data_11280 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 2DZJ/Solution Structure of the N-terminal Ubiquitin-like Domain in Human Synaptic Glycoprotein SC2 ; _BMRB_accession_number 11280 _BMRB_flat_file_name bmr11280.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Zhao C. . . 2 Yoneyama M. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 506 "13C chemical shifts" 393 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 2DZJ/Solution Structure of the N-terminal Ubiquitin-like Domain in Human Synaptic Glycoprotein SC2 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao C. . . 2 Yoneyama M. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Synaptic glycoprotein SC2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ubiquitin-like domain' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ubiquitin-like domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GSSGSSGMKHYEVEILDAKT REKLCFLDKVEPHATIAEIK NLFTKTHPQWYPARQSLRLD PKGKSLKDEDVLQKLPVGTT ATLYFRDL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 LYS 10 HIS 11 TYR 12 GLU 13 VAL 14 GLU 15 ILE 16 LEU 17 ASP 18 ALA 19 LYS 20 THR 21 ARG 22 GLU 23 LYS 24 LEU 25 CYS 26 PHE 27 LEU 28 ASP 29 LYS 30 VAL 31 GLU 32 PRO 33 HIS 34 ALA 35 THR 36 ILE 37 ALA 38 GLU 39 ILE 40 LYS 41 ASN 42 LEU 43 PHE 44 THR 45 LYS 46 THR 47 HIS 48 PRO 49 GLN 50 TRP 51 TYR 52 PRO 53 ALA 54 ARG 55 GLN 56 SER 57 LEU 58 ARG 59 LEU 60 ASP 61 PRO 62 LYS 63 GLY 64 LYS 65 SER 66 LEU 67 LYS 68 ASP 69 GLU 70 ASP 71 VAL 72 LEU 73 GLN 74 LYS 75 LEU 76 PRO 77 VAL 78 GLY 79 THR 80 THR 81 ALA 82 THR 83 LEU 84 TYR 85 PHE 86 ARG 87 ASP 88 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2DZJ "2dzjSOLUTION STRUCTURE OF THE N-Terminal Ubiquitin-Like Domain In Human Synaptic Glycoprotein Sc2" 100.00 88 100.00 100.00 1.89e-57 DBJ BAE88553 "unnamed protein product [Macaca fascicularis]" 92.05 309 98.77 100.00 3.39e-49 DBJ BAE90144 "unnamed protein product [Macaca fascicularis]" 92.05 308 98.77 100.00 3.38e-49 DBJ BAG37802 "unnamed protein product [Homo sapiens]" 92.05 308 100.00 100.00 2.09e-49 DBJ BAG50909 "unnamed protein product [Homo sapiens]" 92.05 308 100.00 100.00 2.07e-49 DBJ BAI47191 "trans-2,3-enoyl-CoA reductase [synthetic construct]" 92.05 308 100.00 100.00 2.09e-49 EMBL CAG33173 "GPSN2 [Homo sapiens]" 92.05 308 100.00 100.00 2.09e-49 GB AAF32373 "synaptic glycoprotein SC2 [Homo sapiens]" 92.05 308 100.00 100.00 2.09e-49 GB AAH00174 "Unknown (protein for IMAGE:2901253), partial [Homo sapiens]" 87.50 304 100.00 100.00 7.26e-46 GB AAH02425 "Glycoprotein, synaptic 2 [Homo sapiens]" 92.05 308 100.00 100.00 2.09e-49 GB AAH05952 "Glycoprotein, synaptic 2 [Homo sapiens]" 92.05 308 100.00 100.00 2.09e-49 GB AAH07801 "Glycoprotein, synaptic 2 [Homo sapiens]" 92.05 308 100.00 100.00 2.09e-49 REF NP_001029920 "very-long-chain enoyl-CoA reductase [Bos taurus]" 92.05 308 98.77 98.77 2.82e-48 REF NP_001231519 "trans-2,3-enoyl-CoA reductase [Macaca mulatta]" 92.05 308 98.77 100.00 3.14e-49 REF NP_001270331 "uncharacterized protein LOC101926702 [Macaca fascicularis]" 92.05 308 98.77 100.00 3.38e-49 REF NP_612510 "very-long-chain enoyl-CoA reductase [Homo sapiens]" 92.05 308 100.00 100.00 2.09e-49 REF XP_001498421 "PREDICTED: very-long-chain enoyl-CoA reductase isoform X1 [Equus caballus]" 92.05 308 97.53 98.77 8.85e-48 SP Q3ZCD7 "RecName: Full=Very-long-chain enoyl-CoA reductase; AltName: Full=Synaptic glycoprotein SC2; AltName: Full=Trans-2,3-enoyl-CoA r" 92.05 308 98.77 98.77 2.82e-48 SP Q9NZ01 "RecName: Full=Very-long-chain enoyl-CoA reductase; AltName: Full=Synaptic glycoprotein SC2; AltName: Full=Trans-2,3-enoyl-CoA r" 92.05 308 100.00 100.00 2.09e-49 TPG DAA28092 "TPA: trans-2,3-enoyl-CoA reductase [Bos taurus]" 92.05 308 98.77 98.77 2.82e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P060522-14 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.10mM ubiquitin-like domain U-15N, {13C;} 20mM d-Tris-HCl (pH7.0), 100mM NaCl, 1mM d-DTT, 0.02% NaN3, 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.10 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9748 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' 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_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296.0 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'ubiquitin-like domain' _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 7 7 GLY HA2 H 3.952 0.030 1 2 7 7 GLY HA3 H 3.952 0.030 1 3 7 7 GLY C C 174.004 0.300 1 4 7 7 GLY CA C 45.318 0.300 1 5 8 8 MET H H 8.117 0.030 1 6 8 8 MET HA H 4.425 0.030 1 7 8 8 MET HB2 H 1.933 0.030 2 8 8 8 MET HB3 H 1.994 0.030 2 9 8 8 MET HE H 2.038 0.030 1 10 8 8 MET HG2 H 2.438 0.030 2 11 8 8 MET HG3 