data_17476 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the ZnF UBP domain of USP33/VDU1. ; _BMRB_accession_number 17476 _BMRB_flat_file_name bmr17476.str _Entry_type original _Submission_date 2011-02-18 _Accession_date 2011-02-18 _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 Allen Mark D. . 2 Bycroft Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 564 "13C chemical shifts" 313 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-08 original author . stop_ _Original_release_date 2011-03-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of the ZnF UBP domain of USP33/VDU1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17766394 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Allen Mark D. . 2 Bycroft Mark . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2072 _Page_last 2075 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name zinc-finger _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label zinc-finger $zinc_finger stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_zinc_finger _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common zinc_finger _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; RNHCPHLDSVGEITKEDLIQ KSLGTCQDCKVQGPNLWACL ENRCSYVGCGESQVDHSTIH SQETKHYLTVNLTTLRVWCY ACSKEVFLDRKLGTQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 36 ARG 2 37 ASN 3 38 HIS 4 39 CYS 5 40 PRO 6 41 HIS 7 42 LEU 8 43 ASP 9 44 SER 10 45 VAL 11 46 GLY 12 47 GLU 13 48 ILE 14 49 THR 15 50 LYS 16 51 GLU 17 52 ASP 18 53 LEU 19 54 ILE 20 55 GLN 21 56 LYS 22 57 SER 23 58 LEU 24 59 GLY 25 60 THR 26 61 CYS 27 62 GLN 28 63 ASP 29 64 CYS 30 65 LYS 31 66 VAL 32 67 GLN 33 68 GLY 34 69 PRO 35 70 ASN 36 71 LEU 37 72 TRP 38 73 ALA 39 74 CYS 40 75 LEU 41 76 GLU 42 77 ASN 43 78 ARG 44 79 CYS 45 80 SER 46 81 TYR 47 82 VAL 48 83 GLY 49 84 CYS 50 85 GLY 51 86 GLU 52 87 SER 53 88 GLN 54 89 VAL 55 90 ASP 56 91 HIS 57 92 SER 58 93 THR 59 94 ILE 60 95 HIS 61 96 SER 62 97 GLN 63 98 GLU 64 99 THR 65 100 LYS 66 101 HIS 67 102 TYR 68 103 LEU 69 104 THR 70 105 VAL 71 106 ASN 72 107 LEU 73 108 THR 74 109 THR 75 110 LEU 76 111 ARG 77 112 VAL 78 113 TRP 79 114 CYS 80 115 TYR 81 116 ALA 82 117 CYS 83 118 SER 84 119 LYS 85 120 GLU 86 121 VAL 87 122 PHE 88 123 LEU 89 124 ASP 90 125 ARG 91 126 LYS 92 127 LEU 93 128 GLY 94 129 THR 95 130 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2UZG "Zf-Ubp Domain Of Vdu1" 100.00 97 100.00 100.00 5.36e-63 DBJ BAA83049 "KIAA1097 protein [Homo sapiens]" 100.00 980 100.00 100.00 5.81e-59 DBJ BAB14279 "unnamed protein product [Homo sapiens]" 100.00 828 100.00 100.00 2.83e-59 DBJ BAC65724 "mKIAA1097 protein [Mus musculus]" 98.95 837 97.87 98.94 1.40e-57 DBJ BAE25565 "unnamed protein product [Mus musculus]" 98.95 880 97.87 98.94 2.67e-57 DBJ BAG11281 "ubiquitin carboxyl-terminal hydrolase 33 [synthetic construct]" 100.00 911 100.00 100.00 4.89e-59 EMBL CAH89842 "hypothetical protein [Pongo abelii]" 100.00 914 97.89 98.95 1.48e-57 GB AAH05506 "Usp33 protein, partial [Mus musculus]" 98.95 956 97.87 98.94 4.58e-57 GB AAH16663 "Ubiquitin specific peptidase 33 [Homo sapiens]" 100.00 828 100.00 100.00 2.83e-59 GB AAH89315 "Usp33 protein, partial [Mus musculus]" 98.95 954 97.87 98.94 4.65e-57 GB AAI46303 "Ubiquitin specific peptidase 33, partial [synthetic construct]" 98.95 909 97.87 98.94 2.72e-57 GB AAI48746 "Ubiquitin specific peptidase 33 [synthetic construct]" 98.95 909 97.87 98.94 2.72e-57 REF NP_001070144 "ubiquitin carboxyl-terminal hydrolase 33 isoform 2 [Mus musculus]" 98.95 897 97.87 98.94 2.39e-57 REF NP_001239415 "ubiquitin carboxyl-terminal hydrolase 33 isoform 3 [Mus musculus]" 98.95 901 97.87 98.94 2.53e-57 REF NP_055832 "ubiquitin carboxyl-terminal hydrolase 33 isoform 1 [Homo sapiens]" 100.00 942 100.00 100.00 5.30e-59 REF NP_573510 "ubiquitin carboxyl-terminal hydrolase 33 isoform 1 [Mus musculus]" 98.95 909 97.87 98.94 2.72e-57 REF NP_963918 "ubiquitin carboxyl-terminal hydrolase 33 isoform 2 [Homo sapiens]" 100.00 911 100.00 100.00 5.14e-59 SP Q5REG5 "RecName: Full=Ubiquitin carboxyl-terminal hydrolase 33; AltName: Full=Deubiquitinating enzyme 33; AltName: Full=Ubiquitin thioe" 100.00 914 97.89 98.95 1.48e-57 SP Q8R5K2 "RecName: Full=Ubiquitin carboxyl-terminal hydrolase 33; AltName: Full=Deubiquitinating enzyme 33; AltName: Full=Ubiquitin thioe" 98.95 909 97.87 98.94 2.72e-57 SP Q8TEY7 "RecName: Full=Ubiquitin carboxyl-terminal hydrolase 33; AltName: Full=Deubiquitinating enzyme 33; AltName: Full=Ubiquitin thioe" 100.00 942 100.00 100.00 5.30e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $zinc_finger 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 $zinc_finger 'recombinant technology' . Escherichia coli . 