data_7025 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Resonance Assignments of the VAP-A: OSBP Complex ; _BMRB_accession_number 7025 _BMRB_flat_file_name bmr7025.str _Entry_type original _Submission_date 2006-03-21 _Accession_date 2006-03-22 _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 Furuita Kyoko . . 2 Mishima Masaki . . 3 Kojima Chojiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 951 "13C chemical shifts" 652 "15N chemical shifts" 160 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-09 update BMRB 'complete entry citation' 2006-10-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N Resonance Assignments of the VAP-A:OSBP Complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17031525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Furuita Kyoko . . 2 Mishima Masaki . . 3 Kojima Chojiro . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 69 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VAP-A:OSBP Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'vesicle-associated membrane protein-associated protein-A' $VAP-A 'oxisterol-binding protein' $OSBP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-protein complex' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VAP-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'vesicle-associated membrane protein-associated protein-A' _Molecular_mass 14812.0 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GPLGSDHEQILVLDPPTDLK FKGPFTDVVTTNLKLRNPSD RKVCFKVKTTAPRRYCVRPN SGIIDPGSTVTVSVMLQPFD YDPNEKSKHKFMVQTIFAPP NTSDMEAVWKEAKPDELMDS KLRCVFEMPNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 PRO 3 0 LEU 4 1 GLY 5 2 SER 6 3 ASP 7 4 HIS 8 5 GLU 9 6 GLN 10 7 ILE 11 8 LEU 12 9 VAL 13 10 LEU 14 11 ASP 15 12 PRO 16 13 PRO 17 14 THR 18 15 ASP 19 16 LEU 20 17 LYS 21 18 PHE 22 19 LYS 23 20 GLY 24 21 PRO 25 22 PHE 26 23 THR 27 24 ASP 28 25 VAL 29 26 VAL 30 27 THR 31 28 THR 32 29 ASN 33 30 LEU 34 31 LYS 35 32 LEU 36 33 ARG 37 34 ASN 38 35 PRO 39 36 SER 40 37 ASP 41 38 ARG 42 39 LYS 43 40 VAL 44 41 CYS 45 42 PHE 46 43 LYS 47 44 VAL 48 45 LYS 49 46 THR 50 47 THR 51 48 ALA 52 49 PRO 53 50 ARG 54 51 ARG 55 52 TYR 56 53 CYS 57 54 VAL 58 55 ARG 59 56 PRO 60 57 ASN 61 58 SER 62 59 GLY 63 60 ILE 64 61 ILE 65 62 ASP 66 63 PRO 67 64 GLY 68 65 SER 69 66 THR 70 67 VAL 71 68 THR 72 69 VAL 73 70 SER 74 71 VAL 75 72 MET 76 73 LEU 77 74 GLN 78 75 PRO 79 76 PHE 80 77 ASP 81 78 TYR 82 79 ASP 83 80 PRO 84 81 ASN 85 82 GLU 86 83 LYS 87 84 SER 88 85 LYS 89 86 HIS 90 87 LYS 91 88 PHE 92 89 MET 93 90 VAL 94 91 GLN 95 92 THR 96 93 ILE 97 94 PHE 98 95 ALA 99 96 PRO 100 97 PRO 101 98 ASN 102 99 THR 103 100 SER 104 101 ASP 105 102 MET 106 103 GLU 107 104 ALA 108 105 VAL 109 106 TRP 110 107 LYS 111 108 GLU 112 109 ALA 113 110 LYS 114 111 PRO 115 112 ASP 116 113 GLU 117 114 LEU 118 115 MET 119 116 ASP 120 117 SER 121 118 LYS 122 119 LEU 123 120 ARG 124 121 CYS 125 122 VAL 126 123 PHE 127 124 GLU 128 125 MET 129 126 PRO 130 127 ASN 131 128 GLU 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 2RR3 "Solution Structure Of The Complex Between Human Vap-A Msp Domain And Human Osbp Ffat Motif" 97.92 47 100.00 100.00 1.52e-24 DBJ BAD90226 "mKIAA4220 protein [Mus musculus]" 72.92 516 97.14 100.00 1.45e-13 DBJ BAE21289 "unnamed protein product [Mus musculus]" 72.92 537 97.14 100.00 1.43e-13 GB AAA31427 "oxysterol-binding protein [Oryctolagus cuniculus]" 72.92 809 97.14 100.00 8.10e-14 GB AAA59973 "oxysterol-binding protein [Homo sapiens]" 72.92 807 97.14 100.00 6.41e-14 GB AAG17011 "oxysterol-binding protein 1 [Homo sapiens]" 72.92 807 97.14 100.00 6.41e-14 GB AAG28373 "oxysterol binding protein 1 [Homo sapiens]" 72.92 807 97.14 100.00 6.41e-14 GB AAH11581 "Oxysterol binding protein [Homo sapiens]" 72.92 807 97.14 100.00 6.41e-14 REF NP_001028346 "oxysterol-binding protein 1 [Mus musculus]" 72.92 805 97.14 100.00 1.04e-13 REF NP_001075702 "oxysterol-binding protein 1 [Oryctolagus cuniculus]" 72.92 809 97.14 100.00 8.10e-14 REF NP_001102397 "oxysterol-binding protein 1 [Rattus norvegicus]" 72.92 682 97.14 100.00 1.21e-13 REF NP_001253105 "oxysterol-binding protein 1 [Macaca mulatta]" 72.92 805 97.14 100.00 6.40e-14 REF NP_002547 "oxysterol-binding protein 1 [Homo sapiens]" 72.92 807 97.14 100.00 6.41e-14 SP P16258 "RecName: Full=Oxysterol-binding protein 1 [Oryctolagus cuniculus]" 72.92 809 97.14 100.00 8.10e-14 SP P22059 "RecName: Full=Oxysterol-binding protein 1 [Homo sapiens]" 72.92 807 97.14 100.00 6.41e-14 SP Q3B7Z2 "RecName: Full=Oxysterol-binding protein 1 [Mus musculus]" 72.92 805 97.14 100.00 1.04e-13 stop_ save_ save_OSBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'oxisterol-binding protein' _Molecular_mass 5455.7 _Mol_thiol_state 'all free' _Details . _Residue_count 48 _Mol_residue_sequence ; GPLGSDHWGKGDMSDEDDEN EFFDAPEIITMPENLGHKRT GSHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 338 GLY 2 339 PRO 3 340 LEU 4 341 GLY 5 342 SER 6 343 ASP 7 344 HIS 8 345 TRP 9 346 GLY 10 347 LYS 11 348 GLY 12 349 ASP 13 350 MET 14 351 SER 15 352 ASP 16 353 GLU 17 354 ASP 18 355 ASP 19 356 GLU 20 357 ASN 21 358 GLU 22 359 PHE 23 360 PHE 24 361 ASP 25 362 ALA 26 363 PRO 27 364 GLU 28 365 ILE 29 366 ILE 30 367 THR 31 368 MET 32 369 PRO 33 370 GLU 34 371 ASN 35 372 LEU 36 373 GLY 37 374 HIS 38 375 LYS 39 376 ARG 40 377 THR 41 378 GLY 42 379 SER 43 380 HIS 44 381 HIS 45 382 HIS 46 383 HIS 47 384 HIS 48 385 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VAP-A Human 9606 Eukaryota Metazoa Homo sapiens $OSBP 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 $VAP-A 'recombinant technology' 'E. coli' . . . plasmid . $OSBP 'recombinant technology' 'E. coli' . . . plasmid . 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 $VAP-A 1.0 mM '[U-13C; U-15N]' $OSBP 1.0 mM . 'K phosphate' 50 mM . KCl 100 mM . DTT 1 mM . EDTA 0.1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VAP-A 1.0 mM . $OSBP 1.0 mM '[U-13C; U15N]' 'K phosphate' 50 mM . KCl 100 mM . DTT 1 mM . EDTA 0.1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VAP-A 1.0 mM [U-15N] $OSBP 1.0 mM [U-15N] 'K phosphate' 50 mM . KCl 100 mM . DTT 1 mM . EDTA 0.1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HN(CO)CACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label . save_ save_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label . save_ save_15N-edited_TOCSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC' _Sample_label . save_ save_15N-filtered_2D-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-filtered 2D-NOESY' _Sample_label . save_ save_1H15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.05 pH temperature 303 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 protons' ppm 0.0 . indirect . . . 0.251449530 $citation1 $citation1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation1 $citation1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation1 $citation1 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCACB HN(CO)CACB HN(CA)CO HNCO H(CCO)NH C(CO)NH HC(CO)NH HCCH_TOCSY '15N-edited TOCSY-HSQC' '15N-filtered 2D-NOESY' '1H15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'vesicle-associated membrane protein-associated protein-A' _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 4 GLY H H 8.305 0.003 1 2 1 4 GLY HA2 H 3.957 0.03 1 3 1 4 GLY HA3 H 3.957 0.03 1 4 1 4 GLY C C 174.115 0.3 1 5 1 4 GLY CA C 45.41 0.044 1 6 1 4 GLY N N 109.843 0.012 1 7 2 5 SER H H 8.187 0.008 1 8 2 5 SER HA H 4.418 0.03 1 9 2 5 SER HB2 H 3.801 0.03 2 10 2 5 SER HB3 H 3.814 0.03 2 11 2 5 SER C C 174.376 0.002 1 12 2 5 SER CA C 58.255 0.09 1 13 2 5 SER CB C 64.046 0.077 1 14 2 5 SER N N 115.561 0.021 1 15 3 6 ASP H H 8.43 0.005 1 16 3 6 ASP HA H 4.521 0.03 1 17 3 6 ASP HB2 H 2.552 0.03 2 18 3 6 ASP HB3 H 2.556 0.03 2 19 3 6 ASP C C 175.873 0.001 1 20 3 6 ASP CA C 54.702 0.003 1 21 3 6 ASP CB C 41.027 0.028 1 22 3 6 ASP N N 121.858 0.013 1 23 4 7 HIS H H 8.305 0.007 1 24 4 7 HIS HA H 4.628 0.03 1 25 4 7 HIS HB2 H 3.063 0.03 2 26 4 7 HIS HB3 H 3.199 0.03 2 27 4 7 HIS C C 174.396 0.003 1 28 4 7 HIS CA C 55.329 0.006 1 29 4 7 HIS CB C 29.435 0.046 1 30 4 7 HIS N N 118.354 0.045 1 31 5 8 GLU H H 8.251 0.006 1 32 5 8 GLU HA H 4.149 0.03 1 33 5 8 GLU HB2 H 1.85 0.03 2 34 5 8 GLU HB3 H 1.933 0.03 2 35 5 8 GLU HG2 H 2.187 0.03 2 36 5 8 GLU HG3 H 2.186 0.03 2 37 5 8 GLU C C 175.638 0.003 1 38 5 8 GLU CA C 56.441 0.073 1 39 5 8 GLU