H 2.511 0.030 2 12 8 8 MET C C 175.851 0.300 1 13 8 8 MET CA C 55.465 0.300 1 14 8 8 MET CB C 33.048 0.300 1 15 8 8 MET CE C 17.030 0.300 1 16 8 8 MET CG C 31.935 0.300 1 17 8 8 MET N N 119.996 0.300 1 18 9 9 LYS H H 8.338 0.030 1 19 9 9 LYS HA H 4.317 0.030 1 20 9 9 LYS HB2 H 1.684 0.030 2 21 9 9 LYS HB3 H 1.766 0.030 2 22 9 9 LYS HD2 H 1.640 0.030 2 23 9 9 LYS HE2 H 2.927 0.030 2 24 9 9 LYS HG2 H 1.278 0.030 2 25 9 9 LYS C C 175.169 0.300 1 26 9 9 LYS CA C 56.115 0.300 1 27 9 9 LYS CB C 33.168 0.300 1 28 9 9 LYS CD C 28.976 0.300 1 29 9 9 LYS CE C 42.129 0.300 1 30 9 9 LYS CG C 24.783 0.300 1 31 9 9 LYS N N 123.352 0.300 1 32 10 10 HIS H H 7.694 0.030 1 33 10 10 HIS HA H 4.694 0.030 1 34 10 10 HIS HB2 H 2.921 0.030 2 35 10 10 HIS HB3 H 3.084 0.030 2 36 10 10 HIS HD2 H 6.700 0.030 1 37 10 10 HIS HE1 H 7.811 0.030 1 38 10 10 HIS C C 174.172 0.300 1 39 10 10 HIS CA C 56.600 0.300 1 40 10 10 HIS CB C 32.912 0.300 1 41 10 10 HIS CD2 C 119.200 0.300 1 42 10 10 HIS CE1 C 138.063 0.300 1 43 10 10 HIS N N 117.316 0.300 1 44 11 11 TYR H H 9.344 0.030 1 45 11 11 TYR HA H 4.970 0.030 1 46 11 11 TYR HB2 H 2.401 0.030 2 47 11 11 TYR HB3 H 2.632 0.030 2 48 11 11 TYR HD1 H 6.983 0.030 1 49 11 11 TYR HD2 H 6.983 0.030 1 50 11 11 TYR HE1 H 6.590 0.030 1 51 11 11 TYR HE2 H 6.590 0.030 1 52 11 11 TYR C C 175.562 0.300 1 53 11 11 TYR CA C 57.212 0.300 1 54 11 11 TYR CB C 41.273 0.300 1 55 11 11 TYR CD1 C 132.698 0.300 1 56 11 11 TYR CD2 C 132.698 0.300 1 57 11 11 TYR CE1 C 118.011 0.300 1 58 11 11 TYR CE2 C 118.011 0.300 1 59 11 11 TYR N N 120.494 0.300 1 60 12 12 GLU H H 8.662 0.030 1 61 12 12 GLU HA H 4.876 0.030 1 62 12 12 GLU HB2 H 1.996 0.030 2 63 12 12 GLU HB3 H 2.062 0.030 2 64 12 12 GLU HG2 H 2.406 0.030 2 65 12 12 GLU HG3 H 2.467 0.030 2 66 12 12 GLU C C 175.681 0.300 1 67 12 12 GLU CA C 54.497 0.300 1 68 12 12 GLU CB C 32.182 0.300 1 69 12 12 GLU CG C 36.128 0.300 1 70 12 12 GLU N N 118.621 0.300 1 71 13 13 VAL H H 8.792 0.030 1 72 13 13 VAL HA H 4.916 0.030 1 73 13 13 VAL HB H 1.809 0.030 1 74 13 13 VAL HG1 H 0.639 0.030 1 75 13 13 VAL HG2 H 0.712 0.030 1 76 13 13 VAL C C 173.523 0.300 1 77 13 13 VAL CA C 60.512 0.300 1 78 13 13 VAL CB C 35.480 0.300 1 79 13 13 VAL CG1 C 21.069 0.300 2 80 13 13 VAL CG2 C 22.057 0.300 2 81 13 13 VAL N N 121.688 0.300 1 82 14 14 GLU H H 9.013 0.030 1 83 14 14 GLU HA H 5.083 0.030 1 84 14 14 GLU HB2 H 1.903 0.030 2 85 14 14 GLU HB3 H 2.054 0.030 2 86 14 14 GLU HG2 H 2.255 0.030 2 87 14 14 GLU C C 173.915 0.300 1 88 14 14 GLU CA C 53.880 0.300 1 89 14 14 GLU CB C 32.401 0.300 1 90 14 14 GLU CG C 36.374 0.300 1 91 14 14 GLU N N 126.641 0.300 1 92 15 15 ILE H H 8.460 0.030 1 93 15 15 ILE HA H 4.682 0.030 1 94 15 15 ILE HB H 1.430 0.030 1 95 15 15 ILE HD1 H 0.349 0.030 1 96 15 15 ILE HG12 H 1.201 0.030 2 97 15 15 ILE HG13 H 0.565 0.030 2 98 15 15 ILE HG2 H 0.223 0.030 1 99 15 15 ILE C C 174.565 0.300 1 100 15 15 ILE CA C 59.773 0.300 1 101 15 15 ILE CB C 38.404 0.300 1 102 15 15 ILE CD1 C 12.699 0.300 1 103 15 15 ILE CG1 C 27.750 0.300 1 104 15 15 ILE CG2 C 18.289 0.300 1 105 15 15 ILE N N 122.229 0.300 1 106 16 16 LEU H H 8.845 0.030 1 107 16 16 LEU HA H 5.147 0.030 1 108 16 16 LEU HB2 H 1.037 0.030 2 109 16 16 LEU HB3 H 1.235 0.030 2 110 16 16 LEU HD1 H 0.692 0.030 1 111 16 16 LEU HD2 H 0.702 0.030 1 112 16 16 LEU HG H 1.334 0.030 1 113 16 16 LEU C C 176.792 0.300 1 114 16 16 LEU CA C 52.000 0.300 1 115 16 16 LEU CB C 44.184 0.300 1 116 16 16 LEU CD1 C 25.112 0.300 2 117 16 16 LEU CD2 C 23.550 0.300 2 118 16 16 LEU CG C 28.116 0.300 1 119 16 16 LEU N N 127.977 0.300 1 120 17 17 ASP H H 9.104 0.030 1 121 17 17 ASP HA H 4.633 0.030 1 122 17 17 ASP HB2 H 2.603 0.030 2 123 17 17 ASP HB3 H 3.218 0.030 2 124 17 17 ASP C C 178.261 0.300 1 125 17 17 ASP CA C 56.153 0.300 1 126 17 17 ASP CB C 44.171 0.300 1 127 17 17 ASP N N 123.116 0.300 1 128 18 18 ALA H H 9.232 0.030 1 129 18 18 ALA HA H 4.051 0.030 1 130 18 18 ALA HB H 1.303 0.030 1 131 18 18 ALA C C 176.952 0.300 1 132 18 18 ALA CA C 55.619 0.300 1 133 18 18 ALA CB C 19.306 0.300 1 134 18 18 ALA N N 128.171 0.300 1 135 19 19 LYS H H 8.733 0.030 1 136 19 19 LYS HA H 4.321 0.030 1 137 19 19 LYS HB2 H 2.004 0.030 1 138 19 19 LYS HB3 H 2.004 0.030 1 139 19 19 LYS HD2 H 1.727 0.030 2 140 19 19 LYS HE2 H 3.041 0.030 2 141 19 19 LYS HE3 H 3.041 0.030 2 142 19 19 LYS HG2 H 1.339 0.030 2 143 19 19 LYS C C 178.787 0.300 1 144 19 19 LYS CA C 58.406 0.300 1 145 19 19 LYS CB C 33.270 0.300 1 146 19 19 LYS CD C 29.305 0.300 1 147 19 19 LYS CE C 42.046 0.300 1 148 19 19 LYS CG C 25.276 0.300 1 149 19 19 LYS N N 115.744 0.300 1 150 20 20 THR H H 8.798 0.030 1 151 20 20 THR HA H 4.369 0.030 1 152 20 20 THR HB H 4.489 0.030 1 153 20 20 THR HG2 