data_6043 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of Cu(I)-Pseudoazurin from Alcaligenes faecalis S-6 ; _BMRB_accession_number 6043 _BMRB_flat_file_name bmr6043.str _Entry_type original _Submission_date 2003-12-12 _Accession_date 2003-12-12 _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 Impagliazzo Antonietta . . 2 Ubbink Marcellus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 656 "13C chemical shifts" 497 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-29 original author . stop_ _Original_release_date 2004-07-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignment of Cu(I)-Pseudoazurin from Alcaligenes faecalis S-6 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15243189 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Impagliazzo Antonietta . . 2 Ubbink Marcellus . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 541 _Page_last 542 _Year 2004 _Details . loop_ _Keyword Pseudoazurin Copper Alcaligenes stop_ save_ ################################## # Molecular system description # ################################## save_system_PAZ _Saveframe_category molecular_system _Mol_system_name Pseudoazurin _Abbreviation_common PAZ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pseudoazurin $PAZ 'COPPER (I) ION' $CU1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'electron donor to nitrite reductase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PAZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pseudoazurin _Abbreviation_common PAZ _Molecular_mass 13524.69 _Mol_thiol_state 'all other bound' _Details 'Apo protein mass' ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; ASENIEVHMLNKGAEGAMVF EPAYIKANPGDTVTFIPVDK GHNVESIKDMIPEGAEKFKS KINENYVLTVTQPGAYLVKC TPHYAMGMIALIAVGDSPAN LDQIVSAKKPKIVQERLEKV IASAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 ALA 2 0 SER 3 1 GLU 4 2 ASN 5 3 ILE 6 4 GLU 7 5 VAL 8 6 HIS 9 7 MET 10 8 LEU 11 9 ASN 12 10 LYS 13 11 GLY 14 12 ALA 15 13 GLU 16 14 GLY 17 15 ALA 18 16 MET 19 17 VAL 20 18 PHE 21 19 GLU 22 20 PRO 23 21 ALA 24 22 TYR 25 23 ILE 26 24 LYS 27 25 ALA 28 26 ASN 29 27 PRO 30 28 GLY 31 29 ASP 32 30 THR 33 31 VAL 34 32 THR 35 33 PHE 36 34 ILE 37 35 PRO 38 36 VAL 39 37 ASP 40 38 LYS 41 39 GLY 42 40 HIS 43 41 ASN 44 42 VAL 45 43 GLU 46 44 SER 47 45 ILE 48 46 LYS 49 47 ASP 50 48 MET 51 49 ILE 52 50 PRO 53 51 GLU 54 52 GLY 55 53 ALA 56 54 GLU 57 55 LYS 58 56 PHE 59 57 LYS 60 58 SER 61 59 LYS 62 60 ILE 63 61 ASN 64 62 GLU 65 63 ASN 66 64 TYR 67 65 VAL 68 66 LEU 69 67 THR 70 68 VAL 71 69 THR 72 70 GLN 73 71 PRO 74 72 GLY 75 73 ALA 76 74 TYR 77 75 LEU 78 76 VAL 79 77 LYS 80 78 CYS 81 79 THR 82 80 PRO 83 81 HIS 84 82 TYR 85 83 ALA 86 84 MET 87 85 GLY 88 86 MET 89 87 ILE 90 88 ALA 91 89 LEU 92 90 ILE 93 91 ALA 94 92 VAL 95 93 GLY 96 94 ASP 97 95 SER 98 96 PRO 99 97 ALA 100 98 ASN 101 99 LEU 102 100 ASP 103 101 GLN 104 102 ILE 105 103 VAL 106 104 SER 107 105 ALA 108 106 LYS 109 107 LYS 110 108 PRO 111 109 LYS 112 110 ILE 113 111 VAL 114 112 GLN 115 113 GLU 116 114 ARG 117 115 LEU 118 116 GLU 119 117 LYS 120 118 VAL 121 119 ILE 122 120 ALA 123 121 SER 124 122 ALA 125 123 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P04377 'Pseudoazurin precursor (Cupredoxin) (Blue copper protein)' 99.20 146 99.19 100.00 4.89e-66 REF YP_001371437 'pseudoazurin [Ochrobactrum anthropi ATCC 49188]' 99.20 146 99.19 100.00 4.89e-66 PRF 1204196A 'protein,blue Cu' 98.40 123 100.00 100.00 2.31e-65 GenBank ABS15608 'pseudoazurin [Ochrobactrum anthropi ATCC 49188]' 99.20 146 99.19 100.00 4.89e-66 GenBank AAA21955 'blue copper protein precursor' 99.20 146 99.19 100.00 4.89e-66 PDB 8PAZ 'Oxidized Native Pseudoazurin From A. Faecalis' 98.40 123 100.00 100.00 2.31e-65 PDB 7PAZ 'Reduced Mutant P80i Pseudoazurin From A. Faecalis' 98.40 123 99.19 99.19 2.94e-64 PDB 6PAZ 'Oxidized Mutant P80i Pseudoazurin From A. Faecalis' 98.40 123 99.19 99.19 2.94e-64 PDB 5PAZ 'Reduced Mutant P80a Pseudoazurin From A. Faecalis' 98.40 123 99.19 99.19 1.70e-64 PDB 4PAZ 'Oxidized Mutant P80a Pseudoazurin From A. Faecalis' 98.40 123 99.19 99.19 1.70e-64 PDB 3PAZ 'Reduced Native Pseudoazurin From A. Faecalis' 98.40 123 100.00 100.00 2.31e-65 PDB 2P80 'Solution Structure Of The Complex Between Nitrite Reductase And Pseudoazurin From A. Faecalis' 98.40 123 100.00 100.00 2.31e-65 PDB 1PZC 'Apo-Pseudoazurin (Metal Free Protein)' 98.40 123 100.00 100.00 2.31e-65 PDB 1PZB 'The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values' 98.40 123 100.00 100.00 2.31e-65 PDB 1PZA 'The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values' 98.40 123 100.00 100.00 2.31e-65 PDB 1PY0 'Crystal Structure Of E51cE54C PSAZ FROM A.FAECALIS WITH Clanp Probe' 100.00 125 98.40 98.40 1.48e-64 PDB 1PAZ 'Refinement Of The Structure Of Pseudoazurin From Alcaligenes Faecalis S-6 At 1.55 Angstroms Resolution' 98.40 123 100.00 100.00 2.31e-65 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 15:40:52 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $PAZ 'Alcaligenes faecalis' 511 Bacteria . Alcaligenes faecalis S-6 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 $PAZ 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PAZ 2.0 mM '[U-95% 13C; U-98% 15N]' 'K-Phosphate buffer' 20 mM . ascorbate 2 mM . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PAZ 3.0 mM '[U-98% 15N]' 'K-Phosphate buffer' 20 mM . ascorbate 2 mM . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PAZ 2.0 mM '[U-98% 15N]' 'K-Phosphate buffer' 20 mM . ascorbate 2 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version 'for windows 1.0' loop_ _Task assignment stop_ _Details ; Kraulis,P.J. (1989) Ansig - A Program for the Assignment of Protein H-1 2D-Nmr Spectra by Interactive Computer-Graphics Journal of Magnetic Resonance 84, 627-633. Helgstrand,M., Kraulis,P., Allard,P. & Hard,T. (2000) Ansig for Windows: An interactive computer program for semiautomatic assignment of protein NMR spectra Journal of Biomolecular Nmr 18, 329-336. ; save_ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_2D_15N-HSQC-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC-TOCSY' _Sample_label . save_ save_2D_15N-HSQC-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC-NOESY' _Sample_label . save_ save_13C-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_13C-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_HCCH_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH _Sample_label . save_ save_13C-HSQC-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC-NOESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details ; The sample was equilibrated for 20 minutes under these conditions before the spectra were collected. