data_15166 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pac1-Rshort N-terminal EC domain Pacap(6-38) complex ; _BMRB_accession_number 15166 _BMRB_flat_file_name bmr15166.str _Entry_type original _Submission_date 2007-03-08 _Accession_date 2007-03-08 _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 Olejniczak Edward T. . 2 Sun Chaohong . . 3 Song Danying . . 4 Davis-taber Rachel A. . 5 Barrett Leo W. . 6 Scott Victoria E. . 7 Richardson Paul L. . 8 Pereda-lopez Ana . . 9 Uchic Marie E. . 10 Solomon Larry R. . 11 Lake Marc R. . 12 Walter Karl A. . 13 Hajduk Philip J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 446 "13C chemical shifts" 380 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-07 original author . stop_ _Original_release_date 2008-02-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and mutational analysis of pituitary adenylate cyclase-activating polypeptide binding to the extracellular domain of PAC1-RS' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17470806 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Chaohong . . 2 Song Danying . . 3 Davis-taber Rachel A. . 4 Barrett Leo W. . 5 Scott Victoria E. . 6 Richardson Paul L. . 7 Pereda-lopez Ana . . 8 Uchic Marie E. . 9 Solomon Larry R. . 10 Lake Marc R. . 11 Walter Karl A. . 12 Hajduk Philip J. . 13 Olejniczak Edward T. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 104 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7875 _Page_last 7880 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pac1r/pacap _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pac1r Nterm ec' $pac1-R_N-terminal_EC_domain pacap(6-38) $PACAP_(6-38) 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_pac1-R_N-terminal_EC_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pac1-R_N-terminal_EC_domain _Molecular_mass 16015.379 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MGSMAHSDGIFKKEQAMCLE KIQRANELMGFNDSSPGCPG MWDNITCWKPAHVGEMVLVS CPELFRIFNPDQDMGVVSRN CTEDGWSEPFPHYFDACGFD EYESET ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 MET 2 18 GLY 3 19 SER 4 20 MET 5 21 ALA 6 22 HIS 7 23 SER 8 24 ASP 9 25 GLY 10 26 ILE 11 27 PHE 12 28 LYS 13 29 LYS 14 30 GLU 15 31 GLN 16 32 ALA 17 33 MET 18 34 CYS 19 35 LEU 20 36 GLU 21 37 LYS 22 38 ILE 23 39 GLN 24 40 ARG 25 41 ALA 26 42 ASN 27 43 GLU 28 44 LEU 29 45 MET 30 46 GLY 31 47 PHE 32 48 ASN 33 49 ASP 34 50 SER 35 51 SER 36 52 PRO 37 53 GLY 38 54 CYS 39 55 PRO 40 56 GLY 41 57 MET 42 58 TRP 43 59 ASP 44 60 ASN 45 61 ILE 46 62 THR 47 63 CYS 48 64 TRP 49 65 LYS 50 66 PRO 51 67 ALA 52 68 HIS 53 69 VAL 54 70 GLY 55 71 GLU 56 72 MET 57 73 VAL 58 74 LEU 59 75 VAL 60 76 SER 61 77 CYS 62 78 PRO 63 79 GLU 64 80 LEU 65 81 PHE 66 82 ARG 67 83 ILE 68 84 PHE 69 85 ASN 70 86 PRO 71 87 ASP 72 88 GLN 73 89 ASP 74 90 MET 75 91 GLY 76 92 VAL 77 93 VAL 78 94 SER 79 95 ARG 80 96 ASN 81 97 CYS 82 98 THR 83 99 GLU 84 100 ASP 85 101 GLY 86 102 TRP 87 103 SER 88 104 GLU 89 105 PRO 90 106 PHE 91 107 PRO 92 108 HIS 93 109 TYR 94 110 PHE 95 111 ASP 96 112 ALA 97 113 CYS 98 114 GLY 99 115 PHE 100 116 ASP 101 117 GLU 102 118 TYR 103 119 GLU 104 120 SER 105 121 GLU 106 122 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2JOD "Pac1-Rshort N-Terminal Ec Domain Pacap(6-38) Complex" 100.00 106 100.00 100.00 4.75e-73 PDB 3N94 "Crystal Structure Of Human Pituitary Adenylate Cyclase 1 Receptor- Short N-Terminal Extracellular Domain" 89.62 475 98.95 98.95 2.30e-65 REF NP_001186566 "pituitary adenylate cyclase-activating polypeptide type I receptor isoform 4 precursor [Homo sapiens]" 95.28 447 99.01 99.01 9.52e-67 REF XP_001166687 "PREDICTED: pituitary adenylate cyclase-activating polypeptide type I receptor isoform X8 [Pan troglodytes]" 95.28 447 99.01 99.01 9.52e-67 REF XP_003833436 "PREDICTED: pituitary adenylate cyclase-activating polypeptide type I receptor isoform X17 [Pan paniscus]" 95.28 447 98.02 99.01 2.10e-66 REF XP_004045318 "PREDICTED: pituitary adenylate cyclase-activating polypeptide type I receptor isoform 2 [Gorilla gorilla gorilla]" 95.28 447 99.01 99.01 9.52e-67 REF XP_007979874 "PREDICTED: pituitary adenylate cyclase-activating polypeptide type I receptor isoform X5 [Chlorocebus sabaeus]" 94.34 581 98.00 98.00 6.04e-63 stop_ save_ save_PACAP_(6-38) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PACAP_(6-38) _Molecular_mass 4036.852 _Mol_thiol_state 'not present' _Details . _Residue_count 32 _Mol_residue_sequence ; FTDSYSRYRKQMAVKKYLAA VLGKRYKQRVKNK ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 THR 3 ASP 4 SER 5 TYR 6 SER 7 ARG 8 TYR 9 ARG 10 LYS 11 GLN 12 MET 13 ALA 14 VAL 15 LYS 16 LYS 17 TYR 18 LEU 19 ALA 20 ALA 21 VAL 22 LEU 23 GLY 24 LYS 25 ARG 26 TYR 27 LYS 28 GLN 29 ARG 30 VAL 31 LYS 32 ASN 33 LYS 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 BMRB 11059 PACAP27 63.64 27 100.00 100.00 2.04e-04 PDB 2D2P "The Solution Structure Of Micelle-Bound Peptide" 100.00 39 100.00 100.00 7.76e-13 PDB 2JOD "Pac1-Rshort