H 1.259 0.030 1 154 20 20 THR C C 176.367 0.300 1 155 20 20 THR CA C 62.235 0.300 1 156 20 20 THR CB C 70.944 0.300 1 157 20 20 THR CG2 C 21.346 0.300 1 158 20 20 THR N N 108.668 0.300 1 159 21 21 ARG H H 8.354 0.030 1 160 21 21 ARG HA H 4.099 0.030 1 161 21 21 ARG HB2 H 2.204 0.030 2 162 21 21 ARG HB3 H 2.242 0.030 2 163 21 21 ARG HD2 H 3.275 0.030 2 164 21 21 ARG HG2 H 1.497 0.030 2 165 21 21 ARG HG3 H 1.710 0.030 2 166 21 21 ARG C C 174.002 0.300 1 167 21 21 ARG CA C 58.237 0.300 1 168 21 21 ARG CB C 27.167 0.300 1 169 21 21 ARG CD C 43.115 0.300 1 170 21 21 ARG CG C 28.811 0.300 1 171 21 21 ARG N N 115.181 0.300 1 172 22 22 GLU H H 7.845 0.030 1 173 22 22 GLU HA H 4.147 0.030 1 174 22 22 GLU HB2 H 1.876 0.030 2 175 22 22 GLU HB3 H 1.944 0.030 2 176 22 22 GLU HG2 H 2.264 0.030 2 177 22 22 GLU HG3 H 2.172 0.030 2 178 22 22 GLU C C 176.292 0.300 1 179 22 22 GLU CA C 56.540 0.300 1 180 22 22 GLU CB C 30.807 0.300 1 181 22 22 GLU CG C 36.456 0.300 1 182 22 22 GLU N N 118.466 0.300 1 183 23 23 LYS H H 8.852 0.030 1 184 23 23 LYS HA H 4.215 0.030 1 185 23 23 LYS HB2 H 1.720 0.030 2 186 23 23 LYS HB3 H 1.864 0.030 2 187 23 23 LYS HD2 H 1.692 0.030 1 188 23 23 LYS HD3 H 1.692 0.030 1 189 23 23 LYS HE2 H 2.927 0.030 1 190 23 23 LYS HE3 H 2.927 0.030 1 191 23 23 LYS HG2 H 1.413 0.030 2 192 23 23 LYS HG3 H 1.256 0.030 2 193 23 23 LYS C C 176.207 0.300 1 194 23 23 LYS CA C 57.897 0.300 1 195 23 23 LYS CB C 31.716 0.300 1 196 23 23 LYS CD C 29.716 0.300 1 197 23 23 LYS CE C 41.553 0.300 1 198 23 23 LYS CG C 25.006 0.300 1 199 23 23 LYS N N 124.249 0.300 1 200 24 24 LEU H H 9.143 0.030 1 201 24 24 LEU HA H 4.649 0.030 1 202 24 24 LEU HB2 H 1.300 0.030 2 203 24 24 LEU HB3 H 1.540 0.030 2 204 24 24 LEU HD1 H 0.807 0.030 1 205 24 24 LEU HD2 H 0.894 0.030 1 206 24 24 LEU HG H 1.801 0.030 1 207 24 24 LEU C C 177.648 0.300 1 208 24 24 LEU CA C 55.396 0.300 1 209 24 24 LEU CB C 44.305 0.300 1 210 24 24 LEU CD1 C 26.921 0.300 2 211 24 24 LEU CD2 C 22.070 0.300 2 212 24 24 LEU CG C 26.921 0.300 1 213 24 24 LEU N N 127.339 0.300 1 214 25 25 CYS H H 7.808 0.030 1 215 25 25 CYS HA H 4.680 0.030 1 216 25 25 CYS HB2 H 2.431 0.030 2 217 25 25 CYS HB3 H 3.081 0.030 2 218 25 25 CYS C C 171.113 0.300 1 219 25 25 CYS CA C 58.432 0.300 1 220 25 25 CYS CB C 30.448 0.300 1 221 25 25 CYS N N 116.295 0.300 1 222 26 26 PHE H H 8.790 0.030 1 223 26 26 PHE HA H 5.289 0.030 1 224 26 26 PHE HB2 H 2.911 0.030 2 225 26 26 PHE HB3 H 3.040 0.030 2 226 26 26 PHE HD1 H 7.128 0.030 1 227 26 26 PHE HD2 H 7.128 0.030 1 228 26 26 PHE HE1 H 7.222 0.030 1 229 26 26 PHE HE2 H 7.222 0.030 1 230 26 26 PHE HZ H 7.233 0.030 1 231 26 26 PHE C C 173.329 0.300 1 232 26 26 PHE CA C 56.999 0.300 1 233 26 26 PHE CB C 42.009 0.300 1 234 26 26 PHE CD1 C 131.574 0.300 1 235 26 26 PHE CD2 C 131.574 0.300 1 236 26 26 PHE CE1 C 131.379 0.300 1 237 26 26 PHE CE2 C 131.379 0.300 1 238 26 26 PHE CZ C 130.141 0.300 1 239 26 26 PHE N N 129.403 0.300 1 240 27 27 LEU H H 9.023 0.030 1 241 27 27 LEU HA H 4.489 0.030 1 242 27 27 LEU HB2 H 1.203 0.030 2 243 27 27 LEU HB3 H 1.639 0.030 2 244 27 27 LEU HD1 H 0.764 0.030 1 245 27 27 LEU HD2 H 0.793 0.030 1 246 27 27 LEU HG H 1.536 0.030 1 247 27 27 LEU C C 173.770 0.300 1 248 27 27 LEU CA C 52.974 0.300 1 249 27 27 LEU CB C 42.505 0.300 1 250 27 27 LEU CD1 C 26.414 0.300 2 251 27 27 LEU CD2 C 24.290 0.300 2 252 27 27 LEU CG C 26.592 0.300 1 253 27 27 LEU N N 130.011 0.300 1 254 28 28 ASP H H 8.085 0.030 1 255 28 28 ASP HA H 4.322 0.030 1 256 28 28 ASP HB2 H 2.562 0.030 2 257 28 28 ASP HB3 H 2.760 0.030 2 258 28 28 ASP C C 175.313 0.300 1 259 28 28 ASP CA C 53.583 0.300 1 260 28 28 ASP CB C 41.964 0.300 1 261 28 28 ASP N N 120.140 0.300 1 262 29 29 LYS H H 8.087 0.030 1 263 29 29 LYS HA H 3.885 0.030 1 264 29 29 LYS HB2 H 1.404 0.030 2 265 29 29 LYS HB3 H 1.545 0.030 2 266 29 29 LYS HD2 H 1.309 0.030 2 267 29 29 LYS HD3 H 1.352 0.030 2 268 29 29 LYS HE2 H 2.707 0.030 1 269 29 29 LYS HE3 H 2.707 0.030 1 270 29 29 LYS HG2 H 0.834 0.030 2 271 29 29 LYS HG3 H 0.977 0.030 2 272 29 29 LYS C C 174.831 0.300 1 273 29 29 LYS CA C 56.421 0.300 1 274 29 29 LYS CB C 31.782 0.300 1 275 29 29 LYS CD C 29.058 0.300 1 276 29 29 LYS CE C 42.046 0.300 1 277 29 29 LYS CG C 24.701 0.300 1 278 29 29 LYS N N 118.016 0.300 1 279 30 30 VAL H H 8.885 0.030 1 280 30 30 VAL HA H 3.964 0.030 1 281 30 30 VAL HB H 1.562 0.030 1 282 30 30 VAL HG1 H 0.768 0.030 1 283 30 30 VAL HG2 H 0.592 0.030 1 284 30 30 VAL C C 175.878 0.300 1 285 30 30 VAL CA C 61.991 0.300 1 286 30 30 VAL CB C 33.019 0.300 1 287 30 30 VAL CG1 C 22.119 0.300 2 288 30 30 VAL CG2 C 23.094 0.300 2 289 30 30 VAL N N 124.947 0.300 1 290 31 31 GLU H H 8.969 0.030 1 291 31 31 GLU HA H 4.395 