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 na temperature 312 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm -0.015 internal . . internal . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 15N-HSQC HNCA HNCACB HNCO HNCACO '2D 15N-HSQC-TOCSY' '2D 15N-HSQC-NOESY' 13C-HSQC H(CCO)NH HCCH-TOCSY HCCH 13C-HSQC-NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name pseudoazurin _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 0 2 SER N N 111.273 0.05 1 2 0 2 SER H H 7.65873 0.005 1 3 0 2 SER CA C 58.777 0.07 1 4 0 2 SER HA H 4.40673 0.005 1 5 0 2 SER C C 173.737 0.07 1 6 0 2 SER CB C 63.817 0.07 1 7 0 2 SER HB2 H 3.83773 0.005 1 8 0 2 SER HB3 H 3.83773 0.005 1 9 1 3 GLU N N 125.273 0.05 1 10 1 3 GLU H H 8.71573 0.005 1 11 1 3 GLU CA C 55.207 0.07 1 12 1 3 GLU HA H 4.49673 0.005 1 13 1 3 GLU C C 174.097 0.07 1 14 1 3 GLU CB C 32.267 0.07 1 15 1 3 GLU HB2 H 1.74473 0.005 1 16 1 3 GLU CG C 36.265 0.07 1 17 1 3 GLU HG2 H 2.27573 0.005 1 18 1 3 GLU HG3 H 2.22073 0.005 1 19 2 4 ASN N N 117.573 0.05 1 20 2 4 ASN H H 8.24773 0.005 1 21 2 4 ASN CA C 51.737 0.07 1 22 2 4 ASN HA H 5.53673 0.005 1 23 2 4 ASN C C 174.177 0.07 1 24 2 4 ASN CB C 41.127 0.07 1 25 2 4 ASN HB2 H 2.58173 0.005 1 26 2 4 ASN HB3 H 2.38173 0.005 1 27 2 4 ASN ND2 N 113.027 0.05 1 28 2 4 ASN HD21 H 7.66273 0.005 1 29 2 4 ASN HD22 H 6.34473 0.005 1 30 3 5 ILE N N 128.423 0.05 1 31 3 5 ILE H H 8.79473 0.005 1 32 3 5 ILE CA C 61.037 0.07 1 33 3 5 ILE HA H 4.11773 0.005 1 34 3 5 ILE C C 174.197 0.07 1 35 3 5 ILE CB C 40.397 0.07 1 36 3 5 ILE HB H 1.59973 0.005 1 37 3 5 ILE CG1 C 28.687 0.07 1 38 3 5 ILE HG12 H 1.38073 0.005 1 39 3 5 ILE HG13 H 1.12073 0.005 1 40 3 5 ILE CG2 C 18.717 0.07 1 41 3 5 ILE HG2 H 0.73373 0.005 1 42 3 5 ILE CD1 C 14.563 0.07 1 43 3 5 ILE HD1 H 0.79973 0.005 1 44 4 6 GLU N N 126.503 0.05 1 45 4 6 GLU H H 8.30573 0.005 1 46 4 6 GLU CA C 55.947 0.07 1 47 4 6 GLU HA H 4.67473 0.005 1 48 4 6 GLU C C 175.027 0.07 1 49 4 6 GLU CB C 31.627 0.07 1 50 4 6 GLU HB2 H 1.88773 0.005 1 51 4 6 GLU HB3 H 1.70673 0.005 1 52 4 6 GLU CG C 37.423 0.07 1 53 4 6 GLU HG2 H 2.18473 0.005 1 54 4 6 GLU HG3 H 1.89173 0.005 1 55 5 7 VAL N N 125.883 0.05 1 56 5 7 VAL H H 9.08173 0.005 1 57 5 7 VAL CA C 60.917 0.07 1 58 5 7 VAL HA H 4.32073 0.005 1 59 5 7 VAL C C 174.507 0.07 1 60 5 7 VAL CB C 34.607 0.07 1 61 5 7 VAL HB H 1.35973 0.005 1 62 5 7 VAL CG1 C 22.361 0.07 1 63 5 7 VAL HG1 H 1.07173 0.005 1 64 5 7 VAL CG2 C 21.584 0.07 1 65 5 7 VAL HG2 H 0.31173 0.005 1 66 6 8 HIS N N 124.193 0.05 1 67 6 8 HIS H H 8.96573 0.005 1 68 6 8 HIS CA C 53.317 0.07 1 69 6 8 HIS HA H 5.65373 0.005 1 70 6 8 HIS C C 174.497 0.07 1 71 6 8 HIS CB C 32.047 0.07 1 72 6 8 HIS HB2 H 3.24873 0.005 1 73 6 8 HIS HB3 H 2.92973 0.005 1 74 6 8 HIS HD2 H 6.78873 0.005 1 75 6 8 HIS CE1 C 135.397 0.07 1 76 6 8 HIS HE1 H 8.31273 0.005 1 77 7 9 MET N N 120.643 0.05 1 78 7 9 MET H H 8.32673 0.005 1 79 7 9 MET CA C 57.067 0.07 1 80 7 9 MET HA H 4.40173 0.005 1 81 7 9 MET C C 174.117 0.07 1 82 7 9 MET CB C 35.017 0.07 1 83 7 9 MET HB2 H 1.87573 0.005 1 84 7 9 MET HB3 H 1.32173 0.005 1 85 7 9 MET CG C 33.824 0.07 1 86 7 9 MET HG2 H 2.03773 0.005 1 87 7 9 MET HG3 H 2.03773 0.005 1 88 8 10 LEU N N 121.333 0.05 1 89 8 10 LEU H H 8.11973 0.005 1 90 8 10 LEU CA C 53.257 0.07 1 91 8 10 LEU HA H 4.77973 0.005 1 92 8 10 LEU C C 175.567 0.07 1 93 8 10 LEU CB C 46.957 0.07 1 94 8 10 LEU HB2 H 1.39873 0.005 1 95 8 10 LEU CG C 26.685 0.07 1 96 8 10 LEU HG H 0.85173 0.005 1 97 8 10 LEU CD1 C 24.141 0.07 1 98 8 10 LEU HD1 H 1.29373 0.005 1 99 8 10 LEU CD2 C 24.472 0.07 1 100 8 10 LEU HD2 H 0.89973 0.005 1 101 9 11 ASN N N 119.193 0.05 1 102 9 11 ASN H H 10.42873 0.005 1 103 9 11 ASN CA C 54.277 0.07 1 104 9 11 ASN HA H 4.92673 0.005 1 105 9 11 ASN C C 178.477 0.07 1 106 9 11 ASN CB C 36.867 0.07 1 107 9 11 ASN HB2 H 2.76473 0.005 1 108 9 11 ASN HB3 H 2.76473 0.005 1 109 9 11 ASN ND2 N 110.401 0.05 1 110 9 11 ASN HD21 H 7.46773 0.005 1 111 9 11 ASN HD22 H 7.41073 0.005 1 112 10 12 LYS N N 121.083 0.05 1 113 10 12 LYS H H 8.11073 0.005 1 114 10 12 LYS CA C 56.187 0.07 1 115 10 12 LYS HA H 4.72673 0.005 1 116 10 12 LYS C C 173.877 0.07 1 117 10 12 LYS CB C 34.767 0.07 1 118 10 12 LYS HB2 H 1.76873 0.005 1 119 10 12 LYS HB3 H 1.66173 0.005 1 120 10 12 LYS CG C 24.574 0.07 1 121 10 12 LYS HG2 H 1.29273 0.005 1 122 10 12 LYS HG3 H 1.04773 0.005 1 123 10 12 LYS CD C 29.976 0.07 1 124 10 12 LYS HD2 H 1.49073 0.005 1 125 10 12 LYS CE C 42.103 0.07 1 126 10 12 LYS HE2 H 2.88673 0.005 1 127 10 12 LYS HE3 H 2.88673 0.005 1 128 11 13 GLY N N 111.603 0.05 1 129 11 13 GLY H H 8.47473 0.005 1 130 11 13 GLY CA C 44.137 0.07 1 131 11 13 GLY HA2 H 3.81773 0.005 1 132 11 13 GLY C C 174.307 0.07 1 133 12 14 ALA N N 125.713 0.05 1 134 12 14 ALA H H 9.05473 0.005 1 135 12 14 ALA CA C 55.507 0.07 1 136 12 14 ALA HA H 4.05673 0.005 1 137 12 14 ALA C C 180.437 0.07 1 138 12 14 ALA CB C 18.517 0.07 1 139 12 14 ALA HB H 1.47373 0.005 1 140 13 15 GLU N N 112.483 0.05 1 141 13 15 GLU H H 9.04073 0.005 1 142 13 15 GLU CA C 56.007 0.07 1 143 13 15 GLU HA H 4.37273 0.005 1 144 13 15 GLU C C 175.917 0.07 1 145 13 15 GLU CB C 29.677 0.07 1 146 13 15 GLU HB2 H 2.25673 0.005 1 147 13 15 GLU HB3 H 1.78473 0.005 1 148 13 15 GLU HG2 H 2.32873 0.005 1 149 13 15 GLU HG3 H 2.32873 0.005 1 150 14 16 GLY N N 106.283 0.05 1 151 14 16 GLY H H 7.44773 0.005 1 152 14 16 GLY CA C 44.417 0.07 1 153 14 16 GLY HA2 H 4.32173 0.005 1 154 14 16 GLY HA3 H 3.66373 0.005 1 155 14 16 GLY C C 173.967 0.07 1 156 15 17 ALA N N 122.443 0.05 1 157 15 17 ALA H H 8.14873 0.005 1 158 15 17 ALA CA C 51.267 0.07 1 159 15 17 ALA HA H 4.82973 0.005 1 160 15 17 ALA C C 178.207 0.07 1 161 15 17 ALA CB C 20.527 0.07 1 162 15 17 ALA HB H 1.38473 0.005 1 163 16 18 MET N N 117.183 0.05 1 164 16 18 MET H H 8.32473 0.005 1 165 16 18 MET CA C 56.307 0.07 1 166 16 18 MET HA H 4.06073 0.005 1 167 16 18 MET C C 172.727 0.07 1 168 16 18 MET CB C 27.20673 0.005 1 169 16 18 MET HB2 H 2.53973 0.005 1 170 16 18 MET HB3 H 1.87773 0.005 1 171 16 18 MET CG C 33.977 0.07 1 172 16 18 MET HG2 H 2.32373 0.005 1 173 16 18 MET HG3 H 2.32373 0.005 1 174 17 19 VAL N N 109.883 0.05 1 175 17 19 VAL H H 7.89673 0.005 1 176 17 19 VAL CA C 58.317 0.07 1 177 17 19 VAL HA H 4.97473 0.005 1 178 