N-Terminal Ec Domain Pacap(6-38) Complex" 100.00 33 100.00 100.00 1.05e-12 DBJ BAA28355 "PACAP ligand precursor [Mus musculus]" 100.00 175 100.00 100.00 2.45e-12 DBJ BAC37673 "unnamed protein product [Mus musculus]" 100.00 170 100.00 100.00 2.12e-12 DBJ BAE22234 "unnamed protein product [Mus musculus]" 100.00 175 100.00 100.00 2.45e-12 DBJ BAG35881 "unnamed protein product [Homo sapiens]" 100.00 176 100.00 100.00 9.46e-13 DBJ BAH11708 "unnamed protein product [Homo sapiens]" 100.00 315 100.00 100.00 3.24e-12 EMBL CAA42962 "PACAP precursor [Homo sapiens]" 100.00 176 100.00 100.00 9.46e-13 EMBL CAA56564 "pituitary adenylate cyclase activating polypeptide [Rattus rattus]" 100.00 175 100.00 100.00 2.87e-12 EMBL CAG29646 "adenylate cyclase activating peptide, pituitary 1 [Sus scrofa]" 100.00 176 100.00 100.00 2.34e-12 EMBL CDQ56897 "unnamed protein product [Oncorhynchus mykiss]" 72.73 238 100.00 100.00 5.00e-06 EMBL CDQ74600 "unnamed protein product [Oncorhynchus mykiss]" 72.73 200 100.00 100.00 4.99e-06 GB AAA31575 "pituitary adenylate cyclase activating polypeptide precursor [Ovis sp.]" 100.00 176 100.00 100.00 1.88e-12 GB AAA41791 "pituitary adenylate cyclase activating polypeptide precursor protein [Rattus norvegicus]" 100.00 175 100.00 100.00 2.55e-12 GB AAB20402 "pituitary adenylate cyclase-activating polypeptide, PACAP [Rana ridibunda=frogs, Peptide, 38 aa]" 100.00 38 96.97 100.00 1.07e-12 GB AAB21469 "pituitary adenylate cyclase activating polypeptide [Ovis aries]" 100.00 176 100.00 100.00 1.88e-12 GB AAB21470 "pituitary adenylate cyclase activating polypeptide [Homo sapiens]" 100.00 176 100.00 100.00 9.46e-13 REF NP_001001291 "glucagon family neuropeptides precursor [Gallus gallus]" 100.00 172 100.00 100.00 2.25e-12 REF NP_001001544 "pituitary adenylate cyclase-activating polypeptide precursor [Sus scrofa]" 100.00 176 100.00 100.00 2.34e-12 REF NP_001009776 "pituitary adenylate cyclase-activating polypeptide precursor [Ovis aries]" 100.00 176 100.00 100.00 1.88e-12 REF NP_001040020 "pituitary adenylate cyclase-activating polypeptide precursor [Bos taurus]" 100.00 176 100.00 100.00 1.82e-12 REF NP_001081947 "adenylate cyclase activating polypeptide 1 (pituitary) precursor [Xenopus laevis]" 100.00 171 96.97 100.00 3.24e-12 SP O70176 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 100.00 175 100.00 100.00 2.45e-12 SP P0DJ95 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 84.85 56 100.00 100.00 2.53e-09 SP P13589 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 100.00 175 100.00 100.00 2.55e-12 SP P16613 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 100.00 176 100.00 100.00 1.88e-12 SP P18509 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 100.00 176 100.00 100.00 1.02e-12 TPG DAA15829 "TPA: pituitary adenylate cyclase-activating polypeptide [Bos taurus]" 100.00 176 100.00 100.00 1.82e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pac1-R_N-terminal_EC_domain Human 9606 Eukaryota Metazoa Homo sapiens $PACAP_(6-38) Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $pac1-R_N-terminal_EC_domain 'recombinant technology' . Escherichia coli . 'not applicable' $PACAP_(6-38) 'recombinant technology' . Escherichia coli . 'not applicable' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $pac1-R_N-terminal_EC_domain . mM 0.5 1 '[U-100% 13C; U-100% 15N]' $PACAP_(6-38) . mM 0.5 1 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl carbon' ppm 0 external direct . . . 1 water H 1 protons ppm 4.74 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 116.3 external direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'pac1r Nterm ec' _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 20 4 MET C C 175.3820 0.50 1 2 20 4 MET CA C 55.5480 0.50 1 3 20 4 MET CB C 32.9110 0.50 1 4 21 5 ALA H H 8.2630 0.05 1 5 21 5 ALA HA H 4.2400 0.05 1 6 21 5 ALA HB H 1.2380 0.05 1 7 21 5 ALA C C 173.8960 0.50 1 8 21 5 ALA CA C 52.4590 0.50 1 9 21 5 ALA CB C 19.2750 0.50 1 10 21 5 ALA N N 124.5880 0.50 1 11 23 7 SER CA C 58.5600 0.50 1 12 23 7 SER CB C 63.8190 0.50 1 13 24 8 ASP H H 8.4310 0.05 1 14 24 8 ASP HB2 H 2.6750 0.05 2 15 24 8 ASP C C 174.2070 0.50 1 16 24 8 ASP CA C 55.1950 0.50 1 17 24 8 ASP CB C 41.2890 0.50 1 18 24 8 ASP N N 122.1200 0.50 1 19 25 9 GLY H H 8.3630 0.05 1 20 25 9 GLY HA2 H 4.6980 0.05 2 21 25 9 GLY HA3 H 3.9260 0.05 2 22 25 9 GLY CA C 46.1480 0.50 1 23 25 9 GLY N N 107.9150 0.50 1 24 26 10 ILE H H 7.8860 0.05 1 25 26 10 ILE HA H 3.9320 0.05 1 26 26 10 ILE HB H 1.7080 0.05 1 27 26 10 ILE HG12 H 0.9976 0.05 1 28 26 10 ILE HG13 H 1.2240 0.05 2 29 26 10 ILE HG2 H 0.3718 0.05 1 30 26 10 ILE HD1 H 0.7069 0.05 1 31 26 10 ILE C C 174.4840 0.50 1 32 26 10 ILE CA C 62.5540 0.50 1 33 26 10 ILE CB C 38.1150 0.50 1 34 26 10 ILE CG1 C 27.3800 0.50 1 35 26 10 ILE CG2 C 16.8380 0.50 1 36 26 10 ILE CD1 C 13.7210 0.50 1 37 26 10 ILE N N 120.2310 0.50 1 38 27 11 PHE H H 8.2070 0.05 1 39 27 11 PHE HA H 4.5820 0.05 1 40 27 11 PHE HB2 