'pRSETa (modified)' 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 $zinc_finger 1.0 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 20mM Mes, pH 6.5, 50mM NaCl ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl carbon' ppm 0.0 external direct . . . 1.0 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 $entry_citation $entry_citation 'liquid anhydrous ammonia' N 15 nitrogen ppm 100 external direct . . . 1.0 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name zinc-finger _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 36 1 ARG HA H 4.241 0.001 1 2 36 1 ARG HB2 H 1.773 0.001 2 3 36 1 ARG HB3 H 1.704 0.001 2 4 36 1 ARG HG2 H 1.563 0.001 2 5 36 1 ARG HG3 H 1.616 0.001 2 6 36 1 ARG HD2 H 3.078 0.001 2 7 36 1 ARG HD3 H 3.078 0.001 2 8 36 1 ARG HE H 7.260 0.001 1 9 36 1 ARG C C 175.940 0.010 1 10 36 1 ARG CA C 56.290 0.010 1 11 36 1 ARG CB C 30.670 0.010 1 12 37 2 ASN H H 8.248 0.001 1 13 37 2 ASN HA H 4.648 0.001 1 14 37 2 ASN HB2 H 2.701 0.001 2 15 37 2 ASN HB3 H 2.780 0.001 2 16 37 2 ASN HD21 H 7.051 0.001 1 17 37 2 ASN HD22 H 7.652 0.001 1 18 37 2 ASN C C 174.430 0.010 1 19 37 2 ASN CA C 53.550 0.010 1 20 37 2 ASN CB C 39.460 0.010 1 21 37 2 ASN N N 118.220 0.010 1 22 38 3 HIS H H 8.200 0.001 1 23 38 3 HIS HA H 4.586 0.001 1 24 38 3 HIS HB2 H 3.024 0.001 2 25 38 3 HIS HB3 H 3.067 0.001 2 26 38 3 HIS HD2 H 7.024 0.001 1 27 38 3 HIS HE1 H 8.003 0.001 1 28 38 3 HIS C C 175.110 0.010 1 29 38 3 HIS N N 119.040 0.010 1 30 39 4 CYS H H 8.051 0.001 1 31 39 4 CYS HA H 4.690 0.001 1 32 39 4 CYS HB2 H 2.651 0.001 1 33 39 4 CYS HB3 H 2.922 0.001 1 34 40 5 PRO HA H 4.484 0.001 1 35 40 5 PRO HB2 H 1.670 0.001 2 36 40 5 PRO HB3 H 1.949 0.001 2 37 40 5 PRO HG2 H 0.469 0.001 2 38 40 5 PRO HG3 H 1.709 0.001 2 39 40 5 PRO HD2 H 3.560 0.001 2 40 40 5 PRO HD3 H 3.306 0.001 2 41 40 5 PRO C C 176.800 0.010 1 42 40 5 PRO CA C 63.130 0.010 1 43 40 5 PRO CB C 31.710 0.010 1 44 41 6 HIS H H 9.560 0.001 1 45 41 6 HIS HA H 4.519 0.001 1 46 41 6 HIS HB2 H 3.663 0.001 1 47 41 6 HIS HB3 H 2.973 0.001 1 48 41 6 HIS HD2 H 7.310 0.001 1 49 41 6 HIS HE1 H 7.752 0.001 1 50 41 6 HIS C C 176.770 0.010 1 51 41 6 HIS CA C 59.050 0.010 1 52 41 6 HIS CB C 30.280 0.010 1 53 41 6 HIS N N 124.360 0.010 1 54 42 7 LEU H H 7.412 0.001 1 55 42 7 LEU HA H 4.004 0.001 1 56 42 7 LEU HB2 H 1.820 0.001 1 57 42 7 LEU HB3 H 1.607 0.001 1 58 42 7 LEU HG H 2.013 0.001 1 59 42 7 LEU HD1 H 0.985 0.001 2 60 42 7 LEU HD2 H 0.847 0.001 2 61 42 7 LEU C C 177.890 0.010 1 62 42 7 LEU CA C 57.180 0.010 1 63 42 7 LEU CB C 42.150 0.010 1 64 42 7 LEU CD1 C 24.890 0.010 1 65 42 7 LEU CD2 C 23.410 0.010 1 66 42 7 LEU N N 120.140 0.010 1 67 43 8 ASP H H 8.006 0.001 1 68 43 8 ASP HA H 4.476 0.001 1 69 43 8 ASP HB2 H 2.672 0.001 2 70 43 8 ASP HB3 H 2.721 0.001 2 71 43 8 ASP C C 176.930 0.010 1 72 43 8 ASP CA C 56.510 0.010 1 73 43 8 ASP CB C 40.110 0.010 1 74 43 8 ASP N N 117.980 0.010 1 75 44 9 SER H H 7.832 0.001 1 76 44 9 SER HA H 4.406 0.001 1 77 44 9 SER HB2 H 4.063 0.001 2 78 44 9 SER HB3 H 4.063 0.001 2 79 44 9 SER C C 174.080 0.010 1 80 44 9 SER CA C 59.550 0.010 1 81 44 9 SER CB C 63.890 0.010 1 82 44 9 SER N N 113.590 0.010 1 83 45 10 VAL H H 7.225 0.001 1 84 45 10 VAL HA H 4.267 0.001 1 85 45 10 VAL HB H 2.214 0.001 1 86 45 10 VAL HG1 H 1.081 0.001 2 87 45 10 VAL HG2 H 1.040 0.001 2 88 45 10 VAL C C 176.800 0.010 1 89 45 10 VAL CA C 62.350 0.010 1 90 45 10 VAL CB C 32.650 0.010 1 91 45 10 VAL CG1 C 21.170 0.010 1 92 45 10 VAL CG2 C 21.280 0.010 1 93 45 10 VAL N N 120.140 0.010 1 94 46 11 GLY H H 8.256 0.001 1 95 46 11 GLY HA2 H 4.366 0.001 2 96 46 11 GLY HA3 H 3.713 0.001 2 97 46 11 GLY C C 172.900 0.010 1 98 46 11 GLY CA C 44.380 0.010 1 99 46 11 GLY N N 112.990 0.010 1 100 47 12 GLU H H 8.282 0.001 1 101 47 12 GLU HA H 4.295 0.001 1 102 47 12 GLU HB2 H 1.878 0.001 1 103 47 12 GLU HB3 H 1.937 0.001 1 104 47 12 GLU HG2 H 2.157 0.001 2 105 47 12 GLU HG3 H 2.221 0.001 2 106 47 12 GLU C C 176.200 0.010 1 107 47 12 GLU CA C 56.240 0.010 1 108 47 12 GLU CB C 30.120 0.010 1 109 47 12 GLU N N 120.550 0.010 1 110 48 13 ILE H H 8.221 0.001 1 111 48 13 ILE HA H 4.482 0.001 1 112 48 13 ILE HB H 1.729 0.001 1 113 48 13 ILE HG12 H 1.524 0.001 2 114 48 13 ILE HG13 H 1.147 0.001 2 115 48 13 ILE HG2 H 0.820 0.001 1 116 48 13 ILE HD1 H 0.767 0.001 1 117 48 13 ILE C C 175.340 0.010 1 118 48 13 ILE CA C 60.020 0.010 1 119 48 13 ILE CB C 40.220 0.010 1 120 48 13 ILE CD1 C 13.950 0.010 1 121 48 13 ILE N N 124.480 0.010 1 122 49 14 THR H H 8.553 0.001 1 123 49 14 THR HA H 4.651 0.001 1 124 49 14 THR HB H 4.556 0.001 1 125 49 14 THR HG2 H 1.236 0.001 1 126 49 14 THR C C 175.000 0.010 1 127 49 14 THR CA C 59.970 0.010 1 128 49 14 THR CB C 71.530 0.010 1 129 49 14 THR CG2 C 21.200 0.010 1 130 49 14 THR N N 117.280 0.010 1 131 50 15 LYS H H 8.976 0.001 1 132 50 15 LYS HA H 3.865 0.001 1 133 50 