17 19 VAL C C 175.747 0.07 1 179 17 19 VAL CB C 35.177 0.07 1 180 17 19 VAL HB H 2.02073 0.005 1 181 17 19 VAL CG1 C 18.579 0.07 1 182 17 19 VAL HG1 H 0.62173 0.005 1 183 17 19 VAL CG2 C 21.685 0.07 1 184 17 19 VAL HG2 H 0.52673 0.005 1 185 18 20 PHE N N 119.483 0.05 1 186 18 20 PHE H H 8.32673 0.005 1 187 18 20 PHE CA C 57.347 0.07 1 188 18 20 PHE HA H 4.93973 0.005 1 189 18 20 PHE C C 175.917 0.07 1 190 18 20 PHE CB C 41.037 0.07 1 191 18 20 PHE HB2 H 2.70473 0.005 1 192 18 20 PHE HB3 H 2.70473 0.005 1 193 19 21 GLU N N 120.093 0.05 1 194 19 21 GLU H H 9.05073 0.005 1 195 19 21 GLU CA C 53.157 0.07 1 196 19 21 GLU HA H 4.77673 0.005 1 197 19 21 GLU C C 174.417 0.07 1 198 19 21 GLU CB C 34.317 0.07 1 199 19 21 GLU HB2 H 2.02873 0.005 1 200 19 21 GLU HB3 H 1.80673 0.005 1 201 19 21 GLU CG C 37.206 0.07 1 202 19 21 GLU HG2 H 2.16673 0.005 1 203 19 21 GLU HG3 H 2.16673 0.005 1 204 20 22 PRO CA C 63.757 0.07 1 205 20 22 PRO HA H 4.84273 0.005 1 206 20 22 PRO C C 173.237 0.07 1 207 20 22 PRO CB C 34.777 0.07 1 208 20 22 PRO HB2 H 2.53773 0.005 1 209 20 22 PRO HB3 H 2.15673 0.005 1 210 20 22 PRO CG C 24.743 0.07 1 211 20 22 PRO HG2 H 1.97673 0.005 1 212 20 22 PRO HG3 H 1.76973 0.005 1 213 20 22 PRO CD C 50.417 0.07 1 214 20 22 PRO HD2 H 3.90873 0.005 1 215 20 22 PRO HD3 H 3.56473 0.005 1 216 21 23 ALA N N 115.513 0.05 1 217 21 23 ALA H H 7.93373 0.005 1 218 21 23 ALA CA C 51.937 0.07 1 219 21 23 ALA HA H 4.49673 0.005 1 220 21 23 ALA C C 175.427 0.07 1 221 21 23 ALA CB C 20.327 0.07 1 222 21 23 ALA HB H 1.74273 0.005 1 223 22 24 TYR N N 117.333 0.05 1 224 22 24 TYR H H 7.34073 0.005 1 225 22 24 TYR CA C 56.307 0.07 1 226 22 24 TYR HA H 5.20973 0.005 1 227 22 24 TYR C C 174.547 0.07 1 228 22 24 TYR CB C 39.587 0.07 1 229 22 24 TYR HB2 H 3.01673 0.005 1 230 22 24 TYR HB3 H 2.73573 0.005 1 231 22 24 TYR CD1 C 131.707 0.07 1 232 22 24 TYR HD1 H 6.91173 0.005 1 233 22 24 TYR CD2 C 131.707 0.07 1 234 22 24 TYR HD2 H 6.91173 0.005 1 235 22 24 TYR CE1 C 115.837 0.07 1 236 22 24 TYR HE1 H 6.60173 0.005 1 237 22 24 TYR CE2 C 115.837 0.07 1 238 22 24 TYR HE2 H 6.60173 0.005 1 239 23 25 ILE N N 128.993 0.05 1 240 23 25 ILE H H 8.75773 0.005 1 241 23 25 ILE CA C 60.637 0.07 1 242 23 25 ILE HA H 3.94573 0.005 1 243 23 25 ILE C C 172.887 0.07 1 244 23 25 ILE CB C 40.457 0.07 1 245 23 25 ILE HB H 1.55673 0.005 1 246 23 25 ILE CG1 C 28.947 0.07 1 247 23 25 ILE HG12 H 1.06973 0.005 1 248 23 25 ILE HG13 H 0.65773 0.005 1 249 23 25 ILE CG2 C 20.026 0.07 1 250 23 25 ILE HG2 H 0.56573 0.005 1 251 23 25 ILE CD1 C 16.066 0.07 1 252 23 25 ILE HD1 H 0.54873 0.005 1 253 24 26 LYS N N 127.033 0.05 1 254 24 26 LYS H H 8.04773 0.005 1 255 24 26 LYS CA C 55.157 0.07 1 256 24 26 LYS HA H 4.85673 0.005 1 257 24 26 LYS C C 174.597 0.07 1 258 24 26 LYS CB C 33.147 0.07 1 259 24 26 LYS HB2 H 1.81773 0.005 1 260 24 26 LYS HB3 H 1.61373 0.005 1 261 24 26 LYS CG C 25.014 0.07 1 262 24 26 LYS HG2 H 1.39073 0.005 1 263 24 26 LYS HG3 H 1.39073 0.005 1 264 24 26 LYS CE C 42.47 0.07 1 265 24 26 LYS HE2 H 3.00273 0.005 1 266 24 26 LYS HE3 H 3.00273 0.005 1 267 25 27 ALA N N 126.323 0.05 1 268 25 27 ALA H H 8.49373 0.005 1 269 25 27 ALA CA C 50.077 0.07 1 270 25 27 ALA HA H 4.68973 0.005 1 271 25 27 ALA C C 174.827 0.07 1 272 25 27 ALA CB C 23.067 0.07 1 273 25 27 ALA HB H 1.04273 0.005 1 274 26 28 ASN N N 119.433 0.05 1 275 26 28 ASN H H 9.31573 0.005 1 276 26 28 ASN CA C 50.837 0.07 1 277 26 28 ASN HA H 5.11573 0.005 1 278 26 28 ASN C C 172.387 0.07 1 279 26 28 ASN CB C 39.537 0.07 1 280 26 28 ASN HB2 H 2.53973 0.005 1 281 26 28 ASN HB3 H 2.53973 0.005 1 282 26 28 ASN ND2 N 110.292 0.05 1 283 26 28 ASN HD21 H 8.29773 0.005 1 284 26 28 ASN HD22 H 6.99573 0.005 1 285 27 29 PRO CA C 64.197 0.07 1 286 27 29 PRO HA H 4.10573 0.005 1 287 27 29 PRO C C 177.547 0.07 1 288 27 29 PRO CB C 31.567 0.07 1 289 27 29 PRO HB2 H 2.32273 0.005 1 290 27 29 PRO HB3 H 2.04773 0.005 1 291 27 29 PRO CG C 26.481 0.07 1 292 27 29 PRO HG2 H 1.98173 0.005 1 293 27 29 PRO HG3 H 1.98173 0.005 1 294 27 29 PRO CD C 49.066 0.07 1 295 27 29 PRO HD2 H 3.40373 0.005 1 296 27 29 PRO HD3 H 3.33073 0.005 1 297 28 30 GLY N N 114.753 0.05 1 298 28 30 GLY H H 9.40073 0.005 1 299 28 30 GLY CA C 44.847 0.07 1 300 28 30 GLY HA2 H 4.38173 0.005 1 301 28 30 GLY HA3 H 3.40373 0.005 1 302 28 30 GLY C C 174.397 0.07 1 303 29 31 ASP N N 122.163 0.05 1 304 29 31 ASP H H 7.97573 0.005 1 305 29 31 ASP CA C 55.297 0.07 1 306 29 31 ASP HA H 4.92873 0.005 1 307 29 31 ASP C C 174.687 0.07 1 308 29 31 ASP CB C 41.977 0.07 1 309 29 31 ASP HB2 H 2.75773 0.005 1 310 29 31 ASP HB3 H 2.68873 0.005 1 311 30 32 THR N N 106.263 0.05 1 312 30 32 THR H H 8.49973 0.005 1 313 30 32 THR CA C 59.017 0.07 1 314 30 32 THR HA H 5.25973 0.005 1 315 30 32 THR C C 173.407 0.07 1 316 30 32 THR CB C 71.597 0.07 1 317 30 32 THR HB H 3.79773 0.005 1 318 30 32 THR CG2 C 21.324 0.07 1 319 30 32 THR HG2 H 0.95073 0.005 1 320 31 33 VAL N N 122.433 0.05 1 321 31 33 VAL H H 9.09373 0.005 1 322 31 33 VAL CA C 60.317 0.07 1 323 31 33 VAL HA H 4.55073 0.005 1 324 31 33 VAL C C 175.127 0.07 1 325 31 33 VAL CB C 33.497 0.07 1 326 31 33 VAL HB H 1.68273 0.005 1 327 31 33 VAL CG1 C 20.27 0.07 1 328 31 33 VAL HG1 H 0.49273 0.005 1 329 31 33 VAL CG2 C 23.179 0.07 1 330 31 33 VAL HG2 H 0.05973 0.005 1 331 32 34 THR N N 123.163 0.05 1 332 32 34 THR H H 8.88073 0.005 1 333 32 34 THR CA C 61.977 0.07 1 334 32 34 THR HA H 4.88073 0.005 1 335 32 34 THR C C 172.637 0.07 1 336 32 34 THR CB C 69.857 0.07 1 337 32 34 THR HB H 3.85773 0.005 1 338 32 34 THR CG2 C 20.825 0.07 1 339 32 34 THR HG2 H 1.07173 0.005 1 340 33 35 PHE N N 126.343 0.05 1 341 33 35 PHE H H 9.63973 0.005 1 342 33 35 PHE CA C 57.317 0.07 1 343 33 35 PHE HA H 4.94973 0.005 1 344 33 35 PHE C C 175.107 0.07 1 345 33 35 PHE CB C 40.157 0.07 1 346 33 35 PHE HB2 H 3.17973 0.005 1 347 33 35 PHE HB3 H 3.12773 0.005 1 348 33 35 PHE CD1 C 131.037 0.07 1 349 33 35 PHE HD1 H 7.33373 0.005 1 350 33 35 PHE CD2 C 131.037 0.07 1 351 33 35 PHE HD2 H 7.33373 0.005 1 352 34 36 ILE N N 122.033 0.05 1 353 34 36 ILE H H 9.13973 0.005 1 354 34 36 ILE CA C 57.867 0.07 1 355 34 36 ILE HA H 4.76073 0.005 1 356 34 36 ILE C C 175.017 0.07 1 357 34 36 ILE CB C 41.237 0.07 1 358 34 36 ILE HB H 1.80173 0.005 1 359 34 36 ILE CG1 C 27.114 0.07 1 360 34 36 ILE HG12 H 1.50573 0.005 1 361 34 36 ILE HG13 H 0.99973 0.005 1 362 34 36 ILE CG2 C 16.355 0.07 1 363 34 36 ILE HG2 H 0.74973 0.005 1 364 34 36 ILE CD1 C 13.24 0.07 1 365 34 36 ILE