H 3.3419 0.05 2 41 27 11 PHE HB3 H 3.0845 0.05 2 42 27 11 PHE HD1 H 7.2565 0.05 1 43 27 11 PHE HD2 H 7.2565 0.05 1 44 27 11 PHE HE1 H 7.1410 0.05 1 45 27 11 PHE HE2 H 7.1410 0.05 1 46 27 11 PHE C C 175.3210 0.50 1 47 27 11 PHE CA C 59.1600 0.50 1 48 27 11 PHE CB C 38.8250 0.50 1 49 27 11 PHE CD1 C 131.5320 0.50 1 50 27 11 PHE CD2 C 131.5320 0.50 1 51 27 11 PHE CE1 C 131.0826 0.50 1 52 27 11 PHE CE2 C 131.0826 0.50 1 53 27 11 PHE N N 120.9500 0.50 1 54 29 13 LYS H H 8.1460 0.05 1 55 29 13 LYS HA H 3.9910 0.05 1 56 29 13 LYS HB2 H 1.8310 0.05 2 57 29 13 LYS HG2 H 1.4290 0.05 2 58 29 13 LYS HG3 H 1.3282 0.05 2 59 29 13 LYS HD2 H 1.6630 0.05 2 60 29 13 LYS C C 172.8020 0.50 1 61 29 13 LYS CA C 58.6710 0.50 1 62 29 13 LYS CB C 31.9700 0.50 1 63 29 13 LYS CG C 24.7190 0.50 1 64 29 13 LYS CD C 28.9780 0.50 1 65 29 13 LYS CE C 41.7690 0.50 1 66 29 13 LYS N N 121.3160 0.50 1 67 30 14 GLU H H 8.5640 0.05 1 68 30 14 GLU HA H 3.8025 0.05 1 69 30 14 GLU HB2 H 2.0080 0.05 2 70 30 14 GLU HB3 H 2.2950 0.05 2 71 30 14 GLU HG2 H 2.4040 0.05 2 72 30 14 GLU C C 172.4470 0.50 1 73 30 14 GLU CA C 60.2190 0.50 1 74 30 14 GLU CB C 28.8760 0.50 1 75 30 14 GLU N N 119.8530 0.50 1 76 31 15 GLN H H 7.8240 0.05 1 77 31 15 GLN C C 174.2510 0.50 1 78 31 15 GLN CA C 58.7010 0.50 1 79 31 15 GLN CB C 28.2050 0.50 1 80 31 15 GLN CG C 32.6140 0.50 1 81 31 15 GLN N N 121.4070 0.50 1 82 32 16 ALA H H 7.4610 0.05 1 83 32 16 ALA HA H 3.8340 0.05 1 84 32 16 ALA HB H 1.3740 0.05 1 85 32 16 ALA C C 170.4040 0.50 1 86 32 16 ALA CA C 55.0060 0.50 1 87 32 16 ALA CB C 17.5010 0.50 1 88 32 16 ALA N N 120.5540 0.50 1 89 33 17 MET H H 7.9740 0.05 1 90 33 17 MET HA H 4.1760 0.05 1 91 33 17 MET HB2 H 2.0310 0.05 2 92 33 17 MET HG2 H 2.6750 0.05 2 93 33 17 MET HG3 H 2.5180 0.05 2 94 33 17 MET C C 172.5720 0.50 1 95 33 17 MET CA C 58.4350 0.50 1 96 33 17 MET CB C 32.8330 0.50 1 97 33 17 MET CG C 31.8530 0.50 1 98 33 17 MET N N 116.5620 0.50 1 99 34 18 CYS H H 7.8830 0.05 1 100 34 18 CYS HA H 4.5651 0.05 1 101 34 18 CYS HB2 H 3.3979 0.05 2 102 34 18 CYS HB3 H 2.9245 0.05 2 103 34 18 CYS C C 175.4520 0.50 1 104 34 18 CYS CA C 57.8660 0.50 1 105 34 18 CYS CB C 35.6480 0.50 1 106 34 18 CYS N N 118.1470 0.50 1 107 35 19 LEU H H 8.1770 0.05 1 108 35 19 LEU HA H 3.9810 0.05 1 109 35 19 LEU HB2 H 1.7140 0.05 2 110 35 19 LEU HB3 H 1.4900 0.05 2 111 35 19 LEU HG H 1.7920 0.05 1 112 35 19 LEU HD1 H 0.8090 0.05 2 113 35 19 LEU HD2 H 0.8933 0.05 2 114 35 19 LEU C C 171.4790 0.50 1 115 35 19 LEU CA C 58.3010 0.50 1 116 35 19 LEU CB C 40.1700 0.50 1 117 35 19 LEU CG C 27.3850 0.50 1 118 35 19 LEU CD1 C 24.6160 0.50 1 119 35 19 LEU CD2 C 22.1830 0.50 1 120 35 19 LEU N N 117.5130 0.50 1 121 36 20 GLU H H 7.5600 0.05 1 122 36 20 GLU HA H 4.0910 0.05 1 123 36 20 GLU HB2 H 2.1600 0.05 2 124 36 20 GLU HB3 H 2.1130 0.05 2 125 36 20 GLU HG2 H 2.4430 0.05 2 126 36 20 GLU C C 172.7310 0.50 1 127 36 20 GLU CA C 59.5850 0.50 1 128 36 20 GLU CB C 29.4350 0.50 1 129 36 20 GLU N N 118.1040 0.50 1 130 37 21 LYS H H 7.8330 0.05 1 131 37 21 LYS HA H 4.0660 0.05 1 132 37 21 LYS HB2 H 2.0740 0.05 2 133 37 21 LYS HG2 H 1.6250 0.05 2 134 37 21 LYS HG3 H 1.4680 0.05 2 135 37 21 LYS HD2 H 1.6610 0.05 2 136 37 21 LYS C C 170.7370 0.50 1 137 37 21 LYS CA C 59.5850 0.50 1 138 37 21 LYS CB C 32.4160 0.50 1 139 37 21 LYS CG C 25.0840 0.50 1 140 37 21 LYS CD C 29.2070 0.50 1 141 37 21 LYS N N 119.6090 0.50 1 142 38 22 ILE H H 8.8760 0.05 1 143 38 22 ILE HA H 3.8190 0.05 1 144 38 22 ILE HB H 1.9370 0.05 1 145 38 22 ILE HG12 H 1.6998 0.05 1 146 38 22 ILE HG13 H 1.2905 0.05 2 147 38 22 ILE HG2 H 0.9602 0.05 1 148 38 22 ILE HD1 H 0.8170 0.05 1 149 38 22 ILE C C 174.0100 0.50 1 150 38 22 ILE CA C 64.8270 0.50 1 151 38 22 ILE CB C 38.1260 0.50 1 152 38 22 ILE CG1 C 28.0650 0.50 1 153 38 22 ILE CG2 C 18.4720 0.50 1 154 38 22 ILE CD1 C 14.0990 0.50 1 155 38 22 ILE N N 118.1410 0.50 1 156 39 23 GLN H H 7.8980 0.05 1 157 39 23 GLN HA H 4.1137 0.05 1 158 39 23 GLN HB2 H 2.1959 0.05 2 159 39 23 GLN HB3 H 2.3068 0.05 2 160 39 23 GLN HG2 H 2.4830 0.05 2 161 39 23 GLN C C 172.4240 0.50 1 162 39 23 GLN CA C 59.4070 0.50 1 163 39 23 GLN CB C 27.9820 0.50 1 164 39 23 GLN CG C 33.8820 0.50 1 165 39 23 GLN N N 120.5840 0.50 1 166 40 24 ARG H H 7.6340 0.05 1 167 40 24 ARG HA H 4.1850 0.05 1 168 40 24 ARG HB2 H 1.9310 0.05 2 169 40 24 ARG HG2 H 1.7640 0.05 2 170 40 24 ARG HD2 H 3.2470 0.05 2 171 40 24 ARG C C 172.7710 0.50 1 172 40 24 ARG CA C 57.9410 0.50 1 173 40 24 ARG CB C 29.9720 0.50 1 174 40 24 ARG CG C 26.8540 0.50 1 175 40 24 ARG CD C 42.9110 0.50 1 176 40 24 ARG N N 117.4160 0.50 1 177 41 25 ALA H H 7.9884 0.05 1 178 41 25 ALA HA H 4.1690 0.05 1 179 41 25 ALA HB H 1.4690 0.05 1 180 41 25 ALA C C 171.2310 0.50 1 181 41 25 ALA CA C 54.7770 0.50 1 182 41 25 ALA CB C 18.5930 0.50 1 183 41 25 ALA N N 121.3640 0.50 1 184 42 26 ASN H H 8.8278 0.05 1 185 42 26 ASN HA H 4.4515 0.05 1 186 42 26 ASN HB2 H 3.0510 0.05 2 187 42 26 ASN HB3 H 2.8870 0.05 2 188 42 26 ASN C C 