15 LYS HB2 H 1.862 0.001 2 134 50 15 LYS HB3 H 1.778 0.001 2 135 50 15 LYS HG2 H 1.412 0.001 2 136 50 15 LYS HG3 H 1.412 0.001 2 137 50 15 LYS HD2 H 1.677 0.001 2 138 50 15 LYS HD3 H 1.677 0.001 2 139 50 15 LYS HE2 H 2.928 0.001 2 140 50 15 LYS HE3 H 2.928 0.001 2 141 50 15 LYS C C 178.230 0.010 1 142 50 15 LYS CA C 59.820 0.010 1 143 50 15 LYS CB C 32.180 0.010 1 144 50 15 LYS N N 123.060 0.010 1 145 51 16 GLU H H 8.817 0.001 1 146 51 16 GLU HA H 3.912 0.001 1 147 51 16 GLU HB2 H 1.906 0.001 2 148 51 16 GLU HB3 H 2.017 0.001 2 149 51 16 GLU HG2 H 2.225 0.001 2 150 51 16 GLU HG3 H 2.413 0.001 2 151 51 16 GLU C C 178.940 0.010 1 152 51 16 GLU CA C 60.450 0.010 1 153 51 16 GLU CB C 28.610 0.010 1 154 51 16 GLU N N 117.280 0.010 1 155 52 17 ASP H H 7.687 0.001 1 156 52 17 ASP HA H 4.391 0.001 1 157 52 17 ASP HB2 H 2.499 0.001 1 158 52 17 ASP HB3 H 2.874 0.001 1 159 52 17 ASP C C 178.430 0.010 1 160 52 17 ASP CA C 57.240 0.010 1 161 52 17 ASP CB C 41.200 0.010 1 162 52 17 ASP N N 120.330 0.010 1 163 53 18 LEU H H 7.716 0.001 1 164 53 18 LEU HA H 3.815 0.001 1 165 53 18 LEU HB2 H 1.367 0.001 1 166 53 18 LEU HB3 H 1.991 0.001 1 167 53 18 LEU HG H 1.801 0.001 1 168 53 18 LEU HD1 H 0.764 0.001 2 169 53 18 LEU HD2 H 0.648 0.001 2 170 53 18 LEU C C 179.640 0.010 1 171 53 18 LEU CA C 58.000 0.010 1 172 53 18 LEU CB C 40.730 0.010 1 173 53 18 LEU CD1 C 25.020 0.010 1 174 53 18 LEU CD2 C 22.000 0.010 1 175 53 18 LEU N N 119.270 0.010 1 176 54 19 ILE H H 8.198 0.001 1 177 54 19 ILE HA H 3.631 0.001 1 178 54 19 ILE HB H 1.868 0.001 1 179 54 19 ILE HG12 H 1.673 0.001 2 180 54 19 ILE HG13 H 1.147 0.001 2 181 54 19 ILE HG2 H 0.835 0.001 1 182 54 19 ILE HD1 H 0.800 0.001 1 183 54 19 ILE C C 179.850 0.010 1 184 54 19 ILE CA C 64.620 0.010 1 185 54 19 ILE CB C 37.550 0.010 1 186 54 19 ILE N N 119.590 0.010 1 187 55 20 GLN H H 8.043 0.001 1 188 55 20 GLN HA H 3.922 0.001 1 189 55 20 GLN HB2 H 2.162 0.001 2 190 55 20 GLN HB3 H 2.162 0.001 2 191 55 20 GLN HG2 H 2.428 0.001 2 192 55 20 GLN HG3 H 2.428 0.001 2 193 55 20 GLN HE21 H 6.814 0.001 1 194 55 20 GLN HE22 H 7.503 0.001 1 195 55 20 GLN C C 179.770 0.010 1 196 55 20 GLN CA C 59.350 0.010 1 197 55 20 GLN CB C 28.010 0.010 1 198 55 20 GLN N N 119.880 0.010 1 199 56 21 LYS H H 8.311 0.001 1 200 56 21 LYS HA H 3.949 0.001 1 201 56 21 LYS HB2 H 1.680 0.001 2 202 56 21 LYS HB3 H 1.795 0.001 2 203 56 21 LYS HG2 H 1.434 0.001 2 204 56 21 LYS HG3 H 1.275 0.001 2 205 56 21 LYS HD2 H 1.500 0.001 2 206 56 21 LYS HD3 H 1.371 0.001 2 207 56 21 LYS HE2 H 2.817 0.001 2 208 56 21 LYS HE3 H 2.817 0.001 2 209 56 21 LYS C C 179.040 0.010 1 210 56 21 LYS CA C 59.560 0.010 1 211 56 21 LYS CB C 33.600 0.010 1 212 56 21 LYS N N 119.270 0.010 1 213 57 22 SER H H 7.913 0.001 1 214 57 22 SER HA H 3.948 0.001 1 215 57 22 SER HB2 H 4.047 0.001 2 216 57 22 SER HB3 H 3.899 0.001 2 217 57 22 SER HG H 6.502 0.001 1 218 57 22 SER C C 174.200 0.010 1 219 57 22 SER CA C 60.880 0.010 1 220 57 22 SER CB C 63.280 0.010 1 221 57 22 SER N N 115.050 0.010 1 222 58 23 LEU H H 7.162 0.001 1 223 58 23 LEU HA H 4.372 0.001 1 224 58 23 LEU HB2 H 1.632 0.001 1 225 58 23 LEU HB3 H 1.744 0.001 1 226 58 23 LEU HG H 1.810 0.001 1 227 58 23 LEU HD1 H 0.836 0.001 2 228 58 23 LEU HD2 H 0.785 0.001 2 229 58 23 LEU C C 177.600 0.010 1 230 58 23 LEU CA C 55.080 0.010 1 231 58 23 LEU CB C 41.810 0.010 1 232 58 23 LEU CD1 C 26.540 0.010 1 233 58 23 LEU CD2 C 21.410 0.010 1 234 58 23 LEU N N 121.310 0.010 1 235 59 24 GLY H H 7.301 0.001 1 236 59 24 GLY HA2 H 3.794 0.001 2 237 59 24 GLY HA3 H 4.390 0.001 2 238 59 24 GLY C C 172.860 0.010 1 239 59 24 GLY CA C 44.230 0.010 1 240 59 24 GLY N N 107.420 0.010 1 241 60 25 THR H H 7.413 0.001 1 242 60 25 THR HA H 3.822 0.001 1 243 60 25 THR HB H 4.874 0.001 1 244 60 25 THR HG2 H 0.911 0.001 1 245 60 25 THR C C 174.760 0.010 1 246 60 25 THR CA C 59.120 0.010 1 247 60 25 THR CB C 73.560 0.010 1 248 60 25 THR CG2 C 19.960 0.010 1 249 60 25 THR N N 107.360 0.010 1 250 61 26 CYS H H 8.545 0.001 1 251 61 26 CYS HA H 3.917 0.001 1 252 61 26 CYS HB2 H 3.276 0.001 1 253 61 26 CYS HB3 H 2.799 0.001 1 254 61 26 CYS C C 177.490 0.010 1 255 61 26 CYS CA C 59.940 0.010 1 256 61 26 CYS CB C 30.950 0.010 1 257 61 26 CYS N N 121.100 0.010 1 258 62 27 GLN H H 8.902 0.001 1 259 62 27 GLN HA H 4.002 0.001 1 260 62 27 GLN HB2 H 1.888 0.001 2 261 62 27 GLN HB3 H 1.888 0.001 2 262 62 27 GLN HG2 H 2.385 0.001 2 263 62 27 GLN HG3 H 2.385 0.001 2 264 62 27 GLN HE21 H 6.901 0.001 1 265 62 27 GLN HE22 H 7.735 0.001 1 266 62 27 GLN C C 176.530 0.010 1 267 62 27 GLN CA C 58.680 0.010 1 268 62 27 GLN CB C 28.810 0.010 1 269 62 27 GLN N N 130.580 0.010 1 270 63 28 ASP H H 8.780 0.001 1 271 63 28 ASP HA H 4.797 0.001 1 272 63 28 ASP HB2 H 2.484 0.001 2 273 63 28 ASP HB3 H 2.484 