HD1 H 0.73673 0.005 1 366 35 37 PRO CA C 61.907 0.07 1 367 35 37 PRO HA H 4.94273 0.005 1 368 35 37 PRO C C 174.747 0.07 1 369 35 37 PRO CB C 29.677 0.07 1 370 35 37 PRO HB2 H 2.38173 0.005 1 371 35 37 PRO HB3 H 2.05173 0.005 1 372 35 37 PRO CG C 27.238 0.07 1 373 35 37 PRO HG2 H 2.04373 0.005 1 374 35 37 PRO HG3 H 1.84673 0.005 1 375 35 37 PRO CD C 51.125 0.07 1 376 35 37 PRO HD2 H 3.75973 0.005 1 377 35 37 PRO HD3 H 3.75973 0.005 1 378 36 38 VAL N N 114.073 0.05 1 379 36 38 VAL H H 8.24573 0.005 1 380 36 38 VAL CA C 65.787 0.07 1 381 36 38 VAL HA H 3.63673 0.005 1 382 36 38 VAL C C 177.227 0.07 1 383 36 38 VAL CB C 32.257 0.07 1 384 36 38 VAL HB H 1.91673 0.005 1 385 36 38 VAL CG1 C 20.714 0.07 1 386 36 38 VAL HG1 H 0.83773 0.005 1 387 36 38 VAL CG2 C 22.457 0.07 1 388 36 38 VAL HG2 H 0.73773 0.005 1 389 37 39 ASP N N 115.223 0.05 1 390 37 39 ASP H H 7.11773 0.005 1 391 37 39 ASP CA C 52.707 0.07 1 392 37 39 ASP HA H 5.06473 0.005 1 393 37 39 ASP C C 174.817 0.07 1 394 37 39 ASP CB C 44.047 0.07 1 395 37 39 ASP HB2 H 2.84173 0.005 1 396 37 39 ASP HB3 H 2.22373 0.005 1 397 38 40 LYS N N 116.313 0.05 1 398 38 40 LYS H H 8.02873 0.005 1 399 38 40 LYS CA C 55.857 0.07 1 400 38 40 LYS HA H 4.33673 0.005 1 401 38 40 LYS C C 177.937 0.07 1 402 38 40 LYS CB C 33.057 0.07 1 403 38 40 LYS HB2 H 1.86973 0.005 1 404 38 40 LYS HB3 H 1.70573 0.005 1 405 39 41 GLY N N 107.093 0.05 1 406 39 41 GLY H H 9.80373 0.005 1 407 39 41 GLY CA C 44.717 0.07 1 408 39 41 GLY HA2 H 3.93373 0.005 1 409 39 41 GLY HA3 H 3.32573 0.005 1 410 39 41 GLY C C 172.367 0.07 1 411 40 42 HIS N N 115.723 0.05 1 412 40 42 HIS H H 7.07373 0.005 1 413 40 42 HIS CA C 54.367 0.07 1 414 40 42 HIS HA H 5.95673 0.005 1 415 40 42 HIS C C 174.797 0.07 1 416 40 42 HIS CB C 36.437 0.07 1 417 40 42 HIS HB2 H 3.35173 0.005 1 418 40 42 HIS HB3 H 2.52773 0.005 1 419 41 43 ASN N N 124.943 0.05 1 420 41 43 ASN H H 9.46773 0.005 1 421 41 43 ASN CA C 52.147 0.07 1 422 41 43 ASN HA H 4.82473 0.005 1 423 41 43 ASN C C 170.077 0.07 1 424 41 43 ASN CB C 40.707 0.07 1 425 41 43 ASN HB2 H 2.87273 0.005 1 426 41 43 ASN HB3 H 2.20073 0.005 1 427 41 43 ASN ND2 N 106.873 0.05 1 428 41 43 ASN HD21 H 7.14973 0.005 1 429 41 43 ASN HD22 H 6.80873 0.005 1 430 42 44 VAL N N 111.173 0.05 1 431 42 44 VAL H H 7.66373 0.005 1 432 42 44 VAL CA C 59.887 0.07 1 433 42 44 VAL HA H 5.02973 0.005 1 434 42 44 VAL C C 173.237 0.07 1 435 42 44 VAL CB C 34.447 0.07 1 436 42 44 VAL HB H 1.46473 0.005 1 437 42 44 VAL CG1 C 18.514 0.07 1 438 42 44 VAL HG1 H 0.27373 0.005 1 439 42 44 VAL CG2 C 21.502 0.07 1 440 42 44 VAL HG2 H 0.14673 0.005 1 441 43 45 GLU N N 125.293 0.05 1 442 43 45 GLU H H 9.16773 0.005 1 443 43 45 GLU CA C 54.337 0.07 1 444 43 45 GLU HA H 4.52973 0.005 1 445 43 45 GLU C C 175.047 0.07 1 446 43 45 GLU CB C 33.067 0.07 1 447 43 45 GLU HB2 H 1.76673 0.005 1 448 43 45 GLU HB3 H 1.58673 0.005 1 449 43 45 GLU CG C 35.424 0.07 1 450 43 45 GLU HG2 H 2.30573 0.005 1 451 43 45 GLU HG3 H 2.16773 0.005 1 452 44 46 SER N N 118.713 0.05 1 453 44 46 SER H H 7.90873 0.005 1 454 44 46 SER CA C 57.807 0.07 1 455 44 46 SER HA H 3.80373 0.005 1 456 44 46 SER C C 173.847 0.07 1 457 44 46 SER CB C 63.397 0.07 1 458 44 46 SER HB2 H 3.61273 0.005 1 459 44 46 SER HB3 H 2.54173 0.005 1 460 45 47 ILE N N 122.973 0.05 1 461 45 47 ILE H H 7.68273 0.005 1 462 45 47 ILE CA C 62.167 0.07 1 463 45 47 ILE HA H 3.80573 0.005 1 464 45 47 ILE C C 176.697 0.07 1 465 45 47 ILE CB C 38.137 0.07 1 466 45 47 ILE HB H 1.55273 0.005 1 467 45 47 ILE CG1 C 29.12 0.07 1 468 45 47 ILE HG12 H 1.46473 0.005 1 469 45 47 ILE HG13 H 1.46473 0.005 1 470 45 47 ILE CG2 C 17.719 0.07 1 471 45 47 ILE HG2 H 0.93773 0.005 1 472 45 47 ILE CD1 C 14.414 0.07 1 473 45 47 ILE HD1 H 0.73573 0.005 1 474 47 49 ASP CA C 56.787 0.07 1 475 47 49 ASP HA H 4.47173 0.005 1 476 47 49 ASP C C 176.047 0.07 1 477 47 49 ASP CB C 39.507 0.07 1 478 47 49 ASP HB2 H 3.07773 0.005 1 479 47 49 ASP HB3 H 2.91073 0.005 1 480 48 50 MET N N 118.383 0.05 1 481 48 50 MET H H 8.09273 0.005 1 482 48 50 MET CA C 54.437 0.07 1 483 48 50 MET HA H 4.63573 0.005 1 484 48 50 MET C C 172.817 0.07 1 485 48 50 MET CB C 33.167 0.07 1 486 48 50 MET HB2 H 2.15973 0.005 1 487 48 50 MET HB3 H 1.94073 0.005 1 488 48 50 MET CG C 33.937 0.07 1 489 48 50 MET HG2 H 2.49873 0.005 1 490 48 50 MET HG3 H 2.37173 0.005 1 491 49 51 ILE N N 107.933 0.05 1 492 49 51 ILE H H 6.83273 0.005 1 493 49 51 ILE CA C 58.207 0.07 1 494 49 51 ILE HA H 4.84873 0.005 1 495 49 51 ILE CB C 38.807 0.07 1 496 49 51 ILE HB H 1.66073 0.005 1 497 49 51 ILE CG2 C 18.711 0.07 1 498 49 51 ILE HG2 H 0.99273 0.005 1 499 50 52 PRO CA C 62.977 0.07 1 500 50 52 PRO HA H 4.20273 0.005 1 501 50 52 PRO C C 176.297 0.07 1 502 50 52 PRO CB C 32.417 0.07 1 503 50 52 PRO HB2 H 2.25573 0.005 1 504 50 52 PRO HB3 H 1.45273 0.005 1 505 50 52 PRO CG C 29.192 0.07 1 506 50 52 PRO HG2 H 1.30373 0.005 1 507 50 52 PRO HG3 H 1.30373 0.005 1 508 50 52 PRO CD C 49.199 0.07 1 509 50 52 PRO HD2 H 2.59973 0.005 1 510 50 52 PRO HD3 H 2.03573 0.005 1 511 51 53 GLU N N 122.443 0.05 1 512 51 53 GLU H H 8.54773 0.005 1 513 51 53 GLU CA C 58.377 0.07 1 514 51 53 GLU HA H 4.01573 0.005 1 515 51 53 GLU C C 177.477 0.07 1 516 51 53 GLU CB C 29.417 0.07 1 517 51 53 GLU HB2 H 1.98473 0.005 1 518 51 53 GLU HB3 H 1.94173 0.005 1 519 51 53 GLU CG C 36.277 0.07 1 520 51 53 GLU HG2 H 2.27373 0.005 1 521 51 53 GLU HG3 H 2.27373 0.005 1 522 52 54 GLY N N 112.263 0.05 1 523 52 54 GLY H H 8.61473 0.005 1 524 52 54 GLY CA C 45.097 0.07 1 525 52 54 GLY HA2 H 4.22073 0.005 1 526 52 54 GLY HA3 H 3.67073 0.005 1 527 52 54 GLY C C 174.387 0.07 1 528 53 55 ALA N N 122.213 0.05 1 529 53 55 ALA H H 7.77173 0.005 1 530 53 55 ALA CA C 51.247 0.07 1 531 53 55 ALA HA H 4.55173 0.005 1 532 53 55 ALA C C 176.407 0.07 1 533 53 55 ALA CB C 20.217 0.07 1 534 53 55 ALA HB H 1.44373 0.005 1 535 54 56 GLU N N 120.943 0.05 1 536 54 56 GLU H H 8.38573 0.005 1 537 54 56 GLU CA C 55.767 0.07 1 538 54 56 GLU HA H 4.41373 0.005 1 539 54 56 GLU C C 175.967 0.07 1 540 54 56 GLU CB C 31.437 0.07 1 541 54 56 GLU HB2 H 2.14773 0.005 1 542 54 56 GLU HB3 H 2.01173 0.005 1 543 54 56 GLU CG C 36.396 0.07 1 544 54 56 GLU HG2 H 2.46873 0.005 1 545 54 56 GLU HG3 H 2.42973 0.005 1 546 55 57 LYS N N 121.433 0.05 1 547 55 57 LYS H H 8.04973 0.005 1 548 55 57 LYS CA C 56.107 0.07 1 549 55 57 LYS HA H 4.16773 0.005 1 550 55 57 LYS C C 175.517 0.07 1 551 55 57 LYS CB C 32.827 0.07 1 552 55 57 LYS HB2 H 1.69973 0.005 1 