172.8590 0.50 1 189 42 26 ASN CA C 55.5370 0.50 1 190 42 26 ASN CB C 37.6650 0.50 1 191 42 26 ASN ND2 N 107.7520 0.50 1 192 43 27 GLU H H 7.6800 0.05 1 193 43 27 GLU HA H 4.0770 0.05 1 194 43 27 GLU HB2 H 2.1750 0.05 2 195 43 27 GLU CA C 58.8310 0.50 1 196 43 27 GLU CB C 29.6520 0.50 1 197 43 27 GLU N N 119.5850 0.50 1 198 44 28 LEU H H 7.78 0.05 1 199 44 28 LEU HA H 4.2210 0.05 1 200 44 28 LEU HB2 H 1.7920 0.05 2 201 44 28 LEU HB3 H 1.6070 0.05 2 202 44 28 LEU HG H 1.7410 0.05 1 203 44 28 LEU HD1 H 0.8770 0.05 2 204 44 28 LEU HD2 H 0.8920 0.05 2 205 44 28 LEU C C 172.5350 0.50 1 206 44 28 LEU CA C 56.8820 0.50 1 207 44 28 LEU CB C 42.2260 0.50 1 208 44 28 LEU CG C 26.9230 0.50 1 209 44 28 LEU CD1 C 23.2680 0.50 1 210 44 28 LEU CD2 C 24.8210 0.50 1 211 44 28 LEU N N 119.0000 0.50 1 212 45 29 MET H H 7.7680 0.05 1 213 45 29 MET HA H 4.1990 0.05 1 214 45 29 MET HB2 H 1.7750 0.05 2 215 45 29 MET HB3 H 1.5760 0.05 2 216 45 29 MET HG2 H 2.4790 0.05 2 217 45 29 MET C C 174.2230 0.50 1 218 45 29 MET CA C 56.1840 0.50 1 219 45 29 MET CB C 32.8170 0.50 1 220 45 29 MET CG C 32.2560 0.50 1 221 45 29 MET CE C 16.5670 0.50 1 222 45 29 MET N N 116.1970 0.50 1 223 46 30 GLY H H 7.7400 0.05 1 224 46 30 GLY HA2 H 3.8640 0.05 2 225 46 30 GLY C C 176.2130 0.50 1 226 46 30 GLY CA C 46.4420 0.50 1 227 46 30 GLY N N 107.1780 0.50 1 228 47 31 PHE H H 8.0040 0.05 1 229 47 31 PHE HA H 4.6620 0.05 1 230 47 31 PHE HB2 H 3.2100 0.05 2 231 47 31 PHE HB3 H 2.9250 0.05 2 232 47 31 PHE HD1 H 7.2080 0.05 1 233 47 31 PHE HD2 H 7.2080 0.05 1 234 47 31 PHE HE1 H 7.0577 0.05 1 235 47 31 PHE HE2 H 7.0577 0.05 1 236 47 31 PHE HZ H 6.8769 0.05 1 237 47 31 PHE CA C 57.9370 0.50 1 238 47 31 PHE CB C 39.0290 0.50 1 239 47 31 PHE CD1 C 131.2530 0.50 1 240 47 31 PHE CD2 C 131.2530 0.50 1 241 47 31 PHE CZ C 129.3632 0.50 1 242 47 31 PHE N N 119.0550 0.50 1 243 48 32 ASN H H 8.3100 0.05 1 244 48 32 ASN HA H 4.4230 0.05 1 245 48 32 ASN HB2 H 2.8970 0.05 2 246 48 32 ASN HB3 H 2.5610 0.05 2 247 48 32 ASN C C 176.0960 0.50 1 248 48 32 ASN CA C 53.0890 0.50 1 249 48 32 ASN CB C 38.9000 0.50 1 250 48 32 ASN N N 118.9880 0.50 1 251 49 33 ASP H H 8.2690 0.05 1 252 49 33 ASP HA H 4.4710 0.05 1 253 49 33 ASP HB2 H 2.6420 0.05 2 254 49 33 ASP HB3 H 2.7318 0.05 2 255 49 33 ASP C C 174.7040 0.50 1 256 49 33 ASP CA C 55.8540 0.50 1 257 49 33 ASP CB C 40.7590 0.50 1 258 49 33 ASP N N 118.4450 0.50 1 259 50 34 SER H H 8.1770 0.05 1 260 50 34 SER HA H 4.4893 0.05 1 261 50 34 SER HB2 H 3.9144 0.05 2 262 50 34 SER C C 177.0280 0.50 1 263 50 34 SER CA C 58.6710 0.50 1 264 50 34 SER CB C 63.4680 0.50 1 265 50 34 SER N N 113.3940 0.50 1 266 51 35 SER H H 7.8360 0.05 1 267 51 35 SER HA H 4.6990 0.05 1 268 51 35 SER HB2 H 3.7840 0.05 2 269 51 35 SER HB3 H 3.5760 0.05 2 270 51 35 SER CA C 56.3420 0.50 1 271 51 35 SER CB C 62.8280 0.50 1 272 51 35 SER N N 118.0250 0.50 1 273 52 36 PRO HA H 4.5148 0.05 1 274 52 36 PRO HB2 H 2.2010 0.05 2 275 52 36 PRO HB3 H 1.8640 0.05 2 276 52 36 PRO HG2 H 1.9806 0.05 2 277 52 36 PRO HD2 H 3.6630 0.05 2 278 52 36 PRO C C 174.2750 0.50 1 279 52 36 PRO CA C 62.8480 0.50 1 280 52 36 PRO CB C 32.3700 0.50 1 281 52 36 PRO CG C 27.4630 0.50 1 282 52 36 PRO CD C 50.2150 0.50 1 283 53 37 GLY H H 8.1320 0.05 1 284 53 37 GLY HA2 H 4.0480 0.05 2 285 53 37 GLY HA3 H 3.6640 0.05 2 286 53 37 GLY C C 179.2230 0.50 1 287 53 37 GLY CA C 45.5120 0.50 1 288 53 37 GLY N N 108.3720 0.50 1 289 54 38 CYS H H 8.5410 0.05 1 290 54 38 CYS HA H 4.6380 0.05 1 291 54 38 CYS HB2 H 1.2710 0.05 2 292 54 38 CYS HB3 H 0.9420 0.05 2 293 54 38 CYS C C 180.3950 0.50 1 294 54 38 CYS CA C 54.5600 0.50 1 295 54 38 CYS CB C 40.2650 0.50 1 296 54 38 CYS N N 119.0180 0.50 1 297 55 39 PRO HA H 4.3890 0.05 1 298 55 39 PRO HB2 H 2.2950 0.05 2 299 55 39 PRO HB3 H 2.0390 0.05 2 300 55 39 PRO HG2 H 2.1350 0.05 2 301 55 39 PRO HG3 H 1.9163 0.05 2 302 55 39 PRO HD2 H 3.6240 0.05 2 303 55 39 PRO C C 174.4010 0.50 1 304 55 39 PRO CA C 62.3020 0.50 1 305 55 39 PRO CB C 31.9700 0.50 1 306 55 39 PRO CG C 27.1520 0.50 1 307 55 39 PRO CD C 50.5390 0.50 1 308 56 40 GLY H H 9.3270 0.05 1 309 56 40 GLY HA2 H 4.5060 0.05 2 310 56 40 GLY HA3 H 3.4730 0.05 2 311 56 40 GLY C C 177.6730 0.50 1 312 56 40 GLY CA C 46.0890 0.50 1 313 56 40 GLY N N 108.1650 0.50 1 314 57 41 MET H H 9.1770 0.05 1 315 57 41 MET HA H 4.7860 0.05 1 316 57 41 MET HB2 H 2.2840 0.05 2 317 57 41 MET HB3 H 1.8770 0.05 2 318 57 41 MET HG2 H 2.3170 0.05 2 319 57 41 MET C C 178.7680 0.50 1 320 57 41 MET CA C 55.3840 0.50 1 321 57 41 MET CB C 34.5230 0.50 1 322 57 41 MET CG C 31.2420 0.50 1 323 57 41 MET CE C 15.6590 0.50 1 324 57 41 MET N N 117.0990 0.50 1 325 58 42 TRP H H 8.7160 0.05 1 326 58 42 TRP HA H 5.5410 0.05 1 327 58 42 TRP HB2 H 3.2600 0.05 2 328 58 42 TRP HB3 H 3.0650 0.05 2 329 58 42 TRP HD1 H 7.2520 0.05 1 330 58 42 TRP HE1 H 10.1200 0.05 1 331 58 42 TRP HE3 H 7.5800 0.05 1 332 58 42 TRP HZ2 H 7.1460 0.05 1 333 58 42 TRP HZ3 H 6.8970 0.05 1 334 58 42 TRP HH2 H 6.9770 0.05 1 335 