0.001 2 274 63 28 ASP C C 176.240 0.010 1 275 63 28 ASP CA C 56.600 0.010 1 276 63 28 ASP CB C 42.270 0.010 1 277 63 28 ASP N N 119.380 0.010 1 278 64 29 CYS H H 7.999 0.001 1 279 64 29 CYS HA H 5.016 0.001 1 280 64 29 CYS HB2 H 3.062 0.001 1 281 64 29 CYS HB3 H 3.363 0.001 1 282 64 29 CYS C C 175.340 0.010 1 283 64 29 CYS CA C 59.170 0.010 1 284 64 29 CYS CB C 31.480 0.010 1 285 64 29 CYS N N 118.150 0.010 1 286 65 30 LYS H H 7.967 0.001 1 287 65 30 LYS HA H 4.230 0.001 1 288 65 30 LYS HB2 H 2.039 0.001 2 289 65 30 LYS HB3 H 1.619 0.001 2 290 65 30 LYS HG2 H 1.350 0.001 2 291 65 30 LYS HG3 H 1.210 0.001 2 292 65 30 LYS HD2 H 1.519 0.001 2 293 65 30 LYS HD3 H 1.519 0.001 2 294 65 30 LYS HE2 H 2.888 0.001 2 295 65 30 LYS HE3 H 2.888 0.001 2 296 65 30 LYS CA C 56.950 0.010 1 297 65 30 LYS CB C 29.370 0.010 1 298 65 30 LYS N N 115.930 0.010 1 299 66 31 VAL H H 7.731 0.001 1 300 66 31 VAL HA H 4.219 0.001 1 301 66 31 VAL HB H 2.292 0.001 1 302 66 31 VAL HG1 H 1.029 0.001 2 303 66 31 VAL HG2 H 1.135 0.001 2 304 66 31 VAL C C 175.000 0.010 1 305 66 31 VAL CA C 62.950 0.010 1 306 66 31 VAL CB C 32.580 0.010 1 307 66 31 VAL CG1 C 21.220 0.010 1 308 66 31 VAL CG2 C 21.020 0.010 1 309 67 32 GLN H H 8.072 0.001 1 310 67 32 GLN HA H 4.483 0.001 1 311 67 32 GLN HB2 H 2.273 0.001 2 312 67 32 GLN HB3 H 2.049 0.001 2 313 67 32 GLN HG2 H 2.544 0.001 2 314 67 32 GLN HG3 H 2.415 0.001 2 315 67 32 GLN HE21 H 6.815 0.001 1 316 67 32 GLN HE22 H 7.562 0.001 1 317 67 32 GLN C C 176.110 0.010 1 318 67 32 GLN CA C 55.400 0.010 1 319 67 32 GLN CB C 31.060 0.010 1 320 67 32 GLN N N 121.100 0.010 1 321 68 33 GLY H H 8.301 0.001 1 322 68 33 GLY HA2 H 3.909 0.001 2 323 68 33 GLY HA3 H 3.789 0.001 2 324 68 33 GLY C C 171.980 0.010 1 325 68 33 GLY CA C 44.530 0.010 1 326 68 33 GLY N N 104.480 0.010 1 327 69 34 PRO HA H 4.426 0.001 1 328 69 34 PRO HB2 H 2.121 0.001 2 329 69 34 PRO HB3 H 2.319 0.001 2 330 69 34 PRO HG2 H 1.659 0.001 2 331 69 34 PRO HG3 H 1.891 0.001 2 332 69 34 PRO HD2 H 3.427 0.001 2 333 69 34 PRO HD3 H 3.485 0.001 2 334 70 35 ASN H H 8.812 0.001 1 335 70 35 ASN HA H 4.123 0.001 1 336 70 35 ASN HB2 H 3.090 0.001 2 337 70 35 ASN HB3 H 2.973 0.001 2 338 70 35 ASN HD21 H 6.811 0.001 1 339 70 35 ASN HD22 H 7.668 0.001 1 340 70 35 ASN C C 175.730 0.010 1 341 70 35 ASN CA C 55.180 0.010 1 342 70 35 ASN CB C 36.970 0.010 1 343 71 36 LEU H H 8.157 0.001 1 344 71 36 LEU HA H 4.629 0.001 1 345 71 36 LEU HB2 H 0.959 0.001 1 346 71 36 LEU HB3 H 1.525 0.001 1 347 71 36 LEU HG H 1.207 0.001 1 348 71 36 LEU HD1 H 0.503 0.001 2 349 71 36 LEU HD2 H 0.514 0.001 2 350 71 36 LEU C C 175.420 0.010 1 351 71 36 LEU CA C 54.670 0.010 1 352 71 36 LEU CB C 44.220 0.010 1 353 71 36 LEU CD1 C 24.830 0.010 1 354 71 36 LEU CD2 C 21.000 0.010 1 355 71 36 LEU N N 116.930 0.010 1 356 72 37 TRP H H 9.110 0.001 1 357 72 37 TRP HA H 5.261 0.001 1 358 72 37 TRP HB2 H 3.577 0.001 1 359 72 37 TRP HB3 H 2.921 0.001 1 360 72 37 TRP HD1 H 7.094 0.001 1 361 72 37 TRP HE1 H 10.016 0.001 1 362 72 37 TRP HE3 H 7.655 0.001 1 363 72 37 TRP HZ2 H 7.293 0.001 1 364 72 37 TRP HZ3 H 6.993 0.001 1 365 72 37 TRP HH2 H 6.908 0.001 1 366 72 37 TRP C C 175.860 0.010 1 367 72 37 TRP CA C 55.840 0.010 1 368 72 37 TRP CB C 29.730 0.010 1 369 72 37 TRP N N 119.900 0.010 1 370 73 38 ALA H H 9.523 0.001 1 371 73 38 ALA HA H 5.128 0.001 1 372 73 38 ALA HB H 1.363 0.001 1 373 73 38 ALA C C 175.350 0.010 1 374 73 38 ALA CA C 49.800 0.010 1 375 73 38 ALA CB C 21.100 0.010 1 376 73 38 ALA N N 126.190 0.010 1 377 74 39 CYS H H 8.323 0.001 1 378 74 39 CYS HA H 4.504 0.001 1 379 74 39 CYS HB2 H 3.196 0.001 1 380 74 39 CYS HB3 H 3.032 0.001 1 381 74 39 CYS C C 176.910 0.010 1 382 74 39 CYS CA C 61.420 0.010 1 383 74 39 CYS CB C 31.320 0.010 1 384 74 39 CYS N N 126.160 0.010 1 385 75 40 LEU H H 8.825 0.001 1 386 75 40 LEU HA H 4.531 0.001 1 387 75 40 LEU HB2 H 1.515 0.001 1 388 75 40 LEU HB3 H 1.790 0.001 1 389 75 40 LEU HG H 1.794 0.001 1 390 75 40 LEU HD1 H 0.814 0.001 2 391 75 40 LEU HD2 H 0.821 0.001 2 392 75 40 LEU C C 176.410 0.010 1 393 75 40 LEU CA C 54.370 0.010 1 394 75 40 LEU CB C 43.460 0.010 1 395 75 40 LEU CD2 C 22.450 0.010 1 396 75 40 LEU N N 127.390 0.010 1 397 76 41 GLU H H 8.869 0.001 1 398 76 41 GLU HA H 3.714 0.001 1 399 76 41 GLU HB2 H 1.159 0.001 2 400 76 41 GLU HB3 H 1.528 0.001 2 401 76 41 GLU HG2 H 2.034 0.001 2 402 76 41 GLU HG3 H 0.698 0.001 2 403 76 41 GLU C C 177.200 0.010 1 404 76 41 GLU CA C 57.820 0.010 1 405 76 41 GLU CB C 29.080 0.010 1 406 76 41 GLU N N 125.330 0.010 1 407 77 42 ASN H H 8.480 0.001 1 408 77 42 ASN HA H 4.363 0.001 1 409 77 42 ASN HB2 H 2.691 0.001 1 410 77 42 ASN HB3 H 2.608 0.001 1 411 77 42 ASN HD21 H 6.923 0.001 1 412 77 42 ASN HD22 H 7.679 0.001 1 413 77 42 ASN C C 175.880 0.010 1 414 77 42 ASN CA