data_6231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments and secondary structure of human pancreatitis-associated protein (hPAP) ; _BMRB_accession_number 6231 _BMRB_flat_file_name bmr6231.str _Entry_type original _Submission_date 2004-06-11 _Accession_date 2004-06-11 _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 Ho Meng-Ru . . 2 Lou Yuan-Chao . . 3 Lin Wen-chang . . 4 Lyu Ping-Ching . . 5 Chen Chinpan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 742 "13C chemical shifts" 552 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-12-16 original BMRB . stop_ _Original_release_date 2004-06-11 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 assignments and secondary structure of human pancreatitis-associated protein (hPAP) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ho Meng-Ru . . 2 Lou Yuan-Chao . . 3 Lin Wen-chang . . 4 Lyu Ping-Ching . . 5 Chen Chinpan . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 381 _Page_last 382 _Year 2004 _Details . loop_ _Keyword NMR fibril 'gastric cancer' lectin 'three-dimentional structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_HIP-PAP _Saveframe_category molecular_system _Mol_system_name hPAP _Abbreviation_common HIP/PAP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hPAP, monomer' $hPAP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function lectin stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hPAP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human pancreatitis-associated protein' _Abbreviation_common hPAP _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; RCPKGSKAYGSHCYALFLSP KSWTDADLACQKRPSGNLVS VLSGAEGSFVSSLVKSIGNS YSYVWIGLHDPTQGTEPNGE GWEWSSSDVMNYFAWERNPS TISSPGHCASLSRSTAFLRW KDYNCNVRLPYVCKFTD ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 CYS 3 PRO 4 LYS 5 GLY 6 SER 7 LYS 8 ALA 9 TYR 10 GLY 11 SER 12 HIS 13 CYS 14 TYR 15 ALA 16 LEU 17 PHE 18 LEU 19 SER 20 PRO 21 LYS 22 SER 23 TRP 24 THR 25 ASP 26 ALA 27 ASP 28 LEU 29 ALA 30 CYS 31 GLN 32 LYS 33 ARG 34 PRO 35 SER 36 GLY 37 ASN 38 LEU 39 VAL 40 SER 41 VAL 42 LEU 43 SER 44 GLY 45 ALA 46 GLU 47 GLY 48 SER 49 PHE 50 VAL 51 SER 52 SER 53 LEU 54 VAL 55 LYS 56 SER 57 ILE 58 GLY 59 ASN 60 SER 61 TYR 62 SER 63 TYR 64 VAL 65 TRP 66 ILE 67 GLY 68 LEU 69 HIS 70 ASP 71 PRO 72 THR 73 GLN 74 GLY 75 THR 76 GLU 77 PRO 78 ASN 79 GLY 80 GLU 81 GLY 82 TRP 83 GLU 84 TRP 85 SER 86 SER 87 SER 88 ASP 89 VAL 90 MET 91 ASN 92 TYR 93 PHE 94 ALA 95 TRP 96 GLU 97 ARG 98 ASN 99 PRO 100 SER 101 THR 102 ILE 103 SER 104 SER 105 PRO 106 GLY 107 HIS 108 CYS 109 ALA 110 SER 111 LEU 112 SER 113 ARG 114 SER 115 THR 116 ALA 117 PHE 118 LEU 119 ARG 120 TRP 121 LYS 122 ASP 123 TYR 124 ASN 125 CYS 126 ASN 127 VAL 128 ARG 129 LEU 130 PRO 131 TYR 132 VAL 133 CYS 134 LYS 135 PHE 136 THR 137 ASP 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 PDB 1UV0 'Pancreatitis-Associated Protein 1 From Human' 100.00 149 100.00 100.00 2.36e-75 PDB 2GO0 'Nmr Solution Structure Of Human Pancreatitis-Associated Protein' 100.00 137 100.00 100.00 3.32e-75 DBJ BAA02728 'PAP homologous protein [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 DBJ BAF84662 'unnamed protein product [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 EMBL CAA48605 'HIP [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 GenBank AAA36415 'pancreatitis associated protein' 98.54 174 99.26 99.26 9.82e-74 GenBank AAA60020 'pancreatitis-associated protein' 100.00 175 100.00 100.00 9.73e-76 GenBank AAB24642 'PAP-H [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 GenBank AAH36776 'Regenerating islet-derived 3 alpha [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 GenBank AAT11159 'proliferation-inducing protein 34 [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 PRF 1908220A 'pancreatitis-associated protein' 100.00 175 100.00 100.00 9.73e-76 REF NP_002571 'pancreatitis-associated protein precursor [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 REF NP_620354 'pancreatitis-associated protein precursor [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 REF NP_620355 'pancreatitis-associated protein precursor [Homo sapiens]' 100.00 175 100.00 100.00 9.73e-76 REF XP_001164292 'PREDICTED: pancreatitis-associated protein isoform 3 [Pan troglodytes]' 100.00 175 98.54 100.00 4.79e-75 REF XP_001164331 'PREDICTED: pancreatitis-associated protein isoform 4 [Pan troglodytes]' 100.00 175 98.54 100.00 4.79e-75 SWISS-PROT Q06141 'Regenerating islet-derived protein 3 alpha precursor (Reg III-alpha) (Pancreatitis-associated protein 1)' 100.00 175 100.00 100.00 9.73e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hPAP Human 9606 Eukaryota Metazoa Hominidae Homo 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 $hPAP 'recombinant technology' 'E. coli' Escherichia . . . 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 $hPAP 1.0 mM 1.0 2.0 '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hPAP 1.0 mM 1.0 2.0 '[U-95% 13C; U-90% 15N; U-65% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hPAP 1.0 mM 1.0 2.0 '[U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label . save_ save_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HBHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA _Sample_label . save_ save_13C_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HCCH-TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.2 n/a temperature 298 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 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C HSQC' CBCA(CO)NH HNCACB HNCO HN(CA)CO C(CO)NH H(CCO)NH '15N NOESY' HBHA(CO)NH HBHA '13C HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hPAP, monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ARG H H 8.52 0.02 1 2 . 1 ARG HA H 4.34 0.02 1 3 . 1 ARG HB2 H 1.63 0.02 2 4 . 1 ARG HB3 H 1.74 0.02 2 5 . 1 ARG HG2 H 1.88 0.02 2 6 . 1 ARG HG3 H 1.50 0.02 2 7 . 1 ARG HD2 H 3.08 0.02 1 8 . 1 ARG HD3 H 3.08 0.02 1 9 . 1 ARG C C 175.85 0.1 1 10 . 1 ARG CA C 54.55 0.1 1 11 . 1 ARG CB C 29.63 0.1 1 12 . 1 ARG CG C 25.61 0.1 1 13 . 1 ARG CD C 42.14 0.1 1 14 . 1 ARG N N 124.56 0.2 1 15 . 2 CYS H H 8.54 0.02 1 16 . 2 CYS HA H 4.86 0.02 1 17 . 2 CYS HB2 H 3.56 0.02 2 18 . 2 CYS HB3 H 2.32 0.02 2 19 . 2 CYS C C 173.04 0.1 1 20 . 2 CYS CA C 52.51 0.1 1 21 . 