58 42 TRP C C 175.1600 0.50 1 336 58 42 TRP CA C 55.5600 0.50 1 337 58 42 TRP CB C 32.3110 0.50 1 338 58 42 TRP CD1 C 126.8120 0.50 1 339 58 42 TRP CE3 C 121.4210 0.50 1 340 58 42 TRP CZ2 C 113.8700 0.50 1 341 58 42 TRP CZ3 C 121.3607 0.50 1 342 58 42 TRP CH2 C 126.0270 0.50 1 343 58 42 TRP N N 123.1250 0.50 1 344 58 42 TRP NE1 N 129.4000 0.50 1 345 59 43 ASP H H 8.0400 0.05 1 346 59 43 ASP HA H 4.7656 0.05 1 347 59 43 ASP HB2 H 2.9850 0.05 2 348 59 43 ASP HB3 H 2.1040 0.05 2 349 59 43 ASP C C 175.3850 0.50 1 350 59 43 ASP CA C 52.5130 0.50 1 351 59 43 ASP CB C 41.1470 0.50 1 352 59 43 ASP N N 127.2450 0.50 1 353 60 44 ASN HA H 3.9876 0.05 1 354 60 44 ASN HB2 H 3.3774 0.05 2 355 60 44 ASN HB3 H 2.7827 0.05 2 356 60 44 ASN CA C 57.1640 0.50 1 357 60 44 ASN CB C 37.8370 0.50 1 358 61 45 ILE H H 7.7200 0.05 1 359 61 45 ILE HA H 3.7455 0.05 1 360 61 45 ILE HB H 1.3247 0.05 1 361 61 45 ILE HG12 H 0.5460 0.05 1 362 61 45 ILE HG13 H 0.6970 0.05 2 363 61 45 ILE HG2 H 0.1505 0.05 1 364 61 45 ILE HD1 H 0.3235 0.05 1 365 61 45 ILE CA C 60.8877 0.50 1 366 61 45 ILE CB C 38.8870 0.50 1 367 61 45 ILE CG1 C 26.9230 0.50 1 368 61 45 ILE CG2 C 17.9120 0.50 1 369 61 45 ILE CD1 C 10.0318 0.50 1 370 61 45 ILE N N 118.5120 0.50 1 371 62 46 THR H H 8.5900 0.05 1 372 62 46 THR HA H 4.1740 0.05 1 373 62 46 THR HB H 3.6481 0.05 1 374 62 46 THR HG2 H 0.8666 0.05 1 375 62 46 THR CA C 60.4990 0.50 1 376 62 46 THR CB C 70.8528 0.50 1 377 62 46 THR CG2 C 19.9870 0.50 1 378 62 46 THR N N 111.2000 0.50 1 379 63 47 CYS H H 7.9390 0.05 1 380 63 47 CYS HA H 5.2840 0.05 1 381 63 47 CYS HB2 H 3.1020 0.05 2 382 63 47 CYS C C 177.6490 0.50 1 383 63 47 CYS CA C 54.7720 0.50 1 384 63 47 CYS CB C 40.7710 0.50 1 385 63 47 CYS N N 119.3530 0.50 1 386 64 48 TRP H H 9.3029 0.05 1 387 64 48 TRP HA H 4.1030 0.05 1 388 64 48 TRP HB2 H 2.5940 0.05 2 389 64 48 TRP HD1 H 6.7500 0.05 1 390 64 48 TRP HE1 H 9.1830 0.05 1 391 64 48 TRP HE3 H 6.9213 0.05 1 392 64 48 TRP HZ2 H 7.1700 0.05 1 393 64 48 TRP HZ3 H 7.0800 0.05 1 394 64 48 TRP HH2 H 6.6905 0.05 1 395 64 48 TRP C C 176.8290 0.50 1 396 64 48 TRP CA C 55.8540 0.50 1 397 64 48 TRP CB C 28.7230 0.50 1 398 64 48 TRP CD1 C 125.6450 0.50 1 399 64 48 TRP CE3 C 119.4405 0.50 1 400 64 48 TRP CZ2 C 113.2550 0.50 1 401 64 48 TRP CZ3 C 122.5478 0.50 1 402 64 48 TRP CH2 C 125.6400 0.50 1 403 64 48 TRP NE1 N 128.4620 0.50 1 404 65 49 LYS H H 7.9320 0.05 1 405 65 49 LYS HA H 4.4030 0.05 1 406 65 49 LYS HB2 H 1.8830 0.05 2 407 65 49 LYS HG2 H 1.5955 0.05 2 408 65 49 LYS CA C 54.4660 0.50 1 409 65 49 LYS CB C 30.6410 0.50 1 410 65 49 LYS CG C 23.4460 0.50 1 411 65 49 LYS N N 122.1570 0.50 1 412 66 50 PRO HA H 4.8154 0.05 1 413 66 50 PRO HB2 H 2.4720 0.05 2 414 66 50 PRO HB3 H 1.7708 0.05 2 415 66 50 PRO HG2 H 2.0992 0.05 2 416 66 50 PRO HD2 H 3.6829 0.05 2 417 66 50 PRO HD3 H 3.5409 0.05 2 418 66 50 PRO C C 174.6890 0.50 1 419 66 50 PRO CA C 62.5720 0.50 1 420 66 50 PRO CB C 31.9820 0.50 1 421 66 50 PRO CG C 27.9030 0.50 1 422 66 50 PRO CD C 49.4217 0.50 1 423 67 51 ALA H H 8.2740 0.05 1 424 67 51 ALA HA H 4.7210 0.05 1 425 67 51 ALA HB H 1.1510 0.05 1 426 67 51 ALA C C 175.4310 0.50 1 427 67 51 ALA CA C 50.1630 0.50 1 428 67 51 ALA CB C 24.6520 0.50 1 429 67 51 ALA N N 121.5590 0.50 1 430 68 52 HIS H H 8.5970 0.05 1 431 68 52 HIS HA H 4.6820 0.05 1 432 68 52 HIS HB2 H 3.2560 0.05 2 433 68 52 HIS HB3 H 2.8780 0.05 2 434 68 52 HIS HD2 H 7.2519 0.05 1 435 68 52 HIS C C 175.8800 0.50 1 436 68 52 HIS CA C 55.1370 0.50 1 437 68 52 HIS CB C 30.6410 0.50 1 438 68 52 HIS CD2 C 120.2738 0.50 1 439 68 52 HIS N N 116.8180 0.50 1 440 69 53 VAL H H 8.3360 0.05 1 441 69 53 VAL HA H 3.2380 0.05 1 442 69 53 VAL HB H 1.7920 0.05 1 443 69 53 VAL HG1 H 0.7500 0.05 2 444 69 53 VAL HG2 H 0.7810 0.05 2 445 69 53 VAL C C 173.7340 0.50 1 446 69 53 VAL CA C 65.2950 0.50 1 447 69 53 VAL CB C 30.8170 0.50 1 448 69 53 VAL CG1 C 21.4640 0.50 1 449 69 53 VAL CG2 C 22.2890 0.50 1 450 69 53 VAL N N 120.9500 0.50 1 451 70 54 GLY H H 8.7200 0.05 1 452 70 54 GLY HA2 H 4.3520 0.05 2 453 70 54 GLY HA3 H 3.6820 0.05 2 454 70 54 GLY C C 177.0410 0.50 1 455 70 54 GLY CA C 44.7710 0.50 1 456 70 54 GLY N N 116.0990 0.50 1 457 71 55 GLU H H 7.8130 0.05 1 458 71 55 GLU HA H 4.4134 0.05 1 459 71 55 GLU HB2 H 2.3477 0.05 2 460 71 55 GLU HB3 H 2.3357 0.05 2 461 71 55 GLU HG2 H 2.2840 0.05 2 462 71 55 GLU HG3 H 2.1996 0.05 2 463 71 55 GLU C C 176.9250 0.50 1 464 71 55 GLU CA C 56.5250 0.50 1 465 71 55 GLU CB C 31.9470 0.50 1 466 71 55 GLU CG C 36.8730 0.50 1 467 71 55 GLU N N 121.3100 0.50 1 468 72 56 MET H H 8.5070 0.05 1 469 72 56 MET HA H 5.1680 0.05 1 470 72 56 MET HB2 H 2.1080 0.05 2 471 72 56 MET HG2 H 2.5870 0.05 2 472 72 56 MET HG3 H 2.3340 0.05 2 473 72 56 MET C C 175.8820 0.50 1 474 72 56 MET CA C 54.7720 0.50 1 475 72 56 MET CB C 35.0030 0.50 1 476 72 56 MET CG C 31.8630 0.50 1 477 72 56 MET CE C 16.7740 0.50 1 478 72 56 MET N N 123.8870 0.50 1 479 73 57 VAL H H 9.2330 0.05 1 480 73 57 VAL HA H 4.4580 0.05 