C 55.800 0.010 1 415 77 42 ASN CB C 38.420 0.010 1 416 77 42 ASN N N 126.570 0.010 1 417 78 43 ARG H H 8.814 0.001 1 418 78 43 ARG HA H 3.786 0.001 1 419 78 43 ARG HB2 H 1.523 0.001 2 420 78 43 ARG HB3 H 2.038 0.001 2 421 78 43 ARG HG2 H 1.528 0.001 2 422 78 43 ARG HG3 H 2.140 0.001 2 423 78 43 ARG HD2 H 3.146 0.001 2 424 78 43 ARG HD3 H 3.193 0.001 2 425 78 43 ARG HE H 6.922 0.001 1 426 78 43 ARG C C 174.550 0.010 1 427 78 43 ARG CA C 58.400 0.010 1 428 78 43 ARG CB C 27.680 0.010 1 429 78 43 ARG N N 117.890 0.010 1 430 79 44 CYS H H 8.304 0.001 1 431 79 44 CYS HA H 4.581 0.001 1 432 79 44 CYS HB2 H 3.146 0.001 1 433 79 44 CYS HB3 H 2.490 0.001 1 434 79 44 CYS C C 175.090 0.010 1 435 79 44 CYS CA C 59.960 0.010 1 436 79 44 CYS CB C 31.870 0.010 1 437 79 44 CYS N N 124.410 0.010 1 438 80 45 SER H H 8.678 0.001 1 439 80 45 SER HA H 4.811 0.001 1 440 80 45 SER HB2 H 3.879 0.001 2 441 80 45 SER HB3 H 3.996 0.001 2 442 80 45 SER C C 174.530 0.010 1 443 80 45 SER CA C 57.490 0.010 1 444 80 45 SER CB C 64.150 0.010 1 445 80 45 SER N N 120.600 0.010 1 446 81 46 TYR H H 9.018 0.001 1 447 81 46 TYR HA H 3.956 0.001 1 448 81 46 TYR HB2 H 2.647 0.001 2 449 81 46 TYR HB3 H 2.162 0.001 2 450 81 46 TYR C C 175.290 0.010 1 451 81 46 TYR CA C 62.330 0.010 1 452 81 46 TYR CB C 40.100 0.010 1 453 81 46 TYR N N 126.120 0.010 1 454 82 47 VAL H H 5.796 0.001 1 455 82 47 VAL HA H 4.654 0.001 1 456 82 47 VAL HB H 1.731 0.001 1 457 82 47 VAL HG1 H 0.573 0.001 2 458 82 47 VAL HG2 H 0.869 0.001 2 459 82 47 VAL C C 173.130 0.010 1 460 82 47 VAL CA C 61.240 0.010 1 461 82 47 VAL CB C 35.260 0.010 1 462 82 47 VAL CG1 C 21.790 0.010 1 463 82 47 VAL CG2 C 21.110 0.010 1 464 82 47 VAL N N 130.330 0.010 1 465 83 48 GLY H H 9.080 0.001 1 466 83 48 GLY HA2 H 6.071 0.001 2 467 83 48 GLY HA3 H 3.781 0.001 2 468 83 48 GLY C C 172.610 0.010 1 469 83 48 GLY CA C 44.760 0.010 1 470 83 48 GLY N N 112.010 0.010 1 471 84 49 CYS H H 9.178 0.001 1 472 84 49 CYS HA H 5.031 0.001 1 473 84 49 CYS HB2 H 2.896 0.001 1 474 84 49 CYS HB3 H 3.241 0.001 1 475 84 49 CYS C C 174.860 0.010 1 476 84 49 CYS CA C 57.650 0.010 1 477 84 49 CYS CB C 31.750 0.010 1 478 84 49 CYS N N 117.990 0.010 1 479 85 50 GLY H H 8.761 0.001 1 480 85 50 GLY HA2 H 3.956 0.001 2 481 85 50 GLY HA3 H 4.903 0.001 2 482 85 50 GLY C C 176.600 0.010 1 483 85 50 GLY CA C 44.400 0.010 1 484 85 50 GLY N N 106.200 0.010 1 485 86 51 GLU H H 8.684 0.001 1 486 86 51 GLU HA H 3.781 0.001 1 487 86 51 GLU HB2 H 1.913 0.001 2 488 86 51 GLU HB3 H 2.004 0.001 2 489 86 51 GLU HG2 H 2.172 0.001 2 490 86 51 GLU HG3 H 2.172 0.001 2 491 86 51 GLU C C 176.480 0.010 1 492 86 51 GLU CA C 58.800 0.010 1 493 86 51 GLU CB C 29.450 0.010 1 494 86 51 GLU N N 120.670 0.010 1 495 87 52 SER H H 8.384 0.001 1 496 87 52 SER HA H 4.398 0.001 1 497 87 52 SER HB2 H 3.925 0.001 2 498 87 52 SER HB3 H 4.054 0.001 2 499 87 52 SER C C 174.380 0.010 1 500 87 52 SER CA C 59.810 0.010 1 501 87 52 SER CB C 63.000 0.010 1 502 87 52 SER N N 113.910 0.010 1 503 88 53 GLN H H 7.824 0.001 1 504 88 53 GLN HA H 4.692 0.001 1 505 88 53 GLN HB2 H 2.430 0.001 1 506 88 53 GLN HB3 H 2.167 0.001 1 507 88 53 GLN HG2 H 2.491 0.001 2 508 88 53 GLN HG3 H 2.491 0.001 2 509 88 53 GLN HE21 H 6.848 0.001 1 510 88 53 GLN HE22 H 7.525 0.001 1 511 88 53 GLN C C 174.610 0.010 1 512 88 53 GLN CA C 54.810 0.010 1 513 88 53 GLN CB C 27.570 0.010 1 514 88 53 GLN N N 123.100 0.010 1 515 89 54 VAL H H 7.974 0.001 1 516 89 54 VAL HA H 4.111 0.001 1 517 89 54 VAL HB H 1.483 0.001 1 518 89 54 VAL HG1 H 0.660 0.001 2 519 89 54 VAL HG2 H 0.663 0.001 2 520 89 54 VAL C C 174.160 0.010 1 521 89 54 VAL CA C 61.410 0.010 1 522 89 54 VAL CB C 32.290 0.010 1 523 89 54 VAL CG1 C 21.360 0.010 1 524 89 54 VAL CG2 C 21.050 0.010 1 525 89 54 VAL N N 120.330 0.010 1 526 90 55 ASP H H 7.933 0.001 1 527 90 55 ASP HA H 4.183 0.001 1 528 90 55 ASP HB2 H 1.874 0.001 2 529 90 55 ASP HB3 H 3.256 0.001 2 530 90 55 ASP C C 176.500 0.010 1 531 90 55 ASP CA C 53.540 0.010 1 532 90 55 ASP CB C 38.950 0.010 1 533 90 55 ASP N N 121.130 0.010 1 534 91 56 HIS H H 8.604 0.001 1 535 91 56 HIS HA H 4.277 0.001 1 536 91 56 HIS HB2 H 4.082 0.001 1 537 91 56 HIS HB3 H 3.686 0.001 1 538 91 56 HIS HD2 H 7.115 0.001 1 539 91 56 HIS HE1 H 7.775 0.001 1 540 91 56 HIS C C 178.390 0.010 1 541 91 56 HIS CA C 63.210 0.010 1 542 91 56 HIS CB C 29.300 0.010 1 543 91 56 HIS N N 119.620 0.010 1 544 92 57 SER H H 9.472 0.001 1 545 92 57 SER HA H 4.344 0.001 1 546 92 57 SER HB2 H 3.807 0.001 2 547 92 57 SER HB3 H 4.719 0.001 2 548 92 57 SER C C 177.330 0.010 1 549 92 57 SER CA C 62.750 0.010 1 550 92 57 SER CB C 63.410 0.010 1 551 92 57 SER N N 114.450 0.010 1 552 93 58 THR H H 7.382 0.001 1 553 93 58 THR HA H 3.835 0.001 1 554 93 58 THR HB H 3.351 0.001 1 555 93 58 THR