2 CYS CB C 37.29 0.1 1 22 . 2 CYS N N 121.08 0.2 1 23 . 3 PRO HA H 4.50 0.02 1 24 . 3 PRO HB2 H 1.98 0.02 2 25 . 3 PRO HB3 H 2.33 0.02 2 26 . 3 PRO HG2 H 2.19 0.02 2 27 . 3 PRO HG3 H 2.02 0.02 2 28 . 3 PRO HD2 H 3.86 0.02 1 29 . 3 PRO HD3 H 3.86 0.02 1 30 . 3 PRO C C 176.62 0.1 1 31 . 3 PRO CA C 61.13 0.1 1 32 . 3 PRO CB C 31.27 0.1 1 33 . 3 PRO CG C 25.67 0.1 1 34 . 3 PRO CD C 49.41 0.1 1 35 . 4 LYS H H 8.66 0.02 1 36 . 4 LYS HA H 4.08 0.02 1 37 . 4 LYS HB2 H 1.66 0.02 2 38 . 4 LYS HB3 H 1.78 0.02 2 39 . 4 LYS HG2 H 1.45 0.02 1 40 . 4 LYS HG3 H 1.45 0.02 1 41 . 4 LYS HD2 H 1.72 0.02 1 42 . 4 LYS HD3 H 1.72 0.02 1 43 . 4 LYS HE2 H 2.95 0.02 1 44 . 4 LYS HE3 H 2.95 0.02 1 45 . 4 LYS C C 177.48 0.1 1 46 . 4 LYS CA C 57.16 0.1 1 47 . 4 LYS CB C 30.60 0.1 1 48 . 4 LYS CG C 23.18 0.1 1 49 . 4 LYS CD C 27.79 0.1 1 50 . 4 LYS CE C 40.85 0.1 1 51 . 4 LYS N N 121.92 0.2 1 52 . 5 GLY H H 9.05 0.02 1 53 . 5 GLY HA2 H 4.28 0.02 2 54 . 5 GLY HA3 H 3.65 0.02 2 55 . 5 GLY C C 174.01 0.1 1 56 . 5 GLY CA C 43.88 0.1 1 57 . 5 GLY N N 113.88 0.2 1 58 . 6 SER H H 8.36 0.02 1 59 . 6 SER HA H 5.23 0.02 1 60 . 6 SER HB2 H 3.73 0.02 2 61 . 6 SER HB3 H 3.83 0.02 2 62 . 6 SER C C 172.72 0.1 1 63 . 6 SER CA C 56.01 0.1 1 64 . 6 SER CB C 66.82 0.1 1 65 . 6 SER N N 116.38 0.2 1 66 . 7 LYS H H 9.31 0.02 1 67 . 7 LYS HA H 4.86 0.02 1 68 . 7 LYS HB2 H 1.69 0.02 2 69 . 7 LYS HB3 H 1.98 0.02 2 70 . 7 LYS HG2 H 1.48 0.02 1 71 . 7 LYS HG3 H 1.48 0.02 1 72 . 7 LYS HD2 H 1.65 0.02 1 73 . 7 LYS HD3 H 1.65 0.02 1 74 . 7 LYS HE2 H 2.94 0.02 1 75 . 7 LYS HE3 H 2.94 0.02 1 76 . 7 LYS C C 175.22 0.1 1 77 . 7 LYS CA C 53.48 0.1 1 78 . 7 LYS CB C 35.83 0.1 1 79 . 7 LYS CG C 23.68 0.1 1 80 . 7 LYS CD C 27.50 0.1 1 81 . 7 LYS CE C 41.07 0.1 1 82 . 7 LYS N N 119.72 0.2 1 83 . 8 ALA H H 8.58 0.02 1 84 . 8 ALA HA H 5.10 0.02 1 85 . 8 ALA HB H 1.26 0.02 1 86 . 8 ALA C C 177.52 0.1 1 87 . 8 ALA CA C 50.96 0.1 1 88 . 8 ALA CB C 20.61 0.1 1 89 . 8 ALA N N 125.48 0.2 1 90 . 9 TYR H H 8.15 0.02 1 91 . 9 TYR HA H 3.87 0.02 1 92 . 9 TYR HB2 H 0.91 0.02 2 93 . 9 TYR HB3 H 1.82 0.02 2 94 . 9 TYR HD1 H 7.22 0.02 1 95 . 9 TYR HD2 H 7.22 0.02 1 96 . 9 TYR HE1 H 6.91 0.02 1 97 . 9 TYR HE2 H 6.91 0.02 1 98 . 9 TYR C C 175.92 0.1 1 99 . 9 TYR CA C 58.33 0.1 1 100 . 9 TYR CB C 37.58 0.1 1 101 . 9 TYR CD1 C 132.92 0.1 1 102 . 9 TYR CD2 C 132.92 0.1 1 103 . 9 TYR CE1 C 117.92 0.1 1 104 . 9 TYR CE2 C 117.92 0.1 1 105 . 9 TYR N N 120.02 0.2 1 106 . 10 GLY H H 8.31 0.02 1 107 . 10 GLY HA2 H 3.27 0.02 1 108 . 10 GLY HA3 H 3.48 0.02 1 109 . 10 GLY C C 174.99 0.1 1 110 . 10 GLY CA C 45.72 0.1 1 111 . 10 GLY N N 118.29 0.2 1 112 . 11 SER H H 8.61 0.02 1 113 . 11 SER HA H 4.38 0.02 1 114 . 11 SER HB2 H 3.56 0.02 2 115 . 11 SER HB3 H 3.77 0.02 2 116 . 11 SER C C 173.43 0.1 1 117 . 11 SER CA C 56.19 0.1 1 118 . 11 SER CB C 61.82 0.1 1 119 . 11 SER N N 120.56 0.2 1 120 . 12 HIS H H 8.06 0.02 1 121 . 12 HIS HA H 4.85 0.02 1 122 . 12 HIS HB2 H 2.82 0.02 1 123 . 12 HIS HB3 H 2.82 0.02 1 124 . 12 HIS HD2 H 7.09 0.02 1 125 . 12 HIS HE1 H 8.61 0.02 1 126 . 12 HIS C C 171.79 0.1 1 127 . 12 HIS CA C 54.74 0.1 1 128 . 12 HIS CB C 31.66 0.1 1 129 . 12 HIS CD2 C 119.80 0.1 1 130 . 12 HIS CE1 C 133.55 0.1 1 131 . 12 HIS N N 115.65 0.2 1 132 . 13 CYS H H 8.65 0.02 1 133 . 13 CYS HA H 5.15 0.02 1 134 . 13 CYS HB2 H 2.22 0.02 2 135 . 13 CYS HB3 H 2.91 0.02 2 136 . 13 CYS C C 171.91 0.1 1 137 . 13 CYS CA C 52.03 0.1 1 138 . 13 CYS CB C 41.17 0.1 1 139 . 13 CYS N N 118.02 0.2 1 140 . 14 TYR H H 9.07 0.02 1 141 . 14 TYR HA H 5.53 0.02 1 142 . 14 TYR HB2 H 2.50 0.02 2 143 . 14 TYR HB3 H 3.05 0.02 2 144 . 14 TYR HD1 H 6.59 0.02 1 145 . 14 TYR HD2 H 6.59 0.02 1 146 . 14 TYR HE1 H 7.09 0.02 1 147 . 14 TYR HE2 H 7.09 0.02 1 148 . 14 TYR C C 173.96 0.1 1 149 . 14 TYR CA C 55.13 0.1 1 150 . 14 TYR CB C 41.46 0.1 1 151 . 14 TYR CD1 C 131.05 0.1 1 152 . 14 TYR CD2 C 131.05 0.1 1 153 . 14 TYR CE1 C 117.92 0.1 1 154 . 14 TYR CE2 C 117.92 0.1 1 155 . 14 TYR N N 118.73 0.2 1 156 . 15 ALA H H 8.73 0.02 1 157 . 15 ALA HA H 4.84 0.02 1 158 . 15 ALA HB H 1.11 0.02 1 159 . 15 ALA C C 173.68 0.1 1 160 . 15 ALA CA C 49.70 0.1 1 161 . 15 ALA CB C 22.65 0.1 1 162 . 15 ALA N N 121.57 0.2 1 163 . 16 LEU H H 8.61 0.02 1 164 . 16 LEU HA H 4.52 0.02 1 165 . 16 LEU HB2 H 0.79 0.02 2 166 . 16 LEU HB3 H 1.49 0.02 2 167 . 16 LEU HG H 1.00 0.02 1 168 . 16 LEU HD1 H 0.47 0.02 2 169 . 16 LEU HD2 H 0.62 0.02 2 170 . 16 LEU C C 176.2 0.1 1 171 . 16 LEU CA C 52.41 0.1 1 172 . 16 LEU CB C 42.14 0.1 1 173 . 16 LEU CG C 28.19 0.1 1 174 . 16 LEU CD1 C 21.73 0.1 2 175 . 16 LEU CD2 C 25.13 0.1 2 176 . 16 LEU N N 124.44 0.2 1 177 . 17 PHE H H 8.85 0.02 1 178 . 17 PHE HA H 4.26 0.02 1 179 . 17 PHE HB2 H 1.05 0.02 1 180 . 17 PHE HB3 H 2.48 0.02 1 181 . 17 PHE HD1 H 6.19 0.02 1 182 . 17 PHE HD2 H 6.19 0.02 1 183 . 17 PHE HE1 H 6.93 0.02 1 184 . 17 PHE HE2 H 6.93 0.02 1 185 . 17 PHE C C 174.34 0.1 1 186 . 17 PHE CA C 56.49 0.1 1 187 . 17 PHE CB C 38.45 0.1 1 188 . 17 PHE CD1 C 131.05 0.1 1 189 . 17 PHE CD2 C 131.05 0.1 1 190 . 17 PHE CE1 C 132.18 0.1 1 191 . 17 PHE CE2 C 132.18 0.1 1 192 . 17 PHE N N 126.50 0.2 1 193 . 18 LEU H H 8.24 0.02 1 194 . 18 LEU HA H 3.96 0.02 1 195 . 18 LEU HB2 H 1.54 0.02 1 196 . 18 LEU HB3 H 1.54 0.02 1 197 . 18 LEU HG H 1.43 0.02 1 198 . 18 LEU HD1 H 0.81 0.02 2 199 . 18 LEU HD2 H 0.62 0.02 2 200 . 18 LEU C C 176.99 0.1 1 201 . 18 LEU CA C 53.67 0.1 1 202 . 18 LEU CB C 40.68 0.1 1 203 . 18 LEU CG C 25.49 0.1 1 204 . 18 LEU CD1 C 23.46 0.1 2 205 . 18 LEU CD2 C 21.53 0.1 2 206 . 18 LEU N N 120.69 0.2 1 207 . 19 SER H H 7.50 0.02 1 208 . 19 SER HA H 4.77 0.02 1 209 . 19 SER HB2 H 3.94 0.02 2 210 . 19 SER HB3 H 3.88 0.02 2 211 . 19 SER C C 173.42 0.1 1 212 . 19 SER CA C 53.68 0.1 1 213 . 19 SER CB C 61.62 0.1 1 214 . 19 SER N N 115.36 0.2 1 215 . 20 PRO HA H 4.03 0.02 1 216 . 20 PRO HB2 H 1.58 0.02 2 217 . 20 PRO HB3 H 1.51 0.02 2 218 . 20 PRO HG2 H 2.41 0.02 1 219 . 20 PRO HG3 H 2.41 0.02 1 220 . 20 PRO HD2 H 3.61 0.02 1 221 . 20 PRO HD3 H 3.61 0.02 1 222 . 20 PRO C C 177.14 0.1 1 223 . 20 PRO CA C 62.40 0.1 1 224 . 20 PRO CB C 31.32 0.1 1 225 . 20 PRO CG C 26.13 0.1 1 226 . 20 PRO CD C 50.15 0.1 1 227 . 21 LYS H H 8.91 0.02 1 228 . 21 LYS HA H 4.77 0.02 1 229 . 21 LYS HB2 H 1.72 0.02 2 230 . 21 LYS HB3 H 1.26 0.02 2 231 . 