0.030 1 292 31 31 GLU HB2 H 1.518 0.030 2 293 31 31 GLU HB3 H 1.579 0.030 2 294 31 31 GLU HG2 H 2.382 0.030 1 295 31 31 GLU HG3 H 2.382 0.030 1 296 31 31 GLU C C 175.527 0.300 1 297 31 31 GLU CA C 55.387 0.300 1 298 31 31 GLU CB C 28.167 0.300 1 299 31 31 GLU CG C 36.262 0.300 1 300 31 31 GLU N N 127.832 0.300 1 301 32 32 PRO HA H 3.935 0.030 1 302 32 32 PRO HB2 H 1.922 0.030 2 303 32 32 PRO HB3 H 2.317 0.030 2 304 32 32 PRO HD2 H 3.906 0.030 2 305 32 32 PRO HD3 H 3.832 0.030 2 306 32 32 PRO HG2 H 2.140 0.030 2 307 32 32 PRO HG3 H 1.945 0.030 2 308 32 32 PRO C C 175.147 0.300 1 309 32 32 PRO CA C 64.889 0.300 1 310 32 32 PRO CB C 32.271 0.300 1 311 32 32 PRO CD C 50.434 0.300 1 312 32 32 PRO CG C 28.154 0.300 1 313 33 33 HIS H H 6.894 0.030 1 314 33 33 HIS HA H 4.471 0.030 1 315 33 33 HIS HB2 H 2.913 0.030 2 316 33 33 HIS HB3 H 3.338 0.030 2 317 33 33 HIS HD2 H 6.999 0.030 1 318 33 33 HIS HE1 H 7.824 0.030 1 319 33 33 HIS C C 174.825 0.300 1 320 33 33 HIS CA C 54.777 0.300 1 321 33 33 HIS CB C 29.475 0.300 1 322 33 33 HIS CD2 C 118.735 0.300 1 323 33 33 HIS CE1 C 139.035 0.300 1 324 33 33 HIS N N 107.897 0.300 1 325 34 34 ALA H H 7.555 0.030 1 326 34 34 ALA HA H 4.266 0.030 1 327 34 34 ALA HB H 1.240 0.030 1 328 34 34 ALA C C 176.600 0.300 1 329 34 34 ALA CA C 53.125 0.300 1 330 34 34 ALA CB C 19.111 0.300 1 331 34 34 ALA N N 126.139 0.300 1 332 35 35 THR H H 7.893 0.030 1 333 35 35 THR HA H 5.395 0.030 1 334 35 35 THR HB H 4.972 0.030 1 335 35 35 THR HG2 H 1.295 0.030 1 336 35 35 THR C C 177.107 0.300 1 337 35 35 THR CA C 58.788 0.300 1 338 35 35 THR CB C 72.104 0.300 1 339 35 35 THR CG2 C 22.235 0.300 1 340 35 35 THR N N 109.314 0.300 1 341 36 36 ILE H H 8.428 0.030 1 342 36 36 ILE HA H 3.772 0.030 1 343 36 36 ILE HB H 2.768 0.030 1 344 36 36 ILE HD1 H 0.486 0.030 1 345 36 36 ILE HG12 H 1.384 0.030 2 346 36 36 ILE HG13 H 1.540 0.030 2 347 36 36 ILE HG2 H 0.715 0.030 1 348 36 36 ILE C C 178.524 0.300 1 349 36 36 ILE CA C 61.291 0.300 1 350 36 36 ILE CB C 33.701 0.300 1 351 36 36 ILE CD1 C 8.506 0.300 1 352 36 36 ILE CG1 C 27.578 0.300 1 353 36 36 ILE CG2 C 17.549 0.300 1 354 36 36 ILE N N 121.944 0.300 1 355 37 37 ALA H H 8.877 0.030 1 356 37 37 ALA HA H 3.905 0.030 1 357 37 37 ALA HB H 1.428 0.030 1 358 37 37 ALA C C 180.412 0.300 1 359 37 37 ALA CA C 55.972 0.300 1 360 37 37 ALA CB C 18.432 0.300 1 361 37 37 ALA N N 122.703 0.300 1 362 38 38 GLU H H 7.755 0.030 1 363 38 38 GLU HA H 4.050 0.030 1 364 38 38 GLU HB2 H 2.073 0.030 2 365 38 38 GLU HB3 H 2.470 0.030 2 366 38 38 GLU HG2 H 2.303 0.030 2 367 38 38 GLU HG3 H 2.364 0.030 2 368 38 38 GLU C C 179.900 0.300 1 369 38 38 GLU CA C 59.514 0.300 1 370 38 38 GLU CB C 29.208 0.300 1 371 38 38 GLU CG C 37.279 0.300 1 372 38 38 GLU N N 118.974 0.300 1 373 39 39 ILE H H 8.200 0.030 1 374 39 39 ILE HA H 3.555 0.030 1 375 39 39 ILE HB H 1.982 0.030 1 376 39 39 ILE HD1 H 0.610 0.030 1 377 39 39 ILE HG12 H 1.026 0.030 2 378 39 39 ILE HG13 H 1.555 0.030 2 379 39 39 ILE HG2 H 0.653 0.030 1 380 39 39 ILE C C 177.653 0.300 1 381 39 39 ILE CA C 65.263 0.300 1 382 39 39 ILE CB C 36.791 0.300 1 383 39 39 ILE CD1 C 12.863 0.300 1 384 39 39 ILE CG1 C 29.222 0.300 1 385 39 39 ILE CG2 C 17.138 0.300 1 386 39 39 ILE N N 122.525 0.300 1 387 40 40 LYS H H 8.940 0.030 1 388 40 40 LYS HA H 4.461 0.030 1 389 40 40 LYS HB2 H 2.084 0.030 2 390 40 40 LYS HB3 H 1.572 0.030 2 391 40 40 LYS HD2 H 1.666 0.030 1 392 40 40 LYS HD3 H 1.666 0.030 1 393 40 40 LYS HE2 H 2.699 0.030 2 394 40 40 LYS HE3 H 2.773 0.030 2 395 40 40 LYS HG2 H 1.643 0.030 2 396 40 40 LYS HG3 H 1.464 0.030 2 397 40 40 LYS C C 180.256 0.300 1 398 40 40 LYS CA C 59.919 0.300 1 399 40 40 LYS CB C 33.917 0.300 1 400 40 40 LYS CD C 30.846 0.300 1 401 40 40 LYS CE C 42.321 0.300 1 402 40 40 LYS CG C 26.179 0.300 1 403 40 40 LYS N N 119.755 0.300 1 404 41 41 ASN H H 7.712 0.030 1 405 41 41 ASN HA H 4.491 0.030 1 406 41 41 ASN HB2 H 2.837 0.030 2 407 41 41 ASN HB3 H 2.951 0.030 2 408 41 41 ASN HD21 H 7.700 0.030 2 409 41 41 ASN HD22 H 6.938 0.030 2 410 41 41 ASN C C 178.280 0.300 1 411 41 41 ASN CA C 56.415 0.300 1 412 41 41 ASN CB C 38.396 0.300 1 413 41 41 ASN N N 117.316 0.300 1 414 41 41 ASN ND2 N 112.843 0.300 1 415 42 42 LEU H H 8.078 0.030 1 416 42 42 LEU HA H 4.099 0.030 1 417 42 42 LEU HB2 H 1.453 0.030 2 418 42 42 LEU HB3 H 2.110 0.030 2 419 42 42 LEU HD1 H 0.907 0.030 1 420 42 42 LEU HD2 H 0.893 0.030 1 421 42 42 LEU HG H 1.911 0.030 1 422 42 42 LEU C C 180.118 0.300 1 423 42 42 LEU CA C 58.068 0.300 1 424 42 42 LEU CB C 42.241 0.300 1 425 42 42 LEU CD1 C 25.441 0.300 2 426 42 42 LEU CD2 C 22.427 0.300 2 427 42 42 LEU CG C 27.016 0.300 1 428 42 42 LEU N N 121.743 0.300 1 429 43 43 PHE H H 8.745 0.030 1 