553 55 57 LYS HB3 H 1.69973 0.005 1 554 55 57 LYS CG C 24.346 0.07 1 555 55 57 LYS HG2 H 1.39773 0.005 1 556 55 57 LYS HG3 H 1.31173 0.005 1 557 55 57 LYS CD C 29.326 0.07 1 558 55 57 LYS HD2 H 1.61973 0.005 1 559 55 57 LYS HD3 H 1.61973 0.005 1 560 55 57 LYS CE C 42.236 0.07 1 561 55 57 LYS HE2 H 2.96073 0.005 1 562 55 57 LYS HE3 H 2.96073 0.005 1 563 56 58 PHE N N 114.963 0.05 1 564 56 58 PHE H H 7.80173 0.005 1 565 56 58 PHE CA C 55.667 0.07 1 566 56 58 PHE HA H 4.97373 0.005 1 567 56 58 PHE C C 173.677 0.07 1 568 56 58 PHE CB C 41.817 0.07 1 569 56 58 PHE HB2 H 3.14473 0.005 1 570 56 58 PHE HB3 H 3.01873 0.005 1 571 56 58 PHE CD1 C 132.227 0.07 1 572 56 58 PHE HD1 H 6.99673 0.005 1 573 56 58 PHE CD2 C 132.227 0.07 1 574 56 58 PHE HD2 H 6.99673 0.005 1 575 57 59 LYS N N 119.863 0.05 1 576 57 59 LYS H H 8.13073 0.005 1 577 57 59 LYS CA C 56.297 0.07 1 578 57 59 LYS HA H 4.71673 0.005 1 579 57 59 LYS C C 174.327 0.07 1 580 57 59 LYS CB C 35.677 0.07 1 581 57 59 LYS HB2 H 1.70073 0.005 1 582 57 59 LYS HB3 H 1.68573 0.005 1 583 57 59 LYS HG2 H 1.05373 0.005 1 584 57 59 LYS HG3 H 1.05373 0.005 1 585 57 59 LYS HD2 H 1.24273 0.005 1 586 57 59 LYS HD3 H 1.24273 0.005 1 587 57 59 LYS HE2 H 2.96073 0.005 1 588 57 59 LYS HE3 H 2.96073 0.005 1 589 58 60 SER N N 123.923 0.05 1 590 58 60 SER H H 9.42173 0.005 1 591 58 60 SER CA C 57.007 0.07 1 592 58 60 SER HA H 4.52973 0.005 1 593 58 60 SER C C 174.727 0.07 1 594 58 60 SER CB C 65.767 0.07 1 595 58 60 SER HB2 H 4.20873 0.005 1 596 58 60 SER HB3 H 2.95373 0.005 1 597 59 61 LYS N N 119.903 0.05 1 598 59 61 LYS H H 8.82073 0.005 1 599 59 61 LYS CA C 55.737 0.07 1 600 59 61 LYS HA H 4.38973 0.005 1 601 59 61 LYS C C 177.517 0.07 1 602 59 61 LYS CB C 33.387 0.07 1 603 59 61 LYS HB2 H 1.84273 0.005 1 604 59 61 LYS HB3 H 1.68273 0.005 1 605 60 62 ILE N N 123.743 0.05 1 606 60 62 ILE H H 8.32873 0.005 1 607 60 62 ILE CA C 62.477 0.07 1 608 60 62 ILE HA H 3.92373 0.005 1 609 60 62 ILE C C 176.617 0.07 1 610 60 62 ILE CB C 37.807 0.07 1 611 60 62 ILE HB H 1.63473 0.005 1 612 60 62 ILE CG1 C 28.075 0.07 1 613 60 62 ILE HG12 H 1.39373 0.005 1 614 60 62 ILE HG13 H 0.98873 0.005 1 615 60 62 ILE CG2 C 16.144 0.07 1 616 60 62 ILE HG2 H 0.76673 0.005 1 617 60 62 ILE CD1 C 13.07 0.07 1 618 60 62 ILE HD1 H 0.66073 0.005 1 619 61 63 ASN N N 115.323 0.05 1 620 61 63 ASN H H 8.49173 0.005 1 621 61 63 ASN CA C 56.317 0.07 1 622 61 63 ASN HA H 4.41673 0.005 1 623 61 63 ASN C C 174.017 0.07 1 624 61 63 ASN CB C 36.917 0.07 1 625 61 63 ASN HB2 H 3.50273 0.005 1 626 61 63 ASN HB3 H 3.11173 0.005 1 627 61 63 ASN ND2 N 112.37 0.05 1 628 61 63 ASN HD21 H 7.62973 0.005 1 629 61 63 ASN HD22 H 7.10073 0.005 1 630 62 64 GLU N N 119.503 0.05 1 631 62 64 GLU H H 7.68273 0.005 1 632 62 64 GLU CA C 55.757 0.07 1 633 62 64 GLU HA H 4.61873 0.005 1 634 62 64 GLU C C 175.997 0.07 1 635 62 64 GLU CB C 32.067 0.07 1 636 62 64 GLU HB2 H 2.26673 0.005 1 637 62 64 GLU HB3 H 2.01573 0.005 1 638 62 64 GLU CG C 36.391 0.07 1 639 62 64 GLU HG2 H 2.34273 0.005 1 640 62 64 GLU HG3 H 2.34273 0.005 1 641 63 65 ASN N N 122.523 0.05 1 642 63 65 ASN H H 8.64973 0.005 1 643 63 65 ASN CA C 53.347 0.07 1 644 63 65 ASN HA H 5.27773 0.005 1 645 63 65 ASN C C 175.147 0.07 1 646 63 65 ASN CB C 38.247 0.07 1 647 63 65 ASN HB2 H 2.80073 0.005 1 648 63 65 ASN HB3 H 2.57673 0.005 1 649 63 65 ASN ND2 N 108.46 0.05 1 650 63 65 ASN HD21 H 7.21473 0.005 1 651 63 65 ASN HD22 H 6.56373 0.005 1 652 64 66 TYR N N 124.323 0.05 1 653 64 66 TYR H H 8.77873 0.005 1 654 64 66 TYR CA C 58.567 0.07 1 655 64 66 TYR HA H 4.78473 0.005 1 656 64 66 TYR C C 173.057 0.07 1 657 64 66 TYR CB C 43.057 0.07 1 658 64 66 TYR HB2 H 2.93073 0.005 1 659 64 66 TYR HB3 H 2.87973 0.005 1 660 64 66 TYR CD1 C 130.737 0.07 1 661 64 66 TYR HD1 H 6.93573 0.005 1 662 64 66 TYR CD2 C 130.737 0.07 1 663 64 66 TYR HD2 H 6.93573 0.005 1 664 64 66 TYR CE1 C 116.497 0.07 1 665 64 66 TYR HE1 H 6.47973 0.005 1 666 64 66 TYR CE2 C 116.497 0.07 1 667 64 66 TYR HE2 H 6.47973 0.005 1 668 65 67 VAL N N 127.423 0.05 1 669 65 67 VAL H H 7.65973 0.005 1 670 65 67 VAL CA C 61.517 0.07 1 671 65 67 VAL HA H 4.44173 0.005 1 672 65 67 VAL C C 173.767 0.07 1 673 65 67 VAL CB C 32.467 0.07 1 674 65 67 VAL HB H 1.70173 0.005 1 675 65 67 VAL CG1 C 20.716 0.07 1 676 65 67 VAL HG1 H 0.83073 0.005 1 677 65 67 VAL CG2 C 20.711 0.07 1 678 65 67 VAL HG2 H 0.60273 0.005 1 679 66 68 LEU N N 110.993 0.05 1 680 66 68 LEU H H 9.16273 0.005 1 681 66 68 LEU CA C 52.997 0.07 1 682 66 68 LEU HA H 4.28373 0.005 1 683 66 68 LEU C C 175.527 0.07 1 684 66 68 LEU CB C 45.537 0.07 1 685 66 68 LEU HB2 H 1.96573 0.005 1 686 66 68 LEU HB3 H 1.03073 0.005 1 687 66 68 LEU CG C 26.368 0.07 1 688 66 68 LEU HG H 0.25573 0.005 1 689 66 68 LEU CD1 C 26.823 0.07 1 690 66 68 LEU HD1 H 0.93973 0.005 1 691 66 68 LEU CD2 C 26.823 0.07 1 692 66 68 LEU HD2 H 0.25773 0.005 1 693 67 69 THR N N 123.213 0.05 1 694 67 69 THR H H 8.38273 0.005 1 695 67 69 THR CA C 62.417 0.07 1 696 67 69 THR HA H 4.58673 0.005 1 697 67 69 THR C C 174.627 0.07 1 698 67 69 THR CB C 68.657 0.07 1 699 67 69 THR HB H 3.88273 0.005 1 700 67 69 THR CG2 C 20.722 0.07 1 701 67 69 THR HG2 H 0.92573 0.005 1 702 68 70 VAL N N 120.683 0.05 1 703 68 70 VAL H H 8.14973 0.005 1 704 68 70 VAL CA C 59.707 0.07 1 705 68 70 VAL HA H 4.31773 0.005 1 706 68 70 VAL C C 175.747 0.07 1 707 68 70 VAL CB C 32.397 0.07 1 708 68 70 VAL HB H 1.74273 0.005 1 709 68 70 VAL CG1 C 19.195 0.07 1 710 68 70 VAL HG1 H 0.63073 0.005 1 711 68 70 VAL CG2 C 22.711 0.07 1 712 68 70 VAL HG2 H 0.27873 0.005 1 713 69 71 THR N N 116.103 0.05 1 714 69 71 THR H H 8.64973 0.005 1 715 69 71 THR CA C 63.147 0.07 1 716 69 71 THR HA H 4.22173 0.005 1 717 69 71 THR C C 174.167 0.07 1 718 69 71 THR CB C 70.057 0.07 1 719 69 71 THR HB H 4.13173 0.005 1 720 69 71 THR CG2 C 22.024 0.07 1 721 69 71 THR HG2 H 1.11973 0.005 1 722 70 72 GLN N N 120.373 0.05 1 723 70 72 GLN H H 7.82173 0.005 1 724 70 72 GLN CA C 52.987 0.07 1 725 70 72 GLN HA H 4.78973 0.005 1 726 70 72 GLN C C 174.587 0.07 1 727 70 72 GLN CB C 28.777 0.07 1 728 70 72 GLN HB2 H 2.06273 0.005 1 729 70 72 GLN HB3 H 1.93573 0.005 1 730 70 72 GLN CG C 32.686 0.07 1 731 70 72 GLN HG2 H 2.33173 0.005 1 732 70 72 GLN HG3 H 2.33173 0.005 1 733 70 72 GLN NE2 N 110.866 0.05 1 734 70 72 GLN HE21 H 7.44273 0.005 1 735 70 72 GLN HE22 H 6.81673 0.005 1 736 71 73 PRO CA C 62.797 0.07 1 737 71 73 PRO HA H 4.29873 0.005 1 738 71 73 PRO C C 174.997 0.07 1 739 71 73 PRO CB C 32.747 