21 LYS HG2 H 1.48 0.02 1 232 . 21 LYS HG3 H 1.48 0.02 1 233 . 21 LYS HD2 H 1.66 0.02 1 234 . 21 LYS HD3 H 1.66 0.02 1 235 . 21 LYS HE2 H 3.09 0.02 1 236 . 21 LYS HE3 H 3.09 0.02 1 237 . 21 LYS C C 176.45 0.1 1 238 . 21 LYS CA C 54.35 0.1 1 239 . 21 LYS CB C 38.74 0.1 1 240 . 21 LYS CG C 24.93 0.1 1 241 . 21 LYS CD C 27.33 0.1 1 242 . 21 LYS CE C 41.68 0.1 1 243 . 21 LYS N N 122.03 0.2 1 244 . 22 SER H H 9.38 0.02 1 245 . 22 SER HA H 4.94 0.02 1 246 . 22 SER HB2 H 4.44 0.02 2 247 . 22 SER HB3 H 3.96 0.02 2 248 . 22 SER C C 172.72 0.1 1 249 . 22 SER CA C 56.78 0.1 1 250 . 22 SER CB C 62.69 0.1 1 251 . 22 SER N N 119.66 0.2 1 252 . 23 TRP H H 8.17 0.02 1 253 . 23 TRP HA H 4.15 0.02 1 254 . 23 TRP HB2 H 2.82 0.02 2 255 . 23 TRP HB3 H 1.47 0.02 2 256 . 23 TRP HD1 H 6.78 0.02 1 257 . 23 TRP HE1 H 10.23 0.02 1 258 . 23 TRP HE3 H 8.57 0.02 1 259 . 23 TRP HZ2 H 6.57 0.02 1 260 . 23 TRP C C 177.49 0.1 1 261 . 23 TRP CA C 62.64 0.1 1 262 . 23 TRP CB C 30.01 0.1 1 263 . 23 TRP CD1 C 127.30 0.1 1 264 . 23 TRP CE3 C 125.42 0.1 1 265 . 23 TRP N N 121.23 0.2 1 266 . 23 TRP NE1 N 128.77 0.2 1 267 . 24 THR H H 8.52 0.02 1 268 . 24 THR HA H 3.63 0.02 1 269 . 24 THR HB H 3.95 0.02 1 270 . 24 THR HG2 H 0.99 0.02 1 271 . 24 THR C C 176.22 0.1 1 272 . 24 THR CA C 64.92 0.1 1 273 . 24 THR CB C 67.64 0.1 1 274 . 24 THR CG2 C 20.42 0.1 1 275 . 24 THR N N 110.43 0.2 1 276 . 25 ASP H H 7.15 0.02 1 277 . 25 ASP HA H 4.23 0.02 1 278 . 25 ASP HB2 H 2.59 0.02 2 279 . 25 ASP HB3 H 2.33 0.02 2 280 . 25 ASP C C 178.30 0.1 1 281 . 25 ASP CA C 55.52 0.1 1 282 . 25 ASP CB C 38.35 0.1 1 283 . 25 ASP N N 120.74 0.2 1 284 . 26 ALA H H 8.73 0.02 1 285 . 26 ALA HA H 2.84 0.02 1 286 . 26 ALA HB H 0.53 0.02 1 287 . 26 ALA C C 177.06 0.1 1 288 . 26 ALA CA C 53.38 0.1 1 289 . 26 ALA CB C 16.64 0.1 1 290 . 26 ALA N N 126.10 0.2 1 291 . 27 ASP H H 7.81 0.02 1 292 . 27 ASP HA H 3.63 0.02 1 293 . 27 ASP HB2 H 2.01 0.02 2 294 . 27 ASP HB3 H 1.22 0.02 2 295 . 27 ASP C C 178.34 0.1 1 296 . 27 ASP CA C 57.26 0.1 1 297 . 27 ASP CB C 39.42 0.1 1 298 . 27 ASP N N 116.95 0.2 1 299 . 28 LEU H H 7.63 0.02 1 300 . 28 LEU HA H 3.64 0.02 1 301 . 28 LEU HB2 H 1.62 0.02 2 302 . 28 LEU HB3 H 1.24 0.02 2 303 . 28 LEU HG H 1.63 0.02 1 304 . 28 LEU HD1 H 0.74 0.02 2 305 . 28 LEU HD2 H 0.71 0.02 2 306 . 28 LEU C C 179.76 0.1 1 307 . 28 LEU CA C 56.49 0.1 1 308 . 28 LEU CB C 40.10 0.1 1 309 . 28 LEU CG C 25.30 0.1 1 310 . 28 LEU CD1 C 23.55 0.1 2 311 . 28 LEU N N 116.15 0.2 1 312 . 29 ALA H H 7.75 0.02 1 313 . 29 ALA HA H 3.82 0.02 1 314 . 29 ALA HB H 1.14 0.02 1 315 . 29 ALA C C 182.41 0.1 1 316 . 29 ALA CA C 53.67 0.1 1 317 . 29 ALA CB C 16.06 0.1 1 318 . 29 ALA N N 122.52 0.2 1 319 . 30 CYS H H 8.47 0.02 1 320 . 30 CYS HA H 4.24 0.02 1 321 . 30 CYS HB2 H 2.62 0.02 2 322 . 30 CYS HB3 H 2.49 0.02 2 323 . 30 CYS C C 176.69 0.1 1 324 . 30 CYS CA C 53.77 0.1 1 325 . 30 CYS CB C 33.22 0.1 1 326 . 30 CYS N N 117.41 0.2 1 327 . 31 GLN H H 7.65 0.02 1 328 . 31 GLN HA H 4.11 0.02 1 329 . 31 GLN HB2 H 2.16 0.02 2 330 . 31 GLN HB3 H 1.87 0.02 2 331 . 31 GLN HG2 H 2.11 0.02 1 332 . 31 GLN HG3 H 2.11 0.02 1 333 . 31 GLN HE21 H 6.74 0.02 1 334 . 31 GLN HE22 H 7.39 0.02 1 335 . 31 GLN C C 176.32 0.1 1 336 . 31 GLN CA C 56.10 0.1 1 337 . 31 GLN CB C 27.69 0.1 1 338 . 31 GLN CG C 32.85 0.1 1 339 . 31 GLN N N 117.07 0.2 1 340 . 31 GLN NE2 N 112.23 0.2 1 341 . 32 LYS H H 7.17 0.02 1 342 . 32 LYS HA H 4.04 0.02 1 343 . 32 LYS HB2 H 1.81 0.02 2 344 . 32 LYS HB3 H 1.71 0.02 2 345 . 32 LYS HG2 H 1.40 0.02 1 346 . 32 LYS HG3 H 1.40 0.02 1 347 . 32 LYS HD2 H 1.54 0.02 1 348 . 32 LYS HD3 H 1.54 0.02 1 349 . 32 LYS HE2 H 2.89 0.02 1 350 . 32 LYS HE3 H 2.89 0.02 1 351 . 32 LYS C C 177.73 0.1 1 352 . 32 LYS CA C 56.19 0.1 1 353 . 32 LYS CB C 30.60 0.1 1 354 . 32 LYS CG C 23.37 0.1 1 355 . 32 LYS CD C 26.96 0.1 1 356 . 32 LYS CE C 40.85 0.1 1 357 . 32 LYS N N 116.59 0.2 1 358 . 33 ARG H H 7.36 0.02 1 359 . 33 ARG HA H 4.44 0.02 1 360 . 33 ARG HB2 H 1.92 0.02 1 361 . 33 ARG HB3 H 1.92 0.02 1 362 . 33 ARG C C 173.71 0.1 1 363 . 33 ARG CA C 51.93 0.1 1 364 . 33 ARG CB C 28.27 0.1 1 365 . 33 ARG N N 118.64 0.2 1 366 . 34 PRO HA H 4.18 0.02 1 367 . 34 PRO HB2 H 2.14 0.02 2 368 . 34 PRO HB3 H 2.07 0.02 2 369 . 34 PRO HG2 H 1.88 0.02 1 370 . 34 PRO HG3 H 1.88 0.02 1 371 . 34 PRO HD2 H 3.69 0.02 2 372 . 34 PRO HD3 H 3.49 0.02 2 373 . 34 PRO C C 177.32 0.1 1 374 . 34 PRO CA C 63.07 0.1 1 375 . 34 PRO CB C 29.81 0.1 1 376 . 34 PRO CG C 26.50 0.1 1 377 . 34 PRO CD C 49.50 0.1 1 378 . 35 SER H H 8.98 0.02 1 379 . 35 SER HA H 4.08 0.02 1 380 . 35 SER HB2 H 3.82 0.02 1 381 . 35 SER HB3 H 3.82 0.02 1 382 . 35 SER C C 175.74 0.1 1 383 . 35 SER CA C 57.94 0.1 1 384 . 35 SER CB C 61.43 0.1 1 385 . 35 SER N N 117.51 0.2 1 386 . 36 GLY H H 8.36 0.02 1 387 . 36 GLY HA2 H 3.68 0.02 1 388 . 36 GLY HA3 H 4.68 0.02 1 389 . 36 GLY C C 173.85 0.1 1 390 . 36 GLY CA C 44.08 0.1 1 391 . 36 GLY N N 108.12 0.2 1 392 . 37 ASN H H 8.31 0.02 1 393 . 37 ASN HA H 4.49 0.02 1 394 . 37 ASN HB2 H 2.89 0.02 2 395 . 37 ASN HB3 H 2.28 0.02 2 396 . 37 ASN C C 175.40 0.1 1 397 . 37 ASN CA C 52.80 0.1 1 398 . 37 ASN CB C 44.85 0.1 1 399 . 37 ASN N N 115.82 0.2 1 400 . 38 LEU H H 9.05 0.02 1 401 . 38 LEU HA H 4.90 0.02 1 402 . 38 LEU HB2 H 1.59 0.02 2 403 . 38 LEU HB3 H 1.06 0.02 2 404 . 38 LEU HG H 0.99 0.02 1 405 . 38 LEU HD1 H 0.80 0.02 2 406 . 38 LEU HD2 H -0.18 0.02 2 407 . 38 LEU C C 175.54 0.1 1 408 . 38 LEU CA C 55.71 0.1 1 409 . 38 LEU CB C 42.52 0.1 1 410 . 38 LEU CG C 26.91 0.1 1 411 . 38 LEU CD1 C 24.81 0.1 1 412 . 38 LEU CD2 C 23.71 0.1 1 413 . 38 LEU N N 122.11 0.2 1 414 . 39 VAL H H 8.58 0.02 1 415 . 39 VAL HA H 3.71 0.02 1 416 . 39 VAL HB H 1.87 0.02 1 417 . 39 VAL HG1 H 1.19 0.02 2 418 . 39 VAL HG2 H 0.82 0.02 2 419 . 39 VAL C C 172.73 0.1 1 420 . 39 VAL CA C 61.33 0.1 1 421 . 39 VAL CB C 32.05 0.1 1 422 . 39 VAL CG1 C 20.01 0.1 2 423 . 39 VAL CG2 C 21.75 0.1 2 424 . 39 VAL N N 119.91 0.2 1 425 . 40 SER H H 6.58 0.02 1 426 . 40 SER HA H 3.52 0.02 1 427 . 40 SER HB2 H 3.39 0.02 2 428 . 40 SER HB3 H 3.82 0.02 2 429 . 40 SER C C 171.89 0.1 1 430 . 40 SER CA C 53.71 0.1 1 431 . 40 SER CB C 63.56 0.1 1 432 . 40 SER N N 120.35 0.2 1 433 . 41 VAL H H 4.72 0.02 1 434 . 41 VAL HA H 4.13 0.02 1 435 . 41 VAL HB H 2.22 0.02 1 436 . 41 VAL HG1 H 0.88 0.02 1 437 . 