1 481 73 57 VAL HB H 2.4180 0.05 1 482 73 57 VAL HG1 H 1.3240 0.05 2 483 73 57 VAL HG2 H 1.2570 0.05 2 484 73 57 VAL C C 177.9680 0.50 1 485 73 57 VAL CA C 62.0980 0.50 1 486 73 57 VAL CB C 34.6890 0.50 1 487 73 57 VAL CG1 C 22.5830 0.50 1 488 73 57 VAL CG2 C 22.5940 0.50 1 489 73 57 VAL N N 128.2930 0.50 1 490 74 58 LEU H H 8.3620 0.05 1 491 74 58 LEU HA H 5.3040 0.05 1 492 74 58 LEU HB2 H 1.5560 0.05 2 493 74 58 LEU HB3 H 1.3960 0.05 2 494 74 58 LEU HG H 1.5740 0.05 1 495 74 58 LEU HD1 H 0.8490 0.05 2 496 74 58 LEU C C 174.3600 0.50 1 497 74 58 LEU CA C 53.8750 0.50 1 498 74 58 LEU CB C 44.7840 0.50 1 499 74 58 LEU CG C 27.6080 0.50 1 500 74 58 LEU CD1 C 24.9470 0.50 1 501 74 58 LEU N N 127.3910 0.50 1 502 75 59 VAL H H 9.1910 0.05 1 503 75 59 VAL HA H 4.4240 0.05 1 504 75 59 VAL HB H 1.6988 0.05 1 505 75 59 VAL HG1 H 0.1740 0.05 2 506 75 59 VAL HG2 H 0.0070 0.05 2 507 75 59 VAL CA C 59.2650 0.50 1 508 75 59 VAL CB C 34.9170 0.50 1 509 75 59 VAL CG1 C 19.7850 0.50 1 510 75 59 VAL CG2 C 19.7850 0.50 1 511 75 59 VAL N N 119.4880 0.50 1 512 76 60 SER H H 8.1160 0.05 1 513 76 60 SER HA H 4.7954 0.05 1 514 76 60 SER HB2 H 3.8612 0.05 2 515 76 60 SER HB3 H 3.7147 0.05 2 516 76 60 SER CA C 57.7670 0.50 1 517 76 60 SER CB C 64.0880 0.50 1 518 76 60 SER N N 116.0750 0.50 1 519 77 61 CYS HA H 5.0757 0.05 1 520 77 61 CYS HB2 H 2.8182 0.05 2 521 77 61 CYS HB3 H 2.6584 0.05 2 522 77 61 CYS CA C 50.6611 0.50 1 523 77 61 CYS CB C 39.2070 0.50 1 524 78 62 PRO HA H 4.4993 0.05 1 525 78 62 PRO HB2 H 2.2893 0.05 2 526 78 62 PRO HG2 H 1.9660 0.05 2 527 78 62 PRO HD2 H 3.7280 0.05 2 528 78 62 PRO HD3 H 3.5638 0.05 2 529 78 62 PRO CA C 64.2530 0.50 1 530 78 62 PRO CB C 32.0702 0.50 1 531 78 62 PRO CG C 26.9470 0.50 1 532 78 62 PRO CD C 50.5680 0.50 1 533 80 64 LEU HA H 4.0178 0.05 1 534 80 64 LEU HB2 H 1.3570 0.05 2 535 80 64 LEU HB3 H 1.5124 0.05 2 536 80 64 LEU HG H 1.2820 0.05 1 537 80 64 LEU HD1 H 0.6210 0.05 2 538 80 64 LEU HD2 H 0.2117 0.05 2 539 80 64 LEU CA C 56.7890 0.50 1 540 80 64 LEU CB C 41.2140 0.50 1 541 80 64 LEU CG C 26.6940 0.50 1 542 80 64 LEU CD1 C 24.2850 0.50 1 543 80 64 LEU CD2 C 24.5390 0.50 1 544 83 67 ILE HA H 3.8691 0.05 1 545 83 67 ILE HB H 1.7420 0.05 1 546 83 67 ILE HG2 H 0.3873 0.05 1 547 83 67 ILE HD1 H 0.7046 0.05 1 548 83 67 ILE CA C 61.9720 0.50 1 549 83 67 ILE CB C 38.2980 0.50 1 550 83 67 ILE CG2 C 16.8380 0.50 1 551 83 67 ILE CD1 C 13.7850 0.50 1 552 85 69 ASN HA H 4.4250 0.05 1 553 85 69 ASN HB2 H 3.0270 0.05 2 554 85 69 ASN HB3 H 2.7880 0.05 2 555 85 69 ASN CA C 55.9290 0.50 1 556 85 69 ASN CB C 40.5600 0.50 1 557 86 70 PRO HD2 H 3.6925 0.05 2 558 86 70 PRO C C 174.3550 0.50 1 559 86 70 PRO CA C 64.2860 0.50 1 560 86 70 PRO CB C 32.0880 0.50 1 561 86 70 PRO CG C 27.0230 0.50 1 562 86 70 PRO CD C 49.7420 0.50 1 563 87 71 ASP H H 8.0960 0.05 1 564 87 71 ASP HA H 4.5740 0.05 1 565 87 71 ASP HB2 H 2.7190 0.05 2 566 87 71 ASP HB3 H 2.5940 0.05 2 567 87 71 ASP C C 175.4750 0.50 1 568 87 71 ASP CA C 54.5360 0.50 1 569 87 71 ASP CB C 40.9830 0.50 1 570 87 71 ASP N N 116.8060 0.50 1 571 88 72 GLN H H 7.6580 0.05 1 572 88 72 GLN HA H 4.2980 0.05 1 573 88 72 GLN HB2 H 2.2610 0.05 2 574 88 72 GLN HB3 H 1.9770 0.05 2 575 88 72 GLN C C 175.9830 0.50 1 576 88 72 GLN CA C 55.5840 0.50 1 577 88 72 GLN CB C 30.0800 0.50 1 578 88 72 GLN N N 118.7560 0.50 1 579 89 73 ASP H H 8.4170 0.05 1 580 89 73 ASP HA H 4.5910 0.05 1 581 89 73 ASP HB2 H 2.6500 0.05 2 582 89 73 ASP C C 175.2790 0.50 1 583 89 73 ASP CA C 54.5360 0.50 1 584 89 73 ASP CB C 41.1710 0.50 1 585 89 73 ASP N N 122.0470 0.50 1 586 90 74 MET H H 8.2580 0.05 1 587 90 74 MET HA H 4.5510 0.05 1 588 90 74 MET HB2 H 2.0000 0.05 2 589 90 74 MET HG2 H 2.5500 0.05 2 590 90 74 MET C C 174.5720 0.50 1 591 90 74 MET CA C 55.3370 0.50 1 592 90 74 MET CB C 33.6640 0.50 1 593 90 74 MET CG C 32.5360 0.50 1 594 90 74 MET CE C 17.1350 0.50 1 595 90 74 MET N N 120.3410 0.50 1 596 91 75 GLY H H 8.2410 0.05 1 597 91 75 GLY HA2 H 3.9880 0.05 2 598 91 75 GLY HA3 H 3.8100 0.05 2 599 91 75 GLY C C 178.3380 0.50 1 600 91 75 GLY CA C 45.7480 0.50 1 601 91 75 GLY N N 109.1340 0.50 1 602 92 76 VAL H H 7.6430 0.05 1 603 92 76 VAL HA H 4.7859 0.05 1 604 92 76 VAL HB H 1.8669 0.05 1 605 92 76 VAL HG1 H 0.7720 0.05 2 606 92 76 VAL HG2 H 0.8050 0.05 2 607 92 76 VAL C C 177.0230 0.50 1 608 92 76 VAL CA C 60.0420 0.50 1 609 92 76 VAL CB C 35.6020 0.50 1 610 92 76 VAL CG1 C 19.8420 0.50 1 611 92 76 VAL CG2 C 21.6690 0.50 1 612 92 76 VAL N N 117.2880 0.50 1 613 93 77 VAL H H 8.7310 0.05 1 614 93 77 VAL HA H 4.2520 0.05 1 615 93 77 VAL HB H 1.6810 0.05 1 616 93 77 VAL HG1 H 0.6260 0.05 2 617 93 77 VAL HG2 H 0.6300 0.05 2 618 93 77 VAL C C 177.7220 0.50 1 619 93 77 VAL CA C 60.9440 0.50 1 620 93 77 VAL CB C 35.1110 0.50 1 621 93 77 VAL CG1 C 21.0070 0.50 1 622 93 77 VAL CG2 C 21.3300 0.50 1 623 93 77 VAL N N 122.1690 0.50 1 624 94 78 SER H H 8.3350 0.05 1 625 94 78 SER HA H 6.2479 0.05 1 626 94 78 SER HB2 H 3.6560 0.05 2 627 94 78 