430 43 43 PHE HA H 4.567 0.030 1 431 43 43 PHE HB2 H 2.972 0.030 2 432 43 43 PHE HB3 H 3.517 0.030 2 433 43 43 PHE HD1 H 7.146 0.030 1 434 43 43 PHE HD2 H 7.146 0.030 1 435 43 43 PHE HE1 H 6.258 0.030 1 436 43 43 PHE HE2 H 6.258 0.030 1 437 43 43 PHE HZ H 5.816 0.030 1 438 43 43 PHE C C 178.142 0.300 1 439 43 43 PHE CA C 60.221 0.300 1 440 43 43 PHE CB C 38.861 0.300 1 441 43 43 PHE CD1 C 131.077 0.300 1 442 43 43 PHE CD2 C 131.077 0.300 1 443 43 43 PHE CE1 C 130.017 0.300 1 444 43 43 PHE CE2 C 130.017 0.300 1 445 43 43 PHE CZ C 128.779 0.300 1 446 43 43 PHE N N 122.868 0.300 1 447 44 44 THR H H 8.395 0.030 1 448 44 44 THR HA H 3.858 0.030 1 449 44 44 THR HB H 4.173 0.030 1 450 44 44 THR HG2 H 1.327 0.030 1 451 44 44 THR C C 175.318 0.300 1 452 44 44 THR CA C 65.527 0.300 1 453 44 44 THR CB C 69.340 0.300 1 454 44 44 THR CG2 C 22.481 0.300 1 455 44 44 THR N N 115.761 0.300 1 456 45 45 LYS H H 7.420 0.030 1 457 45 45 LYS HA H 3.988 0.030 1 458 45 45 LYS HB2 H 1.920 0.030 2 459 45 45 LYS HB3 H 2.009 0.030 2 460 45 45 LYS HD2 H 1.714 0.030 1 461 45 45 LYS HD3 H 1.714 0.030 1 462 45 45 LYS HE2 H 2.952 0.030 1 463 45 45 LYS HE3 H 2.952 0.030 1 464 45 45 LYS HG2 H 1.495 0.030 2 465 45 45 LYS HG3 H 1.697 0.030 2 466 45 45 LYS C C 178.488 0.300 1 467 45 45 LYS CA C 59.175 0.300 1 468 45 45 LYS CB C 31.935 0.300 1 469 45 45 LYS CD C 29.140 0.300 1 470 45 45 LYS CE C 42.211 0.300 1 471 45 45 LYS CG C 25.194 0.300 1 472 45 45 LYS N N 118.907 0.300 1 473 46 46 THR H H 7.140 0.030 1 474 46 46 THR HA H 4.137 0.030 1 475 46 46 THR HB H 4.104 0.030 1 476 46 46 THR HG2 H 1.030 0.030 1 477 46 46 THR C C 173.740 0.300 1 478 46 46 THR CA C 63.255 0.300 1 479 46 46 THR CB C 69.761 0.300 1 480 46 46 THR CG2 C 21.988 0.300 1 481 46 46 THR N N 108.631 0.300 1 482 47 47 HIS H H 7.609 0.030 1 483 47 47 HIS HA H 4.722 0.030 1 484 47 47 HIS HB2 H 2.330 0.030 2 485 47 47 HIS HB3 H 2.518 0.030 2 486 47 47 HIS HD2 H 6.419 0.030 1 487 47 47 HIS HE1 H 8.001 0.030 1 488 47 47 HIS C C 172.166 0.300 1 489 47 47 HIS CA C 54.005 0.300 1 490 47 47 HIS CB C 30.635 0.300 1 491 47 47 HIS CE1 C 137.627 0.300 1 492 47 47 HIS N N 120.552 0.300 1 493 48 48 PRO HA H 4.469 0.030 1 494 48 48 PRO HB2 H 1.872 0.030 2 495 48 48 PRO HB3 H 2.302 0.030 2 496 48 48 PRO HD2 H 3.209 0.030 2 497 48 48 PRO HD3 H 3.522 0.030 2 498 48 48 PRO HG2 H 1.856 0.030 2 499 48 48 PRO HG3 H 1.900 0.030 2 500 48 48 PRO C C 177.620 0.300 1 501 48 48 PRO CA C 64.522 0.300 1 502 48 48 PRO CB C 31.689 0.300 1 503 48 48 PRO CD C 50.349 0.300 1 504 48 48 PRO CG C 27.003 0.300 1 505 49 49 GLN H H 9.057 0.030 1 506 49 49 GLN HA H 4.150 0.030 1 507 49 49 GLN HB2 H 1.707 0.030 1 508 49 49 GLN HB3 H 1.707 0.030 1 509 49 49 GLN HE21 H 6.772 0.030 2 510 49 49 GLN HE22 H 6.395 0.030 2 511 49 49 GLN HG2 H 1.218 0.030 2 512 49 49 GLN HG3 H 1.744 0.030 2 513 49 49 GLN C C 176.130 0.300 1 514 49 49 GLN CA C 56.713 0.300 1 515 49 49 GLN CB C 26.921 0.300 1 516 49 49 GLN CG C 31.807 0.300 1 517 49 49 GLN N N 117.234 0.300 1 518 49 49 GLN NE2 N 111.235 0.300 1 519 50 50 TRP H H 7.842 0.030 1 520 50 50 TRP HA H 5.091 0.030 1 521 50 50 TRP HB2 H 2.959 0.030 2 522 50 50 TRP HB3 H 3.127 0.030 2 523 50 50 TRP HD1 H 6.927 0.030 1 524 50 50 TRP HE1 H 10.270 0.030 1 525 50 50 TRP HE3 H 7.135 0.030 1 526 50 50 TRP HH2 H 7.177 0.030 1 527 50 50 TRP HZ2 H 7.531 0.030 1 528 50 50 TRP HZ3 H 6.589 0.030 1 529 50 50 TRP C C 175.073 0.300 1 530 50 50 TRP CA C 54.186 0.300 1 531 50 50 TRP CB C 28.304 0.300 1 532 50 50 TRP CD1 C 125.588 0.300 1 533 50 50 TRP CE3 C 121.480 0.300 1 534 50 50 TRP CH2 C 124.595 0.300 1 535 50 50 TRP CZ2 C 114.511 0.300 1 536 50 50 TRP CZ3 C 121.545 0.300 1 537 50 50 TRP N N 123.440 0.300 1 538 50 50 TRP NE1 N 128.887 0.300 1 539 51 51 TYR H H 7.440 0.030 1 540 51 51 TYR HA H 4.825 0.030 1 541 51 51 TYR HB2 H 3.151 0.030 2 542 51 51 TYR HB3 H 3.207 0.030 2 543 51 51 TYR HD1 H 7.226 0.030 1 544 51 51 TYR HD2 H 7.226 0.030 1 545 51 51 TYR HE1 H 6.928 0.030 1 546 51 51 TYR HE2 H 6.928 0.030 1 547 51 51 TYR C C 175.073 0.300 1 548 51 51 TYR CA C 55.915 0.300 1 549 51 51 TYR CB C 36.178 0.300 1 550 51 51 TYR CD1 C 133.404 0.300 1 551 51 51 TYR CD2 C 133.404 0.300 1 552 51 51 TYR CE1 C 118.766 0.300 1 553 51 51 TYR CE2 C 118.766 0.300 1 554 51 51 TYR N N 122.025 0.300 1 555 52 52 PRO HA H 4.230 0.030 1 556 52 52 PRO HB2 H 2.063 0.030 2 557 52 52 PRO HB3 H 2.327 0.030 2 558 52 52 PRO HD2 H 3.853 0.030 2 559 52 52 PRO HD3 H 4.116 0.030 2 560 52 52 PRO HG2 H 1.752 0.030 2 561 52 52 PRO HG3 H 2.259 0.030 2 562 52 52 PRO C C 178.113 0.300 1 563 52 52 PRO CA C 67.302 0.300 1 564 52 52 PRO CB C 32.262 0.300 1 565 52 52 PRO CD C 50.514 0.300 1 566 52 52 PRO CG C 27.825 0.300 1 567 53 53 