41 VAL HG2 H 0.88 0.02 1 438 . 41 VAL C C 174.91 0.1 1 439 . 41 VAL CA C 61.65 0.1 1 440 . 41 VAL CB C 30.87 0.1 1 441 . 41 VAL CG1 C 19.91 0.1 2 442 . 41 VAL CG2 C 17.97 0.1 2 443 . 41 VAL N N 119.49 0.2 1 444 . 42 LEU H H 8.88 0.02 1 445 . 42 LEU HA H 4.57 0.02 1 446 . 42 LEU HB2 H 1.69 0.02 2 447 . 42 LEU HB3 H 1.55 0.02 2 448 . 42 LEU HG H 1.11 0.02 1 449 . 42 LEU HD1 H 0.64 0.02 2 450 . 42 LEU HD2 H 0.34 0.02 2 451 . 42 LEU C C 176.03 0.1 1 452 . 42 LEU CA C 53.09 0.1 1 453 . 42 LEU CB C 39.42 0.1 1 454 . 42 LEU CG C 26.01 0.1 1 455 . 42 LEU CD1 C 27.31 0.1 2 456 . 42 LEU CD2 C 20.52 0.1 2 457 . 42 LEU N N 124.03 0.2 1 458 . 43 SER H H 7.40 0.02 1 459 . 43 SER HA H 3.90 0.02 1 460 . 43 SER HB2 H 3.80 0.02 2 461 . 43 SER HB3 H 3.62 0.02 2 462 . 43 SER C C 173.2 0.1 1 463 . 43 SER CA C 55.32 0.1 1 464 . 43 SER CB C 64.82 0.1 1 465 . 43 SER N N 110.5 0.2 1 466 . 44 GLY H H 8.75 0.02 1 467 . 44 GLY HA2 H 3.60 0.02 2 468 . 44 GLY HA3 H 3.67 0.02 2 469 . 44 GLY C C 176.91 0.1 1 470 . 44 GLY CA C 45.63 0.1 1 471 . 44 GLY N N 110.37 0.2 1 472 . 45 ALA H H 8.34 0.02 1 473 . 45 ALA HA H 4.12 0.02 1 474 . 45 ALA HB H 1.38 0.02 1 475 . 45 ALA C C 180.45 0.1 1 476 . 45 ALA CA C 53.81 0.1 1 477 . 45 ALA CB C 16.93 0.1 1 478 . 45 ALA N N 125.52 0.2 1 479 . 46 GLU H H 7.89 0.02 1 480 . 46 GLU HA H 3.47 0.02 1 481 . 46 GLU HB2 H 2.06 0.02 2 482 . 46 GLU HB3 H 1.82 0.02 2 483 . 46 GLU HG2 H 2.09 0.02 1 484 . 46 GLU HG3 H 2.09 0.02 1 485 . 46 GLU C C 178.36 0.1 1 486 . 46 GLU CA C 57.75 0.1 1 487 . 46 GLU CB C 28.47 0.1 1 488 . 46 GLU CG C 34.78 0.1 1 489 . 46 GLU N N 122.22 0.2 1 490 . 47 GLY H H 8.50 0.02 1 491 . 47 GLY HA2 H 4.02 0.02 2 492 . 47 GLY HA3 H 3.69 0.02 2 493 . 47 GLY C C 178.99 0.1 1 494 . 47 GLY CA C 46.59 0.1 1 495 . 47 GLY N N 107.57 0.2 1 496 . 48 SER H H 8.58 0.02 1 497 . 48 SER HA H 4.12 0.02 1 498 . 48 SER HB2 H 3.88 0.02 2 499 . 48 SER HB3 H 3.81 0.02 2 500 . 48 SER C C 172.73 0.1 1 501 . 48 SER CA C 56.05 0.1 1 502 . 48 SER CB C 61.12 0.1 1 503 . 48 SER N N 119.91 0.2 1 504 . 49 PHE H H 7.69 0.02 1 505 . 49 PHE HA H 3.89 0.02 1 506 . 49 PHE HB2 H 2.39 0.02 2 507 . 49 PHE HB3 H 2.15 0.02 2 508 . 49 PHE C C 178.89 0.1 1 509 . 49 PHE CA C 60.27 0.1 1 510 . 49 PHE CB C 36.42 0.1 1 511 . 49 PHE N N 123.66 0.2 1 512 . 50 VAL H H 8.61 0.02 1 513 . 50 VAL HA H 3.81 0.02 1 514 . 50 VAL HB H 2.09 0.02 1 515 . 50 VAL HG1 H 1.10 0.02 1 516 . 50 VAL HG2 H 1.10 0.02 1 517 . 50 VAL C C 177.08 0.1 1 518 . 50 VAL CA C 65.61 0.1 1 519 . 50 VAL CB C 29.67 0.1 1 520 . 50 VAL CG1 C 23.09 0.1 2 521 . 50 VAL CG2 C 21.34 0.1 2 522 . 50 VAL N N 120.56 0.2 1 523 . 51 SER H H 7.89 0.02 1 524 . 51 SER HA H 3.93 0.02 1 525 . 51 SER HB2 H 3.98 0.02 2 526 . 51 SER HB3 H 3.87 0.02 2 527 . 51 SER C C 176.00 0.1 1 528 . 51 SER CA C 60.17 0.1 1 529 . 51 SER CB C 61.83 0.1 1 530 . 51 SER N N 113.2 0.2 1 531 . 52 SER H H 7.61 0.02 1 532 . 52 SER HA H 4.02 0.02 1 533 . 52 SER HB2 H 3.76 0.02 2 534 . 52 SER HB3 H 3.36 0.02 2 535 . 52 SER C C 175.69 0.1 1 536 . 52 SER CA C 60.18 0.1 1 537 . 52 SER CB C 61.62 0.1 1 538 . 52 SER N N 115.22 0.2 1 539 . 53 LEU H H 7.37 0.02 1 540 . 53 LEU HA H 3.79 0.02 1 541 . 53 LEU HB2 H 1.55 0.02 2 542 . 53 LEU HB3 H 0.88 0.02 2 543 . 53 LEU HG H 1.22 0.02 1 544 . 53 LEU HD1 H 0.64 0.02 2 545 . 53 LEU HD2 H 0.56 0.02 2 546 . 53 LEU C C 178.41 0.1 1 547 . 53 LEU CA C 55.68 0.1 1 548 . 53 LEU CB C 41.88 0.1 1 549 . 53 LEU CG C 24.66 0.1 1 550 . 53 LEU CD1 C 23.18 0.1 2 551 . 53 LEU CD2 C 24.32 0.1 2 552 . 53 LEU N N 122.92 0.2 1 553 . 54 VAL H H 7.51 0.02 1 554 . 54 VAL HA H 3.66 0.02 1 555 . 54 VAL HB H 1.51 0.02 1 556 . 54 VAL HG1 H 0.39 0.02 2 557 . 54 VAL HG2 H 0.12 0.02 2 558 . 54 VAL C C 176.27 0.1 1 559 . 54 VAL CA C 61.43 0.1 1 560 . 54 VAL CB C 30.41 0.1 1 561 . 54 VAL CG1 C 20.24 0.1 2 562 . 54 VAL CG2 C 21.10 0.1 2 563 . 54 VAL N N 112.1 0.2 1 564 . 55 LYS H H 7.69 0.02 1 565 . 55 LYS HA H 3.88 0.02 1 566 . 55 LYS HB2 H 1.80 0.02 2 567 . 55 LYS HB3 H 1.64 0.02 2 568 . 55 LYS HG2 H 1.51 0.02 1 569 . 55 LYS HG3 H 1.51 0.02 1 570 . 55 LYS HD2 H 1.61 0.02 1 571 . 55 LYS HD3 H 1.61 0.02 1 572 . 55 LYS HE2 H 2.91 0.02 1 573 . 55 LYS HE3 H 2.91 0.02 1 574 . 55 LYS C C 177.25 0.1 1 575 . 55 LYS CA C 57.57 0.1 1 576 . 55 LYS CB C 30.73 0.1 1 577 . 55 LYS CG C 23.37 0.1 1 578 . 55 LYS CD C 27.88 0.1 1 579 . 55 LYS CE C 40.58 0.1 1 580 . 55 LYS N N 117.98 0.2 1 581 . 56 SER H H 7.61 0.02 1 582 . 56 SER HA H 4.33 0.02 1 583 . 56 SER HB2 H 3.84 0.02 2 584 . 56 SER HB3 H 3.71 0.02 2 585 . 56 SER C C 174.82 0.1 1 586 . 56 SER CA C 57.94 0.1 1 587 . 56 SER CB C 62.21 0.1 1 588 . 56 SER N N 112.89 0.2 1 589 . 57 ILE H H 7.66 0.02 1 590 . 57 ILE HA H 4.04 0.02 1 591 . 57 ILE HB H 1.85 0.02 1 592 . 57 ILE HG12 H 1.28 0.02 2 593 . 57 ILE HG13 H 1.39 0.02 2 594 . 57 ILE HG2 H 0.79 0.02 1 595 . 57 ILE HD1 H 0.53 0.02 1 596 . 57 ILE C C 176.18 0.1 1 597 . 57 ILE CA C 61.04 0.1 1 598 . 57 ILE CB C 37.19 0.1 1 599 . 57 ILE CG1 C 25.30 0.1 2 600 . 57 ILE CG2 C 16.28 0.1 2 601 . 57 ILE CD1 C 12.60 0.1 1 602 . 57 ILE N N 120.56 0.2 1 603 . 58 GLY H H 8.28 0.02 1 604 . 58 GLY HA2 H 3.98 0.02 2 605 . 58 GLY HA3 H 3.78 0.02 2 606 . 58 GLY C C 174.02 0.1 1 607 . 58 GLY CA C 44.66 0.1 1 608 . 58 GLY N N 110.33 0.2 1 609 . 59 ASN H H 8.32 0.02 1 610 . 59 ASN HA H 4.51 0.02 1 611 . 59 ASN HB2 H 2.76 0.02 2 612 . 59 ASN HB3 H 2.63 0.02 2 613 . 59 ASN HD21 H 7.55 0.02 1 614 . 59 ASN HD22 H 6.69 0.02 1 615 . 59 ASN C C 175.93 0.1 1 616 . 59 ASN CA C 53.48 0.1 1 617 . 59 ASN CB C 37.58 0.1 1 618 . 59 ASN N N 117.22 0.2 1 619 . 59 ASN ND2 N 111.81 0.2 1 620 . 60 SER H H 8.22 0.02 1 621 . 60 SER HA H 4.19 0.02 1 622 . 60 SER HB2 H 3.59 0.02 2 623 . 60 SER HB3 H 3.44 0.02 2 624 . 60 SER C C 173.58 0.1 1 625 . 60 SER CA C 58.72 0.1 1 626 . 60 SER CB C 62.11 0.1 1 627 . 60 SER N N 114.28 0.2 1 628 . 61 TYR H H 7.84 0.02 1 629 . 61 TYR HA H 4.73 0.02 1 630 . 61 TYR HB2 H 3.01 0.02 2 631 . 61 TYR HB3 H 2.77 0.02 2 632 . 61 TYR HD1 H 6.89 0.02 1 633 . 61 TYR HD2 H 6.89 0.02 1 634 . 61 TYR HE1 H 6.78 0.02 1 635 . 61 TYR HE2 H 6.78 0.02 1 636 . 61 TYR C C 175.75 0.1 1 637 . 61 TYR CA C 56.49 0.1 1 638 . 61 TYR CB C 39.03 0.1 1 639 . 61 TYR CD1 C 133.55 0.1 1 640 . 61 TYR CD2 C 133.55 0.1 1 641 . 61 TYR CE1 C 117.30 0.1 1 642 . 61 TYR CE2 C 117.30 0.1 1 643 . 