SER HB3 H 3.4970 0.05 2 628 94 78 SER C C 177.6570 0.50 1 629 94 78 SER CA C 56.3010 0.50 1 630 94 78 SER CB C 67.8080 0.50 1 631 94 78 SER N N 118.5120 0.50 1 632 95 79 ARG H H 8.7030 0.05 1 633 95 79 ARG HA H 4.2410 0.05 1 634 95 79 ARG HB2 H 1.4670 0.05 2 635 95 79 ARG HB3 H 0.8543 0.05 2 636 95 79 ARG HG2 H 0.8500 0.05 2 637 95 79 ARG HG3 H 0.4530 0.05 2 638 95 79 ARG HD2 H 1.7400 0.05 2 639 95 79 ARG HD3 H -0.2130 0.05 2 640 95 79 ARG C C 176.5880 0.50 1 641 95 79 ARG CA C 56.1720 0.50 1 642 95 79 ARG CB C 36.9120 0.50 1 643 95 79 ARG CG C 30.0470 0.50 1 644 95 79 ARG CD C 43.5660 0.50 1 645 95 79 ARG NE N 115.3200 0.50 1 646 96 80 ASN H H 8.9410 0.05 1 647 96 80 ASN HA H 5.4770 0.05 1 648 96 80 ASN HB2 H 2.5960 0.05 2 649 96 80 ASN C C 176.8120 0.50 1 650 96 80 ASN CA C 51.8770 0.50 1 651 96 80 ASN CB C 40.9360 0.50 1 652 96 80 ASN N N 117.7450 0.50 1 653 97 81 CYS H H 8.8600 0.05 1 654 97 81 CYS HA H 4.7180 0.05 1 655 97 81 CYS HB2 H 2.7650 0.05 2 656 97 81 CYS HB3 H 1.8440 0.05 2 657 97 81 CYS C C 177.0440 0.50 1 658 97 81 CYS CA C 54.3360 0.50 1 659 97 81 CYS CB C 37.3940 0.50 1 660 97 81 CYS N N 121.0720 0.50 1 661 98 82 THR H H 7.8790 0.05 1 662 98 82 THR HA H 4.9650 0.05 1 663 98 82 THR HB H 4.5846 0.05 1 664 98 82 THR HG2 H 1.1480 0.05 1 665 98 82 THR C C 175.9130 0.50 1 666 98 82 THR CA C 59.8820 0.50 1 667 98 82 THR CB C 72.4228 0.50 1 668 98 82 THR CG2 C 20.5270 0.50 1 669 98 82 THR N N 122.0470 0.50 1 670 99 83 GLU H H 9.6040 0.05 1 671 99 83 GLU HA H 3.8900 0.05 1 672 99 83 GLU HB2 H 1.9950 0.05 2 673 99 83 GLU HG2 H 2.3157 0.05 2 674 99 83 GLU C C 175.2270 0.50 1 675 99 83 GLU CA C 59.4660 0.50 1 676 99 83 GLU CB C 29.0520 0.50 1 677 99 83 GLU CG C 36.2090 0.50 1 678 99 83 GLU N N 120.7060 0.50 1 679 100 84 ASP H H 7.8460 0.05 1 680 100 84 ASP HA H 4.7870 0.05 1 681 100 84 ASP HB2 H 2.7630 0.05 2 682 100 84 ASP HB3 H 2.1950 0.05 2 683 100 84 ASP C C 176.1610 0.50 1 684 100 84 ASP CA C 53.9600 0.50 1 685 100 84 ASP CB C 42.0060 0.50 1 686 100 84 ASP N N 116.1240 0.50 1 687 101 85 GLY H H 7.4850 0.05 1 688 101 85 GLY HA2 H 4.5160 0.05 2 689 101 85 GLY HA3 H 3.5840 0.05 2 690 101 85 GLY C C 175.7550 0.50 1 691 101 85 GLY CA C 43.7590 0.50 1 692 101 85 GLY N N 108.0310 0.50 1 693 102 86 TRP H H 8.7200 0.05 1 694 102 86 TRP HA H 4.8940 0.05 1 695 102 86 TRP HB2 H 3.0530 0.05 2 696 102 86 TRP HB3 H 2.8710 0.05 2 697 102 86 TRP HD1 H 7.1790 0.05 1 698 102 86 TRP HE1 H 10.4300 0.05 1 699 102 86 TRP HE3 H 7.0544 0.05 1 700 102 86 TRP HZ2 H 7.7202 0.05 1 701 102 86 TRP HZ3 H 6.6801 0.05 1 702 102 86 TRP HH2 H 7.5400 0.05 1 703 102 86 TRP C C 172.6180 0.50 1 704 102 86 TRP CA C 57.8600 0.50 1 705 102 86 TRP CB C 30.8930 0.50 1 706 102 86 TRP CD1 C 126.0367 0.50 1 707 102 86 TRP CE3 C 119.4109 0.50 1 708 102 86 TRP CZ2 C 116.5500 0.50 1 709 102 86 TRP CZ3 C 120.4803 0.50 1 710 102 86 TRP CH2 C 125.7800 0.50 1 711 102 86 TRP N N 123.5090 0.50 1 712 102 86 TRP NE1 N 128.1400 0.50 1 713 103 87 SER H H 9.3890 0.05 1 714 103 87 SER HA H 4.5470 0.05 1 715 103 87 SER HB2 H 4.5047 0.05 2 716 103 87 SER HB3 H 4.0564 0.05 2 717 103 87 SER C C 177.7990 0.50 1 718 103 87 SER CA C 58.0660 0.50 1 719 103 87 SER CB C 65.4410 0.50 1 720 103 87 SER N N 119.0850 0.50 1 721 104 88 GLU H H 8.4810 0.05 1 722 104 88 GLU HA H 4.2590 0.05 1 723 104 88 GLU HB2 H 1.9200 0.05 2 724 104 88 GLU HB3 H 2.0730 0.05 2 725 104 88 GLU HG2 H 2.4010 0.05 2 726 104 88 GLU C C 177.2910 0.50 1 727 104 88 GLU CA C 55.3130 0.50 1 728 104 88 GLU CB C 28.3820 0.50 1 729 104 88 GLU CG C 36.0470 0.50 1 730 104 88 GLU N N 118.6470 0.50 1 731 105 89 PRO HA H 4.6650 0.05 1 732 105 89 PRO HB2 H 1.5110 0.05 2 733 105 89 PRO HB3 H 1.4160 0.05 2 734 105 89 PRO HG2 H 1.9180 0.05 2 735 105 89 PRO HG3 H 1.5510 0.05 2 736 105 89 PRO HD2 H 3.6480 0.05 2 737 105 89 PRO HD3 H 3.4440 0.05 2 738 105 89 PRO C C 175.4680 0.50 1 739 105 89 PRO CA C 62.6780 0.50 1 740 105 89 PRO CB C 31.1000 0.50 1 741 105 89 PRO CG C 27.5260 0.50 1 742 105 89 PRO CD C 49.7360 0.50 1 743 106 90 PHE H H 9.1140 0.05 1 744 106 90 PHE HA H 4.5612 0.05 1 745 106 90 PHE HB2 H 2.8450 0.05 2 746 106 90 PHE HB3 H 2.7970 0.05 2 747 106 90 PHE HD1 H 7.1933 0.05 1 748 106 90 PHE HD2 H 7.1933 0.05 1 749 106 90 PHE C C 176.2840 0.50 1 750 106 90 PHE CA C 55.0540 0.50 1 751 106 90 PHE CB C 42.1590 0.50 1 752 106 90 PHE CD1 C 131.8270 0.50 1 753 106 90 PHE CD2 C 131.8270 0.50 1 754 106 90 PHE N N 121.0110 0.50 1 755 107 91 PRO HA H 4.0165 0.05 1 756 107 91 PRO HB2 H 2.2501 0.05 2 757 107 91 PRO HB3 H 1.8462 0.05 2 758 107 91 PRO HG2 H 1.6899 0.05 2 759 107 91 PRO C C 177.9130 0.50 1 760 107 91 PRO CA C 62.9370 0.50 1 761 107 91 PRO CB C 33.4410 0.50 1 762 107 91 PRO CG C 25.3260 0.50 1 763 107 91 PRO CD C 49.2060 0.50 1 764 108 92 HIS H H 8.1390 0.05 1 765 108 92 HIS HA H 4.6347 0.05 1 766 108 92 HIS HB2 H 3.1456 0.05 2 767 108 92 HIS HB3 H 3.2000 0.05 2 768 108 92 HIS HD2 H 7.0690 0.05 1 769 108 92 HIS C C 174.2670 0.50 1 770 108 92 HIS CA C 