HG2 H 0.968 0.001 1 556 93 58 THR C C 176.340 0.010 1 557 93 58 THR CA C 66.540 0.010 1 558 93 58 THR CB C 67.460 0.010 1 559 93 58 THR CG2 C 21.230 0.010 1 560 93 58 THR N N 121.860 0.010 1 561 94 59 ILE H H 7.383 0.001 1 562 94 59 ILE HA H 3.508 0.001 1 563 94 59 ILE HB H 1.850 0.001 1 564 94 59 ILE HG12 H 1.061 0.001 2 565 94 59 ILE HG13 H 1.614 0.001 2 566 94 59 ILE HG2 H 0.888 0.001 1 567 94 59 ILE HD1 H 0.754 0.001 1 568 94 59 ILE C C 177.780 0.010 1 569 94 59 ILE CA C 65.040 0.010 1 570 94 59 ILE CB C 37.640 0.010 1 571 94 59 ILE CD1 C 12.870 0.010 1 572 94 59 ILE N N 122.680 0.010 1 573 95 60 HIS H H 8.397 0.001 1 574 95 60 HIS HA H 3.950 0.001 1 575 95 60 HIS HB2 H 3.024 0.001 1 576 95 60 HIS HB3 H 2.292 0.001 1 577 95 60 HIS HD1 H 11.859 0.001 1 578 95 60 HIS HD2 H 7.304 0.001 1 579 95 60 HIS HE1 H 7.621 0.001 1 580 95 60 HIS C C 179.040 0.010 1 581 95 60 HIS CA C 59.870 0.010 1 582 95 60 HIS CB C 28.190 0.010 1 583 95 60 HIS N N 117.880 0.010 1 584 96 61 SER H H 7.453 0.001 1 585 96 61 SER HA H 3.856 0.001 1 586 96 61 SER HB2 H 3.204 0.001 2 587 96 61 SER HB3 H 3.558 0.001 2 588 96 61 SER HG H 4.392 0.001 1 589 96 61 SER C C 176.810 0.010 1 590 96 61 SER CA C 61.500 0.010 1 591 96 61 SER CB C 63.620 0.010 1 592 96 61 SER N N 114.760 0.010 1 593 97 62 GLN H H 7.980 0.001 1 594 97 62 GLN HA H 3.840 0.001 1 595 97 62 GLN HB2 H 1.937 0.001 2 596 97 62 GLN HB3 H 2.111 0.001 2 597 97 62 GLN HG2 H 2.382 0.001 2 598 97 62 GLN HG3 H 2.259 0.001 2 599 97 62 GLN HE21 H 6.668 0.001 1 600 97 62 GLN HE22 H 7.309 0.001 1 601 97 62 GLN C C 178.600 0.010 1 602 97 62 GLN CA C 58.420 0.010 1 603 97 62 GLN CB C 28.250 0.010 1 604 97 62 GLN N N 118.360 0.010 1 605 98 63 GLU H H 8.048 0.001 1 606 98 63 GLU HA H 3.950 0.001 1 607 98 63 GLU HB2 H 1.832 0.001 2 608 98 63 GLU HB3 H 1.895 0.001 2 609 98 63 GLU HG2 H 2.323 0.001 2 610 98 63 GLU HG3 H 2.096 0.001 2 611 98 63 GLU C C 178.350 0.010 1 612 98 63 GLU CA C 58.470 0.010 1 613 98 63 GLU CB C 30.330 0.010 1 614 98 63 GLU N N 116.340 0.010 1 615 99 64 THR H H 7.304 0.001 1 616 99 64 THR HA H 2.885 0.001 1 617 99 64 THR HB H 2.438 0.001 1 618 99 64 THR HG1 H 3.839 0.001 1 619 99 64 THR HG2 H 0.445 0.001 1 620 99 64 THR C C 175.460 0.010 1 621 99 64 THR CA C 62.190 0.010 1 622 99 64 THR CB C 71.020 0.010 1 623 99 64 THR CG2 C 20.330 0.010 1 624 99 64 THR N N 105.970 0.010 1 625 100 65 LYS H H 7.878 0.001 1 626 100 65 LYS HA H 3.191 0.001 1 627 100 65 LYS HB2 H 1.887 0.001 2 628 100 65 LYS HB3 H 1.611 0.001 2 629 100 65 LYS HG2 H 1.230 0.001 2 630 100 65 LYS HG3 H 1.161 0.001 2 631 100 65 LYS HD2 H 1.574 0.001 2 632 100 65 LYS HD3 H 1.629 0.001 2 633 100 65 LYS HE2 H 2.961 0.001 2 634 100 65 LYS HE3 H 2.921 0.001 2 635 100 65 LYS C C 174.340 0.010 1 636 100 65 LYS CA C 57.630 0.010 1 637 100 65 LYS CB C 27.960 0.010 1 638 100 65 LYS N N 115.710 0.010 1 639 101 66 HIS H H 7.173 0.001 1 640 101 66 HIS HA H 4.598 0.001 1 641 101 66 HIS HB2 H 3.169 0.001 1 642 101 66 HIS HB3 H 2.885 0.001 1 643 101 66 HIS HD2 H 6.359 0.001 1 644 101 66 HIS HE1 H 8.088 0.001 1 645 101 66 HIS C C 177.090 0.010 1 646 101 66 HIS CA C 52.640 0.010 1 647 101 66 HIS CB C 31.910 0.010 1 648 101 66 HIS N N 116.930 0.010 1 649 102 67 TYR H H 9.096 0.001 1 650 102 67 TYR HA H 4.730 0.001 1 651 102 67 TYR HB2 H 3.482 0.001 1 652 102 67 TYR HB3 H 2.638 0.001 1 653 102 67 TYR HD1 H 6.786 0.001 3 654 102 67 TYR HD2 H 6.786 0.001 3 655 102 67 TYR HE1 H 6.679 0.001 3 656 102 67 TYR HE2 H 6.679 0.001 3 657 102 67 TYR C C 173.830 0.010 1 658 102 67 TYR CA C 59.520 0.010 1 659 102 67 TYR CB C 39.780 0.010 1 660 102 67 TYR N N 127.590 0.010 1 661 103 68 LEU H H 9.370 0.001 1 662 103 68 LEU HA H 5.645 0.001 1 663 103 68 LEU HB2 H 1.273 0.001 1 664 103 68 LEU HB3 H 1.880 0.001 1 665 103 68 LEU HG H 1.658 0.001 1 666 103 68 LEU HD1 H 0.858 0.001 2 667 103 68 LEU HD2 H 0.894 0.001 2 668 103 68 LEU C C 176.130 0.010 1 669 103 68 LEU CA C 53.740 0.010 1 670 103 68 LEU CB C 44.210 0.010 1 671 103 68 LEU CD1 C 25.590 0.010 1 672 103 68 LEU CD2 C 25.000 0.010 1 673 103 68 LEU N N 121.580 0.010 1 674 104 69 THR H H 8.737 0.001 1 675 104 69 THR HA H 5.432 0.001 1 676 104 69 THR HB H 4.403 0.001 1 677 104 69 THR HG1 H 4.663 0.001 1 678 104 69 THR HG2 H 1.314 0.001 1 679 104 69 THR C C 171.430 0.010 1 680 104 69 THR CA C 59.350 0.010 1 681 104 69 THR CB C 70.270 0.010 1 682 104 69 THR CG2 C 21.710 0.010 1 683 104 69 THR N N 117.300 0.010 1 684 105 70 VAL H H 9.047 0.001 1 685 105 70 VAL HA H 5.514 0.001 1 686 105 70 VAL HB H 1.934 0.001 1 687 105 70 VAL HG1 H 1.047 0.001 2 688 105 70 VAL HG2 H 0.683 0.001 2 689 105 70 VAL C C 172.240 0.010 1 690 105 70 VAL CA C 57.480 0.010 1 691 105 70 VAL CB C 35.970 0.010 1 692 105 70 VAL CG1 C 20.090 0.010 1 693 105 70 VAL CG2 C 21.250 0.010 1 