61 TYR N N 119.38 0.2 1 644 . 62 SER H H 9.03 0.02 1 645 . 62 SER HA H 4.34 0.02 1 646 . 62 SER HB2 H 3.56 0.02 2 647 . 62 SER HB3 H 3.42 0.02 2 648 . 62 SER C C 171.29 0.1 1 649 . 62 SER CA C 58.23 0.1 1 650 . 62 SER CB C 63.95 0.1 1 651 . 62 SER N N 116.41 0.2 1 652 . 63 TYR H H 7.69 0.02 1 653 . 63 TYR HA H 5.73 0.02 1 654 . 63 TYR HB2 H 2.36 0.02 2 655 . 63 TYR HB3 H 1.99 0.02 2 656 . 63 TYR HD1 H 6.77 0.02 1 657 . 63 TYR HD2 H 6.77 0.02 1 658 . 63 TYR HE1 H 6.53 0.02 1 659 . 63 TYR HE2 H 6.53 0.02 1 660 . 63 TYR C C 173.86 0.1 1 661 . 63 TYR CA C 55.61 0.1 1 662 . 63 TYR CB C 42.02 0.1 1 663 . 63 TYR CD1 C 132.92 0.1 1 664 . 63 TYR CD2 C 132.92 0.1 1 665 . 63 TYR CE1 C 116.67 0.1 1 666 . 63 TYR CE2 C 116.67 0.1 1 667 . 63 TYR N N 117.98 0.2 1 668 . 64 VAL H H 7.86 0.02 1 669 . 64 VAL HA H 4.32 0.02 1 670 . 64 VAL HB H 1.60 0.02 1 671 . 64 VAL HG1 H 0.66 0.02 2 672 . 64 VAL HG2 H 0.51 0.02 2 673 . 64 VAL C C 175.83 0.1 1 674 . 64 VAL CA C 58.52 0.1 1 675 . 64 VAL CB C 35.54 0.1 1 676 . 64 VAL CG1 C 19.77 0.1 2 677 . 64 VAL CG2 C 20.23 0.1 2 678 . 64 VAL N N 116.2 0.2 1 679 . 65 TRP H H 9.35 0.02 1 680 . 65 TRP HA H 5.44 0.02 1 681 . 65 TRP HB2 H 3.51 0.02 2 682 . 65 TRP HB3 H 3.25 0.02 2 683 . 65 TRP HD1 H 7.22 0.02 1 684 . 65 TRP HE1 H 10.23 0.02 1 685 . 65 TRP C C 176.23 0.1 1 686 . 65 TRP CA C 57.84 0.1 1 687 . 65 TRP CB C 31.66 0.1 1 688 . 65 TRP N N 125.58 0.2 1 689 . 65 TRP NE1 N 130.41 0.2 1 690 . 66 ILE H H 7.98 0.02 1 691 . 66 ILE HA H 4.96 0.02 1 692 . 66 ILE HB H 2.25 0.02 1 693 . 66 ILE HG12 H 1.26 0.02 2 694 . 66 ILE HG13 H 1.15 0.02 2 695 . 66 ILE HG2 H 0.96 0.02 1 696 . 66 ILE HD1 H 0.13 0.02 1 697 . 66 ILE C C 176.6 0.1 1 698 . 66 ILE CA C 58.52 0.1 1 699 . 66 ILE CB C 39.42 0.1 1 700 . 66 ILE CG1 C 24.47 0.1 2 701 . 66 ILE CG2 C 17.02 0.1 2 702 . 66 ILE CD1 C 11.40 0.1 1 703 . 66 ILE N N 108.16 0.2 1 704 . 67 GLY H H 9.47 0.02 1 705 . 67 GLY HA2 H 4.26 0.02 2 706 . 67 GLY HA3 H 4.19 0.02 2 707 . 67 GLY C C 172.38 0.1 1 708 . 67 GLY CA C 47.86 0.1 1 709 . 67 GLY N N 106.88 0.2 1 710 . 68 LEU H H 6.98 0.02 1 711 . 68 LEU HA H 4.66 0.02 1 712 . 68 LEU HB2 H 1.24 0.02 2 713 . 68 LEU HB3 H 0.36 0.02 2 714 . 68 LEU HG H 1.07 0.02 1 715 . 68 LEU HD1 H -0.54 0.02 2 716 . 68 LEU HD2 H -0.49 0.02 2 717 . 68 LEU C C 174.74 0.1 1 718 . 68 LEU CA C 52.51 0.1 1 719 . 68 LEU CB C 41.85 0.1 1 720 . 68 LEU CG C 24.74 0.1 1 721 . 68 LEU CD1 C 25.90 0.1 2 722 . 68 LEU CD2 C 21.67 0.1 2 723 . 68 LEU N N 126.35 0.2 1 724 . 69 HIS H H 9.21 0.02 1 725 . 69 HIS HA H 5.13 0.02 1 726 . 69 HIS HB2 H 2.47 0.02 2 727 . 69 HIS HB3 H 2.03 0.02 2 728 . 69 HIS HD2 H 7.54 0.02 1 729 . 69 HIS HE1 H 7.11 0.02 1 730 . 69 HIS C C 171.08 0.1 1 731 . 69 HIS CA C 52.61 0.1 1 732 . 69 HIS CB C 29.73 0.1 1 733 . 69 HIS CD2 C 118.55 0.1 1 734 . 69 HIS CE1 C 134.8 0.1 1 735 . 69 HIS N N 119.55 0.2 1 736 . 70 ASP H H 8.03 0.02 1 737 . 70 ASP HA H 4.62 0.02 1 738 . 70 ASP HB2 H 2.74 0.02 2 739 . 70 ASP HB3 H 2.87 0.02 2 740 . 70 ASP C C 176.44 0.1 1 741 . 70 ASP CA C 47.47 0.1 1 742 . 70 ASP CB C 37.19 0.1 1 743 . 70 ASP N N 118.1 0.2 1 744 . 71 PRO HA H 4.08 0.02 1 745 . 71 PRO HB2 H 1.84 0.02 2 746 . 71 PRO HB3 H 1.72 0.02 2 747 . 71 PRO HD2 H 3.61 0.02 2 748 . 71 PRO HD3 H 3.71 0.02 2 749 . 71 PRO C C 174.61 0.1 1 750 . 71 PRO CA C 61.82 0.1 1 751 . 71 PRO CB C 30.48 0.1 1 752 . 71 PRO CG C 24.66 0.1 1 753 . 71 PRO CD C 49.23 0.1 1 754 . 72 THR H H 7.75 0.02 1 755 . 72 THR HA H 4.14 0.02 1 756 . 72 THR HB H 4.10 0.02 1 757 . 72 THR HG2 H 1.05 0.02 1 758 . 72 THR C C 175.54 0.1 1 759 . 72 THR CA C 60.95 0.1 1 760 . 72 THR CB C 68.02 0.1 1 761 . 72 THR CG2 C 20.24 0.1 1 762 . 72 THR N N 111.75 0.2 1 763 . 73 GLN H H 7.95 0.02 1 764 . 73 GLN HA H 2.92 0.02 1 765 . 73 GLN HB2 H 1.85 0.02 2 766 . 73 GLN HB3 H 1.63 0.02 2 767 . 73 GLN HG2 H 1.79 0.02 2 768 . 73 GLN HG3 H 1.43 0.02 2 769 . 73 GLN HE21 H 6.70 0.02 1 770 . 73 GLN HE22 H 7.29 0.02 1 771 . 73 GLN C C 174.97 0.1 1 772 . 73 GLN CA C 54.45 0.1 1 773 . 73 GLN CB C 25.85 0.1 1 774 . 73 GLN CG C 32.30 0.1 1 775 . 73 GLN N N 117.89 0.2 1 776 . 73 GLN NE2 N 111.56 0.2 1 777 . 74 GLY H H 7.98 0.02 1 778 . 74 GLY HA2 H 4.05 0.02 2 779 . 74 GLY HA3 H 3.63 0.02 2 780 . 74 GLY C C 174.58 0.1 1 781 . 74 GLY CA C 44.17 0.1 1 782 . 74 GLY N N 107.04 0.2 1 783 . 75 THR H H 7.75 0.02 1 784 . 75 THR HA H 4.19 0.02 1 785 . 75 THR HB H 4.12 0.02 1 786 . 75 THR HG2 H 1.02 0.02 1 787 . 75 THR C C 175.43 0.1 1 788 . 75 THR CA C 61.63 0.1 1 789 . 75 THR CB C 68.09 0.1 1 790 . 75 THR CG2 C 20.15 0.1 1 791 . 75 THR N N 111.75 0.2 1 792 . 76 GLU H H 7.75 0.02 1 793 . 76 GLU HA H 3.88 0.02 1 794 . 76 GLU HB2 H 1.91 0.02 2 795 . 76 GLU HB3 H 2.25 0.02 2 796 . 76 GLU HG2 H 2.46 0.02 1 797 . 76 GLU HG3 H 2.46 0.02 1 798 . 76 GLU C C 174.82 0.1 1 799 . 76 GLU CA C 52.71 0.1 1 800 . 76 GLU CB C 27.19 0.1 1 801 . 76 GLU N N 122.52 0.2 1 802 . 77 PRO HA H 4.33 0.02 1 803 . 77 PRO HB2 H 2.17 0.02 2 804 . 77 PRO HB3 H 1.81 0.02 2 805 . 77 PRO HG2 H 1.48 0.02 2 806 . 77 PRO HG3 H 1.89 0.02 2 807 . 77 PRO HD2 H 3.61 0.02 2 808 . 77 PRO HD3 H 3.71 0.02 2 809 . 77 PRO C C 176.7 0.1 1 810 . 77 PRO CA C 62.12 0.1 1 811 . 77 PRO CB C 31.17 0.1 1 812 . 77 PRO CG C 25.49 0.1 1 813 . 77 PRO CD C 49.87 0.1 1 814 . 78 ASN H H 8.74 0.02 1 815 . 78 ASN HA H 4.47 0.02 1 816 . 78 ASN HB2 H 2.86 0.02 2 817 . 78 ASN HB3 H 2.73 0.02 2 818 . 78 ASN HD21 H 7.16 0.02 1 819 . 78 ASN HD22 H 7.67 0.02 1 820 . 78 ASN C C 175.51 0.1 1 821 . 78 ASN CA C 52.61 0.1 1 822 . 78 ASN CB C 37.09 0.1 1 823 . 78 ASN N N 114.98 0.2 1 824 . 78 ASN ND2 N 112.81 0.2 1 825 . 79 GLY H H 8.61 0.02 1 826 . 79 GLY HA2 H 3.98 0.02 1 827 . 79 GLY HA3 H 3.65 0.02 1 828 . 79 GLY C C 175.57 0.1 1 829 . 79 GLY CA C 45.04 0.1 1 830 . 79 GLY N N 107.10 0.2 1 831 . 80 GLU H H 7.98 0.02 1 832 . 80 GLU HA H 4.29 0.02 1 833 . 80 GLU HB2 H 2.10 0.02 2 834 . 80 GLU HB3 H 1.87 0.02 2 835 . 80 GLU HG2 H 2.40 0.02 1 836 . 80 GLU HG3 H 2.40 0.02 1 837 . 80 GLU C C 176.41 0.1 1 838 . 80 GLU CA C 55.71 0.1 1 839 . 80 GLU CB C 27.59 0.1 1 840 . 80 GLU CG C 33.35 0.1 1 841 . 80 GLU N N 118.50 0.2 1 842 . 81 GLY H H 8.63 0.02 1 843 . 81 GLY HA2 H 3.71 0.02 2 844 . 81 GLY HA3 H 3.62 0.02 2 845 . 81 GLY C C 174.15 0.1 1 846 . 81 GLY CA C 44.18 0.1 1 847 . 81 GLY N N 108.42 0.2 1 848 . 82 TRP H H 7.10 0.02 1 849 . 