0.07 1 740 71 73 PRO HB2 H 2.32473 0.005 1 741 71 73 PRO HB3 H 2.03973 0.005 1 742 71 73 PRO CG C 27.616 0.07 1 743 71 73 PRO HG2 H 2.14573 0.005 1 744 71 73 PRO HG3 H 1.92873 0.005 1 745 71 73 PRO CD C 51.397 0.07 1 746 71 73 PRO HD2 H 4.00273 0.005 1 747 71 73 PRO HD3 H 3.75773 0.005 1 748 72 74 GLY N N 106.683 0.05 1 749 72 74 GLY H H 8.82073 0.005 1 750 72 74 GLY CA C 43.867 0.07 1 751 72 74 GLY HA2 H 4.59673 0.005 1 752 72 74 GLY HA3 H 3.59573 0.005 1 753 72 74 GLY C C 175.027 0.07 1 754 73 75 ALA N N 123.033 0.05 1 755 73 75 ALA H H 9.83573 0.005 1 756 73 75 ALA CA C 49.917 0.07 1 757 73 75 ALA HA H 5.77673 0.005 1 758 73 75 ALA C C 175.747 0.07 1 759 73 75 ALA CB C 21.077 0.07 1 760 73 75 ALA HB H 1.15073 0.005 1 761 74 76 TYR N N 118.903 0.05 1 762 74 76 TYR H H 9.50673 0.005 1 763 74 76 TYR CA C 55.787 0.07 1 764 74 76 TYR HA H 5.22773 0.005 1 765 74 76 TYR C C 174.017 0.07 1 766 74 76 TYR CB C 40.427 0.07 1 767 74 76 TYR HB2 H 3.34473 0.005 1 768 74 76 TYR HB3 H 2.49373 0.005 1 769 74 76 TYR CD1 C 131.167 0.07 1 770 74 76 TYR HD1 H 7.15773 0.005 1 771 74 76 TYR CD2 C 131.167 0.07 1 772 74 76 TYR HD2 H 7.15773 0.005 1 773 74 76 TYR CE1 C 116.337 0.07 1 774 74 76 TYR HE1 H 6.78773 0.005 1 775 74 76 TYR CE2 C 116.337 0.07 1 776 74 76 TYR HE2 H 6.78773 0.005 1 777 75 77 LEU N N 125.893 0.05 1 778 75 77 LEU H H 8.81873 0.005 1 779 75 77 LEU CA C 53.957 0.07 1 780 75 77 LEU HA H 5.32773 0.005 1 781 75 77 LEU C C 174.487 0.07 1 782 75 77 LEU CB C 44.117 0.07 1 783 75 77 LEU HB2 H 2.15873 0.005 1 784 75 77 LEU HB3 H 1.13073 0.005 1 785 75 77 LEU CG C 27.967 0.07 1 786 75 77 LEU HG H 1.67573 0.005 1 787 75 77 LEU CD1 C 25.602 0.07 1 788 75 77 LEU HD1 H 1.05873 0.005 1 789 75 77 LEU CD2 C 26.397 0.07 1 790 75 77 LEU HD2 H 0.92173 0.005 1 791 76 78 VAL N N 118.473 0.05 1 792 76 78 VAL H H 8.69573 0.005 1 793 76 78 VAL CA C 57.817 0.07 1 794 76 78 VAL HA H 4.84473 0.005 1 795 76 78 VAL C C 173.267 0.07 1 796 76 78 VAL CB C 33.847 0.07 1 797 76 78 VAL HB H 1.75873 0.005 1 798 76 78 VAL CG1 C 21.839 0.07 1 799 76 78 VAL HG1 H 0.66773 0.005 1 800 76 78 VAL CG2 C 19.474 0.07 1 801 76 78 VAL HG2 H 0.33173 0.005 1 802 77 79 LYS N N 114.573 0.05 1 803 77 79 LYS H H 8.90573 0.005 1 804 77 79 LYS CA C 52.987 0.07 1 805 77 79 LYS HA H 5.72273 0.005 1 806 77 79 LYS C C 173.857 0.07 1 807 77 79 LYS CB C 37.877 0.07 1 808 77 79 LYS HB2 H 1.90373 0.005 1 809 77 79 LYS HB3 H 1.54473 0.005 1 810 78 80 CYS N N 123.553 0.05 1 811 78 80 CYS H H 7.38873 0.005 1 812 78 80 CYS CA C 58.517 0.07 1 813 78 80 CYS HA H 5.05973 0.005 1 814 78 80 CYS C C 178.107 0.07 1 815 78 80 CYS CB C 32.877 0.07 1 816 78 80 CYS HB2 H 3.13573 0.005 1 817 78 80 CYS HB3 H 2.77273 0.005 1 818 79 81 THR N N 125.273 0.05 1 819 79 81 THR H H 9.58173 0.005 1 820 79 81 THR CA C 64.827 0.07 1 821 79 81 THR HA H 4.31573 0.005 1 822 79 81 THR C C 175.837 0.07 1 823 79 81 THR CB C 70.477 0.07 1 824 79 81 THR HB H 3.72673 0.005 1 825 79 81 THR CG2 C 22.576 0.07 1 826 79 81 THR HG2 H 1.19873 0.005 1 827 80 82 PRO CA C 65.447 0.07 1 828 80 82 PRO C C 179.537 0.07 1 829 81 83 HIS N N 116.143 0.05 1 830 81 83 HIS H H 8.22973 0.005 1 831 81 83 HIS CA C 56.877 0.07 1 832 81 83 HIS HA H 5.14773 0.005 1 833 81 83 HIS C C 177.127 0.07 1 834 81 83 HIS CB C 32.627 0.07 1 835 81 83 HIS HB2 H 3.86873 0.005 1 836 81 83 HIS HB3 H 3.41373 0.005 1 837 81 83 HIS HD2 H 6.98573 0.005 1 838 81 83 HIS HE1 H 8.22773 0.005 1 839 82 84 TYR N N 127.973 0.05 1 840 82 84 TYR H H 8.19873 0.005 1 841 82 84 TYR CA C 60.857 0.07 1 842 82 84 TYR HA H 4.39773 0.005 1 843 82 84 TYR C C 177.707 0.07 1 844 82 84 TYR CB C 39.067 0.07 1 845 82 84 TYR HB2 H 3.70773 0.005 1 846 82 84 TYR HB3 H 2.97473 0.005 1 847 82 84 TYR CD1 C 131.507 0.07 1 848 82 84 TYR HD1 H 7.05773 0.005 1 849 82 84 TYR CD2 C 131.507 0.07 1 850 82 84 TYR HD2 H 7.05773 0.005 1 851 82 84 TYR CE1 C 116.477 0.07 1 852 82 84 TYR HE1 H 6.64573 0.005 1 853 82 84 TYR CE2 C 116.477 0.07 1 854 82 84 TYR HE2 H 6.64573 0.005 1 855 83 85 ALA N N 115.563 0.05 1 856 83 85 ALA H H 8.50373 0.005 1 857 83 85 ALA CA C 53.717 0.07 1 858 83 85 ALA HA H 3.79173 0.005 1 859 83 85 ALA C C 177.977 0.07 1 860 83 85 ALA CB C 17.917 0.07 1 861 83 85 ALA HB H 1.46173 0.005 1 862 84 86 MET N N 113.413 0.05 1 863 84 86 MET H H 7.64173 0.005 1 864 84 86 MET CA C 55.427 0.07 1 865 84 86 MET HA H 4.48173 0.005 1 866 84 86 MET C C 175.617 0.07 1 867 84 86 MET CB C 33.227 0.07 1 868 84 86 MET HB2 H 2.49073 0.005 1 869 84 86 MET HB3 H 2.06873 0.005 1 870 84 86 MET CG C 33.162 0.07 1 871 84 86 MET HG2 H 2.66873 0.005 1 872 84 86 MET HG3 H 2.66873 0.005 1 873 85 87 GLY N N 105.283 0.05 1 874 85 87 GLY H H 8.36373 0.005 1 875 85 87 GLY CA C 45.477 0.07 1 876 85 87 GLY HA2 H 4.21373 0.005 1 877 85 87 GLY HA3 H 3.27673 0.005 1 878 85 87 GLY C C 173.187 0.07 1 879 86 88 MET N N 121.853 0.05 1 880 86 88 MET H H 7.34373 0.005 1 881 86 88 MET CA C 58.787 0.07 1 882 86 88 MET HA H 3.98273 0.005 1 883 86 88 MET C C 173.117 0.07 1 884 86 88 MET CB C 31.397 0.07 1 885 86 88 MET HB2 H 2.41473 0.005 1 886 86 88 MET HB3 H 2.39873 0.005 1 887 86 88 MET HG2 H 2.41473 0.005 1 888 86 88 MET HG3 H 2.41473 0.005 1 889 87 89 ILE N N 119.353 0.05 1 890 87 89 ILE H H 7.55173 0.005 1 891 87 89 ILE CA C 58.737 0.07 1 892 87 89 ILE HA H 5.65273 0.005 1 893 87 89 ILE C C 174.457 0.07 1 894 87 89 ILE CB C 45.157 0.07 1 895 87 89 ILE HB H 2.14573 0.005 1 896 87 89 ILE CG1 C 25.612 0.07 1 897 87 89 ILE HG12 H 1.58373 0.005 1 898 87 89 ILE HG13 H 1.28573 0.005 1 899 87 89 ILE CG2 C 21.666 0.07 1 900 87 89 ILE HG2 H 1.23073 0.005 1 901 87 89 ILE CD1 C 15.218 0.07 1 902 87 89 ILE HD1 H 0.87473 0.005 1 903 88 90 ALA N N 119.763 0.05 1 904 88 90 ALA H H 8.36273 0.005 1 905 88 90 ALA CA C 50.997 0.07 1 906 88 90 ALA HA H 4.76873 0.005 1 907 88 90 ALA C C 173.697 0.07 1 908 88 90 ALA CB C 21.217 0.07 1 909 88 90 ALA HB H 0.69273 0.005 1 910 89 91 LEU N N 121.643 0.05 1 911 89 91 LEU H H 8.90673 0.005 1 912 89 91 LEU CA C 52.827 0.07 1 913 89 91 LEU HA H 5.35773 0.005 1 914 89 91 LEU C C 174.217 0.07 1 915 89 91 LEU CB C 46.487 0.07 1 916 89 91 LEU HB2 H 1.89173 0.005 1 917 89 91 LEU HB3 H 1.07973 0.005 1 918 89 91 LEU CG C 27.721 0.07 1 919 89 91 LEU HG H 1.41473 0.005 1 920 89 91 LEU CD1 C 24.234 0.07 1 921 89 91 LEU HD1 H 0.82873 0.005 1 922 89 91 LEU CD2 C 26.147 0.07 1 923 89 91 LEU HD2 H 0.76473 0.005 1 924 90 92 ILE N N 124.433 0.05 1 925 90 92 ILE H H 9.33573 0.005 1 926 90 92 ILE CA C 59.457 0.07 1 927 90 92 