120 GLU HG2 H 2.224 0.004 . 1263 . 120 GLU HG3 H 2.224 0.004 . 1264 . 120 GLU CA C 56.621 0.087 . 1265 . 120 GLU CB C 30.455 0.007 . 1266 . 120 GLU CG C 36.138 0.000 . 1267 . 120 GLU N N 122.984 0.013 . 1268 . 121 LYS H H 8.311 0.007 . 1269 . 121 LYS HA H 4.561 0.004 . 1270 . 121 LYS HB2 H 1.819 0.006 . 1271 . 121 LYS HB3 H 1.712 0.001 . 1272 . 121 LYS HG2 H 1.442 0.003 . 1273 . 121 LYS HG3 H 1.442 0.003 . 1274 . 121 LYS HD2 H 1.664 0.000 . 1275 . 121 LYS HD3 H 1.664 0.000 . 1276 . 121 LYS HE2 H 2.989 0.001 . 1277 . 121 LYS HE3 H 2.989 0.001 . 1278 . 121 LYS CA C 54.293 0.000 . 1279 . 121 LYS CB C 32.600 0.000 . 1280 . 121 LYS CG C 24.664 0.000 . 1281 . 121 LYS CD C 29.260 0.000 . 1282 . 121 LYS CE C 42.260 0.000 . 1283 . 121 LYS N N 124.127 0.006 . 1284 . 122 PRO HA H 4.212 0.005 . 1285 . 122 PRO HB2 H 2.177 0.005 . 1286 . 122 PRO HB3 H 1.854 0.003 . 1287 . 122 PRO HG2 H 1.918 0.005 . 1288 . 122 PRO HG3 H 1.918 0.005 . 1289 . 122 PRO HD2 H 3.700 0.003 . 1290 . 122 PRO HD3 H 3.599 0.007 . 1291 . 122 PRO CA C 64.743 0.012 . 1292 . 122 PRO CB C 32.089 0.009 . 1293 . 122 PRO CG C 27.434 0.000 . 1294 . 122 PRO CD C 50.358 0.027 . stop_ save_