82 TRP HA H 4.22 0.02 1 850 . 82 TRP HB2 H 3.14 0.02 2 851 . 82 TRP HB3 H 2.96 0.02 2 852 . 82 TRP HD1 H 7.45 0.02 1 853 . 82 TRP HE1 H 9.98 0.02 1 854 . 82 TRP C C 175.77 0.1 1 855 . 82 TRP CA C 57.16 0.1 1 856 . 82 TRP CB C 27.79 0.1 1 857 . 82 TRP N N 118.87 0.2 1 858 . 82 TRP NE1 N 129.96 0.2 1 859 . 83 GLU H H 9.12 0.02 1 860 . 83 GLU HA H 4.70 0.02 1 861 . 83 GLU HB2 H 2.33 0.02 2 862 . 83 GLU HB3 H 1.99 0.02 2 863 . 83 GLU C C 175.10 0.1 1 864 . 83 GLU CA C 52.90 0.1 1 865 . 83 GLU CB C 30.21 0.1 1 866 . 83 GLU N N 117.44 0.2 1 867 . 84 TRP H H 9.01 0.02 1 868 . 84 TRP HA H 5.39 0.02 1 869 . 84 TRP HB2 H 3.71 0.02 2 870 . 84 TRP HB3 H 3.09 0.02 2 871 . 84 TRP HD1 H 7.10 0.02 1 872 . 84 TRP HE1 H 10.31 0.02 1 873 . 84 TRP C C 180.38 0.1 1 874 . 84 TRP CA C 54.74 0.1 1 875 . 84 TRP CB C 29.43 0.1 1 876 . 84 TRP N N 121.64 0.2 1 877 . 84 TRP NE1 N 129.64 0.2 1 878 . 85 SER H H 10.25 0.02 1 879 . 85 SER HA H 4.64 0.02 1 880 . 85 SER HB2 H 4.32 0.02 2 881 . 85 SER HB3 H 4.06 0.02 2 882 . 85 SER C C 175.45 0.1 1 883 . 85 SER CA C 59.59 0.1 1 884 . 85 SER CB C 61.72 0.1 1 885 . 85 SER N N 123.50 0.2 1 886 . 86 SER H H 8.47 0.02 1 887 . 86 SER HA H 4.26 0.02 1 888 . 86 SER HB2 H 4.02 0.02 2 889 . 86 SER HB3 H 3.74 0.02 2 890 . 86 SER C C 175.61 0.1 1 891 . 86 SER CA C 59.30 0.1 1 892 . 86 SER CB C 62.98 0.1 1 893 . 86 SER N N 115.94 0.2 1 894 . 87 SER H H 8.32 0.02 1 895 . 87 SER HA H 4.26 0.02 1 896 . 87 SER HB2 H 4.08 0.02 1 897 . 87 SER HB3 H 4.08 0.02 1 898 . 87 SER C C 173.84 0.1 1 899 . 87 SER CA C 59.60 0.1 1 900 . 87 SER CB C 60.76 0.1 1 901 . 87 SER N N 112.96 0.2 1 902 . 88 ASP H H 7.52 0.02 1 903 . 88 ASP HA H 4.64 0.02 1 904 . 88 ASP HB2 H 2.55 0.02 2 905 . 88 ASP HB3 H 1.95 0.02 2 906 . 88 ASP C C 175.12 0.1 1 907 . 88 ASP CA C 54.45 0.1 1 908 . 88 ASP CB C 42.91 0.1 1 909 . 88 ASP N N 119.81 0.2 1 910 . 89 VAL H H 8.50 0.02 1 911 . 89 VAL HA H 3.94 0.02 1 912 . 89 VAL HB H 2.01 0.02 1 913 . 89 VAL HG1 H 1.04 0.02 2 914 . 89 VAL HG2 H 0.94 0.02 2 915 . 89 VAL C C 175.92 0.1 1 916 . 89 VAL CA C 61.82 0.1 1 917 . 89 VAL CB C 30.99 0.1 1 918 . 89 VAL CG1 C 19.86 0.1 2 919 . 89 VAL CG2 C 20.28 0.1 2 920 . 89 VAL N N 120.68 0.2 1 921 . 90 MET H H 8.86 0.02 1 922 . 90 MET HA H 4.81 0.02 1 923 . 90 MET HB2 H 2.19 0.02 2 924 . 90 MET HB3 H 2.01 0.02 2 925 . 90 MET HG2 H 2.24 0.02 2 926 . 90 MET HG3 H 2.51 0.02 2 927 . 90 MET C C 174.26 0.1 1 928 . 90 MET CA C 54.35 0.1 1 929 . 90 MET CB C 31.37 0.1 1 930 . 90 MET CG C 30.27 0.1 1 931 . 90 MET N N 124.88 0.2 1 932 . 91 ASN H H 8.54 0.02 1 933 . 91 ASN HA H 5.02 0.02 1 934 . 91 ASN HB2 H 2.89 0.02 2 935 . 91 ASN HB3 H 2.74 0.02 2 936 . 91 ASN HD21 H 6.99 0.02 1 937 . 91 ASN HD22 H 7.66 0.02 1 938 . 91 ASN C C 173.45 0.1 1 939 . 91 ASN CA C 51.93 0.1 1 940 . 91 ASN CB C 39.03 0.1 1 941 . 91 ASN N N 122.88 0.2 1 942 . 91 ASN ND2 N 112.14 0.2 1 943 . 92 TYR H H 7.46 0.02 1 944 . 92 TYR HA H 4.64 0.02 1 945 . 92 TYR HB2 H 2.93 0.02 1 946 . 92 TYR HB3 H 2.51 0.02 1 947 . 92 TYR HD1 H 7.11 0.02 1 948 . 92 TYR HD2 H 7.11 0.02 1 949 . 92 TYR HE1 H 6.60 0.02 1 950 . 92 TYR HE2 H 6.60 0.02 1 951 . 92 TYR C C 172.76 0.1 1 952 . 92 TYR CA C 56.39 0.1 1 953 . 92 TYR CB C 40.20 0.1 1 954 . 92 TYR CD1 C 132.92 0.1 1 955 . 92 TYR CD2 C 132.92 0.1 1 956 . 92 TYR CE1 C 117.92 0.1 1 957 . 92 TYR CE2 C 117.92 0.1 1 958 . 92 TYR N N 121.03 0.2 1 959 . 93 PHE H H 7.69 0.02 1 960 . 93 PHE HA H 4.26 0.02 1 961 . 93 PHE HB2 H 2.73 0.02 2 962 . 93 PHE HB3 H 2.53 0.02 2 963 . 93 PHE C C 177.89 0.1 1 964 . 93 PHE CA C 55.13 0.1 1 965 . 93 PHE CB C 41.26 0.1 1 966 . 93 PHE N N 123.66 0.2 1 967 . 94 ALA H H 3.53 0.02 1 968 . 94 ALA HA H 3.87 0.02 1 969 . 94 ALA HB H 0.03 0.02 1 970 . 94 ALA C C 174.76 0.1 1 971 . 94 ALA CA C 48.06 0.1 1 972 . 94 ALA CB C 15.37 0.1 1 973 . 94 ALA N N 122.63 0.2 1 974 . 95 TRP H H 7.29 0.02 1 975 . 95 TRP HA H 4.44 0.02 1 976 . 95 TRP HB2 H 2.99 0.02 2 977 . 95 TRP HB3 H 2.69 0.02 2 978 . 95 TRP HE1 H 10.34 0.02 1 979 . 95 TRP C C 178.93 0.1 1 980 . 95 TRP CA C 56.78 0.1 1 981 . 95 TRP CB C 28.47 0.1 1 982 . 95 TRP N N 118.29 0.2 1 983 . 95 TRP NE1 N 128.17 0.2 1 984 . 96 GLU H H 10.15 0.02 1 985 . 96 GLU HA H 4.03 0.02 1 986 . 96 GLU HB2 H 2.08 0.02 2 987 . 96 GLU HB3 H 1.96 0.02 2 988 . 96 GLU HG2 H 2.21 0.02 2 989 . 96 GLU HG3 H 2.14 0.02 2 990 . 96 GLU C C 176.50 0.1 1 991 . 96 GLU CA C 58.23 0.1 1 992 . 96 GLU CB C 28.56 0.1 1 993 . 96 GLU CG C 34.60 0.1 1 994 . 96 GLU N N 125.86 0.2 1 995 . 97 ARG H H 7.56 0.02 1 996 . 97 ARG HA H 4.29 0.02 1 997 . 97 ARG HB2 H 1.66 0.02 2 998 . 97 ARG HB3 H 1.55 0.02 2 999 . 97 ARG HG2 H 1.47 0.02 2 1000 . 97 ARG HG3 H 1.38 0.02 2 1001 . 97 ARG HD2 H 3.06 0.02 1 1002 . 97 ARG HD3 H 3.06 0.02 1 1003 . 97 ARG C C 174.6 0.1 1 1004 . 97 ARG CA C 53.67 0.1 1 1005 . 97 ARG CB C 31.08 0.1 1 1006 . 97 ARG CG C 24.92 0.1 1 1007 . 97 ARG CD C 42.23 0.1 1 1008 . 97 ARG N N 115.77 0.2 1 1009 . 98 ASN H H 9.03 0.02 1 1010 . 98 ASN HA H 3.84 0.02 1 1011 . 98 ASN HB2 H 2.54 0.02 2 1012 . 98 ASN HB3 H 2.60 0.02 2 1013 . 98 ASN HD21 H 6.94 0.02 1 1014 . 98 ASN HD22 H 7.68 0.02 1 1015 . 98 ASN C C 174.69 0.1 1 1016 . 98 ASN CA C 50.57 0.1 1 1017 . 98 ASN CB C 37.19 0.1 1 1018 . 98 ASN N N 126.00 0.2 1 1019 . 98 ASN ND2 N 113.59 0.2 1 1020 . 99 PRO HA H 3.90 0.02 1 1021 . 99 PRO HB2 H 1.80 0.02 2 1022 . 99 PRO HB3 H 1.62 0.02 2 1023 . 99 PRO HG2 H 0.80 0.02 2 1024 . 99 PRO HG3 H 0.31 0.02 2 1025 . 99 PRO HD2 H 2.05 0.02 2 1026 . 99 PRO HD3 H 1.88 0.02 2 1027 . 99 PRO C C 176.70 0.1 1 1028 . 99 PRO CA C 63.10 0.1 1 1029 . 99 PRO CB C 30.02 0.1 1 1030 . 99 PRO CG C 25.03 0.1 1 1031 . 99 PRO CD C 48.49 0.1 1 1032 . 100 SER H H 8.26 0.02 1 1033 . 100 SER HA H 4.22 0.02 1 1034 . 100 SER HB2 H 3.77 0.02 2 1035 . 100 SER HB3 H 3.62 0.02 2 1036 . 100 SER C C 175.26 0.1 1 1037 . 100 SER CA C 59.21 0.1 1 1038 . 100 SER CB C 61.62 0.1 1 1039 . 100 SER N N 113.71 0.2 1 1040 . 101 THR H H 7.86 0.02 1 1041 . 101 THR HA H 4.32 0.02 1 1042 . 101 THR HB H 4.35 0.02 1 1043 . 101 THR HG2 H 1.05 0.02 1 1044 . 101 THR C C 173.73 0.1 1 1045 . 101 THR CA C 60.46 0.1 1 1046 . 101 THR CB C 68.51 0.1 1 1047 . 101 THR CG2 C 20.33 0.1 1 1048 . 101 THR N N 110.59 0.2 1 1049 . 102 ILE H H 7.30 0.02 1 1050 . 102 ILE HA H 4.18 0.02 1 1051 . 102 ILE HB H 1.71 0.02 1 1052 . 