CB C 30.733 0.067 1 40 5 8 GLU CG C 36.112 0.3 1 41 5 8 GLU N N 122.285 0.005 1 42 6 9 GLN H H 8.236 0.006 1 43 6 9 GLN HA H 3.851 0.03 1 44 6 9 GLN HB2 H 1.868 0.03 2 45 6 9 GLN HB3 H 2.04 0.03 2 46 6 9 GLN HG2 H 2.414 0.03 2 47 6 9 GLN HG3 H 2.532 0.03 2 48 6 9 GLN HE21 H 5.728 0.03 2 49 6 9 GLN HE22 H 7.382 0.03 2 50 6 9 GLN C C 174.928 0.001 1 51 6 9 GLN CA C 56.102 0.059 1 52 6 9 GLN CB C 32.381 0.024 1 53 6 9 GLN CG C 33.221 0.3 1 54 6 9 GLN N N 121.574 0.018 1 55 6 9 GLN NE2 N 105.139 0.002 1 56 7 10 ILE H H 7.265 0.006 1 57 7 10 ILE HA H 4.361 0.003 1 58 7 10 ILE HB H 1.732 0.006 1 59 7 10 ILE HG12 H 1.451 0.03 1 60 7 10 ILE HG13 H 1.451 0.03 1 61 7 10 ILE HG2 H 0.586 0.03 1 62 7 10 ILE HD1 H 1.007 0.008 1 63 7 10 ILE C C 174.956 0.006 1 64 7 10 ILE CA C 58.787 0.06 1 65 7 10 ILE CB C 38.886 0.053 1 66 7 10 ILE CG1 C 29.2 0.3 1 67 7 10 ILE CG2 C 19.375 0.3 1 68 7 10 ILE CD1 C 13.74 0.3 1 69 7 10 ILE N N 127.529 0.022 1 70 8 11 LEU H H 7.618 0.008 1 71 8 11 LEU HA H 4.45 0.03 1 72 8 11 LEU HB2 H 0.983 0.03 2 73 8 11 LEU HB3 H 1.2 0.03 2 74 8 11 LEU HG H 1.526 0.004 1 75 8 11 LEU HD1 H 0.458 0.002 2 76 8 11 LEU HD2 H 0.603 0.001 2 77 8 11 LEU C C 175.477 0.003 1 78 8 11 LEU CA C 54.372 0.015 1 79 8 11 LEU CB C 42.569 0.065 1 80 8 11 LEU CG C 26.466 0.3 1 81 8 11 LEU CD1 C 28.588 0.3 2 82 8 11 LEU CD2 C 22.088 0.3 2 83 8 11 LEU N N 118.06 0.021 1 84 9 12 VAL H H 8.738 0.007 1 85 9 12 VAL HA H 3.909 0.008 1 86 9 12 VAL HB H 1.719 0.03 1 87 9 12 VAL HG1 H 0.87 0.03 2 88 9 12 VAL HG2 H 0.819 0.03 2 89 9 12 VAL C C 175.516 0.011 1 90 9 12 VAL CA C 62.27 0.082 1 91 9 12 VAL CB C 33.231 0.185 1 92 9 12 VAL CG1 C 20.828 0.3 2 93 9 12 VAL CG2 C 21.136 0.3 2 94 9 12 VAL N N 119.389 0.037 1 95 10 13 LEU H H 8.711 0.005 1 96 10 13 LEU HA H 4.761 0.009 1 97 10 13 LEU HB2 H 1.422 0.03 2 98 10 13 LEU HB3 H 1.731 0.03 2 99 10 13 LEU HG H 1.418 0.003 1 100 10 13 LEU HD1 H 0.658 0.025 2 101 10 13 LEU HD2 H 0.606 0.012 2 102 10 13 LEU C C 175.671 0.005 1 103 10 13 LEU CA C 55.294 0.081 1 104 10 13 LEU CB C 43.779 0.007 1 105 10 13 LEU CG C 30.305 0.008 1 106 10 13 LEU CD1 C 26.872 0.3 2 107 10 13 LEU CD2 C 24.257 0.3 2 108 10 13 LEU N N 132.744 0.033 1 109 11 14 ASP H H 8.226 0.007 1 110 11 14 ASP HA H 4.589 0.03 1 111 11 14 ASP HB2 H 2.343 0.015 2 112 11 14 ASP HB3 H 2.624 0.03 2 113 11 14 ASP C C 173.683 0.3 1 114 11 14 ASP CA C 51.175 0.068 1 115 11 14 ASP CB C 44.273 0.3 1 116 11 14 ASP N N 119.439 0.066 1 117 12 15 PRO HA H 5.144 0.008 1 118 12 15 PRO HB2 H 2.146 0.001 2 119 12 15 PRO HB3 H 2.442 0.011 2 120 12 15 PRO HG2 H 1.804 0.012 2 121 12 15 PRO HG3 H 2.006 0.03 2 122 12 15 PRO HD2 H 3.561 0.03 2 123 12 15 PRO HD3 H 3.623 0.003 2 124 12 15 PRO CA C 61.663 0.017 1 125 12 15 PRO CB C 34.313 0.005 1 126 12 15 PRO CG C 26.372 0.3 1 127 13 16 PRO HA H 4.324 0.03 1 128 13 16 PRO HB2 H 1.95 0.03 2 129 13 16 PRO HB3 H 2.265 0.03 2 130 13 16 PRO HG2 H 2.156 0.03 2 131 13 16 PRO HG3 H 2.145 0.03 2 132 13 16 PRO C C 178.81 0.3 1 133 13 16 PRO CA C 64.271 0.057 1 134 13 16 PRO CB C 32.21 0.084 1 135 13 16 PRO CG C 27.333 0.3 1 136 14 17 THR H H 7.747 0.006 1 137 14 17 THR HA H 4.531 0.03 1 138 14 17 THR HB H 3.133 0.03 1 139 14 17 THR HG2 H 1.134 0.03 1 140 14 17 THR C C 172.802 0.003 1 141 14 17 THR CA C 63.792 0.098 1 142 14 17 THR CB C 71.78 0.003 1 143 14 17 THR CG2 C 21.774 0.3 1 144 14 17 THR N N 107.67 0.024 1 145 15 18 ASP H H 8.423 0.007 1 146 15 18 ASP HA H 5.287 0.03 1 147 15 18 ASP HB2 H 2.113 0.03 2 148 15 18 ASP HB3 H 2.415 0.03 2 149 15 18 ASP C C 174.112 0.003 1 150 15 18 ASP CA C 53.304 0.07 1 151 15 18 ASP CB C 43.032 0.014 1 152 15 18 ASP N N 122.634 0.056 1 153 16 19 LEU H H 8.871 0.007 1 154 16 19 LEU HA H 4.209 0.03 1 155 16 19 LEU HB2 H 1.581 0.03 2 156 16 19 LEU HB3 H 0.989 0.03 2 157 16 19 LEU HG H 1.178 0.03 1 158 16 19 LEU HD1 H 0.407 0.03 2 159 16 19 LEU HD2 H 0.269 0.03 2 160 16 19 LEU C C 173.919 0.001 1 161 16 19 LEU CA C 53.475 0.107 1 162 16 19 LEU CB C 43.602 0.049 1 163 16 19 LEU CG C 26.038 0.3 1 164 16 19 LEU CD1 C 24.071 0.3 2 165 16 19 LEU CD2 C 26.038 0.3 2 166 16 19 LEU N N 123.616 0.044 1 167 17 20 LYS H H 8.158 0.006 1 168 17 20 LYS HA H 4.965 0.004 1 169 17 20 LYS HB2 H 1.506 0.03 1 170 17 20 LYS HB3 H 1.506 0.03 1 171 17 20 LYS HG2 H 0.996 0.001 2 172 17 20 LYS HG3 H 1.195 0.03 2 173 17 20 LYS HD2 H 1.528 0.03 1 174 17 20 LYS HD3 H 1.528 0.03 1 175 17 20 LYS HE2 H 2.821 0.002 2 176 17 20 LYS HE3 H 2.82 0.03 2 177 17 20 LYS C C 175.39 0.002 1 178 17 20 LYS CA C 55.148 0.031 1 179 17 20 LYS CB C 33.673 0.044 1 180 17 20 LYS CG C 25.295 0.202 1 181 17 20 LYS CD C 29.298 0.3 1 182 17 20 LYS N N 123.458 0.024 1 183 18 21 PHE H H 9.053 0.006 1 184 18 21 PHE HA H 4.566 0.03 1 185 18 21 PHE HB2 H 3.017 0.03 2 186 18 21 PHE HB3 H 3.14 0.03 2 187 18 21 PHE HD1 H 7.159 0.002 3 188 18 21 PHE HD2 H 7.159 0.002 3 189 18 21 PHE HE1 H 6.548 0.003 3 190 18 21 PHE HE2 H 6.549 0.002 3 191 18 21 PHE C C 173.86 0.001 1 192 18 21 PHE CA C 56.977 0.011 1 193 18 21 PHE CB C 33.709 0.3 1 194 18 21 PHE N N 123.695 0.035 1 195 19 22 LYS H H 8.407 0.006 1 196 19 22 LYS HA H 4.978 0.03 1 197 19 22 LYS HB2 H 1.735 0.03 2 198 19 22 LYS HB3 H 1.708 0.063 2 199 19 22 LYS HG2 H 1.256 0.03 2 200 19 22 LYS HG3 H 1.59 0.03 2 201 19 22 LYS HD2 H 1.624 0.03 2 202 19 22 LYS HD3 H 1.645 0.03 2 203 19 22 LYS HE2 H 2.888 0.03 1 204 19 22 LYS HE3 H 2.888 0.03 1 205 19 22 LYS C C 175.42 0.003 1 206 19 22 LYS CA C 54.964 0.097 1 207 19 22 LYS CB C 33.562 0.015 1 208 19 22 LYS CG C 24.704 0.3 1 209 19 22 LYS CD C 29.471 0.3 1 210 19 22 LYS N N 126.028 0.012 1 211 20 23 GLY H H 8.137 0.007 1 212 20 23 GLY HA2 H 3.526 0.013 2 213 20 23 GLY HA3 H 3.866 0.01 2 214 20 23 GLY C C 170.998 0.3 1 215 20 23 GLY CA C 43.056 0.164 1 216 20 23 GLY N N 112.11 0.04 1 217 21 24 PRO HA H 3.773 0.001 1 218 21 24 PRO HB2 H 1.978 0.03 2 219 21 24 PRO HB3 H 2.302 0.03 2 220 21 24 PRO HG2 H 1.723 0.03 1 221 21 24 PRO HG3 H 1.723 0.03 1 222 21 24 PRO HD2 H 3.389 0.03 2 223 21 24 PRO HD3 H 3.361 0.03 2 224 21 24 PRO C C 175.908 0.3 1 225 21 24 PRO CA C 61.944 0.078 1 226 21 24 PRO CB C 35.692 0.3 1 227 21 24 PRO CG C 25.018 0.3 1 228 22 25 PHE H H 8.685 0.006 1 229 22 25 PHE HA H 4.809 0.03 1 230 22 25 PHE HB2 H 2.042 0.03 2 231 22 25 PHE HB3 H 3.33 0.03 2 232 22 25 PHE HD1 H 7.04 0.002 3 233 22 25 PHE HD2 H 7.04 0.002 3 234 22 25 PHE HE1 H 6.549 0.002 3 235 22 25 PHE HE2 H 6.549 0.002 3 236 22 25 PHE C C 174.22 0.03 1 237 22 25 PHE CA C 57.768 0.112 1 238 22 25 PHE CB C 37.617 0.036 1 239 22 25 PHE N N 122.273 0.087 1 240 23 26 THR H H 6.886 0.006 1 241 23 26 THR HA H 4.154 0.03 1 242 23 26 THR HB H 4.327 0.03 1 243 23 26 THR HG2 H 1.109 0.03 1 244 23 26 THR C C 173.561 0.003 1 245 23 26 THR CA C 61.334 0.053 1 246 23 26 THR CB C 68.612 0.002 1 247 23 26 THR CG2 C 22.441 0.3 1 248 23 26 THR N N 104.972 0.024 1 249 24 27 ASP H H 7.827 0.004 1 250 24 27 ASP HA H 4.661 0.03 1 251 24 27 ASP HB2 H 2.656 0.03 2 252 24 27 ASP HB3 H 2.431 0.03 2 253 24 27 ASP C C 173.959 0.002 1 254 24 27 ASP CA C 51.621 0.091 1 255 24 27 ASP CB C 43.993 0.114 1 256 24 27 ASP N N 121.286 0.01 1 257 25 28 VAL H H 8.956 0.004 1 258 25 28 VAL HA H 4.141 0.03 1 259 25 28 VAL HB H 1.829 0.03 1 260 25 28 VAL HG1 H 0.752 0.03 2 261 25 28 VAL HG2 H 0.982 0.03 2 262 25 28 VAL C C 176.876 0.004 1 263 25 28 VAL CA C 63.642 0.068 1 264 25 28 VAL CB C 32.548 0.009 1 265 25 28 VAL CG1 C 21.463 0.3 2 266 25 28 VAL CG2 C 22.785 0.3 2 267 25 28 VAL N N 120.499 0.016 1 268 26 29 VAL H H 8.473 0.006 1 269 26 29 VAL HA H 4.493 0.03 1 270 26 29 VAL HB H 2.227 0.03 1 271 26 29 VAL HG1 H 1.248 0.03 2 272 26 29 VAL HG2 H 1.25 0.03 2 273 26 29 VAL C C 174.81 0.005 1 274 26 29 VAL CA C 62.221 0.006 1 275 26 29 VAL CB C 34.945 0.01 1 276 26 29 VAL CG1 C 21.882 0.03 2 277 26 29 VAL CG2 C 22.958 0.03 2 278 26 29 VAL N N 130.611 0.037 1 279 27 30 THR H H 8.652 0.005 1 280 27 30 THR HA H 5.621 0.03 1 281 27 30 THR HB H 3.912 0.03 1 282 27 30 THR HG2 H 1.049 0.03 1 283 27 30 THR C C 174.772 0.011 1 284 27 30 THR CA C 61.304 0.131 1 285 27 30 THR CB C 70.661 0.017 1 286 27 30 THR CG2 C 21.872 0.3 1 287 27 30 THR N N 121.579 0.03 1 288 28 31 THR H H 9.238 0.007 1 289 28 31 THR HA H 4.432 0.03 1 290 28 31 THR HB H 3.505 0.03 1 291 28 31 THR HG2 H 0.537 0.03 1 292 28 31 THR C C 171.475 0.007 1 293 28 31 THR CA C 60.989 0.201 1 294 28 31 THR CB C 71.351 0.285 1 295 28 31 THR CG2 