55.8830 0.50 1 771 108 92 HIS CB C 30.1260 0.50 1 772 108 92 HIS CD2 C 119.5312 0.50 1 773 108 92 HIS N N 112.6080 0.50 1 774 109 93 TYR HA H 3.9210 0.05 1 775 109 93 TYR HB2 H 2.9510 0.05 2 776 109 93 TYR HB3 H 2.6660 0.05 2 777 109 93 TYR HD1 H 6.9070 0.05 1 778 109 93 TYR HD2 H 6.9070 0.05 1 779 109 93 TYR HE1 H 6.5850 0.05 1 780 109 93 TYR HE2 H 6.5850 0.05 1 781 109 93 TYR C C 172.5760 0.50 1 782 109 93 TYR CA C 63.3650 0.50 1 783 109 93 TYR CB C 38.0610 0.50 1 784 109 93 TYR CD1 C 132.5066 0.50 1 785 109 93 TYR CD2 C 132.5066 0.50 1 786 109 93 TYR CE1 C 118.2070 0.50 1 787 109 93 TYR CE2 C 118.2070 0.50 1 788 110 94 PHE H H 9.3753 0.05 1 789 110 94 PHE HA H 3.9880 0.05 1 790 110 94 PHE HB2 H 3.1730 0.05 2 791 110 94 PHE HB3 H 2.8540 0.05 2 792 110 94 PHE HD1 H 7.0300 0.05 1 793 110 94 PHE HD2 H 7.0300 0.05 1 794 110 94 PHE HE1 H 7.2220 0.05 1 795 110 94 PHE HE2 H 7.2220 0.05 1 796 110 94 PHE C C 173.7750 0.50 1 797 110 94 PHE CA C 61.3960 0.50 1 798 110 94 PHE CB C 38.8180 0.50 1 799 110 94 PHE CD1 C 131.1496 0.50 1 800 110 94 PHE CD2 C 131.1496 0.50 1 801 110 94 PHE N N 118.6220 0.50 1 802 111 95 ASP H H 7.0310 0.05 1 803 111 95 ASP HA H 4.2340 0.05 1 804 111 95 ASP HB2 H 2.6410 0.05 2 805 111 95 ASP HB3 H 2.4920 0.05 2 806 111 95 ASP C C 174.2100 0.50 1 807 111 95 ASP CA C 56.4540 0.50 1 808 111 95 ASP CB C 41.5790 0.50 1 809 111 95 ASP N N 117.1720 0.50 1 810 112 96 ALA H H 8.1440 0.05 1 811 112 96 ALA HA H 4.1742 0.05 1 812 112 96 ALA HB H 1.1707 0.05 1 813 112 96 ALA C C 172.5290 0.50 1 814 112 96 ALA CA C 54.0460 0.50 1 815 112 96 ALA CB C 20.4620 0.50 1 816 112 96 ALA N N 118.6340 0.50 1 817 113 97 CYS H H 8.4360 0.05 1 818 113 97 CYS HA H 4.9710 0.05 1 819 113 97 CYS HB2 H 3.2410 0.05 2 820 113 97 CYS HB3 H 2.5090 0.05 2 821 113 97 CYS C C 175.8650 0.50 1 822 113 97 CYS CA C 52.2420 0.50 1 823 113 97 CYS CB C 39.7710 0.50 1 824 113 97 CYS N N 109.5180 0.50 1 825 114 98 GLY H H 7.4630 0.05 1 826 114 98 GLY HA2 H 3.9410 0.05 2 827 114 98 GLY C C 178.5800 0.50 1 828 114 98 GLY CA C 45.6530 0.50 1 829 114 98 GLY N N 106.7700 0.50 1 830 115 99 PHE H H 6.9600 0.05 1 831 115 99 PHE HA H 4.6340 0.05 1 832 115 99 PHE HB2 H 2.7250 0.05 2 833 115 99 PHE HB3 H 2.6680 0.05 2 834 115 99 PHE HD1 H 6.8290 0.05 1 835 115 99 PHE HD2 H 6.8290 0.05 1 836 115 99 PHE HE1 H 7.0056 0.05 1 837 115 99 PHE HE2 H 7.0056 0.05 1 838 115 99 PHE HZ H 7.2410 0.05 1 839 115 99 PHE CA C 55.8310 0.50 1 840 115 99 PHE CB C 40.8730 0.50 1 841 115 99 PHE CD1 C 132.0125 0.50 1 842 115 99 PHE CD2 C 132.0125 0.50 1 843 115 99 PHE CE1 C 129.0627 0.50 1 844 115 99 PHE CE2 C 129.0627 0.50 1 845 115 99 PHE N N 115.5870 0.50 1 846 116 100 ASP HA H 4.4770 0.05 1 847 116 100 ASP HB2 H 2.6050 0.05 2 848 116 100 ASP C C 175.8790 0.50 1 849 116 100 ASP CA C 53.4310 0.50 1 850 116 100 ASP CB C 41.9240 0.50 1 851 117 101 GLU H H 8.1570 0.05 1 852 117 101 GLU HA H 4.0770 0.05 1 853 117 101 GLU HB2 H 1.7760 0.05 2 854 117 101 GLU HB3 H 1.9710 0.05 2 855 117 101 GLU HG2 H 2.1567 0.05 2 856 117 101 GLU C C 175.6690 0.50 1 857 117 101 GLU CA C 56.5600 0.50 1 858 117 101 GLU CB C 30.6170 0.50 1 859 117 101 GLU CG C 36.0800 0.50 1 860 117 101 GLU N N 119.2440 0.50 1 861 118 102 TYR H H 8.1410 0.05 1 862 118 102 TYR HA H 4.5070 0.05 1 863 118 102 TYR HB2 H 2.9340 0.05 2 864 118 102 TYR HB3 H 2.7860 0.05 2 865 118 102 TYR HD1 H 7.0345 0.05 1 866 118 102 TYR HD2 H 7.0345 0.05 1 867 118 102 TYR HE1 H 6.7730 0.05 1 868 118 102 TYR HE2 H 6.7730 0.05 1 869 118 102 TYR C C 175.7340 0.50 1 870 118 102 TYR CA C 57.9370 0.50 1 871 118 102 TYR CB C 38.8760 0.50 1 872 118 102 TYR CD1 C 132.9877 0.50 1 873 118 102 TYR CD2 C 132.9877 0.50 1 874 118 102 TYR CE1 C 118.2358 0.50 1 875 118 102 TYR CE2 C 118.2358 0.50 1 876 118 102 TYR N N 120.1700 0.50 1 877 119 103 GLU H H 8.1000 0.05 1 878 119 103 GLU HA H 4.2230 0.05 1 879 119 103 GLU HB2 H 2.1590 0.05 2 880 119 103 GLU HB3 H 1.8580 0.05 2 881 119 103 GLU HG2 H 2.1537 0.05 2 882 119 103 GLU C C 175.4340 0.50 1 883 119 103 GLU CA C 56.3370 0.50 1 884 119 103 GLU CB C 30.5820 0.50 1 885 119 103 GLU CG C 35.8640 0.50 1 886 119 103 GLU N N 122.2910 0.50 1 887 120 104 SER H H 8.2220 0.05 1 888 120 104 SER HA H 4.4480 0.05 1 889 120 104 SER HB2 H 3.8230 0.05 2 890 120 104 SER C C 176.8830 0.50 1 891 120 104 SER CA C 58.1690 0.50 1 892 120 104 SER CB C 63.8220 0.50 1 893 120 104 SER N N 116.5990 0.50 1 894 121 105 GLU H H 8.4810 0.05 1 895 121 105 GLU HA H 4.4050 0.05 1 896 121 105 GLU HB2 H 2.2220 0.05 2 897 121 105 GLU HB3 H 1.9240 0.05 2 898 121 105 GLU C C 175.3720 0.50 1 899 121 105 GLU CA C 56.9720 0.50 1 900 121 105 GLU CB C 30.4520 0.50 1 901 121 105 GLU N N 123.1500 0.50 1 902 122 106 THR H H 7.7810 0.05 1 903 122 106 THR HA H 4.1230 0.05 1 904 122 106 THR HB H 4.2241 0.05 1 905 122 106 THR HG2 H 1.1400 0.05 1 906 122 106 THR CA C 63.0110 0.50 1 907 122 106 THR CB C 70.5092 0.50 1 908 122 106 THR CG2 C 21.2130 0.50 1 909 122 106 THR N N 119.3660 0.50 1 stop_ save_