694 105 70 VAL N N 123.880 0.010 1 695 106 71 ASN H H 8.288 0.001 1 696 106 71 ASN HA H 3.534 0.001 1 697 106 71 ASN HB2 H 2.338 0.001 2 698 106 71 ASN HB3 H 0.267 0.001 2 699 106 71 ASN HD21 H 7.293 0.001 1 700 106 71 ASN HD22 H 7.438 0.001 1 701 106 71 ASN C C 176.940 0.010 1 702 106 71 ASN CA C 52.960 0.010 1 703 106 71 ASN CB C 37.400 0.010 1 704 106 71 ASN N N 129.690 0.010 1 705 107 72 LEU H H 8.979 0.001 1 706 107 72 LEU HA H 3.853 0.001 1 707 107 72 LEU HB2 H 1.167 0.001 1 708 107 72 LEU HB3 H 1.873 0.001 1 709 107 72 LEU HG H 1.592 0.001 1 710 107 72 LEU HD1 H 0.565 0.001 2 711 107 72 LEU HD2 H 0.820 0.001 2 712 107 72 LEU C C 176.700 0.010 1 713 107 72 LEU CA C 56.570 0.010 1 714 107 72 LEU CB C 41.160 0.010 1 715 107 72 LEU CD1 C 25.430 0.010 1 716 107 72 LEU CD2 C 22.950 0.010 1 717 107 72 LEU N N 127.400 0.010 1 718 108 73 THR H H 8.913 0.001 1 719 108 73 THR HA H 4.232 0.001 1 720 108 73 THR HB H 4.230 0.001 1 721 108 73 THR HG2 H 1.190 0.001 1 722 108 73 THR C C 175.410 0.010 1 723 108 73 THR CA C 65.280 0.010 1 724 108 73 THR CB C 69.730 0.010 1 725 108 73 THR CG2 C 21.070 0.010 1 726 108 73 THR N N 115.150 0.010 1 727 109 74 THR H H 7.846 0.001 1 728 109 74 THR HA H 4.085 0.001 1 729 109 74 THR HB H 4.234 0.001 1 730 109 74 THR HG1 H 5.278 0.001 1 731 109 74 THR HG2 H 1.087 0.001 1 732 109 74 THR C C 177.820 0.010 1 733 109 74 THR CA C 62.160 0.010 1 734 109 74 THR CB C 70.230 0.010 1 735 109 74 THR CG2 C 20.860 0.010 1 736 109 74 THR N N 110.770 0.010 1 737 110 75 LEU H H 8.392 0.001 1 738 110 75 LEU HA H 3.907 0.001 1 739 110 75 LEU HB2 H 1.606 0.001 1 740 110 75 LEU HB3 H 1.992 0.001 1 741 110 75 LEU HG H 1.379 0.001 1 742 110 75 LEU HD1 H 0.814 0.001 2 743 110 75 LEU HD2 H 0.732 0.001 2 744 110 75 LEU C C 175.050 0.010 1 745 110 75 LEU CA C 55.960 0.010 1 746 110 75 LEU CB C 37.880 0.010 1 747 110 75 LEU CD1 C 24.260 0.010 1 748 110 75 LEU CD2 C 22.200 0.010 1 749 110 75 LEU N N 118.300 0.010 1 750 111 76 ARG H H 7.132 0.001 1 751 111 76 ARG HA H 4.311 0.001 1 752 111 76 ARG HB2 H 1.775 0.001 2 753 111 76 ARG HB3 H 1.581 0.001 2 754 111 76 ARG HG2 H 1.587 0.001 2 755 111 76 ARG HG3 H 1.692 0.001 2 756 111 76 ARG HD2 H 3.215 0.001 2 757 111 76 ARG HD3 H 3.286 0.001 2 758 111 76 ARG HE H 7.471 0.001 1 759 111 76 ARG C C 174.730 0.010 1 760 111 76 ARG CA C 56.370 0.010 1 761 111 76 ARG CB C 31.670 0.010 1 762 111 76 ARG N N 117.010 0.010 1 763 112 77 VAL H H 9.062 0.001 1 764 112 77 VAL HA H 4.904 0.001 1 765 112 77 VAL HB H 2.173 0.001 1 766 112 77 VAL HG1 H 0.733 0.001 2 767 112 77 VAL HG2 H 0.907 0.001 2 768 112 77 VAL C C 174.540 0.010 1 769 112 77 VAL CA C 61.600 0.010 1 770 112 77 VAL CB C 31.970 0.010 1 771 112 77 VAL CG1 C 21.810 0.010 1 772 112 77 VAL CG2 C 21.280 0.010 1 773 112 77 VAL N N 125.790 0.010 1 774 113 78 TRP H H 9.443 0.001 1 775 113 78 TRP HA H 4.845 0.001 1 776 113 78 TRP HB2 H 2.739 0.001 1 777 113 78 TRP HB3 H 2.844 0.001 1 778 113 78 TRP HD1 H 5.124 0.001 1 779 113 78 TRP HE1 H 9.224 0.001 1 780 113 78 TRP HE3 H 7.231 0.001 1 781 113 78 TRP HZ2 H 7.137 0.001 1 782 113 78 TRP HZ3 H 7.229 0.001 1 783 113 78 TRP HH2 H 6.983 0.001 1 784 113 78 TRP C C 172.920 0.010 1 785 113 78 TRP CA C 55.170 0.010 1 786 113 78 TRP CB C 33.910 0.010 1 787 113 78 TRP N N 129.310 0.010 1 788 114 79 CYS H H 7.159 0.001 1 789 114 79 CYS HA H 5.169 0.001 1 790 114 79 CYS HB2 H 2.476 0.001 1 791 114 79 CYS HB3 H 2.603 0.001 1 792 114 79 CYS C C 177.670 0.010 1 793 114 79 CYS CA C 56.450 0.010 1 794 114 79 CYS CB C 31.400 0.010 1 795 114 79 CYS N N 124.710 0.010 1 796 115 80 TYR H H 10.164 0.001 1 797 115 80 TYR HA H 4.263 0.001 1 798 115 80 TYR HB2 H 3.219 0.001 1 799 115 80 TYR HB3 H 2.945 0.001 1 800 115 80 TYR HD1 H 7.387 0.001 3 801 115 80 TYR HD2 H 7.387 0.001 3 802 115 80 TYR HE1 H 6.713 0.001 3 803 115 80 TYR HE2 H 6.713 0.001 3 804 115 80 TYR C C 177.470 0.010 1 805 115 80 TYR CA C 61.880 0.010 1 806 115 80 TYR CB C 40.240 0.010 1 807 115 80 TYR N N 125.840 0.010 1 808 116 81 ALA H H 7.994 0.001 1 809 116 81 ALA HA H 3.789 0.001 1 810 116 81 ALA HB H -0.333 0.001 1 811 116 81 ALA C C 179.590 0.010 1 812 116 81 ALA CA C 54.260 0.010 1 813 116 81 ALA CB C 16.970 0.010 1 814 116 81 ALA N N 123.960 0.010 1 815 117 82 CYS H H 9.757 0.001 1 816 117 82 CYS HA H 3.858 0.001 1 817 117 82 CYS HB2 H 2.410 0.001 1 818 117 82 CYS HB3 H 2.675 0.001 1 819 117 82 CYS C C 175.510 0.010 1 820 117 82 CYS CA C 62.480 0.010 1 821 117 82 CYS CB C 30.060 0.010 1 822 117 82 CYS N N 123.730 0.010 1 823 118 83 SER H H 7.776 0.001 1 824 118 83 SER HA H 3.569 0.001 1 825 118 83 SER HB2 H 3.677 0.001 2 826 118 83 SER HB3 H 4.161 0.001 2 827 118 83 SER C C 173.100 0.010 1 828 118 83 SER CA C 57.940 0.010 1 829 118 83 SER CB C 61.700 0.010 1 830 118 83 SER N N 115.730 