C 20.979 0.3 1 296 28 31 THR N N 122.532 0.016 1 297 29 32 ASN H H 8.129 0.005 1 298 29 32 ASN HA H 5.491 0.03 1 299 29 32 ASN HB2 H 2.596 0.03 2 300 29 32 ASN HB3 H 2.189 0.03 2 301 29 32 ASN HD21 H 6.758 0.03 2 302 29 32 ASN HD22 H 7.238 0.03 2 303 29 32 ASN C C 173.618 0.005 1 304 29 32 ASN CA C 52.197 0.039 1 305 29 32 ASN CB C 41.052 0.017 1 306 29 32 ASN N N 121.703 0.031 1 307 29 32 ASN ND2 N 111.339 0.001 1 308 30 33 LEU H H 9.023 0.005 1 309 30 33 LEU HA H 4.687 0.03 1 310 30 33 LEU HB2 H 0.954 0.03 2 311 30 33 LEU HB3 H 1.529 0.03 2 312 30 33 LEU HG H 1.059 0.03 1 313 30 33 LEU HD1 H 0.393 0.03 2 314 30 33 LEU HD2 H 0.633 0.03 2 315 30 33 LEU C C 173.858 0.003 1 316 30 33 LEU CA C 53.668 0.024 1 317 30 33 LEU CB C 44.793 0.036 1 318 30 33 LEU CD1 C 25.258 0.3 2 319 30 33 LEU CD2 C 23.553 0.3 2 320 30 33 LEU N N 124.759 0.018 1 321 31 34 LYS H H 9.044 0.007 1 322 31 34 LYS HA H 4.773 0.004 1 323 31 34 LYS HB2 H 1.772 0.005 2 324 31 34 LYS HB3 H 1.483 0.03 2 325 31 34 LYS HG2 H 1.347 0.03 2 326 31 34 LYS HG3 H 1.333 0.005 2 327 31 34 LYS HD2 H 1.483 0.03 2 328 31 34 LYS HD3 H 1.506 0.023 2 329 31 34 LYS HE2 H 2.822 0.03 2 330 31 34 LYS HE3 H 2.819 0.001 2 331 31 34 LYS C C 175.303 0.003 1 332 31 34 LYS CA C 55.79 0.101 1 333 31 34 LYS CB C 34.169 0.038 1 334 31 34 LYS CG C 25.403 0.035 1 335 31 34 LYS CD C 29.539 0.033 1 336 31 34 LYS CE C 41.294 0.3 1 337 31 34 LYS N N 126.997 0.022 1 338 32 35 LEU H H 8.741 0.015 1 339 32 35 LEU HA H 4.619 0.003 1 340 32 35 LEU HB2 H 1.513 0.001 1 341 32 35 LEU HB3 H 1.513 0.002 1 342 32 35 LEU HG H 1.112 0.008 1 343 32 35 LEU HD1 H -0.271 0.002 2 344 32 35 LEU HD2 H 0.272 0.006 2 345 32 35 LEU C C 174.099 0.3 1 346 32 35 LEU CA C 52.966 0.098 1 347 32 35 LEU CB C 43.406 0.037 1 348 32 35 LEU CG C 26.514 0.023 1 349 32 35 LEU CD1 C 25.002 0.03 2 350 32 35 LEU CD2 C 24.995 0.03 2 351 32 35 LEU N N 123.123 0.1 1 352 33 36 ARG H H 8.7 0.013 1 353 33 36 ARG HA H 5.101 0.03 1 354 33 36 ARG HB2 H 1.666 0.03 2 355 33 36 ARG HB3 H 1.531 0.03 2 356 33 36 ARG HG2 H 1.189 0.03 2 357 33 36 ARG HG3 H 1.11 0.03 2 358 33 36 ARG C C 174.664 0.008 1 359 33 36 ARG CA C 54.253 0.101 1 360 33 36 ARG CB C 33.401 0.025 1 361 33 36 ARG CG C 27.651 0.3 1 362 33 36 ARG CD C 43.373 0.3 1 363 33 36 ARG N N 122.932 0.05 1 364 34 37 ASN H H 8.631 0.01 1 365 34 37 ASN HA H 5.136 0.03 1 366 34 37 ASN CA C 48.497 0.3 1 367 34 37 ASN CB C 39.988 0.3 1 368 34 37 ASN N N 123.003 0.071 1 369 35 38 PRO HA H 4.685 0.03 1 370 35 38 PRO HB2 H 1.891 0.03 2 371 35 38 PRO HB3 H 2.111 0.03 2 372 35 38 PRO HG2 H 1.979 0.03 2 373 35 38 PRO HG3 H 2.002 0.03 2 374 35 38 PRO HD2 H 3.901 0.03 2 375 35 38 PRO HD3 H 4.204 0.03 2 376 35 38 PRO C C 176.118 0.3 1 377 35 38 PRO CA C 62.767 0.022 1 378 35 38 PRO CB C 32.394 0.051 1 379 35 38 PRO CG C 26.38 0.3 1 380 36 39 SER H H 7.883 0.008 1 381 36 39 SER HA H 4.652 0.03 1 382 36 39 SER HB2 H 3.975 0.03 2 383 36 39 SER HB3 H 4.329 0.03 2 384 36 39 SER C C 172.45 0.004 1 385 36 39 SER CA C 58.507 0.112 1 386 36 39 SER CB C 66.244 0.055 1 387 36 39 SER N N 118.637 0.046 1 388 37 40 ASP H H 8.236 0.01 1 389 37 40 ASP HA H 4.629 0.03 1 390 37 40 ASP HB2 H 2.602 0.03 2 391 37 40 ASP HB3 H 2.782 0.03 2 392 37 40 ASP C C 175.851 0.001 1 393 37 40 ASP CA C 53.422 0.077 1 394 37 40 ASP CB C 40.509 0.055 1 395 37 40 ASP N N 115.973 0.031 1 396 38 41 ARG H H 8.504 0.016 1 397 38 41 ARG HA H 4.592 0.03 1 398 38 41 ARG HB2 H 2.019 0.03 2 399 38 41 ARG HB3 H 1.969 0.03 2 400 38 41 ARG HG2 H 1.501 0.008 2 401 38 41 ARG HG3 H 1.603 0.03 2 402 38 41 ARG HD2 H 2.708 0.013 2 403 38 41 ARG HD3 H 2.498 0.003 2 404 38 41 ARG C C 175.344 0.001 1 405 38 41 ARG CA C 54.533 0.079 1 406 38 41 ARG CB C 34.943 0.258 1 407 38 41 ARG CG C 26.197 0.3 1 408 38 41 ARG CD C 43.353 0.056 1 409 38 41 ARG N N 120.833 0.031 1 410 39 42 LYS H H 8.698 0.004 1 411 39 42 LYS HA H 4.273 0.008 1 412 39 42 LYS HB2 H 1.719 0.03 2 413 39 42 LYS HB3 H 1.726 0.005 2 414 39 42 LYS HG2 H 1.424 0.03 2 415 39 42 LYS HG3 H 1.41 0.03 2 416 39 42 LYS HD2 H 1.594 0.03 2 417 39 42 LYS HD3 H 1.598 0.03 2 418 39 42 LYS HE2 H 2.938 0.001 2 419 39 42 LYS HE3 H 2.937 0.03 2 420 39 42 LYS C C 176.619 0.003 1 421 39 42 LYS CA C 57.774 0.103 1 422 39 42 LYS CB C 34.152 0.067 1 423 39 42 LYS CG C 26.755 0.3 1 424 39 42 LYS CD C 29.955 0.3 1 425 39 42 LYS N N 120.133 0.039 1 426 40 43 VAL H H 7.997 0.006 1 427 40 43 VAL HA H 4.536 0.03 1 428 40 43 VAL HB H 1.593 0.03 1 429 40 43 VAL HG1 H 0.648 0.03 2 430 40 43 VAL HG2 H 0.748 0.03 2 431 40 43 VAL C C 175.264 0.003 1 432 40 43 VAL CA C 61.453 0.073 1 433 40 43 VAL CB C 36.768 0.011 1 434 40 43 VAL CG1 C 21.395 0.3 2 435 40 43 VAL CG2 C 21.957 0.3 2 436 40 43 VAL N N 121.773 0.042 1 437 41 44 CYS H H 9.103 0.007 1 438 41 44 CYS HA H 5.387 0.03 1 439 41 44 CYS HB2 H 2.558 0.3 2 440 41 44 CYS HB3 H 3.01 0.3 2 441 41 44 CYS C C 173.588 0.004 1 442 41 44 CYS CA C 57.242 0.068 1 443 41 44 CYS CB C 28.919 0.022 1 444 41 44 CYS N N 125.271 0.026 1 445 42 45 PHE H H 9.044 0.007 1 446 42 45 PHE HA H 6.321 0.03 1 447 42 45 PHE HB2 H 2.42 0.03 2 448 42 45 PHE HB3 H 2.673 0.03 2 449 42 45 PHE HD1 H 6.611 0.003 3 450 42 45 PHE HD2 H 6.611 0.003 3 451 42 45 PHE HE1 H 6.805 0.001 3 452 42 45 PHE HE2 H 6.805 0.001 3 453 42 45 PHE C C 173.325 0.006 1 454 42 45 PHE CA C 55.245 0.163 1 455 42 45 PHE CB C 45.142 0.029 1 456 42 45 PHE N N 118.475 0.036 1 457 43 46 LYS H H 9.051 0.006 1 458 43 46 LYS HA H 4.546 0.003 1 459 43 46 LYS HB2 H 1.056 0.002 2 460 43 46 LYS HB3 H 1.055 0.002 2 461 43 46 LYS HG2 H 0.596 0.003 2 462 43 46 LYS HG3 H 0.595 0.003 2 463 43 46 LYS HD2 H 0.728 0.013 2 464 43 46 LYS HD3 H 0.407 0.01 2 465 43 46 LYS HE2 H 1.817 0.001 2 466 43 46 LYS HE3 H 1.56 0.002 2 467 43 46 LYS C C 174.423 0.003 1 468 43 46 LYS CA C 56.023 0.101 1 469 43 46 LYS CB C 35.859 0.035 1 470 43 46 LYS CG C 24.49 0.3 1 471 43 46 LYS CD C 28.666 0.016 1 472 43 46 LYS N N 119.913 0.034 1 473 44 47 VAL H H 8.403 0.01 1 474 44 47 VAL HA H 4.788 0.03 1 475 44 47 VAL HB H 1.957 0.03 1 476 44 47 VAL HG1 H 0.924 0.03 2 477 44 47 VAL HG2 H 1 0.03 2 478 44 47 VAL C C 175.043 0.001 1 479 44 47 VAL CA C 62.067 0.206 1 480 44 47 VAL CB C 32.572 0.159 1 481 44 47 VAL CG1 C 20.808 0.3 2 482 44 47 VAL CG2 C 22.705 0.3 2 483 44 47 VAL N N 121.586 0.049 1 484 45 48 LYS H H 9.402 0.008 1 485 45 48 LYS HA H 5.173 0.03 1 486 45 48 LYS C C 174.839 0.002 1 487 45 48 LYS CA C 54.374 0.06 1 488 45 48 LYS CB C 37.499 0.054 1 489 45 48 LYS N N 125.443 0.049 1 490 46 49 THR H H 9.763 0.007 1 491 46 49 THR HA H 5.14 0.03 1 492 46 49 THR HB H 3.067 0.03 1 493 46 49 THR HG2 H 0.701 0.03 1 494 46 49 THR C C 172.681 0.011 1 495 46 49 THR CA C 59.045 0.013 1 496 46 49 THR CB C 69.604 0.131 1 497 46 49 THR CG2 C 17.052 0.3 1 498 46 49 THR N N 113.452 0.033 1 499 47 50 THR H H 7.925 0.004 1 500 47 50 THR HA H 4.72 0.03 1 501 47 50 THR HG2 H 0.125 0.03 1 502 47 50 THR C C 174.958 0.03 1 503 47 50 THR CA C 62.505 0.094 1 504 47 50 THR CB C 69.49 0.051 1 505 47 50 THR CG2 C 21.441 0.3 1 506 47 50 THR N N 118.266 0.019 1 507 48 51 ALA H H 7.813 0.005 1 508 48 51 ALA HA H 4.984 0.015 1 509 48 51 ALA HB H 0.66 0.003 1 510 48 51 ALA C C 174.479 0.3 1 511 48 51 ALA CA C 49.653 0.056 1 512 48 51 ALA CB C 18.947 0.3 1 513 48 51 ALA N N 124.68 0.049 1 514 49 52 PRO HA H 4.168 0.026 1 515 49 52 PRO HB2 H 1.806 0.03 2 516 49 52 PRO HB3 H 2.275 0.03 2 517 49 52 PRO HG2 H 1.937 0.03 2 518 49 52 PRO HG3 H 1.991 0.03 2 519 49 52 PRO HD2 H 3.65 0.03 1 520 49 52 PRO HD3 H 3.65 0.03 1 521 49 52 PRO C C 175.838 0.3 1 522 49 52 PRO CA C 64.607 0.12 1 523 49 52 PRO CB C 32.197 0.055 1 524 49 52 PRO CG C 27.707 0.3 1 525 50 53 ARG H H 8.223 0.004 1 526 50 53 ARG HA H 4.29 0.03 1 527 50 53 ARG HB2 H 1.585 0.03 2 528 50 53 ARG HB3 H 1.582 0.03 2 529 50 53 ARG HG2 H 1.479 0.03 1 530 50 53 ARG HG3 H 1.479 0.03 1 531 50 53 ARG HD2 H 3.034 0.03 1 532 50 53 ARG HD3 H 3.034 0.03 1 533 50 53 ARG C C 176.724 0.003 1 534 50 53 ARG CA C 56.291 0.098 1 535 50 53 ARG CB C 29.56 0.066 1 536 50 53 ARG CG C 27.553 0.3 1 537 50 53 ARG CD C 42.744 0.3 1 538 50 53 ARG N N 114.566 0.031 1 539 51 54 ARG H H 7.591 0.008 1 540 51 54 ARG HA H 3.998 0.004 1 541 51 54 ARG HB2 H 1.395 0.03 2 542 51 54 ARG HB3 H 1.25 0.03 2 543 51 54 ARG HG2 H 1.035 0.03 2 544 51 54 ARG HG3 H 1.059 0.001 2 545 51 54 ARG HD2 H 2.662 0.002 2 546 51 54 ARG HD3 H 2.76 0.03 2 547 51 54 ARG C C 