ILE HA H 4.79073 0.005 1 928 90 92 ILE C C 174.707 0.07 1 929 90 92 ILE CB C 39.247 0.07 1 930 90 92 ILE HB H 1.73573 0.005 1 931 90 92 ILE CG1 C 27.333 0.07 1 932 90 92 ILE HG12 H 1.56773 0.005 1 933 90 92 ILE HG13 H 0.75973 0.005 1 934 90 92 ILE CG2 C 17.757 0.07 1 935 90 92 ILE HG2 H 0.46073 0.005 1 936 90 92 ILE CD1 C 14.551 0.07 1 937 90 92 ILE HD1 H 0.60873 0.005 1 938 91 93 ALA N N 114.573 0.05 1 939 91 93 ALA H H 9.27473 0.005 1 940 91 93 ALA CA C 50.907 0.07 1 941 91 93 ALA HA H 4.76573 0.005 1 942 91 93 ALA C C 174.947 0.07 1 943 91 93 ALA CB C 20.407 0.07 1 944 91 93 ALA HB H 1.28973 0.005 1 945 92 94 VAL N N 124.543 0.05 1 946 92 94 VAL H H 8.96573 0.005 1 947 92 94 VAL CA C 61.117 0.07 1 948 92 94 VAL HA H 4.63073 0.005 1 949 92 94 VAL C C 177.617 0.07 1 950 92 94 VAL CB C 31.087 0.07 1 951 92 94 VAL HB H 2.69673 0.005 1 952 92 94 VAL CG1 C 22.789 0.07 1 953 92 94 VAL HG1 H 0.71773 0.005 1 954 92 94 VAL CG2 C 20.995 0.07 1 955 92 94 VAL HG2 H 0.51073 0.005 1 956 93 95 GLY N N 114.893 0.05 1 957 93 95 GLY H H 8.49573 0.005 1 958 93 95 GLY CA C 43.757 0.07 1 959 93 95 GLY HA2 H 4.36673 0.005 1 960 93 95 GLY HA3 H 4.02173 0.005 1 961 93 95 GLY C C 172.437 0.07 1 962 94 96 ASP N N 116.923 0.05 1 963 94 96 ASP H H 8.20373 0.005 1 964 94 96 ASP CA C 54.937 0.07 1 965 94 96 ASP HA H 4.54673 0.005 1 966 94 96 ASP C C 177.027 0.07 1 967 94 96 ASP CB C 42.217 0.07 1 968 94 96 ASP HB2 H 2.66373 0.005 1 969 94 96 ASP HB3 H 2.58573 0.005 1 970 95 97 SER N N 113.253 0.05 1 971 95 97 SER H H 8.69073 0.005 1 972 95 97 SER CA C 56.767 0.07 1 973 95 97 SER HA H 4.24973 0.005 1 974 95 97 SER CB C 63.007 0.07 1 975 95 97 SER HB2 H 3.86273 0.005 1 976 95 97 SER HB3 H 3.74373 0.005 1 977 96 98 PRO CA C 62.987 0.07 1 978 96 98 PRO HA H 4.43873 0.005 1 979 96 98 PRO C C 179.817 0.07 1 980 96 98 PRO CB C 31.927 0.07 1 981 96 98 PRO HB2 H 2.56273 0.005 1 982 96 98 PRO HB3 H 1.52573 0.005 1 983 96 98 PRO CG C 27.968 0.07 1 984 96 98 PRO HG2 H 2.09073 0.005 1 985 96 98 PRO HG3 H 1.85473 0.005 1 986 96 98 PRO CD C 49.752 0.07 1 987 96 98 PRO HD2 H 3.66373 0.005 1 988 96 98 PRO HD3 H 3.66373 0.005 1 989 97 99 ALA N N 127.603 0.05 1 990 97 99 ALA H H 9.10573 0.005 1 991 97 99 ALA CA C 55.017 0.07 1 992 97 99 ALA HA H 4.61973 0.005 1 993 97 99 ALA C C 178.037 0.07 1 994 97 99 ALA CB C 18.847 0.07 1 995 97 99 ALA HB H 1.53373 0.005 1 996 98 100 ASN N N 111.703 0.05 1 997 98 100 ASN H H 8.66273 0.005 1 998 98 100 ASN CA C 52.977 0.07 1 999 98 100 ASN HA H 5.00473 0.005 1 1000 98 100 ASN C C 175.367 0.07 1 1001 98 100 ASN CB C 36.807 0.07 1 1002 98 100 ASN HB2 H 3.15773 0.005 1 1003 98 100 ASN HB3 H 2.70573 0.005 1 1004 98 100 ASN ND2 N 114.148 0.05 1 1005 98 100 ASN HD21 H 7.92273 0.005 1 1006 98 100 ASN HD22 H 7.80873 0.005 1 1007 99 101 LEU N N 121.603 0.05 1 1008 99 101 LEU H H 7.25373 0.005 1 1009 99 101 LEU CA C 58.797 0.07 1 1010 99 101 LEU HA H 3.83973 0.005 1 1011 99 101 LEU C C 177.537 0.07 1 1012 99 101 LEU CB C 42.357 0.07 1 1013 99 101 LEU HB2 H 1.95573 0.005 1 1014 99 101 LEU HB3 H 1.31373 0.005 1 1015 99 101 LEU CG C 26.925 0.07 1 1016 99 101 LEU HG H 1.67473 0.005 1 1017 99 101 LEU CD1 C 25.67 0.07 1 1018 99 101 LEU HD1 H 0.93273 0.005 1 1019 99 101 LEU CD2 C 24.995 0.07 1 1020 99 101 LEU HD2 H 0.87973 0.005 1 1021 100 102 ASP N N 117.223 0.05 1 1022 100 102 ASP H H 8.59473 0.005 1 1023 100 102 ASP CA C 57.767 0.07 1 1024 100 102 ASP HA H 4.26573 0.005 1 1025 100 102 ASP C C 178.957 0.07 1 1026 100 102 ASP CB C 39.937 0.07 1 1027 100 102 ASP HB2 H 2.62073 0.005 1 1028 100 102 ASP HB3 H 2.62073 0.005 1 1029 101 103 GLN N N 119.793 0.05 1 1030 101 103 GLN H H 7.73673 0.005 1 1031 101 103 GLN CA C 58.857 0.07 1 1032 101 103 GLN HA H 3.98373 0.005 1 1033 101 103 GLN C C 178.357 0.07 1 1034 101 103 GLN CB C 28.137 0.07 1 1035 101 103 GLN HB2 H 2.17473 0.005 1 1036 101 103 GLN HB3 H 2.17473 0.005 1 1037 101 103 GLN CG C 33.924 0.07 1 1038 101 103 GLN HG2 H 2.41173 0.005 1 1039 101 103 GLN HG3 H 2.41173 0.005 1 1040 101 103 GLN NE2 N 110.647 0.05 1 1041 101 103 GLN HE21 H 7.41073 0.005 1 1042 101 103 GLN HE22 H 6.79973 0.005 1 1043 102 104 ILE N N 119.173 0.05 1 1044 102 104 ILE H H 7.53473 0.005 1 1045 102 104 ILE CA C 64.807 0.07 1 1046 102 104 ILE HA H 3.77373 0.005 1 1047 102 104 ILE C C 178.907 0.07 1 1048 102 104 ILE CB C 38.297 0.07 1 1049 102 104 ILE HB H 2.05373 0.005 1 1050 102 104 ILE CG1 C 29.16 0.07 1 1051 102 104 ILE HG12 H 1.80173 0.005 1 1052 102 104 ILE HG13 H 0.98173 0.005 1 1053 102 104 ILE CG2 C 18.289 0.07 1 1054 102 104 ILE HG2 H 0.90973 0.005 1 1055 102 104 ILE CD1 C 14.966 0.07 1 1056 102 104 ILE HD1 H 0.58873 0.005 1 1057 103 105 VAL N N 120.463 0.05 1 1058 103 105 VAL H H 8.54673 0.005 1 1059 103 105 VAL CA C 67.937 0.07 1 1060 103 105 VAL HA H 3.35973 0.005 1 1061 103 105 VAL C C 177.517 0.07 1 1062 103 105 VAL CB C 31.677 0.07 1 1063 103 105 VAL HB H 2.15573 0.005 1 1064 103 105 VAL CG1 C 23.687 0.07 1 1065 103 105 VAL HG1 H 0.99473 0.005 1 1066 103 105 VAL CG2 C 21.992 0.07 1 1067 103 105 VAL HG2 H 0.87673 0.005 1 1068 104 106 SER N N 111.343 0.05 1 1069 104 106 SER H H 7.92273 0.005 1 1070 104 106 SER CA C 60.017 0.07 1 1071 104 106 SER HA H 4.25273 0.005 1 1072 104 106 SER C C 174.787 0.07 1 1073 104 106 SER CB C 63.997 0.07 1 1074 104 106 SER HB2 H 3.91873 0.005 1 1075 104 106 SER HB3 H 3.88573 0.005 1 1076 105 107 ALA N N 123.523 0.05 1 1077 105 107 ALA H H 7.12373 0.005 1 1078 105 107 ALA CA C 52.557 0.07 1 1079 105 107 ALA HA H 4.16573 0.005 1 1080 105 107 ALA C C 178.677 0.07 1 1081 105 107 ALA CB C 19.277 0.07 1 1082 105 107 ALA HB H 1.44573 0.005 1 1083 106 108 LYS N N 124.663 0.05 1 1084 106 108 LYS H H 8.71973 0.005 1 1085 106 108 LYS CA C 58.167 0.07 1 1086 106 108 LYS HA H 4.20973 0.005 1 1087 106 108 LYS C C 175.957 0.07 1 1088 106 108 LYS CB C 31.947 0.07 1 1089 106 108 LYS HB2 H 1.78673 0.005 1 1090 106 108 LYS HB3 H 1.78673 0.005 1 1091 106 108 LYS HG2 H 1.47873 0.005 1 1092 106 108 LYS HG3 H 1.47873 0.005 1 1093 107 109 LYS N N 122.573 0.05 1 1094 107 109 LYS H H 8.12873 0.005 1 1095 107 109 LYS CA C 54.417 0.07 1 1096 107 109 LYS HA H 4.88873 0.005 1 1097 107 109 LYS C C 172.387 0.07 1 1098 107 109 LYS CB C 31.817 0.07 1 1099 107 109 LYS HB2 H 1.98873 0.005 1 1100 107 109 LYS HB3 H 1.66073 0.005 1 1101 107 109 LYS CG C 21.045 0.07 1 1102 107 109 LYS HG2 H 1.50073 0.005 1 1103 107 109 LYS HG3 H 1.50073 0.005 1 1104 107 109 LYS CE C 40.159 0.07 1 1105 107 109 LYS HE2 H 2.78273 0.005 