0.010 1 831 119 84 LYS H H 6.366 0.001 1 832 119 84 LYS HA H 3.840 0.001 1 833 119 84 LYS HB2 H 1.541 0.001 2 834 119 84 LYS HB3 H 1.387 0.001 2 835 119 84 LYS HG2 H 0.935 0.001 2 836 119 84 LYS HG3 H 0.843 0.001 2 837 119 84 LYS HD2 H 1.503 0.001 2 838 119 84 LYS HD3 H 1.503 0.001 2 839 119 84 LYS HE2 H 2.824 0.001 2 840 119 84 LYS HE3 H 2.892 0.001 2 841 119 84 LYS C C 172.590 0.010 1 842 119 84 LYS CA C 54.130 0.010 1 843 119 84 LYS CB C 35.780 0.010 1 844 119 84 LYS N N 114.350 0.010 1 845 120 85 GLU H H 7.998 0.001 1 846 120 85 GLU HA H 4.718 0.001 1 847 120 85 GLU HB2 H 1.814 0.001 2 848 120 85 GLU HB3 H 1.766 0.001 2 849 120 85 GLU HG2 H 1.992 0.001 2 850 120 85 GLU HG3 H 2.718 0.001 2 851 120 85 GLU C C 176.120 0.010 1 852 120 85 GLU CA C 55.610 0.010 1 853 120 85 GLU CB C 29.900 0.010 1 854 120 85 GLU N N 120.500 0.010 1 855 121 86 VAL H H 7.920 0.001 1 856 121 86 VAL HA H 4.349 0.001 1 857 121 86 VAL HB H 1.937 0.001 1 858 121 86 VAL HG1 H 0.801 0.001 2 859 121 86 VAL HG2 H 0.577 0.001 2 860 121 86 VAL C C 173.260 0.010 1 861 121 86 VAL CA C 59.380 0.010 1 862 121 86 VAL CB C 34.670 0.010 1 863 121 86 VAL CG1 C 20.800 0.010 1 864 121 86 VAL CG2 C 19.360 0.010 1 865 121 86 VAL N N 120.290 0.010 1 866 122 87 PHE H H 8.166 0.001 1 867 122 87 PHE HA H 4.839 0.001 1 868 122 87 PHE HB2 H 2.778 0.001 1 869 122 87 PHE HB3 H 3.146 0.001 1 870 122 87 PHE HD1 H 7.259 0.001 3 871 122 87 PHE HD2 H 7.259 0.001 3 872 122 87 PHE HE1 H 7.268 0.001 3 873 122 87 PHE HE2 H 7.268 0.001 3 874 122 87 PHE HZ H 7.179 0.001 1 875 122 87 PHE C C 175.530 0.010 1 876 122 87 PHE CA C 56.980 0.010 1 877 122 87 PHE CB C 40.650 0.010 1 878 122 87 PHE N N 119.000 0.010 1 879 123 88 LEU H H 8.803 0.001 1 880 123 88 LEU HA H 4.411 0.001 1 881 123 88 LEU HB2 H 1.693 0.001 2 882 123 88 LEU HB3 H 1.637 0.001 2 883 123 88 LEU HG H 1.694 0.001 1 884 123 88 LEU HD1 H 0.919 0.001 2 885 123 88 LEU HD2 H 0.870 0.001 2 886 123 88 LEU C C 176.920 0.010 1 887 123 88 LEU CA C 54.310 0.010 1 888 123 88 LEU CB C 42.620 0.010 1 889 123 88 LEU CD1 C 24.750 0.010 1 890 123 88 LEU CD2 C 23.030 0.010 1 891 123 88 LEU N N 123.960 0.010 1 892 124 89 ASP H H 8.436 0.001 1 893 124 89 ASP HA H 4.462 0.001 1 894 124 89 ASP HB2 H 2.619 0.001 2 895 124 89 ASP HB3 H 2.700 0.001 2 896 124 89 ASP C C 176.430 0.010 1 897 124 89 ASP CA C 55.180 0.010 1 898 124 89 ASP CB C 40.880 0.010 1 899 124 89 ASP N N 120.740 0.010 1 900 125 90 ARG H H 8.015 0.001 1 901 125 90 ARG HA H 4.360 0.001 1 902 125 90 ARG HB2 H 1.861 0.001 2 903 125 90 ARG HB3 H 1.717 0.001 2 904 125 90 ARG HG2 H 1.563 0.001 2 905 125 90 ARG HG3 H 1.563 0.001 2 906 125 90 ARG HD2 H 3.154 0.001 2 907 125 90 ARG HD3 H 3.154 0.001 2 908 125 90 ARG HE H 7.257 0.001 1 909 125 90 ARG C C 176.120 0.010 1 910 125 90 ARG CA C 56.050 0.010 1 911 125 90 ARG CB C 30.680 0.010 1 912 125 90 ARG N N 119.320 0.010 1 913 126 91 LYS H H 8.310 0.001 1 914 126 91 LYS HA H 4.236 0.001 1 915 126 91 LYS HB2 H 1.751 0.001 2 916 126 91 LYS HB3 H 1.808 0.001 2 917 126 91 LYS HG2 H 1.460 0.001 2 918 126 91 LYS HG3 H 1.419 0.001 2 919 126 91 LYS HD2 H 1.655 0.001 2 920 126 91 LYS HD3 H 1.655 0.001 2 921 126 91 LYS HE2 H 2.978 0.001 2 922 126 91 LYS HE3 H 2.978 0.001 2 923 126 91 LYS C C 176.750 0.010 1 924 126 91 LYS CA C 56.720 0.010 1 925 126 91 LYS CB C 32.790 0.010 1 926 126 91 LYS N N 120.600 0.010 1 927 127 92 LEU H H 8.310 0.001 1 928 127 92 LEU HA H 4.343 0.001 1 929 127 92 LEU HB2 H 1.513 0.001 2 930 127 92 LEU HB3 H 1.677 0.001 2 931 127 92 LEU HG H 1.630 0.001 1 932 127 92 LEU HD1 H 0.856 0.001 2 933 127 92 LEU HD2 H 0.806 0.001 2 934 127 92 LEU C C 177.240 0.010 1 935 127 92 LEU CA C 55.270 0.010 1 936 127 92 LEU CB C 42.570 0.010 1 937 127 92 LEU CD1 C 24.450 0.010 1 938 127 92 LEU CD2 C 22.950 0.010 1 939 127 92 LEU N N 121.730 0.010 1 940 128 93 GLY H H 8.323 0.001 1 941 128 93 GLY HA2 H 3.926 0.001 2 942 128 93 GLY HA3 H 3.982 0.001 2 943 128 93 GLY C C 174.160 0.010 1 944 128 93 GLY CA C 45.400 0.010 1 945 128 93 GLY N N 109.190 0.010 1 946 129 94 THR H H 8.018 0.001 1 947 129 94 THR HA H 4.341 0.001 1 948 129 94 THR HB H 4.261 0.001 1 949 129 94 THR HG2 H 1.161 0.001 1 950 129 94 THR C C 174.430 0.010 1 951 129 94 THR CA C 61.760 0.010 1 952 129 94 THR CB C 69.980 0.010 1 953 129 94 THR CG2 C 21.140 0.010 1 954 129 94 THR N N 112.930 0.010 1 955 130 95 GLN H H 8.234 0.001 1 956 130 95 GLN HA H 4.148 0.001 1 957 130 95 GLN HB2 H 1.922 0.001 2 958 130 95 GLN HB3 H 2.088 0.001 2 959 130 95 GLN HG2 H 2.284 0.001 2 960 130 95 GLN HG3 H 2.284 0.001 2 961 130 95 GLN HE21 H 6.822 0.001 1 962 130 95 GLN HE22 H 7.532 0.001 1 963 130 95 GLN C C 173.910 0.010 1 964 130 95 GLN CA C 53.830 0.010 1 965 130 95 GLN CB C 29.080 0.010 1 966 130 95 GLN N N 123.280 0.010 1 stop_ save_