173.93 0.3 1 548 51 54 ARG CA C 54.626 0.059 1 549 51 54 ARG CB C 31.166 0.031 1 550 51 54 ARG CG C 26.255 0.072 1 551 51 54 ARG CD C 41.6 0.3 1 552 51 54 ARG N N 115.678 0.118 1 553 52 55 TYR H H 6.93 0.006 1 554 52 55 TYR HA H 5.552 0.03 1 555 52 55 TYR HB2 H 2.413 0.006 2 556 52 55 TYR HB3 H 2.84 0.008 2 557 52 55 TYR HD1 H 6.878 0.003 3 558 52 55 TYR HD2 H 6.881 0.03 3 559 52 55 TYR HE1 H 6.261 0.005 3 560 52 55 TYR HE2 H 6.26 0.007 3 561 52 55 TYR C C 174.811 0.003 1 562 52 55 TYR CA C 56.304 0.05 1 563 52 55 TYR CB C 44.374 0.068 1 564 52 55 TYR N N 114.075 0.024 1 565 53 56 CYS H H 8.645 0.007 1 566 53 56 CYS HA H 5.078 0.03 1 567 53 56 CYS HB2 H 2.71 0.03 2 568 53 56 CYS HB3 H 2.605 0.03 2 569 53 56 CYS C C 173.594 0.006 1 570 53 56 CYS CA C 56.626 0.011 1 571 53 56 CYS CB C 31.328 0.022 1 572 53 56 CYS N N 114.001 0.025 1 573 54 57 VAL H H 8.92 0.005 1 574 54 57 VAL HA H 5.151 0.03 1 575 54 57 VAL HB H 1.661 0.03 1 576 54 57 VAL HG1 H 0.792 0.03 2 577 54 57 VAL HG2 H 0.792 0.03 2 578 54 57 VAL C C 173.734 0.001 1 579 54 57 VAL CA C 60.338 0.066 1 580 54 57 VAL CB C 35.392 0.023 1 581 54 57 VAL CG1 C 22.477 0.3 1 582 54 57 VAL CG2 C 22.477 0.3 1 583 54 57 VAL N N 121.617 0.038 1 584 55 58 ARG H H 8.481 0.009 1 585 55 58 ARG HA H 4.973 0.001 1 586 55 58 ARG HB2 H 1.688 0.03 2 587 55 58 ARG HB3 H 1.812 0.012 2 588 55 58 ARG HG2 H 1.586 0.03 2 589 55 58 ARG HG3 H 1.633 0.03 2 590 55 58 ARG HD2 H 3.183 0.004 2 591 55 58 ARG HD3 H 3.188 0.03 2 592 55 58 ARG C C 174.615 0.3 1 593 55 58 ARG CA C 53.071 0.132 1 594 55 58 ARG CB C 34.943 0.133 1 595 55 58 ARG N N 120.745 0.012 1 596 56 59 PRO HA H 5.186 0.03 1 597 56 59 PRO HB2 H 2.573 0.03 2 598 56 59 PRO HB3 H 2.47 0.03 2 599 56 59 PRO HG2 H 2.162 0.03 1 600 56 59 PRO HG3 H 2.162 0.03 1 601 56 59 PRO C C 174.775 0.3 1 602 56 59 PRO CA C 63.489 0.042 1 603 56 59 PRO CB C 34.578 0.005 1 604 56 59 PRO CG C 24.674 0.3 1 605 57 60 ASN H H 8.991 0.006 1 606 57 60 ASN HA H 4.422 0.03 1 607 57 60 ASN HB2 H 2.806 0.03 2 608 57 60 ASN HB3 H 3.293 0.03 2 609 57 60 ASN C C 174.822 0.029 1 610 57 60 ASN CA C 52.596 0.091 1 611 57 60 ASN CB C 37.702 0.052 1 612 57 60 ASN N N 114.492 0.025 1 613 58 61 SER H H 7.509 0.007 1 614 58 61 SER HA H 4.104 0.03 1 615 58 61 SER HB2 H 3.717 0.03 2 616 58 61 SER HB3 H 3.889 0.03 2 617 58 61 SER C C 172.615 0.004 1 618 58 61 SER CA C 56.622 0.041 1 619 58 61 SER CB C 64.639 0.06 1 620 58 61 SER N N 110.192 0.015 1 621 59 62 GLY H H 6.997 0.006 1 622 59 62 GLY HA2 H 3.796 0.03 2 623 59 62 GLY HA3 H 3.909 0.03 2 624 59 62 GLY C C 170.535 0.005 1 625 59 62 GLY CA C 45.843 0.021 1 626 59 62 GLY N N 104.605 0.021 1 627 60 63 ILE H H 8.454 0.005 1 628 60 63 ILE HA H 4.92 0.03 1 629 60 63 ILE HB H 1.663 0.03 1 630 60 63 ILE HG12 H 1.067 0.03 2 631 60 63 ILE HG13 H 1.589 0.03 2 632 60 63 ILE HG2 H 0.772 0.03 1 633 60 63 ILE HD1 H 0.798 0.03 1 634 60 63 ILE C C 175.027 0.3 1 635 60 63 ILE CA C 60.583 0.043 1 636 60 63 ILE CB C 41.01 0.015 1 637 60 63 ILE CG1 C 27.957 0.3 1 638 60 63 ILE CG2 C 17.392 0.3 1 639 60 63 ILE CD1 C 14.1 0.3 1 640 60 63 ILE N N 120.092 0.014 1 641 61 64 ILE H H 9.494 0.005 1 642 61 64 ILE HA H 4.418 0.03 1 643 61 64 ILE HB H 1.556 0.014 1 644 61 64 ILE HG12 H 0.839 0.03 2 645 61 64 ILE HG2 H 0.986 0.009 1 646 61 64 ILE HD1 H 0.451 0.004 1 647 61 64 ILE C C 176.329 0.001 1 648 61 64 ILE CA C 60.483 0.038 1 649 61 64 ILE CB C 40.306 0.094 1 650 61 64 ILE CG1 C 26.672 0.3 1 651 61 64 ILE CG2 C 19.149 0.071 1 652 61 64 ILE CD1 C 15.81 0.3 1 653 61 64 ILE N N 127.131 0.031 1 654 62 65 ASP H H 8.884 0.008 1 655 62 65 ASP HA H 4.683 0.003 1 656 62 65 ASP HB2 H 2.581 0.03 2 657 62 65 ASP HB3 H 2.544 0.03 2 658 62 65 ASP C C 174.146 0.3 1 659 62 65 ASP CA C 54.747 0.104 1 660 62 65 ASP CB C 39.244 0.3 1 661 62 65 ASP N N 130.514 0.047 1 662 63 66 PRO HA H 3.986 0.005 1 663 63 66 PRO HB2 H 1.837 0.03 2 664 63 66 PRO HB3 H 2.228 0.03 2 665 63 66 PRO HG2 H 1.429 0.017 2 666 63 66 PRO HG3 H 1.986 0.03 2 667 63 66 PRO C C 177.804 0.3 1 668 63 66 PRO CA C 64.462 0.186 1 669 63 66 PRO CB C 32.234 0.075 1 670 63 66 PRO CG C 27.243 0.3 1 671 64 67 GLY H H 8.219 0.008 1 672 64 67 GLY HA2 H 3.864 0.03 2 673 64 67 GLY HA3 H 4.054 0.03 2 674 64 67 GLY C C 174.795 0.002 1 675 64 67 GLY CA C 46.806 0.069 1 676 64 67 GLY N N 114.598 0.048 1 677 65 68 SER H H 7.809 0.004 1 678 65 68 SER HA H 4.654 0.03 1 679 65 68 SER HB2 H 3.861 0.03 2 680 65 68 SER HB3 H 3.885 0.03 2 681 65 68 SER C C 171.97 0.002 1 682 65 68 SER CA C 58.605 0.041 1 683 65 68 SER CB C 64.857 0.069 1 684 65 68 SER N N 115.827 0.013 1 685 66 69 THR H H 8.221 0.014 1 686 66 69 THR HA H 5.352 0.03 1 687 66 69 THR HB H 3.765 0.03 1 688 66 69 THR HG2 H 0.885 0.03 1 689 66 69 THR C C 174.314 0.006 1 690 66 69 THR CA C 61.113 0.023 1 691 66 69 THR CB C 71.552 0.023 1 692 66 69 THR CG2 C 21.021 0.3 1 693 66 69 THR N N 116.085 0.075 1 694 67 70 VAL H H 8.911 0.006 1 695 67 70 VAL HA H 4.401 0.03 1 696 67 70 VAL HB H 1.733 0.03 1 697 67 70 VAL HG1 H 0.784 0.03 2 698 67 70 VAL HG2 H 0.798 0.03 2 699 67 70 VAL C C 173.751 0.001 1 700 67 70 VAL CA C 60.706 0.072 1 701 67 70 VAL CB C 35.528 0.191 1 702 67 70 VAL CG1 C 20.971 0.3 2 703 67 70 VAL CG2 C 22.333 0.3 2 704 67 70 VAL N N 125.295 0.017 1 705 68 71 THR H H 8.406 0.009 1 706 68 71 THR HA H 4.62 0.03 1 707 68 71 THR HG2 H 0.897 0.03 1 708 68 71 THR C C 173.308 0.001 1 709 68 71 THR CA C 62.355 0.066 1 710 68 71 THR CB C 69.332 0.019 1 711 68 71 THR CG2 C 21.594 0.3 1 712 68 71 THR N N 121.785 0.07 1 713 69 72 VAL H H 9.403 0.004 1 714 69 72 VAL HA H 4.374 0.03 1 715 69 72 VAL HB H 1.979 0.03 1 716 69 72 VAL HG1 H 0.618 0.03 2 717 69 72 VAL HG2 H 0.724 0.03 2 718 69 72 VAL C C 175.088 0.3 1 719 69 72 VAL CA C 60.872 0.047 1 720 69 72 VAL CB C 33.54 0.008 1 721 69 72 VAL CG1 C 21.179 0.3 2 722 69 72 VAL CG2 C 21.705 0.3 2 723 69 72 VAL N N 128.78 0.016 1 724 70 73 SER H H 8.603 0.006 1 725 70 73 SER HA H 4.804 0.03 1 726 70 73 SER HB2 H 3.8 0.03 2 727 70 73 SER HB3 H 3.81 0.03 2 728 70 73 SER C C 172.889 0.006 1 729 70 73 SER CA C 58.012 0.08 1 730 70 73 SER CB C 64.259 0.074 1 731 70 73 SER N N 122.755 0.042 1 732 71 74 VAL H H 8.854 0.006 1 733 71 74 VAL HA H 4.398 0.03 1 734 71 74 VAL HB H 2.092 0.03 1 735 71 74 VAL HG1 H 0.478 0.03 2 736 71 74 VAL HG2 H 0.759 0.03 2 737 71 74 VAL C C 174.529 0.008 1 738 71 74 VAL CA C 62.559 0.035 1 739 71 74 VAL CB C 31.772 0.054 1 740 71 74 VAL CG1 C 19.684 0.3 2 741 71 74 VAL CG2 C 23.603 0.3 2 742 71 74 VAL N N 126.891 0.027 1 743 72 75 MET H H 9.353 0.007 1 744 72 75 MET HA H 5.027 0.03 1 745 72 75 MET HG2 H 2.221 0.03 2 746 72 75 MET HG3 H 2.607 0.03 2 747 72 75 MET C C 174.899 0.3 1 748 72 75 MET CA C 54.985 0.031 1 749 72 75 MET CB C 34.459 0.3 1 750 72 75 MET CG C 32.314 0.3 1 751 72 75 MET N N 126.459 0.043 1 752 73 76 LEU H H 9.383 0.006 1 753 73 76 LEU HA H 4.268 0.012 1 754 73 76 LEU HB2 H 1.901 0.03 1 755 73 76 LEU HG H 1.428 0.004 1 756 73 76 LEU HD1 H 0.073 0.015 2 757 73 76 LEU HD2 H 0.398 0.003 2 758 73 76 LEU C C 175.858 0.009 1 759 73 76 LEU CA C 54.28 0.066 1 760 73 76 LEU CB C 43.507 0.07 1 761 73 76 LEU CD1 C 21.821 0.038 2 762 73 76 LEU CD2 C 28.874 0.095 2 763 73 76 LEU N N 130.042 0.021 1 764 74 77 GLN H H 7.987 0.007 1 765 74 77 GLN HE21 H 6.555 0.03 2 766 74 77 GLN HE22 H 7.095 0.03 2 767 74 77 GLN C C 173.236 0.3 1 768 74 77 GLN CA C 54.005 0.3 1 769 74 77 GLN CB C 27.342 0.3 1 770 74 77 GLN N N 125.469 0.026 1 771 74 77 GLN NE2 N 113.392 0.2 1 772 75 78 PRO HA H 4.58 0.03 1 773 75 78 PRO HB2 H 1.723 0.03 2 774 75 78 PRO HB3 H 1.715 0.03 2 775 75 78 PRO HG2 H 1.579 0.03 2 776 75 78 PRO HG3 H 1.961 0.03 2 777 75 78 PRO HD2 H 3.313 0.03 1 778 75 78 PRO HD3 H 3.313 0.03 1 779 75 78 PRO C C 176.05 0.3 1 780 75 78 PRO CA C 63.454 0.01 1 781 75 78 PRO CB C 32.194 0.051 1 782 75 78 PRO CG C 27.6 0.3 1 783 76 79 PHE H H 8.122 0.005 1 784 76 79 PHE HA H 4.644 0.03 1 785 76 79 PHE HB2 H 2.753 0.03 2 786 76 79 PHE HB3 H 2.956 0.03 2 787 76 79 PHE HD1 H 7.131 0.012 3 788 76 79 PHE HD2 H 7.138 0.01 3 789 76 79 PHE HE1 H 6.737 0.001 3 790 76 79 PHE HE2 H 6.736 0.001 3 791 76 79 PHE HZ H 7.039 0.03 1 792 76 79 PHE C C 172.601 0.003 1 793 76 79 PHE CA C 55.718 0.159 1 794 76 79 PHE CB C 39.532 0.021 1 795 76 79 PHE N N 117.977 0.018 1 796 77 80 ASP H H 8.366 0.009 1 797 77 80 ASP HA H 4.472 0.03 1 798 77 80 ASP HB2 H 2.436 0.03 2 799 77 80 ASP HB3 H 2.564 0.03 