102 ILE HG12 H 1.31 0.02 2 1053 . 102 ILE HG13 H 0.86 0.02 2 1054 . 102 ILE HG2 H 0.73 0.02 1 1055 . 102 ILE HD1 H 0.66 0.02 1 1056 . 102 ILE C C 175.47 0.1 1 1057 . 102 ILE CA C 58.72 0.1 1 1058 . 102 ILE CB C 38.55 0.1 1 1059 . 102 ILE CG1 C 25.03 0.1 2 1060 . 102 ILE CG2 C 16.01 0.1 2 1061 . 102 ILE CD1 C 12.14 0.1 1 1062 . 102 ILE N N 122.07 0.2 1 1063 . 103 SER H H 8.45 0.02 1 1064 . 103 SER HA H 4.27 0.02 1 1065 . 103 SER HB2 H 3.78 0.02 2 1066 . 103 SER HB3 H 3.62 0.02 2 1067 . 103 SER C C 174.85 0.1 1 1068 . 103 SER CA C 58.56 0.1 1 1069 . 103 SER CB C 62.01 0.1 1 1070 . 103 SER N N 119.98 0.2 1 1071 . 104 SER H H 8.35 0.02 1 1072 . 104 SER HA H 5.25 0.02 1 1073 . 104 SER HB2 H 3.79 0.02 2 1074 . 104 SER HB3 H 3.74 0.02 2 1075 . 104 SER C C 171.67 0.1 1 1076 . 104 SER CA C 54.74 0.1 1 1077 . 104 SER CB C 61.33 0.1 1 1078 . 104 SER N N 115.91 0.2 1 1079 . 105 PRO HA H 4.37 0.02 1 1080 . 105 PRO HB2 H 2.15 0.02 2 1081 . 105 PRO HB3 H 1.90 0.02 2 1082 . 105 PRO HG2 H 2.24 0.02 1 1083 . 105 PRO HG3 H 2.24 0.02 1 1084 . 105 PRO HD2 H 3.61 0.02 1 1085 . 105 PRO HD3 H 3.61 0.02 1 1086 . 105 PRO C C 178.28 0.1 1 1087 . 105 PRO CA C 61.53 0.1 1 1088 . 105 PRO CB C 30.96 0.1 1 1089 . 105 PRO CG C 24.75 0.1 1 1090 . 105 PRO CD C 49.14 0.1 1 1091 . 106 GLY H H 9.61 0.02 1 1092 . 106 GLY HA2 H 3.82 0.02 2 1093 . 106 GLY HA3 H 3.37 0.02 2 1094 . 106 GLY C C 173.43 0.1 1 1095 . 106 GLY CA C 43.59 0.1 1 1096 . 106 GLY N N 107.46 0.2 1 1097 . 107 HIS H H 8.49 0.02 1 1098 . 107 HIS HA H 4.91 0.02 1 1099 . 107 HIS HB2 H 3.32 0.02 2 1100 . 107 HIS HB3 H 3.10 0.02 2 1101 . 107 HIS HD2 H 7.25 0.02 1 1102 . 107 HIS HE1 H 8.59 0.02 1 1103 . 107 HIS C C 173.19 0.1 1 1104 . 107 HIS CA C 53.87 0.1 1 1105 . 107 HIS CB C 26.43 0.1 1 1106 . 107 HIS CD2 C 117.30 0.1 1 1107 . 107 HIS CE1 C 137.30 0.1 1 1108 . 107 HIS N N 113.62 0.2 1 1109 . 108 CYS H H 8.56 0.02 1 1110 . 108 CYS HA H 5.08 0.02 1 1111 . 108 CYS HB2 H 3.01 0.02 2 1112 . 108 CYS HB3 H 2.65 0.02 2 1113 . 108 CYS C C 171.52 0.1 1 1114 . 108 CYS CA C 58.34 0.1 1 1115 . 108 CYS CB C 46.39 0.1 1 1116 . 108 CYS N N 119.21 0.2 1 1117 . 109 ALA H H 8.39 0.02 1 1118 . 109 ALA HA H 5.76 0.02 1 1119 . 109 ALA HB H 1.16 0.02 1 1120 . 109 ALA C C 173.74 0.1 1 1121 . 109 ALA CA C 50.28 0.1 1 1122 . 109 ALA CB C 21.87 0.1 1 1123 . 109 ALA N N 122.17 0.2 1 1124 . 110 SER H H 8.93 0.02 1 1125 . 110 SER HA H 5.54 0.02 1 1126 . 110 SER HB2 H 3.56 0.02 2 1127 . 110 SER HB3 H 3.32 0.02 2 1128 . 110 SER C C 174.36 0.1 1 1129 . 110 SER CA C 54.45 0.1 1 1130 . 110 SER CB C 67.44 0.1 1 1131 . 110 SER N N 111.53 0.2 1 1132 . 111 LEU H H 9.45 0.02 1 1133 . 111 LEU HA H 5.30 0.02 1 1134 . 111 LEU HB2 H 1.48 0.02 2 1135 . 111 LEU HB3 H 1.87 0.02 2 1136 . 111 LEU HG H 1.77 0.02 1 1137 . 111 LEU HD1 H 0.94 0.02 1 1138 . 111 LEU HD2 H 0.81 0.02 1 1139 . 111 LEU C C 177.96 0.1 1 1140 . 111 LEU CA C 52.70 0.1 1 1141 . 111 LEU CB C 43.88 0.1 1 1142 . 111 LEU CG C 23.74 0.1 1 1143 . 111 LEU CD1 C 22.17 0.1 1 1144 . 111 LEU CD2 C 18.18 0.1 1 1145 . 111 LEU N N 118.06 0.2 1 1146 . 112 SER H H 8.14 0.02 1 1147 . 112 SER HA H 5.01 0.02 1 1148 . 112 SER HB2 H 4.06 0.02 2 1149 . 112 SER HB3 H 3.79 0.02 2 1150 . 112 SER C C 175.68 0.1 1 1151 . 112 SER CA C 53.19 0.1 1 1152 . 112 SER CB C 65.31 0.1 1 1153 . 112 SER N N 112.47 0.2 1 1154 . 113 ARG H H 8.68 0.02 1 1155 . 113 ARG HA H 4.02 0.02 1 1156 . 113 ARG HB2 H 1.70 0.02 2 1157 . 113 ARG HB3 H 1.49 0.02 2 1158 . 113 ARG HG2 H 1.43 0.02 1 1159 . 113 ARG HG3 H 1.43 0.02 1 1160 . 113 ARG HD2 H 3.98 0.02 2 1161 . 113 ARG HD3 H 3.58 0.02 2 1162 . 113 ARG C C 179.13 0.1 1 1163 . 113 ARG CA C 57.45 0.1 1 1164 . 113 ARG CB C 28.85 0.1 1 1165 . 113 ARG CG C 25.03 0.1 1 1166 . 113 ARG CD C 44.27 0.1 1 1167 . 113 ARG N N 130.93 0.2 1 1168 . 114 SER H H 8.61 0.02 1 1169 . 114 SER HA H 4.04 0.02 1 1170 . 114 SER HB2 H 3.89 0.02 2 1171 . 114 SER HB3 H 3.77 0.02 2 1172 . 114 SER C C 175.32 0.1 1 1173 . 114 SER CA C 59.48 0.1 1 1174 . 114 SER CB C 60.85 0.1 1 1175 . 114 SER N N 114.79 0.2 1 1176 . 115 THR H H 7.12 0.02 1 1177 . 115 THR HA H 4.50 0.02 1 1178 . 115 THR HB H 4.37 0.02 1 1179 . 115 THR HG2 H 1.09 0.02 1 1180 . 115 THR C C 175.56 0.1 1 1181 . 115 THR CA C 59.41 0.1 1 1182 . 115 THR CB C 67.07 0.1 1 1183 . 115 THR CG2 C 20.13 0.1 1 1184 . 115 THR N N 112.67 0.2 1 1185 . 116 ALA H H 8.30 0.02 1 1186 . 116 ALA HA H 3.79 0.02 1 1187 . 116 ALA HB H 1.35 0.02 1 1188 . 116 ALA C C 175.76 0.1 1 1189 . 116 ALA CA C 52.12 0.1 1 1190 . 116 ALA CB C 14.89 0.1 1 1191 . 116 ALA N N 124.9 0.2 1 1192 . 117 PHE H H 8.20 0.02 1 1193 . 117 PHE HA H 3.72 0.02 1 1194 . 117 PHE HB2 H 3.09 0.02 1 1195 . 117 PHE HB3 H 3.09 0.02 1 1196 . 117 PHE C C 173.62 0.1 1 1197 . 117 PHE CA C 58.23 0.1 1 1198 . 117 PHE CB C 34.19 0.1 1 1199 . 117 PHE N N 108.06 0.2 1 1200 . 118 LEU H H 7.42 0.02 1 1201 . 118 LEU HA H 4.41 0.02 1 1202 . 118 LEU HB2 H 1.82 0.02 2 1203 . 118 LEU HB3 H 1.41 0.02 2 1204 . 118 LEU HG H 1.63 0.02 1 1205 . 118 LEU HD1 H 0.87 0.02 1 1206 . 118 LEU HD2 H 0.87 0.02 1 1207 . 118 LEU C C 177.58 0.1 1 1208 . 118 LEU CA C 54.64 0.1 1 1209 . 118 LEU CB C 43.40 0.1 1 1210 . 118 LEU CG C 25.61 0.1 1 1211 . 118 LEU CD1 C 22.08 0.1 1 1212 . 118 LEU CD2 C 22.08 0.1 1 1213 . 118 LEU N N 115.94 0.2 1 1214 . 119 ARG H H 8.12 0.02 1 1215 . 119 ARG HA H 4.92 0.02 1 1216 . 119 ARG HB2 H 1.69 0.02 2 1217 . 119 ARG HB3 H 1.61 0.02 2 1218 . 119 ARG HG2 H 1.29 0.02 1 1219 . 119 ARG HG3 H 1.29 0.02 1 1220 . 119 ARG HD2 H 2.91 0.02 2 1221 . 119 ARG HD3 H 2.96 0.02 2 1222 . 119 ARG C C 175.03 0.1 1 1223 . 119 ARG CA C 52.12 0.1 1 1224 . 119 ARG CB C 31.47 0.1 1 1225 . 119 ARG CG C 25.85 0.1 1 1226 . 119 ARG CD C 41.59 0.1 1 1227 . 119 ARG N N 117.24 0.2 1 1228 . 120 TRP H H 8.06 0.02 1 1229 . 120 TRP HA H 5.75 0.02 1 1230 . 120 TRP HB2 H 2.67 0.02 2 1231 . 120 TRP HB3 H 2.34 0.02 2 1232 . 120 TRP HD1 H 6.64 0.02 1 1233 . 120 TRP HE1 H 10.73 0.02 1 1234 . 120 TRP HE3 H 7.74 0.02 1 1235 . 120 TRP C C 176.47 0.1 1 1236 . 120 TRP CA C 51.93 0.1 1 1237 . 120 TRP CB C 30.21 0.1 1 1238 . 120 TRP N N 117.20 0.2 1 1239 . 120 TRP NE1 N 129.28 0.2 1 1240 . 121 LYS H H 10.13 0.02 1 1241 . 121 LYS HA H 5.23 0.02 1 1242 . 121 LYS HB2 H 1.98 0.02 2 1243 . 121 LYS HB3 H 1.87 0.02 2 1244 . 121 LYS HG2 H 1.47 0.02 1 1245 . 