ALA H H 8.453 0.030 1 568 53 53 ALA HA H 4.293 0.030 1 569 53 53 ALA HB H 1.561 0.030 1 570 53 53 ALA C C 178.553 0.300 1 571 53 53 ALA CA C 54.250 0.300 1 572 53 53 ALA CB C 18.984 0.300 1 573 53 53 ALA N N 117.413 0.300 1 574 54 54 ARG H H 8.194 0.030 1 575 54 54 ARG HA H 4.523 0.030 1 576 54 54 ARG HB2 H 1.862 0.030 2 577 54 54 ARG HB3 H 2.278 0.030 2 578 54 54 ARG HD2 H 3.193 0.030 2 579 54 54 ARG HD3 H 3.243 0.030 2 580 54 54 ARG HG2 H 1.620 0.030 2 581 54 54 ARG HG3 H 1.535 0.030 2 582 54 54 ARG C C 174.814 0.300 1 583 54 54 ARG CA C 55.509 0.300 1 584 54 54 ARG CB C 31.045 0.300 1 585 54 54 ARG CD C 43.526 0.300 1 586 54 54 ARG CG C 26.921 0.300 1 587 54 54 ARG N N 115.324 0.300 1 588 55 55 GLN H H 7.590 0.030 1 589 55 55 GLN HA H 4.417 0.030 1 590 55 55 GLN HB2 H 1.991 0.030 1 591 55 55 GLN HB3 H 1.991 0.030 1 592 55 55 GLN HE21 H 6.735 0.030 1 593 55 55 GLN HE22 H 6.735 0.030 1 594 55 55 GLN HG2 H 2.534 0.030 2 595 55 55 GLN HG3 H 2.069 0.030 2 596 55 55 GLN C C 175.775 0.300 1 597 55 55 GLN CA C 55.728 0.300 1 598 55 55 GLN CB C 31.442 0.300 1 599 55 55 GLN CG C 32.922 0.300 1 600 55 55 GLN N N 117.125 0.300 1 601 55 55 GLN NE2 N 107.035 0.300 1 602 56 56 SER H H 7.853 0.030 1 603 56 56 SER HA H 4.626 0.030 1 604 56 56 SER HB2 H 3.622 0.030 2 605 56 56 SER HB3 H 3.794 0.030 2 606 56 56 SER C C 173.349 0.300 1 607 56 56 SER CA C 56.819 0.300 1 608 56 56 SER CB C 64.160 0.300 1 609 56 56 SER N N 116.621 0.300 1 610 57 57 LEU H H 8.736 0.030 1 611 57 57 LEU HA H 5.439 0.030 1 612 57 57 LEU HB2 H 1.100 0.030 2 613 57 57 LEU HB3 H 1.602 0.030 2 614 57 57 LEU HD1 H 0.755 0.030 1 615 57 57 LEU HD2 H 0.755 0.030 1 616 57 57 LEU HG H 1.382 0.030 1 617 57 57 LEU C C 175.883 0.300 1 618 57 57 LEU CA C 53.100 0.300 1 619 57 57 LEU CB C 44.939 0.300 1 620 57 57 LEU CD1 C 26.674 0.300 2 621 57 57 LEU CD2 C 23.632 0.300 2 622 57 57 LEU CG C 27.351 0.300 1 623 57 57 LEU N N 124.665 0.300 1 624 58 58 ARG H H 8.885 0.030 1 625 58 58 ARG HA H 4.789 0.030 1 626 58 58 ARG HB2 H 1.308 0.030 2 627 58 58 ARG HB3 H 2.037 0.030 2 628 58 58 ARG HD2 H 3.043 0.030 2 629 58 58 ARG HD3 H 2.546 0.030 2 630 58 58 ARG HE H 6.916 0.030 1 631 58 58 ARG HG2 H 1.394 0.030 2 632 58 58 ARG HG3 H 1.345 0.030 2 633 58 58 ARG C C 176.380 0.300 1 634 58 58 ARG CA C 54.385 0.300 1 635 58 58 ARG CB C 36.082 0.300 1 636 58 58 ARG CD C 43.855 0.300 1 637 58 58 ARG CG C 27.351 0.300 1 638 58 58 ARG N N 118.421 0.300 1 639 58 58 ARG NE N 85.665 0.300 1 640 59 59 LEU H H 9.561 0.030 1 641 59 59 LEU HA H 4.588 0.030 1 642 59 59 LEU HB2 H 1.794 0.030 2 643 59 59 LEU HB3 H 1.749 0.030 2 644 59 59 LEU HD1 H 1.016 0.030 1 645 59 59 LEU HD2 H 0.888 0.030 1 646 59 59 LEU HG H 1.792 0.030 1 647 59 59 LEU C C 176.180 0.300 1 648 59 59 LEU CA C 56.010 0.300 1 649 59 59 LEU CB C 42.293 0.300 1 650 59 59 LEU CD1 C 25.731 0.300 2 651 59 59 LEU CD2 C 23.386 0.300 2 652 59 59 LEU CG C 27.117 0.300 1 653 59 59 LEU N N 120.105 0.300 1 654 60 60 ASP H H 7.441 0.030 1 655 60 60 ASP HA H 4.760 0.030 1 656 60 60 ASP HB2 H 2.390 0.030 2 657 60 60 ASP HB3 H 2.549 0.030 2 658 60 60 ASP C C 174.384 0.300 1 659 60 60 ASP CA C 50.980 0.300 1 660 60 60 ASP CB C 44.513 0.300 1 661 60 60 ASP N N 117.420 0.300 1 662 61 61 PRO HA H 3.568 0.030 1 663 61 61 PRO HB2 H 1.735 0.030 2 664 61 61 PRO HB3 H 2.173 0.030 2 665 61 61 PRO HD2 H 3.351 0.030 2 666 61 61 PRO HD3 H 2.241 0.030 2 667 61 61 PRO HG2 H 0.974 0.030 2 668 61 61 PRO HG3 H 1.681 0.030 2 669 61 61 PRO C C 176.654 0.300 1 670 61 61 PRO CA C 66.090 0.300 1 671 61 61 PRO CB C 32.510 0.300 1 672 61 61 PRO CD C 50.185 0.300 1 673 61 61 PRO CG C 27.203 0.300 1 674 62 62 LYS H H 8.294 0.030 1 675 62 62 LYS HA H 4.377 0.030 1 676 62 62 LYS HB2 H 1.555 0.030 2 677 62 62 LYS HB3 H 1.967 0.030 2 678 62 62 LYS HD2 H 1.594 0.030 2 679 62 62 LYS HE2 H 2.935 0.030 2 680 62 62 LYS HG2 H 1.270 0.030 2 681 62 62 LYS C C 176.827 0.300 1 682 62 62 LYS CA C 55.096 0.300 1 683 62 62 LYS CB C 32.183 0.300 1 684 62 62 LYS CD C 29.140 0.300 1 685 62 62 LYS CE C 42.125 0.300 1 686 62 62 LYS CG C 24.948 0.300 1 687 62 62 LYS N N 114.970 0.300 1 688 63 63 GLY H H 7.788 0.030 1 689 63 63 GLY HA2 H 3.777 0.030 2 690 63 63 GLY HA3 H 4.259 0.030 2 691 63 63 GLY C C 172.801 0.300 1 692 63 63 GLY CA C 44.309 0.300 1 693 63 63 GLY N N 108.857 0.300 1 694 64 64 LYS H H 8.169 0.030 1 695 64 64 LYS HA H 4.251 0.030 1 696 64 64 LYS HB2 H 1.730 0.030 2 697 64 64 LYS HB3 H 1.824 0.030 2 698 64 64 LYS HE2 H 3.004 0.030 2 699 64 64 LYS HG2 H 1.493 0.030 1 700 64 64 LYS HG3 H 1.493 0.030 1 701 64 64 LYS C C 177.181 0.300 1 702 64 64 LYS CA C 55.791 0.300 1 703 64 64 LYS CB C 33.446 0.300 1 704 64 64 LYS CD C 29.140 0.300 1 705 64 64 LYS CE C 42.211 