2 800 77 80 ASP C C 174.177 0.01 1 801 77 80 ASP CA C 53.35 0.081 1 802 77 80 ASP CB C 40.047 0.102 1 803 77 80 ASP N N 120.321 0.036 1 804 78 81 TYR H H 7.696 0.008 1 805 78 81 TYR HA H 4.07 0.03 1 806 78 81 TYR HB2 H 2.319 0.03 2 807 78 81 TYR HB3 H 2.59 0.03 2 808 78 81 TYR HD1 H 6.924 0.004 3 809 78 81 TYR HD2 H 6.927 0.001 3 810 78 81 TYR HE1 H 6.746 0.003 3 811 78 81 TYR HE2 H 6.748 0.004 3 812 78 81 TYR C C 173.945 0.004 1 813 78 81 TYR CA C 58.355 0.085 1 814 78 81 TYR CB C 39.275 0.012 1 815 78 81 TYR N N 126.833 0.018 1 816 79 82 ASP H H 8.151 0.019 1 817 79 82 ASP HA H 4.733 0.003 1 818 79 82 ASP HB2 H 2.716 0.002 2 819 79 82 ASP HB3 H 2.43 0.03 2 820 79 82 ASP C C 174.651 0.3 1 821 79 82 ASP CA C 49.536 0.158 1 822 79 82 ASP CB C 42.817 0.3 1 823 79 82 ASP N N 129.135 0.05 1 824 80 83 PRO HA H 4.043 0.03 1 825 80 83 PRO HB2 H 2.301 0.03 2 826 80 83 PRO HB3 H 1.919 0.03 2 827 80 83 PRO HG2 H 1.799 0.03 2 828 80 83 PRO HG3 H 1.971 0.03 2 829 80 83 PRO HD2 H 3.34 0.03 2 830 80 83 PRO HD3 H 3.553 0.212 2 831 80 83 PRO C C 177.015 0.3 1 832 80 83 PRO CA C 63.724 0.033 1 833 80 83 PRO CB C 32.187 0.041 1 834 80 83 PRO CG C 26.616 0.3 1 835 80 83 PRO CD C 50.97 0.3 1 836 81 84 ASN H H 8.34 0.007 1 837 81 84 ASN HA H 4.57 0.03 1 838 81 84 ASN HB2 H 2.703 0.03 1 839 81 84 ASN HB3 H 2.703 0.03 1 840 81 84 ASN HD21 H 6.913 0.03 2 841 81 84 ASN HD22 H 7.876 0.03 2 842 81 84 ASN C C 175.203 0.004 1 843 81 84 ASN CA C 53.736 0.143 1 844 81 84 ASN CB C 39.018 0.009 1 845 81 84 ASN N N 115.526 0.024 1 846 81 84 ASN ND2 N 115.245 0.2 1 847 82 85 GLU H H 7.574 0.006 1 848 82 85 GLU HA H 4.22 0.03 1 849 82 85 GLU HB2 H 1.865 0.03 2 850 82 85 GLU HB3 H 1.896 0.03 2 851 82 85 GLU HG2 H 2.118 0.03 2 852 82 85 GLU HG3 H 2.121 0.03 2 853 82 85 GLU C C 176.008 0.002 1 854 82 85 GLU CA C 56.039 0.077 1 855 82 85 GLU CB C 30.735 0.101 1 856 82 85 GLU CG C 35.995 0.3 1 857 82 85 GLU N N 121.466 0.012 1 858 83 86 LYS H H 8.432 0.006 1 859 83 86 LYS HA H 4.253 0.007 1 860 83 86 LYS HB2 H 1.685 0.005 1 861 83 86 LYS HB3 H 1.685 0.005 1 862 83 86 LYS HG2 H 1.362 0.03 2 863 83 86 LYS HG3 H 1.363 0.03 2 864 83 86 LYS HD2 H 1.594 0.002 2 865 83 86 LYS HD3 H 1.589 0.008 2 866 83 86 LYS HE2 H 2.93 0.03 2 867 83 86 LYS HE3 H 2.921 0.03 2 868 83 86 LYS C C 176.553 0.005 1 869 83 86 LYS CA C 56.217 0.263 1 870 83 86 LYS CB C 32.475 0.068 1 871 83 86 LYS CG C 24.723 0.3 1 872 83 86 LYS CD C 29.273 0.112 1 873 83 86 LYS N N 125.048 0.006 1 874 84 87 SER H H 8.228 0.006 1 875 84 87 SER HA H 4.054 0.03 1 876 84 87 SER HB2 H 3.057 0.03 2 877 84 87 SER HB3 H 3.373 0.03 2 878 84 87 SER C C 175.148 0.003 1 879 84 87 SER CA C 58.676 0.184 1 880 84 87 SER CB C 63.284 0.076 1 881 84 87 SER N N 117.226 0.015 1 882 85 88 LYS H H 8.461 0.008 1 883 85 88 LYS HA H 4.408 0.03 1 884 85 88 LYS HB2 H 1.577 0.03 2 885 85 88 LYS HB3 H 1.833 0.03 2 886 85 88 LYS HG2 H 1.281 0.03 2 887 85 88 LYS HG3 H 1.287 0.03 2 888 85 88 LYS HD2 H 1.577 0.03 2 889 85 88 LYS HD3 H 1.574 0.03 2 890 85 88 LYS HE2 H 2.916 0.03 2 891 85 88 LYS HE3 H 2.914 0.03 2 892 85 88 LYS C C 176.214 0.004 1 893 85 88 LYS CA C 55.592 0.122 1 894 85 88 LYS CB C 32.867 0.119 1 895 85 88 LYS CG C 24.683 0.3 1 896 85 88 LYS CD C 29.24 0.3 1 897 85 88 LYS N N 124.994 0.022 1 898 86 89 HIS H H 8.015 0.007 1 899 86 89 HIS HA H 4.371 0.03 1 900 86 89 HIS HB2 H 2.964 0.03 2 901 86 89 HIS HB3 H 3.125 0.03 2 902 86 89 HIS C C 175.302 0.005 1 903 86 89 HIS CA C 55.684 0.117 1 904 86 89 HIS CB C 32.199 0.042 1 905 86 89 HIS N N 121.181 0.019 1 906 87 90 LYS H H 8.039 0.006 1 907 87 90 LYS HA H 5.323 0.005 1 908 87 90 LYS HB2 H 1.613 0.003 2 909 87 90 LYS HB3 H 2.013 0.002 2 910 87 90 LYS HG2 H 1.481 0.013 2 911 87 90 LYS HG3 H 1.483 0.03 2 912 87 90 LYS HD2 H 1.667 0.056 2 913 87 90 LYS HD3 H 1.668 0.056 2 914 87 90 LYS HE2 H 2.932 0.004 2 915 87 90 LYS HE3 H 2.936 0.03 2 916 87 90 LYS C C 175.517 0.3 1 917 87 90 LYS CA C 55.038 0.128 1 918 87 90 LYS CB C 38.395 0.089 1 919 87 90 LYS CG C 25.515 0.3 1 920 87 90 LYS CD C 30.095 0.3 1 921 87 90 LYS CE C 42.745 0.3 1 922 87 90 LYS N N 118.488 0.022 1 923 88 91 PHE H H 9.319 0.009 1 924 88 91 PHE HA H 5.239 0.03 1 925 88 91 PHE HB2 H 2.681 0.03 2 926 88 91 PHE HB3 H 2.65 0.03 2 927 88 91 PHE HD1 H 6.794 0.002 3 928 88 91 PHE HD2 H 6.791 0.03 3 929 88 91 PHE HE1 H 6.275 0.001 3 930 88 91 PHE HE2 H 6.273 0.03 3 931 88 91 PHE C C 174.323 0.003 1 932 88 91 PHE CA C 56.92 0.118 1 933 88 91 PHE CB C 45.221 0.053 1 934 88 91 PHE N N 121.075 0.07 1 935 89 92 MET H H 8.933 0.009 1 936 89 92 MET HA H 5.238 0.03 1 937 89 92 MET HB2 H 1.03 0.03 2 938 89 92 MET HB3 H 1.069 0.03 2 939 89 92 MET HG2 H 1.62 0.03 2 940 89 92 MET HG3 H 1.825 0.03 2 941 89 92 MET C C 174.364 0.006 1 942 89 92 MET CA C 53.951 0.072 1 943 89 92 MET CB C 38.187 0.066 1 944 89 92 MET CG C 30.709 0.3 1 945 89 92 MET N N 120.321 0.066 1 946 90 93 VAL H H 8.821 0.007 1 947 90 93 VAL HA H 4.536 0.03 1 948 90 93 VAL HB H 1.772 0.03 1 949 90 93 VAL HG1 H 0.675 0.03 2 950 90 93 VAL HG2 H 0.679 0.03 2 951 90 93 VAL C C 174.547 0.3 1 952 90 93 VAL CA C 61.587 0.095 1 953 90 93 VAL CB C 32.728 0.081 1 954 90 93 VAL CG1 C 21.055 0.3 2 955 90 93 VAL CG2 C 21.057 0.3 2 956 90 93 VAL N N 126.778 0.024 1 957 91 94 GLN H H 8.921 0.006 1 958 91 94 GLN HA H 5.387 0.03 1 959 91 94 GLN HB2 H 1.557 0.03 2 960 91 94 GLN HB3 H 1.895 0.03 2 961 91 94 GLN HG2 H 2.085 0.03 2 962 91 94 GLN HG3 H 2.193 0.03 2 963 91 94 GLN C C 175.399 0.004 1 964 91 94 GLN CA C 54.239 0.04 1 965 91 94 GLN CB C 32.882 0.119 1 966 91 94 GLN CG C 35.518 0.3 1 967 91 94 GLN N N 129.512 0.026 1 968 92 95 THR H H 9.491 0.005 1 969 92 95 THR HA H 5.839 0.03 1 970 92 95 THR HB H 4.001 0.03 1 971 92 95 THR HG2 H 1.007 0.03 1 972 92 95 THR C C 172.605 0.003 1 973 92 95 THR CA C 58.73 0.052 1 974 92 95 THR CB C 72.835 0.125 1 975 92 95 THR CG2 C 23.882 0.3 1 976 92 95 THR N N 115.414 0.035 1 977 93 96 ILE H H 7.948 0.005 1 978 93 96 ILE HA H 4.357 0.03 1 979 93 96 ILE HB H 1.624 0.03 1 980 93 96 ILE HG12 H 1.085 0.03 2 981 93 96 ILE HG13 H 1.931 0.03 2 982 93 96 ILE HG2 H 0.263 0.03 1 983 93 96 ILE HD1 H 0.238 0.03 1 984 93 96 ILE C C 175.151 0.001 1 985 93 96 ILE CA C 59.865 0.094 1 986 93 96 ILE CB C 42.095 0.078 1 987 93 96 ILE CG1 C 26.343 0.03 1 988 93 96 ILE CG2 C 16.962 0.03 1 989 93 96 ILE CD1 C 13.71 0.03 1 990 93 96 ILE N N 112.547 0.015 1 991 94 97 PHE H H 8.494 0.007 1 992 94 97 PHE HA H 4.547 0.03 1 993 94 97 PHE HB2 H 2.682 0.03 2 994 94 97 PHE HB3 H 2.988 0.03 2 995 94 97 PHE HD1 H 7.305 0.001 3 996 94 97 PHE HD2 H 7.305 0.001 3 997 94 97 PHE HE1 H 7.253 0.005 3 998 94 97 PHE HE2 H 7.253 0.005 3 999 94 97 PHE C C 176.119 0.005 1 1000 94 97 PHE CA C 60.287 0.199 1 1001 94 97 PHE CB C 38.682 0.046 1 1002 94 97 PHE N N 123.437 0.042 1 1003 95 98 ALA H H 8.318 0.006 1 1004 95 98 ALA HA H 4.211 0.03 1 1005 95 98 ALA HB H 1.125 0.03 1 1006 95 98 ALA C C 175.653 0.3 1 1007 95 98 ALA CA C 50.317 0.3 1 1008 95 98 ALA CB C 19.024 0.3 1 1009 95 98 ALA N N 125.406 0.025 1 1010 96 99 PRO HA H 4.719 0.008 1 1011 96 99 PRO HB2 H 2.013 0.004 2 1012 96 99 PRO HB3 H 2.231 0.02 2 1013 96 99 PRO HG2 H 1.78 0.003 2 1014 96 99 PRO HG3 H 1.973 0.002 2 1015 96 99 PRO HD2 H 3.255 0.03 2 1016 96 99 PRO HD3 H 3.644 0.03 2 1017 96 99 PRO CA C 61.545 0.066 1 1018 96 99 PRO CB C 30.522 0.3 1 1019 96 99 PRO CG C 26.753 0.3 1 1020 97 100 PRO HA H 4.182 0.03 1 1021 97 100 PRO HB2 H 2.256 0.03 1 1022 97 100 PRO HB3 H 2.256 0.03 1 1023 97 100 PRO HG2 H 1.81 0.03 2 1024 97 100 PRO HG3 H 1.935 0.03 2 1025 97 100 PRO HD2 H 3.631 0.03 2 1026 97 100 PRO HD3 H 3.632 0.03 2 1027 97 100 PRO C C 176.83 0.3 1 1028 97 100 PRO CA C 64.739 0.026 1 1029 97 100 PRO CB C 32.002 0.3 1 1030 97 100 PRO CG C 27.518 0.3 1 1031 98 101 ASN H H 7.849 0.008 1 1032 98 101 ASN HA H 4.789 0.03 1 1033 98 101 ASN HB2 H 2.638 0.03 2 1034 98 101 ASN HB3 H 2.854 0.03 2 1035 98 101 ASN C C 175.286 0.003 1 1036 98 101 ASN CA C 52.468 0.1 1 1037 98 101 ASN CB C 38.505 0.047 1 1038 98 101 ASN N N 113.569 0.022 1 1039 99 102 THR H H 8.107 0.01 1 1040 99 102 THR HA H 4.125 0.005 1 1041 99 102 THR HB H 4.285 0.011 1 1042 99 102 THR HG2 H 0.907 0.004 1 1043 99 102 THR C C 173.706 0.3 1 1044 99 102 THR CA C 61.232 0.088 1 1045 99 102 THR CB C 68.675 0.142 1 1046 99 102 THR CG2 C 21.593 0.087 1 1047 99 102 THR N N 115.028 0.044 1 1048 100 103 SER H H 8.268 0.01 1 1049 100 103 SER HA H 