121 LYS HG3 H 1.47 0.02 1 1246 . 121 LYS HD2 H 1.72 0.02 1 1247 . 121 LYS HD3 H 1.72 0.02 1 1248 . 121 LYS HE2 H 3.09 0.02 1 1249 . 121 LYS HE3 H 3.09 0.02 1 1250 . 121 LYS C C 176.35 0.1 1 1251 . 121 LYS CA C 53.09 0.1 1 1252 . 121 LYS CB C 34.67 0.1 1 1253 . 121 LYS CG C 22.90 0.1 1 1254 . 121 LYS CD C 27.65 0.1 1 1255 . 121 LYS CE C 41.28 0.1 1 1256 . 121 LYS N N 126.16 0.2 1 1257 . 122 ASP H H 9.16 0.02 1 1258 . 122 ASP HA H 5.12 0.02 1 1259 . 122 ASP HB2 H 2.89 0.02 2 1260 . 122 ASP HB3 H 2.40 0.02 2 1261 . 122 ASP C C 174.8 0.1 1 1262 . 122 ASP CA C 54.06 0.1 1 1263 . 122 ASP CB C 39.71 0.1 1 1264 . 122 ASP N N 128.17 0.2 1 1265 . 123 TYR H H 9.82 0.02 1 1266 . 123 TYR HA H 4.47 0.02 1 1267 . 123 TYR HB2 H 3.07 0.02 2 1268 . 123 TYR HB3 H 2.66 0.02 2 1269 . 123 TYR C C 173.91 0.1 1 1270 . 123 TYR CA C 57.84 0.1 1 1271 . 123 TYR CB C 43.59 0.1 1 1272 . 123 TYR N N 126.42 0.2 1 1273 . 124 ASN H H 7.34 0.02 1 1274 . 124 ASN HA H 4.81 0.02 1 1275 . 124 ASN HB2 H 3.06 0.02 2 1276 . 124 ASN HB3 H 2.65 0.02 2 1277 . 124 ASN HD21 H 6.94 0.02 1 1278 . 124 ASN HD22 H 7.59 0.02 1 1279 . 124 ASN C C 173.72 0.1 1 1280 . 124 ASN CA C 52.80 0.1 1 1281 . 124 ASN CB C 37.19 0.1 1 1282 . 124 ASN N N 121.46 0.2 1 1283 . 124 ASN ND2 N 113.37 0.2 1 1284 . 125 CYS H H 8.59 0.02 1 1285 . 125 CYS HA H 4.39 0.02 1 1286 . 125 CYS HB2 H 3.20 0.02 2 1287 . 125 CYS HB3 H 2.86 0.02 2 1288 . 125 CYS C C 175.55 0.1 1 1289 . 125 CYS CA C 56.05 0.1 1 1290 . 125 CYS CB C 44.07 0.1 1 1291 . 125 CYS N N 123.61 0.2 1 1292 . 126 ASN H H 8.81 0.02 1 1293 . 126 ASN HA H 4.69 0.02 1 1294 . 126 ASN HB2 H 2.83 0.02 2 1295 . 126 ASN HB3 H 2.69 0.02 2 1296 . 126 ASN HD21 H 7.10 0.02 1 1297 . 126 ASN HD22 H 7.73 0.02 1 1298 . 126 ASN C C 175.65 0.1 1 1299 . 126 ASN CA C 53.29 0.1 1 1300 . 126 ASN CB C 37.87 0.1 1 1301 . 126 ASN N N 115.62 0.2 1 1302 . 126 ASN ND2 N 111.03 0.2 1 1303 . 127 VAL H H 8.27 0.02 1 1304 . 127 VAL HA H 3.87 0.02 1 1305 . 127 VAL HB H 2.39 0.02 1 1306 . 127 VAL HG1 H 1.12 0.02 1 1307 . 127 VAL HG2 H 1.12 0.02 1 1308 . 127 VAL C C 174.61 0.1 1 1309 . 127 VAL CA C 62.69 0.1 1 1310 . 127 VAL CB C 30.79 0.1 1 1311 . 127 VAL CG1 C 21.07 0.1 1 1312 . 127 VAL CG2 C 21.07 0.1 1 1313 . 127 VAL N N 122.95 0.2 1 1314 . 128 ARG H H 8.34 0.02 1 1315 . 128 ARG HA H 4.28 0.02 1 1316 . 128 ARG HB2 H 1.97 0.02 2 1317 . 128 ARG HB3 H 1.69 0.02 2 1318 . 128 ARG HG2 H 1.51 0.02 1 1319 . 128 ARG HG3 H 1.51 0.02 1 1320 . 128 ARG HD2 H 3.23 0.02 1 1321 . 128 ARG HD3 H 3.23 0.02 1 1322 . 128 ARG C C 174.82 0.1 1 1323 . 128 ARG CA C 54.35 0.1 1 1324 . 128 ARG CB C 28.27 0.1 1 1325 . 128 ARG CG C 26.34 0.1 1 1326 . 128 ARG CD C 42.67 0.1 1 1327 . 128 ARG N N 123.16 0.2 1 1328 . 129 LEU H H 8.58 0.02 1 1329 . 129 LEU HA H 4.83 0.02 1 1330 . 129 LEU HB2 H 0.86 0.02 2 1331 . 129 LEU HB3 H 1.27 0.02 2 1332 . 129 LEU HG H 0.90 0.02 1 1333 . 129 LEU HD1 H 0.85 0.02 2 1334 . 129 LEU HD2 H -1.03 0.02 2 1335 . 129 LEU C C 175.2 0.1 1 1336 . 129 LEU CA C 51.54 0.1 1 1337 . 129 LEU CB C 42.91 0.1 1 1338 . 129 LEU CG C 25.69 0.1 1 1339 . 129 LEU CD1 C 21.41 0.1 2 1340 . 129 LEU CD2 C 22.55 0.1 2 1341 . 129 LEU N N 125.48 0.2 1 1342 . 130 PRO HA H 4.52 0.02 1 1343 . 130 PRO HB2 H 2.21 0.02 2 1344 . 130 PRO HB3 H 1.47 0.02 2 1345 . 130 PRO HG2 H 2.18 0.02 2 1346 . 130 PRO HG3 H 2.01 0.02 2 1347 . 130 PRO HD2 H 3.88 0.02 1 1348 . 130 PRO HD3 H 3.88 0.02 1 1349 . 130 PRO C C 173.58 0.1 1 1350 . 130 PRO CA C 61.83 0.1 1 1351 . 130 PRO CB C 31.70 0.1 1 1352 . 130 PRO CG C 26.13 0.1 1 1353 . 130 PRO CD C 48.86 0.1 1 1354 . 131 TYR H H 7.99 0.02 1 1355 . 131 TYR HA H 5.36 0.02 1 1356 . 131 TYR HB2 H 3.21 0.02 2 1357 . 131 TYR HB3 H 2.80 0.02 2 1358 . 131 TYR HD1 H 6.70 0.02 1 1359 . 131 TYR HD2 H 6.70 0.02 1 1360 . 131 TYR HE1 H 6.12 0.02 1 1361 . 131 TYR HE2 H 6.12 0.02 1 1362 . 131 TYR C C 172.05 0.1 1 1363 . 131 TYR CA C 54.84 0.1 1 1364 . 131 TYR CB C 40.68 0.1 1 1365 . 131 TYR CD1 C 132.92 0.1 1 1366 . 131 TYR CD2 C 132.92 0.1 1 1367 . 131 TYR CE1 C 118.55 0.1 1 1368 . 131 TYR CE2 C 118.55 0.1 1 1369 . 131 TYR N N 111.58 0.2 1 1370 . 132 VAL H H 7.02 0.02 1 1371 . 132 VAL HA H 2.31 0.02 1 1372 . 132 VAL HB H 1.88 0.02 1 1373 . 132 VAL HG1 H 1.12 0.02 2 1374 . 132 VAL HG2 H 0.89 0.02 2 1375 . 132 VAL C C 176.11 0.1 1 1376 . 132 VAL CA C 58.42 0.1 1 1377 . 132 VAL CB C 33.41 0.1 1 1378 . 132 VAL CG1 C 20.33 0.1 2 1379 . 132 VAL N N 116.99 0.2 1 1380 . 133 CYS H H 9.35 0.02 1 1381 . 133 CYS HA H 5.57 0.02 1 1382 . 133 CYS HB2 H 3.25 0.02 2 1383 . 133 CYS HB3 H 2.61 0.02 2 1384 . 133 CYS C C 172.84 0.1 1 1385 . 133 CYS CA C 50.57 0.1 1 1386 . 133 CYS CB C 37.39 0.1 1 1387 . 133 CYS N N 122.68 0.2 1 1388 . 134 LYS H H 8.96 0.02 1 1389 . 134 LYS HA H 5.02 0.02 1 1390 . 134 LYS HB2 H 1.69 0.02 2 1391 . 134 LYS HB3 H 1.14 0.02 2 1392 . 134 LYS HG2 H 1.49 0.02 1 1393 . 134 LYS HG3 H 1.49 0.02 1 1394 . 134 LYS HD2 H 1.67 0.02 1 1395 . 134 LYS HD3 H 1.67 0.02 1 1396 . 134 LYS HE2 H 2.77 0.02 2 1397 . 134 LYS HE3 H 2.87 0.02 2 1398 . 134 LYS C C 173.90 0.1 1 1399 . 134 LYS CA C 53.38 0.1 1 1400 . 134 LYS CB C 36.71 0.1 1 1401 . 134 LYS CG C 22.88 0.1 1 1402 . 134 LYS CD C 29.18 0.1 1 1403 . 134 LYS CE C 39.92 0.1 1 1404 . 134 LYS N N 124.24 0.2 1 1405 . 135 PHE H H 8.97 0.02 1 1406 . 135 PHE HA H 5.09 0.02 1 1407 . 135 PHE HB2 H 3.30 0.02 2 1408 . 135 PHE HB3 H 2.86 0.02 2 1409 . 135 PHE HD1 H 6.14 0.02 1 1410 . 135 PHE HD2 H 6.14 0.02 1 1411 . 135 PHE HE1 H 7.08 0.02 1 1412 . 135 PHE HE2 H 7.08 0.02 1 1413 . 135 PHE C C 173.49 0.1 1 1414 . 135 PHE CA C 54.93 0.1 1 1415 . 135 PHE CB C 38.16 0.1 1 1416 . 135 PHE CD1 C 132.92 0.1 1 1417 . 135 PHE CD2 C 132.92 0.1 1 1418 . 135 PHE CE1 C 132.02 0.1 1 1419 . 135 PHE CE2 C 132.02 0.1 1 1420 . 135 PHE N N 124.28 0.2 1 1421 . 136 THR H H 8.69 0.02 1 1422 . 136 THR HA H 4.50 0.02 1 1423 . 136 THR HB H 4.21 0.02 1 1424 . 136 THR HG2 H 1.09 0.02 1 1425 . 136 THR C C 172.73 0.1 1 1426 . 136 THR CA C 60.46 0.1 1 1427 . 136 THR CB C 69.48 0.1 1 1428 . 136 THR CG2 C 19.96 0.1 1 1429 . 136 THR N N 113.64 0.2 1 1430 . 137 ASP H H 8.06 0.02 1 1431 . 137 ASP HA H 4.52 0.02 1 1432 . 137 ASP HB2 H 2.67 0.02 2 1433 . 137 ASP HB3 H 2.79 0.02 2 1434 . 137 ASP C C 179.43 0.1 1 1435 . 137 ASP CA C 52.99 0.1 1 1436 . 137 ASP CB C 39.81 0.1 1 1437 . 137 ASP N N 122.91 0.2 1 stop_ save_