1 1106 107 109 LYS HE3 H 2.78273 0.005 1 1107 109 111 LYS N N 125.873 0.05 1 1108 109 111 LYS H H 8.69673 0.005 1 1109 109 111 LYS CA C 60.507 0.07 1 1110 109 111 LYS HA H 4.03673 0.005 1 1111 109 111 LYS C C 178.357 0.07 1 1112 109 111 LYS CB C 32.537 0.07 1 1113 109 111 LYS HB2 H 1.94673 0.005 1 1114 109 111 LYS HB3 H 1.84473 0.005 1 1115 109 111 LYS CG C 24.726 0.07 1 1116 109 111 LYS HG2 H 1.51873 0.005 1 1117 109 111 LYS HG3 H 1.51873 0.005 1 1118 110 112 ILE N N 116.133 0.05 1 1119 110 112 ILE H H 8.54973 0.005 1 1120 110 112 ILE CA C 63.537 0.07 1 1121 110 112 ILE HA H 4.06973 0.005 1 1122 110 112 ILE C C 177.277 0.07 1 1123 110 112 ILE CB C 37.887 0.07 1 1124 110 112 ILE HB H 1.74473 0.005 1 1125 110 112 ILE CG1 C 29.743 0.07 1 1126 110 112 ILE HG12 H 1.53973 0.005 1 1127 110 112 ILE HG13 H 1.13173 0.005 1 1128 110 112 ILE CG2 C 17.891 0.07 1 1129 110 112 ILE HG2 H 0.74273 0.005 1 1130 110 112 ILE CD1 C 13.77 0.07 1 1131 110 112 ILE HD1 H 0.92273 0.005 1 1132 111 113 VAL N N 119.883 0.05 1 1133 111 113 VAL H H 6.57773 0.005 1 1134 111 113 VAL CA C 66.247 0.07 1 1135 111 113 VAL HA H 3.42573 0.005 1 1136 111 113 VAL C C 176.637 0.07 1 1137 111 113 VAL CB C 31.497 0.07 1 1138 111 113 VAL HB H 2.09273 0.005 1 1139 111 113 VAL CG1 C 21.862 0.07 1 1140 111 113 VAL HG1 H 1.01273 0.005 1 1141 111 113 VAL CG2 C 23.621 0.07 1 1142 111 113 VAL HG2 H 0.52773 0.005 1 1143 112 114 GLN N N 120.213 0.05 1 1144 112 114 GLN H H 8.22873 0.005 1 1145 112 114 GLN CA C 58.927 0.07 1 1146 112 114 GLN HA H 3.88173 0.005 1 1147 112 114 GLN C C 178.087 0.07 1 1148 112 114 GLN CB C 27.487 0.07 1 1149 112 114 GLN HB2 H 2.09873 0.005 1 1150 112 114 GLN HB3 H 2.09873 0.005 1 1151 112 114 GLN CG C 31.465 0.07 1 1152 112 114 GLN HG2 H 2.51473 0.005 1 1153 112 114 GLN HG3 H 2.51473 0.005 1 1154 112 114 GLN NE2 N 116.093 0.05 1 1155 112 114 GLN HE21 H 8.14273 0.005 1 1156 112 114 GLN HE22 H 6.81673 0.005 1 1157 113 115 GLU N N 116.883 0.05 1 1158 113 115 GLU H H 8.52273 0.005 1 1159 113 115 GLU CA C 59.557 0.07 1 1160 113 115 GLU HA H 4.03073 0.005 1 1161 113 115 GLU C C 180.037 0.07 1 1162 113 115 GLU CB C 29.737 0.07 1 1163 113 115 GLU HB2 H 2.13073 0.005 1 1164 113 115 GLU HB3 H 2.04573 0.005 1 1165 113 115 GLU CG C 36.916 0.07 1 1166 113 115 GLU HG2 H 2.50273 0.005 1 1167 113 115 GLU HG3 H 2.24073 0.005 1 1168 114 116 ARG N N 118.903 0.05 1 1169 114 116 ARG H H 7.69773 0.005 1 1170 114 116 ARG CA C 59.607 0.07 1 1171 114 116 ARG HA H 4.15073 0.005 1 1172 114 116 ARG C C 178.527 0.07 1 1173 114 116 ARG CB C 29.697 0.07 1 1174 114 116 ARG HB2 H 2.18173 0.005 1 1175 114 116 ARG HB3 H 1.91773 0.005 1 1176 114 116 ARG CG C 28.061 0.07 1 1177 114 116 ARG CD C 43.554 0.07 1 1178 114 116 ARG HD2 H 3.63273 0.005 1 1179 114 116 ARG HD3 H 3.32273 0.005 1 1180 114 116 ARG HG2 H 2.03373 0.005 1 1181 115 117 LEU N N 120.293 0.05 1 1182 115 117 LEU H H 8.84573 0.005 1 1183 115 117 LEU CA C 57.917 0.07 1 1184 115 117 LEU HA H 3.94673 0.005 1 1185 115 117 LEU C C 177.877 0.07 1 1186 115 117 LEU CB C 41.997 0.07 1 1187 115 117 LEU HB2 H 2.17073 0.005 1 1188 115 117 LEU HB3 H 1.38773 0.005 1 1189 115 117 LEU CG C 27.411 0.07 1 1190 115 117 LEU HG H 0.90273 0.005 1 1191 115 117 LEU HD1 H 1.57273 0.005 1 1192 115 117 LEU HD2 H 1.57273 0.005 1 1193 116 118 GLU N N 116.553 0.05 1 1194 116 118 GLU H H 8.59873 0.005 1 1195 116 118 GLU CA C 60.157 0.07 1 1196 116 118 GLU HA H 3.85273 0.005 1 1197 116 118 GLU C C 179.697 0.07 1 1198 116 118 GLU CB C 29.247 0.07 1 1199 116 118 GLU HB2 H 2.12073 0.005 1 1200 116 118 GLU HB3 H 2.05373 0.005 1 1201 116 118 GLU CG C 37.433 0.07 1 1202 116 118 GLU HG2 H 2.66873 0.005 1 1203 116 118 GLU HG3 H 2.19973 0.005 1 1204 117 119 LYS N N 119.363 0.05 1 1205 117 119 LYS H H 7.56773 0.005 1 1206 117 119 LYS CA C 59.467 0.07 1 1207 117 119 LYS HA H 4.15973 0.005 1 1208 117 119 LYS C C 179.407 0.07 1 1209 117 119 LYS CB C 32.477 0.07 1 1210 117 119 LYS HB2 H 2.05173 0.005 1 1211 117 119 LYS CG C 25.411 0.07 1 1212 117 119 LYS HG2 H 1.62873 0.005 1 1213 117 119 LYS HG3 H 1.53473 0.005 1 1214 117 119 LYS CD C 29.29 0.07 1 1215 117 119 LYS HD2 H 1.74973 0.005 1 1216 117 119 LYS HD3 H 1.74973 0.005 1 1217 117 119 LYS CE C 42.275 0.07 1 1218 117 119 LYS HE2 H 3.02373 0.005 1 1219 117 119 LYS HE3 H 3.02373 0.005 1 1220 118 120 VAL N N 120.103 0.05 1 1221 118 120 VAL H H 8.39973 0.005 1 1222 118 120 VAL CA C 66.107 0.07 1 1223 118 120 VAL HA H 3.82773 0.005 1 1224 118 120 VAL C C 179.247 0.07 1 1225 118 120 VAL CB C 31.977 0.07 1 1226 118 120 VAL HB H 2.42073 0.005 1 1227 118 120 VAL CG1 C 22.806 0.07 1 1228 118 120 VAL HG1 H 1.16073 0.005 1 1229 118 120 VAL CG2 C 22.284 0.07 1 1230 118 120 VAL HG2 H 1.06973 0.005 1 1231 119 121 ILE N N 118.223 0.05 1 1232 119 121 ILE H H 8.26173 0.005 1 1233 119 121 ILE CA C 64.737 0.07 1 1234 119 121 ILE HA H 3.64073 0.005 1 1235 119 121 ILE C C 178.077 0.07 1 1236 119 121 ILE CB C 37.887 0.07 1 1237 119 121 ILE HB H 1.87473 0.005 1 1238 119 121 ILE CG1 C 28.792 0.07 1 1239 119 121 ILE HG12 H 1.14373 0.005 1 1240 119 121 ILE HG13 H 1.14373 0.005 1 1241 119 121 ILE CG2 C 17.258 0.07 1 1242 119 121 ILE HG2 H 0.88673 0.005 1 1243 119 121 ILE CD1 C 13.829 0.07 1 1244 119 121 ILE HD1 H 0.77073 0.005 1 1245 120 122 ALA N N 120.973 0.05 1 1246 120 122 ALA H H 7.69673 0.005 1 1247 120 122 ALA CA C 54.417 0.07 1 1248 120 122 ALA HA H 4.16073 0.005 1 1249 120 122 ALA C C 179.157 0.07 1 1250 120 122 ALA CB C 18.447 0.07 1 1251 120 122 ALA HB H 1.51473 0.005 1 1252 121 123 SER N N 111.433 0.05 1 1253 121 123 SER H H 7.66773 0.005 1 1254 121 123 SER CA C 59.287 0.07 1 1255 121 123 SER HA H 4.39873 0.005 1 1256 121 123 SER C C 173.877 0.07 1 1257 121 123 SER CB C 63.927 0.07 1 1258 121 123 SER HB2 H 3.99073 0.005 1 1259 121 123 SER HB3 H 3.99073 0.005 1 1260 122 124 ALA N N 124.653 0.05 1 1261 122 124 ALA H H 7.25173 0.005 1 1262 122 124 ALA CA C 52.597 0.07 1 1263 122 124 ALA HA H 4.01473 0.005 1 1264 122 124 ALA C C 176.377 0.07 1 1265 122 124 ALA CB C 18.577 0.07 1 1266 122 124 ALA HB H 0.89373 0.005 1 1267 123 125 LYS N N 124.603 0.05 1 1268 123 125 LYS H H 7.36473 0.005 1 1269 123 125 LYS CA C 57.727 0.07 1 1270 123 125 LYS HA H 4.11373 0.005 1 1271 123 125 LYS C C 181.197 0.07 1 1272 123 125 LYS CB C 33.867 0.07 1 1273 123 125 LYS HB2 H 1.82773 0.005 1 1274 123 125 LYS HB3 H 1.71773 0.005 1 1275 123 125 LYS CG C 24.703 0.07 1 1276 123 125 LYS HG2 H 1.41773 0.005 1 1277 123 125 LYS HG3 H 1.41773 0.005 1 stop_ save_