4.175 0.03 1 1050 100 103 SER HB2 H 3.803 0.03 1 1051 100 103 SER HB3 H 3.803 0.03 1 1052 100 103 SER C C 173.835 0.3 1 1053 100 103 SER CA C 60.213 0.125 1 1054 100 103 SER CB C 63.386 0.13 1 1055 100 103 SER N N 118.168 0.05 1 1056 101 104 ASP H H 8.014 0.006 1 1057 101 104 ASP HA H 4.802 0.03 1 1058 101 104 ASP HB2 H 2.413 0.03 2 1059 101 104 ASP HB3 H 2.786 0.03 2 1060 101 104 ASP C C 176.388 0.01 1 1061 101 104 ASP CA C 52.56 0.098 1 1062 101 104 ASP CB C 41.194 0.023 1 1063 101 104 ASP N N 121.748 0.017 1 1064 102 105 MET H H 8.698 0.011 1 1065 102 105 MET HA H 4.221 0.03 1 1066 102 105 MET HB2 H 2.073 0.03 1 1067 102 105 MET HB3 H 2.073 0.03 1 1068 102 105 MET HG2 H 2.533 0.03 2 1069 102 105 MET HG3 H 2.727 0.03 2 1070 102 105 MET C C 178.193 0.008 1 1071 102 105 MET CA C 56.576 0.056 1 1072 102 105 MET CB C 31.098 0.026 1 1073 102 105 MET CG C 32.317 0.3 1 1074 102 105 MET N N 123.438 0.076 1 1075 103 106 GLU H H 8.187 0.006 1 1076 103 106 GLU HA H 4.17 0.03 1 1077 103 106 GLU HB2 H 2.074 0.03 2 1078 103 106 GLU HB3 H 2.046 0.03 2 1079 103 106 GLU HG2 H 2.294 0.03 1 1080 103 106 GLU HG3 H 2.294 0.03 1 1081 103 106 GLU C C 179.416 0.3 1 1082 103 106 GLU CA C 59.488 0.037 1 1083 103 106 GLU CB C 29.09 0.016 1 1084 103 106 GLU CG C 36.598 0.3 1 1085 103 106 GLU N N 118.766 0.014 1 1086 104 107 ALA H H 7.446 0.007 1 1087 104 107 ALA HA H 4.014 0.03 1 1088 104 107 ALA HB H 1.341 0.03 1 1089 104 107 ALA C C 179.505 0.001 1 1090 104 107 ALA CA C 54.568 0.026 1 1091 104 107 ALA CB C 18.328 0.017 1 1092 104 107 ALA N N 121.859 0.006 1 1093 105 108 VAL H H 7.337 0.006 1 1094 105 108 VAL HA H 3.408 0.03 1 1095 105 108 VAL HB H 1.937 0.03 1 1096 105 108 VAL HG1 H 0.286 0.03 2 1097 105 108 VAL HG2 H 0.817 0.03 2 1098 105 108 VAL C C 178.489 0.004 1 1099 105 108 VAL CA C 65.649 0.016 1 1100 105 108 VAL CB C 31.179 0.083 1 1101 105 108 VAL CG1 C 20.918 0.3 2 1102 105 108 VAL CG2 C 22.733 0.3 2 1103 105 108 VAL N N 117.247 0.008 1 1104 106 109 TRP H H 7.365 0.008 1 1105 106 109 TRP HA H 4.219 0.03 1 1106 106 109 TRP HB2 H 3.03 0.03 2 1107 106 109 TRP HB3 H 3.252 0.03 2 1108 106 109 TRP HD1 H 7.241 0.03 1 1109 106 109 TRP HZ2 H 6.858 0.03 1 1110 106 109 TRP C C 178.992 0.3 1 1111 106 109 TRP CA C 59.504 0.027 1 1112 106 109 TRP CB C 29.444 0.035 1 1113 106 109 TRP N N 116.959 0.014 1 1114 107 110 LYS H H 7.822 0.006 1 1115 107 110 LYS HA H 4.094 0.03 1 1116 107 110 LYS HB2 H 1.898 0.03 1 1117 107 110 LYS HB3 H 1.898 0.03 1 1118 107 110 LYS HG2 H 1.479 0.03 1 1119 107 110 LYS HG3 H 1.479 0.03 1 1120 107 110 LYS HD2 H 1.66 0.03 2 1121 107 110 LYS HD3 H 1.667 0.03 2 1122 107 110 LYS HE2 H 2.921 0.03 1 1123 107 110 LYS HE3 H 2.921 0.03 1 1124 107 110 LYS C C 178.274 0.003 1 1125 107 110 LYS CA C 58.971 0.042 1 1126 107 110 LYS CB C 32.883 0.028 1 1127 107 110 LYS CG C 25.295 0.3 1 1128 107 110 LYS CD C 29.373 0.3 1 1129 107 110 LYS N N 118.576 0.014 1 1130 108 111 GLU H H 7.595 0.007 1 1131 108 111 GLU HA H 4.225 0.03 1 1132 108 111 GLU HB2 H 1.8 0.03 2 1133 108 111 GLU HB3 H 2.084 0.03 2 1134 108 111 GLU HG2 H 2.183 0.03 2 1135 108 111 GLU HG3 H 2.342 0.03 2 1136 108 111 GLU C C 176.332 0.003 1 1137 108 111 GLU CA C 55.787 0.043 1 1138 108 111 GLU CB C 30.116 0.086 1 1139 108 111 GLU CG C 36.381 0.3 1 1140 108 111 GLU N N 115.346 0.038 1 1141 109 112 ALA H H 6.981 0.005 1 1142 109 112 ALA HA H 4.073 0.03 1 1143 109 112 ALA HB H 1.26 0.03 1 1144 109 112 ALA C C 177.704 0.3 1 1145 109 112 ALA CA C 52.74 0.105 1 1146 109 112 ALA CB C 18.894 0.009 1 1147 109 112 ALA N N 123.292 0.006 1 1148 110 113 LYS H H 8.938 0.007 1 1149 110 113 LYS HA H 4.556 0.004 1 1150 110 113 LYS HB2 H 1.587 0.03 2 1151 110 113 LYS HB3 H 1.991 0.011 2 1152 110 113 LYS HE2 H 3.022 0.03 1 1153 110 113 LYS HE3 H 3.022 0.03 1 1154 110 113 LYS C C 176.398 0.3 1 1155 110 113 LYS CA C 54.034 0.015 1 1156 110 113 LYS CB C 31.6 0.1 1 1157 110 113 LYS N N 125.162 0.027 1 1158 111 114 PRO HA H 4.149 0.03 1 1159 111 114 PRO HB2 H 1.944 0.03 2 1160 111 114 PRO HB3 H 2.338 0.03 2 1161 111 114 PRO HG2 H 2.095 0.03 2 1162 111 114 PRO HG3 H 2.025 0.03 2 1163 111 114 PRO HD2 H 3.727 0.03 2 1164 111 114 PRO HD3 H 3.875 0.03 2 1165 111 114 PRO C C 178.321 0.3 1 1166 111 114 PRO CA C 65.781 0.029 1 1167 111 114 PRO CB C 31.888 0.029 1 1168 111 114 PRO CG C 27.699 0.3 1 1169 111 114 PRO CD C 50.083 0.3 1 1170 112 115 ASP H H 8.251 0.005 1 1171 112 115 ASP HA H 4.403 0.03 1 1172 112 115 ASP HB2 H 2.628 0.03 1 1173 112 115 ASP HB3 H 2.628 0.03 1 1174 112 115 ASP C C 176.467 0.005 1 1175 112 115 ASP CA C 54.804 0.118 1 1176 112 115 ASP CB C 39.989 0.119 1 1177 112 115 ASP N N 111.817 0.02 1 1178 113 116 GLU H H 7.934 0.006 1 1179 113 116 GLU HA H 4.268 0.03 1 1180 113 116 GLU HB2 H 2.166 0.03 2 1181 113 116 GLU HB3 H 2.248 0.03 2 1182 113 116 GLU HG2 H 2.251 0.03 1 1183 113 116 GLU HG3 H 2.251 0.03 1 1184 113 116 GLU C C 175.895 0.001 1 1185 113 116 GLU CA C 56.336 0.054 1 1186 113 116 GLU CB C 30.93 0.024 1 1187 113 116 GLU CG C 37.167 0.3 1 1188 113 116 GLU N N 117.483 0.005 1 1189 114 117 LEU H H 6.874 0.006 1 1190 114 117 LEU HA H 4.588 0.03 1 1191 114 117 LEU HB2 H 1.397 0.03 2 1192 114 117 LEU HB3 H 1.729 0.03 2 1193 114 117 LEU HG H 1.692 0.03 1 1194 114 117 LEU HD1 H 0.823 0.03 2 1195 114 117 LEU HD2 H 0.823 0.03 2 1196 114 117 LEU C C 176.991 0.3 1 1197 114 117 LEU CA C 55.101 0.043 1 1198 114 117 LEU CB C 43.566 0.073 1 1199 114 117 LEU CD1 C 24.194 0.3 2 1200 114 117 LEU CD2 C 25.604 0.3 2 1201 114 117 LEU N N 118.982 0.004 1 1202 115 118 MET H H 8.927 0.006 1 1203 115 118 MET HA H 4.484 0.03 1 1204 115 118 MET HB2 H 2.487 0.03 1 1205 115 118 MET HB3 H 2.487 0.03 1 1206 115 118 MET HG2 H 2.287 0.03 2 1207 115 118 MET HG3 H 2.375 0.03 2 1208 115 118 MET C C 175.013 0.3 1 1209 115 118 MET CA C 54.705 0.076 1 1210 115 118 MET CB C 36.185 0.05 1 1211 115 118 MET N N 123.477 0.018 1 1212 116 119 ASP H H 8.519 0.007 1 1213 116 119 ASP HA H 5.426 0.03 1 1214 116 119 ASP HB2 H 2.281 0.03 2 1215 116 119 ASP HB3 H 2.461 0.03 2 1216 116 119 ASP C C 175.232 0.003 1 1217 116 119 ASP CA C 54.076 0.12 1 1218 116 119 ASP CB C 44.618 0.14 1 1219 116 119 ASP N N 118.809 0.031 1 1220 117 120 SER H H 8.051 0.006 1 1221 117 120 SER HA H 4.716 0.03 1 1222 117 120 SER HB2 H 3.295 0.03 2 1223 117 120 SER HB3 H 3.982 0.03 2 1224 117 120 SER C C 172.697 0.001 1 1225 117 120 SER CA C 58.24 0.076 1 1226 117 120 SER CB C 66.046 0.034 1 1227 117 120 SER N N 115.481 0.017 1 1228 118 121 LYS H H 8.844 0.005 1 1229 118 121 LYS HA H 5.202 0.004 1 1230 118 121 LYS HB2 H 1.727 0.03 2 1231 118 121 LYS HB3 H 1.772 0.03 2 1232 118 121 LYS HG2 H 1.082 0.007 2 1233 118 121 LYS HG3 H 1.382 0.006 2 1234 118 121 LYS HD2 H 1.563 0.015 2 1235 118 121 LYS HD3 H 1.579 0.001 2 1236 118 121 LYS HE2 H 2.806 0.003 2 1237 118 121 LYS HE3 H 2.665 0.03 2 1238 118 121 LYS C C 176.089 0.005 1 1239 118 121 LYS CA C 55.488 0.095 1 1240 118 121 LYS CB C 35.09 0.008 1 1241 118 121 LYS CG C 25.841 0.087 1 1242 118 121 LYS CD C 29.391 0.3 1 1243 118 121 LYS N N 123.55 0.011 1 1244 119 122 LEU H H 9.146 0.01 1 1245 119 122 LEU HA H 4.984 0.03 1 1246 119 122 LEU HB2 H 1.29 0.03 1 1247 119 122 LEU HB3 H 1.29 0.03 1 1248 119 122 LEU HG H 1.275 0.03 1 1249 119 122 LEU HD1 H 0.516 0.007 2 1250 119 122 LEU HD2 H 0.53 0.008 2 1251 119 122 LEU C C 176.09 0.001 1 1252 119 122 LEU CA C 54.282 0.049 1 1253 119 122 LEU CB C 46.312 0.041 1 1254 119 122 LEU CG C 28.241 0.047 1 1255 119 122 LEU CD1 C 25.798 0.3 2 1256 119 122 LEU CD2 C 25.996 0.3 2 1257 119 122 LEU N N 122.681 0.044 1 1258 120 123 ARG H H 8.342 0.007 1 1259 120 123 ARG HA H 4.716 0.03 1 1260 120 123 ARG HB2 H 1.928 0.03 1 1261 120 123 ARG HB3 H 1.928 0.03 1 1262 120 123 ARG HG2 H 1.584 0.03 1 1263 120 123 ARG HG3 H 1.584 0.03 1 1264 120 123 ARG HD2 H 3.117 0.03 1 1265 120 123 ARG HD3 H 3.117 0.03 1 1266 120 123 ARG C C 175.28 0.003 1 1267 120 123 ARG CA C 55.206 0.032 1 1268 120 123 ARG CB C 32.158 0.023 1 1269 120 123 ARG CG C 27.549 0.3 1 1270 120 123 ARG CD C 43.376 0.3 1 1271 120 123 ARG N N 120.77 0.011 1 1272 121 124 CYS H H 7.634 0.007 1 1273 121 124 CYS HA H 5.316 0.022 1 1274 121 124 CYS HB2 H 2.814 0.03 1 1275 121 124 CYS HB3 H 2.814 0.03 1 1276 121 124 CYS C C 173.99 0.002 1 1277 121 124 CYS CA C 57.903 0.083 1 1278 121 124 CYS CB C 29.656 0.008 1 1279 121 124 CYS N N 119.09 0.043 1 1280 122 125 VAL H H 9.116 0.007 1 1281 122 125 VAL HA