0.300 1 706 64 64 LYS CG C 24.865 0.300 1 707 64 64 LYS N N 117.574 0.300 1 708 65 65 SER H H 8.482 0.030 1 709 65 65 SER HA H 4.249 0.030 1 710 65 65 SER HB2 H 3.802 0.030 2 711 65 65 SER HB3 H 3.990 0.030 2 712 65 65 SER C C 175.351 0.300 1 713 65 65 SER CA C 59.281 0.300 1 714 65 65 SER CB C 63.502 0.300 1 715 65 65 SER N N 116.476 0.300 1 716 66 66 LEU H H 8.974 0.030 1 717 66 66 LEU HA H 4.340 0.030 1 718 66 66 LEU HB2 H 1.525 0.030 2 719 66 66 LEU HB3 H 1.707 0.030 2 720 66 66 LEU HD1 H 0.712 0.030 1 721 66 66 LEU HD2 H 0.994 0.030 1 722 66 66 LEU HG H 1.894 0.030 1 723 66 66 LEU C C 177.259 0.300 1 724 66 66 LEU CA C 54.967 0.300 1 725 66 66 LEU CB C 42.994 0.300 1 726 66 66 LEU CD1 C 26.345 0.300 2 727 66 66 LEU CD2 C 22.896 0.300 2 728 66 66 LEU CG C 27.821 0.300 1 729 66 66 LEU N N 126.168 0.300 1 730 67 67 LYS H H 8.912 0.030 1 731 67 67 LYS HA H 4.351 0.030 1 732 67 67 LYS HB2 H 1.672 0.030 2 733 67 67 LYS HB3 H 2.003 0.030 2 734 67 67 LYS HD2 H 1.555 0.030 2 735 67 67 LYS HE2 H 3.030 0.030 2 736 67 67 LYS HG2 H 1.583 0.030 2 737 67 67 LYS HG3 H 1.493 0.030 2 738 67 67 LYS C C 177.633 0.300 1 739 67 67 LYS CA C 55.383 0.300 1 740 67 67 LYS CB C 32.809 0.300 1 741 67 67 LYS CD C 28.976 0.300 1 742 67 67 LYS CE C 42.293 0.300 1 743 67 67 LYS CG C 25.006 0.300 1 744 67 67 LYS N N 122.382 0.300 1 745 68 68 ASP H H 8.722 0.030 1 746 68 68 ASP HA H 4.234 0.030 1 747 68 68 ASP HB2 H 2.608 0.030 1 748 68 68 ASP HB3 H 2.608 0.030 1 749 68 68 ASP C C 177.475 0.300 1 750 68 68 ASP CA C 57.487 0.300 1 751 68 68 ASP CB C 40.567 0.300 1 752 68 68 ASP N N 122.629 0.300 1 753 69 69 GLU H H 8.600 0.030 1 754 69 69 GLU HA H 4.294 0.030 1 755 69 69 GLU HB2 H 2.098 0.030 2 756 69 69 GLU HB3 H 2.053 0.030 2 757 69 69 GLU HG2 H 2.251 0.030 2 758 69 69 GLU HG3 H 2.298 0.030 2 759 69 69 GLU C C 177.285 0.300 1 760 69 69 GLU CA C 56.657 0.300 1 761 69 69 GLU CB C 28.890 0.300 1 762 69 69 GLU CG C 35.881 0.300 1 763 69 69 GLU N N 112.895 0.300 1 764 70 70 ASP H H 7.800 0.030 1 765 70 70 ASP HA H 4.530 0.030 1 766 70 70 ASP HB2 H 2.312 0.030 2 767 70 70 ASP HB3 H 3.055 0.030 2 768 70 70 ASP C C 174.649 0.300 1 769 70 70 ASP CA C 56.395 0.300 1 770 70 70 ASP CB C 41.140 0.300 1 771 70 70 ASP N N 122.993 0.300 1 772 71 71 VAL H H 7.879 0.030 1 773 71 71 VAL HA H 4.397 0.030 1 774 71 71 VAL HB H 1.748 0.030 1 775 71 71 VAL HG2 H 1.020 0.030 1 776 71 71 VAL C C 177.387 0.300 1 777 71 71 VAL CA C 60.763 0.300 1 778 71 71 VAL CB C 34.481 0.300 1 779 71 71 VAL CG2 C 21.723 0.300 2 780 71 71 VAL N N 119.319 0.300 1 781 72 72 LEU H H 8.513 0.030 1 782 72 72 LEU HA H 3.652 0.030 1 783 72 72 LEU HB2 H 1.147 0.030 2 784 72 72 LEU HB3 H 1.281 0.030 2 785 72 72 LEU HD1 H 0.335 0.030 1 786 72 72 LEU HD2 H 0.450 0.030 1 787 72 72 LEU HG H 0.873 0.030 1 788 72 72 LEU C C 178.481 0.300 1 789 72 72 LEU CA C 59.306 0.300 1 790 72 72 LEU CB C 41.058 0.300 1 791 72 72 LEU CD1 C 25.475 0.300 2 792 72 72 LEU CD2 C 23.797 0.300 2 793 72 72 LEU CG C 26.179 0.300 1 794 72 72 LEU N N 127.424 0.300 1 795 73 73 GLN H H 7.806 0.030 1 796 73 73 GLN HA H 4.378 0.030 1 797 73 73 GLN HB2 H 1.930 0.030 2 798 73 73 GLN HB3 H 2.253 0.030 2 799 73 73 GLN HE21 H 6.848 0.030 2 800 73 73 GLN HE22 H 7.164 0.030 2 801 73 73 GLN HG2 H 2.140 0.030 2 802 73 73 GLN HG3 H 2.239 0.030 2 803 73 73 GLN C C 176.429 0.300 1 804 73 73 GLN CA C 57.170 0.300 1 805 73 73 GLN CB C 27.825 0.300 1 806 73 73 GLN CG C 32.839 0.300 1 807 73 73 GLN N N 110.087 0.300 1 808 73 73 GLN NE2 N 109.967 0.300 1 809 74 74 LYS H H 7.687 0.030 1 810 74 74 LYS HA H 4.422 0.030 1 811 74 74 LYS HB2 H 1.936 0.030 2 812 74 74 LYS HB3 H 2.062 0.030 2 813 74 74 LYS HD2 H 1.697 0.030 2 814 74 74 LYS HE2 H 3.004 0.030 2 815 74 74 LYS HG2 H 1.428 0.030 2 816 74 74 LYS HG3 H 1.341 0.030 2 817 74 74 LYS C C 176.937 0.300 1 818 74 74 LYS CA C 55.763 0.300 1 819 74 74 LYS CB C 32.428 0.300 1 820 74 74 LYS CD C 28.811 0.300 1 821 74 74 LYS CE C 42.211 0.300 1 822 74 74 LYS CG C 25.596 0.300 1 823 74 74 LYS N N 117.316 0.300 1 824 75 75 LEU H H 7.786 0.030 1 825 75 75 LEU HA H 4.674 0.030 1 826 75 75 LEU HB2 H 1.198 0.030 2 827 75 75 LEU HB3 H 2.158 0.030 2 828 75 75 LEU HD1 H 0.774 0.030 1 829 75 75 LEU HD2 H 0.862 0.030 1 830 75 75 LEU HG H 2.030 0.030 1 831 75 75 LEU C C 176.526 0.300 1 832 75 75 LEU CA C 52.668 0.300 1 833 75 75 LEU CB C 42.540 0.300 1 834 75 75 LEU CD1 C 25.944 0.300 2 835 75 75 LEU CD2 C 18.909 0.300 2 836 75 75 LEU CG C 26.179 0.300 1 837 75 75 LEU N N 122.393 0.300 1 838 76 76 PRO HA H 4.897 0.030 1 839 76 76 PRO HB2 H 1.923 0.030 2 840 76 76 PRO HB3 H 2.391 0.030 2 841 76 76 PRO HD2 H 3.489 0.030 2 842 76 76 PRO HD3 H 3.740 0.030 2 843 76 76 PRO HG2 H 1.998 0.030 2 844 76 