H 4.105 0.03 1 1282 122 125 VAL HB H 1.795 0.03 1 1283 122 125 VAL HG1 H 0.732 0.03 2 1284 122 125 VAL HG2 H 0.869 0.03 2 1285 122 125 VAL C C 173.887 0.003 1 1286 122 125 VAL CA C 61.462 0.093 1 1287 122 125 VAL CB C 35.219 0.059 1 1288 122 125 VAL CG1 C 20.935 0.3 2 1289 122 125 VAL CG2 C 20.948 0.3 2 1290 122 125 VAL N N 124.917 0.052 1 1291 123 126 PHE H H 8.699 0.005 1 1292 123 126 PHE HA H 5.688 0.03 1 1293 123 126 PHE HB2 H 3.063 0.03 2 1294 123 126 PHE HB3 H 3.102 0.03 2 1295 123 126 PHE HD1 H 7.111 0.002 3 1296 123 126 PHE HD2 H 7.109 0.001 3 1297 123 126 PHE HE1 H 6.965 0.006 3 1298 123 126 PHE HE2 H 6.97 0.004 3 1299 123 126 PHE HZ H 6.762 0.002 1 1300 123 126 PHE C C 175.606 0.008 1 1301 123 126 PHE CA C 54.477 0.065 1 1302 123 126 PHE CB C 39.565 0.023 1 1303 123 126 PHE N N 126.336 0.032 1 1304 124 127 GLU H H 9.153 0.006 1 1305 124 127 GLU HA H 4.81 0.03 1 1306 124 127 GLU HB2 H 1.902 0.03 1 1307 124 127 GLU HB3 H 1.902 0.03 1 1308 124 127 GLU HG2 H 2.074 0.03 2 1309 124 127 GLU HG3 H 2.06 0.03 2 1310 124 127 GLU C C 174.637 0.005 1 1311 124 127 GLU CA C 55.036 0.067 1 1312 124 127 GLU CB C 33.384 0.158 1 1313 124 127 GLU CG C 36.587 0.3 1 1314 124 127 GLU N N 123.5 0.045 1 1315 125 128 MET H H 8.734 0.008 1 1316 125 128 MET HA H 4.833 0.001 1 1317 125 128 MET HB2 H 1.782 0.03 2 1318 125 128 MET HB3 H 2.076 0.03 2 1319 125 128 MET HG2 H 2.424 0.03 2 1320 125 128 MET HG3 H 2.576 0.03 2 1321 125 128 MET C C 174.168 0.3 1 1322 125 128 MET CA C 51.671 0.079 1 1323 125 128 MET CB C 32.669 0.3 1 1324 125 128 MET N N 123.725 0.068 1 1325 126 129 PRO HA H 4.341 0.03 1 1326 126 129 PRO HB2 H 2.18 0.03 2 1327 126 129 PRO HB3 H 1.886 0.03 2 1328 126 129 PRO HG2 H 1.811 0.03 2 1329 126 129 PRO HG3 H 1.959 0.03 2 1330 126 129 PRO HD2 H 3.382 0.03 2 1331 126 129 PRO HD3 H 3.52 0.03 2 1332 126 129 PRO C C 176.231 0.3 1 1333 126 129 PRO CA C 63.383 0.122 1 1334 126 129 PRO CB C 32.184 0.037 1 1335 126 129 PRO CG C 27.486 0.3 1 1336 126 129 PRO CD C 50.929 0.3 1 1337 127 130 ASN H H 8.501 0.006 1 1338 127 130 ASN HA H 4.613 0.03 1 1339 127 130 ASN HB2 H 2.741 0.03 1 1340 127 130 ASN HB3 H 2.741 0.03 1 1341 127 130 ASN C C 174.07 0.001 1 1342 127 130 ASN CA C 53.478 0.213 1 1343 127 130 ASN CB C 38.989 0.01 1 1344 127 130 ASN N N 119.271 0.029 1 1345 128 131 GLU H H 7.775 0.009 1 1346 128 131 GLU HA H 4.065 0.001 1 1347 128 131 GLU HB2 H 1.828 0.011 2 1348 128 131 GLU HB3 H 1.992 0.012 2 1349 128 131 GLU HG2 H 2.109 0.012 1 1350 128 131 GLU HG3 H 2.109 0.012 1 1351 128 131 GLU C C 180.821 0.3 1 1352 128 131 GLU CA C 58.05 0.108 1 1353 128 131 GLU CB C 31.328 0.3 1 1354 128 131 GLU N N 125.559 0.04 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCACB HN(CO)CACB HN(CA)CO HNCO H(CCO)NH C(CO)NH HC(CO)NH HCCH_TOCSY '15N-edited TOCSY-HSQC' '15N-filtered 2D-NOESY' '1H15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'oxisterol-binding protein' _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 1 339 2 PRO HA H 4.39 0.03 1 2 339 2 PRO HB2 H 2.226 0.03 2 3 339 2 PRO HB3 H 1.937 0.03 2 4 339 2 PRO HG2 H 1.915 0.03 2 5 339 2 PRO HG3 H 1.861 0.03 2 6 339 2 PRO HD2 H 3.478 0.03 2 7 339 2 PRO HD3 H 3.482 0.03 2 8 339 2 PRO C C 176.961 0.3 1 9 339 2 PRO CA C 63.309 0.033 1 10 339 2 PRO CB C 32.426 0.109 1 11 339 2 PRO CG C 26.941 0.3 1 12 339 2 PRO CD C 49.841 0.3 1 13 340 3 LEU H H 8.44 0.014 1 14 340 3 LEU HA H 4.269 0.03 1 15 340 3 LEU HB2 H 1.575 0.03 1 16 340 3 LEU HB3 H 1.575 0.03 1 17 340 3 LEU HG H 1.506 0.03 1 18 340 3 LEU HD1 H 0.808 0.03 2 19 340 3 LEU HD2 H 0.808 0.03 2 20 340 3 LEU C C 177.888 0.001 1 21 340 3 LEU CA C 55.428 0.072 1 22 340 3 LEU CB C 42.208 0.072 1 23 340 3 LEU CD1 C 23.358 0.3 2 24 340 3 LEU CD2 C 24.785 0.3 2 25 340 3 LEU N N 122.227 0.005 1 26 341 4 GLY H H 8.34 0.014 1 27 341 4 GLY HA2 H 3.914 0.03 2 28 341 4 GLY HA3 H 3.935 0.03 2 29 341 4 GLY C C 174.302 0.001 1 30 341 4 GLY CA C 45.409 0.054 1 31 341 4 GLY N N 109.98 0.008 1 32 342 5 SER H H 8.114 0.012 1 33 342 5 SER HA H 4.26 0.03 1 34 342 5 SER HB2 H 3.754 0.03 2 35 342 5 SER HB3 H 3.673 0.03 2 36 342 5 SER C C 174.447 0.004 1 37 342 5 SER CA C 58.527 0.079 1 38 342 5 SER CB C 63.725 0.129 1 39 342 5 SER N N 115.265 0.006 1 40 343 6 ASP H H 8.33 0.012 1 41 343 6 ASP HA H 4.476 0.03 1 42 343 6 ASP HB2 H 2.492 0.03 1 43 343 6 ASP HB3 H 2.492 0.03 1 44 343 6 ASP C C 176.056 0.002 1 45 343 6 ASP CA C 54.326 0.281 1 46 343 6 ASP CB C 40.857 0.227 1 47 343 6 ASP N N 121.689 0.032 1 48 344 7 HIS H H 8.018 0.012 1 49 344 7 HIS HA H 4.45 0.03 1 50 344 7 HIS HB2 H 2.912 0.03 1 51 344 7 HIS HB3 H 2.912 0.03 1 52 344 7 HIS C C 175.011 0.3 1 53 344 7 HIS CA C 56.322 0.067 1 54 344 7 HIS CB C 30.257 0.034 1 55 344 7 HIS N N 118.801 0.087 1 56 345 8 TRP H H 7.918 0.012 1 57 345 8 TRP HA H 4.569 0.03 1 58 345 8 TRP HB2 H 3.154 0.03 2 59 345 8 TRP HB3 H 3.253 0.03 2 60 345 8 TRP HD1 H 7.163 0.014 1 61 345 8 TRP HE1 H 10.074 0.03 1 62 345 8 TRP HZ2 H 7.447 0.007 1 63 345 8 TRP C C 176.748 0.003 1 64 345 8 TRP CA C 57.308 0.177 1 65 345 8 TRP CB C 29.618 0.163 1 66 345 8 TRP N N 121.537 0.005 1 67 345 8 TRP NE1 N 129.23 0.2 1 68 346 9 GLY H H 8.236 0.012 1 69 346 9 GLY HA2 H 3.813 0.03 1 70 346 9 GLY HA3 H 3.813 0.03 1 71 346 9 GLY C C 174.093 0.001 1 72 346 9 GLY CA C 45.484 0.008 1 73 346 9 GLY N N 110.578 0.006 1 74 347 10 LYS H H 8.053 0.012 1 75 347 10 LYS HA H 4.248 0.03 1 76 347 10 LYS HB2 H 1.807 0.03 1 77 347 10 LYS HB3 H 1.807 0.03 1 78 347 10 LYS HG2 H 1.345 0.03 1 79 347 10 LYS HG3 H 1.345 0.03 1 80 347 10 LYS HD2 H 1.634 0.03 1 81 347 10 LYS HD3 H 1.634 0.03 1 82 347 10 LYS HE2 H 2.918 0.03 1 83 347 10 LYS HE3 H 2.918 0.03 1 84 347 10 LYS C C 177.174 0.002 1 85 347 10 LYS CA C 56.404 0.035 1 86 347 10 LYS CB C 33.103 0.139 1 87 347 10 LYS CG C 24.77 0.3 1 88 347 10 LYS CD C 29.079 0.3 1 89 347 10 LYS CE C 45.425 0.3 1 90 347 10 LYS N N 120.529 0.003 1 91 348 11 GLY H H 8.392 0.013 1 92 348 11 GLY HA2 H 3.874 0.03 1 93 348 11 GLY HA3 H 3.874 0.03 1 94 348 11 GLY C C 173.84 0.001 1 95 348 11 GLY CA C 45.402 0.016 1 96 348 11 GLY N N 109.75 0.01 1 97 349 12 ASP H H 8.174 0.012 1 98 349 12 ASP HA H 4.536 0.03 1 99 349 12 ASP HB2 H 2.593 0.03 1 100 349 12 ASP HB3 H 2.593 0.03 1 101 349 12 ASP C C 176.329 0.004 1 102 349 12 ASP CA C 54.264 0.156 1 103 349 12 ASP CB C 41.275 0.247 1 104 349 12 ASP N N 120.301 0.006 1 105 350 13 MET H H 8.263 0.012 1 106 350 13 MET HA H 4.431 0.03 1 107 350 13 MET HB2 H 1.934 0.03 2 108 350 13 MET HB3 H 2.06 0.03 2 109 350 13 MET HG2 H 2.435 0.03 2 110 350 13 MET HG3 H 2.513 0.03 2 111 350 13 MET C C 176.256 0.003 1 112 350 13 MET CA C 55.544 0.055 1 113 350 13 MET CB C 32.506 0.314 1 114 350 13 MET CG C 32.062 0.3 1 115 350 13 MET N N 120.232 0.004 1 116 351 14 SER H H 8.29 0.013 1 117 351 14 SER HA H 4.362 0.03 1 118 351 14 SER HB2 H 3.807 0.03 1 119 351 14 SER HB3 H 3.807 0.03 1 120 351 14 SER C C 174.361 0.004 1 121 351 14 SER CA C 58.604 0.048 1 122 351 14 SER CB C 63.851 0.121 1 123 351 14 SER N N 116.826 0.006 1 124 352 15 ASP H H 8.352 0.011 1 125 352 15 ASP HA H 4.571 0.03 1 126 352 15 ASP HB2 H 2.571 0.03 2 127 352 15 ASP HB3 H 2.641 0.03 2 128 352 15 ASP C C 176.281 0.002 1 129 352 15 ASP CA C 54.405 0.161 1 130 352 15 ASP CB C 41.3 0.011 1 131 352 15 ASP N N 122.525 0.008 1 132 353 16 GLU H H 8.209 0.012 1 133 353 16 GLU HA H 4.195 0.03 1 134 353 16 GLU HB2 H 1.836 0.03 2 135 353 16 GLU HB3 H 2 0.03 2 136 353 16 GLU HG2 H 2.18 0.03 1 137 353 16 GLU HG3 H 2.18 0.03 1 138 353 16 GLU C C 176.237 0.007 1 139 353 16 GLU CA C 56.712 0.007 1 140 353 16 GLU CB C 30.485 0.174 1 141 353 16 GLU CG C 36.259 0.3 1 142 353 16 GLU N N 120.475 0.072 1 143 354 17 ASP H H 8.252 0.013 1 144 354 17 ASP HA H 4.558 0.03 1 145 354 17 ASP HB2 H 2.542 0.03 2 146 354 17 ASP HB3 H 2.662 0.03 2 147 354 17 ASP C C 175.805 0.3 1 148 354 17 ASP CA C 54.293 0.102 1 149 354 17 ASP CB C 41.401 0.251 1 150 354 17 ASP N N 121.038 0.005 1 151 355 18 ASP H H 8.188 0.011 1 152 355 18 ASP HA H 4.556 0.03 1 153 355 18 ASP HB2 H 2.608 0.03 1 154 355 18 ASP HB3 H 2.608 0.03 1 155 355 18 ASP C C 176.356 0.003 1 156 355 18 ASP CA C 54.189 0.096 1 157 355 18 ASP CB C 41.536 0.263 1 158 355 18 ASP N N 121.038 0.024 1 159 356 19 GLU H H 8.323 0.011 1 160 356 19 GLU HA H 4.225 0.03 1 161 356 19 GLU HB2 H 1.903 0.03 2 162 356 19 GLU HB3 H 1.988 0.03 2 163 356 19 GLU HG2 H 2.169 0.03 1 164 356 19 GLU HG3 H 2.169 0.03 1 165 356 19 GLU C C 176.063 0.004 1 166 356 19 GLU CA C 56.827 0.023 1 167 356 19 GLU CB C 29.77 0.145 1 168 356 19 GLU CG C 36.222 0.3 1 169 356 19 GLU N N 121.266 0.016 1 170 357 20 ASN H H 8.228 0.013 1 171 357 20 ASN HA H 4.613 0.03 1 172 357 20 ASN HB2 H 2.514 0.03 2 173 357 20 ASN HB3 H 2.633 0.03 2 174 357 20 ASN HD21 H 6.904 0.03 2 175 357 20 ASN HD22 H 7.635 0.03 2 176 357 20 ASN C C 174.035 0.002 1 177 357 20 ASN CA C 53.188 0.052 1 178 357 20 ASN CB C 40.253 0.232 1 179 357 20 ASN N N 118.687 0.016 1 180 357 20 ASN ND2 N 113.926 0.001 1 181 358 21 GLU H H 7.887 0.012 1 182 358 21 GLU HA H 4.138 0.03 1 183 358 21 GLU HB2 H 1.641 0.03 2 184 358 21 GLU HB3 H 1.648 0.03 2 185 358 21 GLU HG2 H 1.949 0.03 2 186 358 21 GLU HG3 H 1.744 0.03 2 187 358 21 GLU C C 174.323 0.003 1 188 358 21 GLU CA C 55.818 0.03 1 189 358 21 GLU CB C 30.766 0.101 1 190 358 21 GLU CG C 36.116 0.3 1 191 358 21 GLU N N 120.763 0.01 1 192 359 22 PHE H H 8.107 0.015 1 193 359 22 PHE HA H 4.046 0.025 1 194 359 22 PHE HB2 H 2.383 0.03 2 195 359 22 PHE HB3 H 2.688 0.03 2 196 359 22 PHE HD1 H 6.764 0.03 3 197 359 22 PHE HD2 H 6.764 0.03 3 198 359 22 PHE HE2 H 6.934 0.03 3 199 359 22 PHE C C 174.744 0.003 1 200 359 22 PHE CA C 58.112 0.02 1 201 359 22 PHE CB C 41.516 0.016 1 202 359 22 PHE N N 119.251 0.015 1 203 360 23 PHE H H 8.666 0.012 1 204 360 23 PHE HA H 4.68 0.03 1 205 360 23 PHE HB2 H 2.461 0.03 2 206 360 23 PHE HB3 H 3.24 0.03 2 207 360 23 PHE HD1 H 7.164 0.03 3 208 360 23 PHE HD2 H 7.16 0.03 3 209 360 23 PHE C C 175.267 0.007 1 210 360 23 PHE CA C 56.242 0.06 1 211 360 23 PHE CB C 42.93 0.091 1 212 360 23 PHE N N 119.984 0.063 1 213 361 24 ASP H H 8.979 0.012 1 214 361 24 ASP HA H 4.331 0.03 1 215 361 24 ASP HB2 H 2.382 0.03 2 216 361 24 ASP HB3 H 2.547 0.03 2 217 361 24 ASP C C 175.5 0.009 1 218 361 24 ASP CA C 56.394 0.028 1 219 361 24 ASP CB C 39.782 0.037 1 220 361 24 ASP N N 123.121 0.042 1 221 362 25 ALA H H 8.269 0.014 1 222 362 25 ALA HA H 4.545 0.004 1 223 362 25 ALA HB H 1.16 0.03 1 224 362 25 ALA C C 174.157 0.3 1 225 362 25 ALA CA C 49.119 0.046 1 226 362 25 ALA CB C 18.659 0.3 1 227 362 25 ALA N N 126.097 0.035 1 228 363 26 PRO HA H 4.614 0.03 1 229 363 26 PRO HB2 H 2.258 0.03 2 230 363 26 PRO HB3 H 2.29 0.03 2 231 363 26 PRO HG2 H 2.131 0.03 2 232 363 26 PRO HG3 H 2.343 0.03 2 233 363 26 PRO C C 176.003 0.3 1 234 363 26 PRO CA C 62.784 0.005 1 235 363 26 PRO CB C 32.71 0.049 1 236 363 26 PRO CG C 27.538 0.3 1 237 364 27 GLU H H 8.667 0.015 1 238 364 27 GLU HA H 4.827 0.03 1 239 364 27 GLU HB2 H 2.03 0.03 1 240 364 27 GLU HB3 H 2.03 0.03 1 241 364 27 GLU HG2 H 2.481 0.03 2 242 364 27 GLU HG3 H 2.681 0.03 2 243 364 27 GLU C C 176.542 0.001 1 244 364 27 GLU CA C 57.118 0.035 1 245 364 27 GLU CB C 31.415 0.153 1 246 364 27 GLU CG C 37.028 0.3 1 247 364 27 GLU N N 117.576 0.037 1 248 365 28 ILE H H 7.38 0.014 1 249 365 28 ILE HA H 4.347 0.03 1 250 365 28 ILE HB H 1.701 0.03 1 251 365 28 ILE HG12 H 1.369 0.03 2 252 365 28 ILE HG13 H 1.007 0.03 2 253 365 28 ILE HG2 H 0.798 0.03 1 254 365 28 ILE HD1 H 0.798 0.03 1 255 365 28 ILE C C 174.698 0.003 1 256 365 28 ILE CA C 60.059 0.113 1 257 365 28 ILE CB C 41.552 0.068 1 258 365 28 ILE CG1 C 27.278 0.3 1 259 365 28 ILE CG2 C 17.267 0.3 1 260 365 28 ILE CD1 C 13.504 0.3 1 261 365 28 ILE N N 116.061 0.063 1 262 366 29 ILE H H 8.25 0.013 1 263 366 29 ILE HA H 4.142 0.03 1 264 366 29 ILE HB H 1.617 0.03 1 265 366 29 ILE HG12 H 1.022 0.03 2 266 366 29 ILE HG13 H 1.342 0.03 2 267 366 29 ILE HG2 H 0.644 0.03 1 268 366 29 ILE HD1 H 0.762 0.03 1 269 366 29 ILE C C 175.848 0.3 1 270 366 29 ILE CA C 60.791 0.025 1 271 366 29 ILE CB C 39.161 0.128 1 272 366 29 ILE CG1 C 27.774 0.3 1 273 366 29 ILE CG2 C 12.762 0.3 1 274 366 29 ILE CD1 C 17.488 0.3 1 275 366 29 ILE N N 125.129 0.039 1 276 367 30 THR H H 8.236 0.014 1 277 367 30 THR HA H 4.274 0.03 1 278 367 30 THR HB H 4.038 0.03 1 279 367 30 THR HG2 H 1.111 0.03 1 280 367 30 THR C C 173.971 0.001 1 281 367 30 THR CA C 61.66 0.046 1 282 367 30 THR CB C 69.79 0.04 1 283 367 30 THR CG2 C 21.728 0.3 1 284 367 30 THR N N 120.302 0.018 1 285 368 31 MET H H 8.373 0.013 1 286 368 31 MET HA H 4.73 0.03 1 287 368 31 MET HB2 H 1.877 0.006 2 288 368 31 MET HB3 H 1.992 0.03 2 289 368 31 MET HG2 H 2.475 0.03 2 290 368 31 MET HG3 H 2.555 0.03 2 291 368 31 MET C C 174.052 0.3 1 292 368 31 MET CA C 53.114 0.069 1 293 368 31 MET CB C 32.48 0.3 1 294 368 31 MET N N 124.323 0.006 1 295 369 32 PRO HA H 4.313 0.03 1 296 369 32 PRO HB2 H 1.846 0.03 2 297 369 32 PRO HB3 H 2.221 0.03 2 298 369 32 PRO HG2 H 1.962 0.03 1 299 369 32 PRO HG3 H 1.962 0.03 1 300 369 32 PRO HD2 H 3.604 0.03 2 301 369 32 PRO HD3 H 3.744 0.03 2 302 369 32 PRO C C 176.94 0.3 1 303 369 32 PRO CA C 63.308 0.027 1 304 369 32 PRO CB C 32.067 0.016 1 305 369 32 PRO CG C 27.375 0.3 1 306 370 33 GLU H H 8.552 0.014 1 307 370 33 GLU HA H 4.122 0.03 1 308 370 33 GLU HB2 H 1.902 0.03 1 309 370 33 GLU HB3 H 1.902 0.03 1 310 370 33 GLU HG2 H 2.185 0.03 1 311 370 33 GLU HG3 H 2.185 0.03 1 312 370 33 GLU C C 176.338 0.003 1 313 370 33 GLU CA C 57.065 0.052 1 314 370 33 GLU CB C 30.401 0.177 1 315 370 33 GLU CG C 36.312 0.3 1 316 370 33 GLU N N 120.794 0.004 1 317 371 34 ASN H H 8.374 0.013 1 318 371 34 ASN HA H 4.614 0.03 1 319 371 34 ASN HB2 H 2.688 0.03 2 320 371 34 ASN HB3 H 2.766 0.03 2 321 371 34 ASN HD21 H 6.823 0.03 2 322 371 34 ASN HD22 H 7.532 0.03 2 323 371 34 ASN C C 175.186 0.001 1 324 371 34 ASN CA C 53.273 0.09 1 325 371 34 ASN CB C 38.63 0.192 1 326 371 34 ASN N N 119.068 0.006 1 327 371 34 ASN ND2 N 112.585 0.001 1 328 372 35 LEU H H 8.117 0.012 1 329 372 35 LEU HA H 4.233 0.03 1 330 372 35 LEU HB2 H 1.524 0.03 1 331 372 35 LEU HB3 H 1.524 0.03 1 332 372 35 LEU HG H 1.524 0.03 1 333 372 35 LEU HD1 H 0.811 0.03 2 334 372 35 LEU HD2 H 0.811 0.03 2 335 372 35 LEU C C 177.874 0.3 1 336 372 35 LEU CA C 55.527 0.065 1 337 372 35 LEU CB C 42.136 0.079 1 338 372 35 LEU CG C 26.37 0.3 1 339 372 35 LEU CD1 C 23.163 0.3 2 340 372 35 LEU CD2 C 25.019 0.3 2 341 372 35 LEU N N 122.396 0.01 1 342 373 36 GLY H H 8.294 0.013 1 343 373 36 GLY HA2 H 3.818 0.03 1 344 373 36 GLY HA3 H 3.818 0.03 1 345 373 36 GLY C C 174.123 0.001 1 346 373 36 GLY CA C 45.575 0.047 1 347 373 36 GLY N N 108.605 0.031 1 348 374 37 HIS H H 8.025 0.017 1 349 374 37 HIS HA H 4.573 0.03 1 350 374 37 HIS HB2 H 3.034 0.03 1 351 374 37 HIS HB3 H 3.034 0.03 1 352 374 37 HIS C C 175.336 0.002 1 353 374 37 HIS CA C 56.214 0.125 1 354 374 37 HIS CB C 30.501 0.14 1 355 374 37 HIS N N 119.056 0.12 1 356 375 38 LYS H H 8.201 0.014 1 357 375 38 LYS HA H 4.215 0.03 1 358 375 38 LYS HB2 H 1.714 0.03 1 359 375 38 LYS HB3 H 1.714 0.03 1 360 375 38 LYS HG2 H 1.289 0.03 1 361 375 38 LYS HG3 H 1.289 0.03 1 362 375 38 LYS HD2 H 1.612 0.03 2 363 375 38 LYS HD3 H 1.616 0.03 2 364 375 38 LYS HE2 H 2.9 0.03 1 365 375 38 LYS HE3 H 2.9 0.03 1 366 375 38 LYS C C 176.471 0.004 1 367 375 38 LYS CA C 56.358 0.059 1 368 375 38 LYS CB C 32.85 0.041 1 369 375 38 LYS CG C 24.781 0.3 1 370 375 38 LYS CD C 29.059 0.3 1 371 375 38 LYS CE C 42.026 0.3 1 372 375 38 LYS N N 122.343 0.027 1 373 376 39 ARG H H 8.403 0.012 1 374 376 39 ARG HA H 4.329 0.03 1 375 376 39 ARG HB2 H 1.726 0.03 2 376 376 39 ARG HB3 H 1.785 0.03 2 377 376 39 ARG HG2 H 1.545 0.03 1 378 376 39 ARG HG3 H 1.545 0.03 1 379 376 39 ARG HD2 H 3.084 0.03 1 380 376 39 ARG HD3 H 3.084 0.03 1 381 376 39 ARG C C 176.534 0.001 1 382 376 39 ARG CA C 56.228 0.111 1 383 376 39 ARG CB C 30.718 0.055 1 384 376 39 ARG CG C 27.072 0.3 1 385 376 39 ARG CD C 43.309 0.3 1 386 376 39 ARG N N 122.512 0.055 1 387 377 40 THR H H 8.169 0.015 1 388 377 40 THR HA H 4.301 0.03 1 389 377 40 THR HB H 4.177 0.03 1 390 377 40 THR HG2 H 1.133 0.03 1 391 377 40 THR C C 175.036 0.002 1 392 377 40 THR CA C 61.968 0.052 1 393 377 40 THR CB C 69.881 0.035 1 394 377 40 THR CG2 C 21.532 0.3 1 395 377 40 THR N N 115.157 0.016 1 396 378 41 GLY H H 8.416 0.013 1 397 378 41 GLY HA2 H 3.94 0.03 1 398 378 41 GLY HA3 H 3.94 0.03 1 399 378 41 GLY C C 174.128 0.3 1 400 378 41 GLY CA C 45.433 0.073 1 401 378 41 GLY N N 111.147 0.015 1 402 379 42 SER H H 8.192 0.016 1 403 379 42 SER HA H 4.327 0.001 1 404 379 42 SER HB2 H 3.711 0.03 1 405 379 42 SER HB3 H 3.711 0.03 1 406 379 42 SER C C 174.427 0.3 1 407 379 42 SER CA C 58.613 0.061 1 408 379 42 SER CB C 63.981 0.074 1 409 379 42 SER N N 115.472 0.039 1 stop_ save_