76 PRO HG3 H 2.148 0.030 2 845 76 76 PRO C C 175.165 0.300 1 846 76 76 PRO CA C 62.552 0.300 1 847 76 76 PRO CB C 27.821 0.300 1 848 76 76 PRO CD C 49.938 0.300 1 849 76 76 PRO CG C 27.821 0.300 1 850 77 77 VAL H H 8.317 0.030 1 851 77 77 VAL HA H 4.718 0.030 1 852 77 77 VAL HB H 2.326 0.030 1 853 77 77 VAL HG1 H 0.893 0.030 1 854 77 77 VAL HG2 H 0.850 0.030 1 855 77 77 VAL C C 176.466 0.300 1 856 77 77 VAL CA C 59.175 0.300 1 857 77 77 VAL CB C 35.141 0.300 1 858 77 77 VAL CG1 C 22.427 0.300 2 859 77 77 VAL CG2 C 22.399 0.300 2 860 77 77 VAL N N 116.178 0.300 1 861 78 78 GLY H H 8.502 0.030 1 862 78 78 GLY HA2 H 3.833 0.030 2 863 78 78 GLY HA3 H 4.360 0.030 2 864 78 78 GLY C C 171.533 0.300 1 865 78 78 GLY CA C 43.931 0.300 1 866 78 78 GLY N N 111.345 0.300 1 867 79 79 THR H H 7.652 0.030 1 868 79 79 THR HA H 3.533 0.030 1 869 79 79 THR HB H 4.093 0.030 1 870 79 79 THR HG2 H 0.909 0.030 1 871 79 79 THR C C 176.200 0.300 1 872 79 79 THR CA C 64.627 0.300 1 873 79 79 THR CB C 68.456 0.300 1 874 79 79 THR CG2 C 22.070 0.300 1 875 79 79 THR N N 106.642 0.300 1 876 80 80 THR H H 7.466 0.030 1 877 80 80 THR HA H 4.810 0.030 1 878 80 80 THR HB H 3.988 0.030 1 879 80 80 THR HG2 H 1.170 0.030 1 880 80 80 THR C C 173.617 0.300 1 881 80 80 THR CA C 62.055 0.300 1 882 80 80 THR CB C 69.154 0.300 1 883 80 80 THR CG2 C 21.070 0.300 1 884 80 80 THR N N 115.609 0.300 1 885 81 81 ALA H H 9.121 0.030 1 886 81 81 ALA HA H 4.594 0.030 1 887 81 81 ALA HB H 1.385 0.030 1 888 81 81 ALA C C 175.436 0.300 1 889 81 81 ALA CA C 51.185 0.300 1 890 81 81 ALA CB C 20.674 0.300 1 891 81 81 ALA N N 131.305 0.300 1 892 82 82 THR H H 8.400 0.030 1 893 82 82 THR HA H 4.911 0.030 1 894 82 82 THR HB H 3.790 0.030 1 895 82 82 THR HG2 H 0.781 0.030 1 896 82 82 THR C C 172.966 0.300 1 897 82 82 THR CA C 62.417 0.300 1 898 82 82 THR CB C 69.976 0.300 1 899 82 82 THR CG2 C 21.415 0.300 1 900 82 82 THR N N 120.722 0.300 1 901 83 83 LEU H H 8.696 0.030 1 902 83 83 LEU HA H 4.916 0.030 1 903 83 83 LEU HB2 H 1.181 0.030 2 904 83 83 LEU HB3 H 1.396 0.030 2 905 83 83 LEU HD1 H 0.560 0.030 1 906 83 83 LEU HD2 H 0.652 0.030 1 907 83 83 LEU C C 174.529 0.300 1 908 83 83 LEU CA C 51.971 0.300 1 909 83 83 LEU CB C 45.842 0.300 1 910 83 83 LEU CD1 C 26.263 0.300 2 911 83 83 LEU CD2 C 23.386 0.300 2 912 83 83 LEU N N 124.051 0.300 1 913 84 84 TYR H H 9.175 0.030 1 914 84 84 TYR HA H 5.283 0.030 1 915 84 84 TYR HB2 H 2.308 0.030 2 916 84 84 TYR HB3 H 2.406 0.030 2 917 84 84 TYR HD1 H 6.671 0.030 1 918 84 84 TYR HD2 H 6.671 0.030 1 919 84 84 TYR HE1 H 6.696 0.030 1 920 84 84 TYR HE2 H 6.696 0.030 1 921 84 84 TYR C C 175.459 0.300 1 922 84 84 TYR CA C 56.608 0.300 1 923 84 84 TYR CB C 40.813 0.300 1 924 84 84 TYR CD1 C 132.633 0.300 1 925 84 84 TYR CD2 C 132.633 0.300 1 926 84 84 TYR CE1 C 118.525 0.300 1 927 84 84 TYR CE2 C 118.525 0.300 1 928 84 84 TYR N N 116.907 0.300 1 929 85 85 PHE H H 9.117 0.030 1 930 85 85 PHE HA H 5.393 0.030 1 931 85 85 PHE HB2 H 2.466 0.030 2 932 85 85 PHE HB3 H 2.323 0.030 2 933 85 85 PHE HD1 H 6.635 0.030 1 934 85 85 PHE HD2 H 6.635 0.030 1 935 85 85 PHE HE1 H 6.386 0.030 1 936 85 85 PHE HE2 H 6.386 0.030 1 937 85 85 PHE HZ H 5.810 0.030 1 938 85 85 PHE C C 174.059 0.300 1 939 85 85 PHE CA C 56.185 0.300 1 940 85 85 PHE CB C 42.622 0.300 1 941 85 85 PHE CD1 C 131.271 0.300 1 942 85 85 PHE CD2 C 131.271 0.300 1 943 85 85 PHE CE1 C 130.413 0.300 1 944 85 85 PHE CE2 C 130.413 0.300 1 945 85 85 PHE CZ C 128.779 0.300 1 946 85 85 PHE N N 122.833 0.300 1 947 86 86 ARG H H 7.960 0.030 1 948 86 86 ARG HA H 3.745 0.030 1 949 86 86 ARG HB2 H 1.279 0.030 2 950 86 86 ARG HB3 H 1.492 0.030 2 951 86 86 ARG HD2 H 3.088 0.030 2 952 86 86 ARG HD3 H 3.032 0.030 2 953 86 86 ARG HG2 H 1.385 0.030 2 954 86 86 ARG HG3 H 1.429 0.030 2 955 86 86 ARG C C 172.092 0.300 1 956 86 86 ARG CA C 54.745 0.300 1 957 86 86 ARG CB C 33.678 0.300 1 958 86 86 ARG CD C 43.444 0.300 1 959 86 86 ARG CG C 26.838 0.300 1 960 86 86 ARG N N 128.225 0.300 1 961 87 87 ASP H H 8.135 0.030 1 962 87 87 ASP HA H 4.360 0.030 1 963 87 87 ASP HB2 H 2.160 0.030 2 964 87 87 ASP HB3 H 2.378 0.030 2 965 87 87 ASP C C 174.809 0.300 1 966 87 87 ASP CA C 53.116 0.300 1 967 87 87 ASP CB C 40.695 0.300 1 968 87 87 ASP N N 122.568 0.300 1 969 88 88 LEU H H 8.090 0.030 1 970 88 88 LEU HA H 4.068 0.030 1 971 88 88 LEU HB2 H 1.399 0.030 2 972 88 88 LEU HB3 H 1.504 0.030 2 973 88 88 LEU HD1 H 0.775 0.030 1 974 88 88 LEU HD2 H 0.742 0.030 1 975 88 88 LEU HG H 1.862 0.030 1 976 88 88 LEU C C 182.415 0.300 1 977 88 88 LEU CA C 56.436 0.300 1 978 88 88 LEU CB C 43.970 0.300 1 979 88 88 LEU CD1 C 25.475 0.300 2 980 88 88 LEU CD2 C 23.599 0.300 2 981 88 88 LEU N N 128.535 0.300 1 stop_ save_