data_6990 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of the cerato-platanin, a phytotoxic protein from Ceratocystis fimbriata ; _BMRB_accession_number 6990 _BMRB_flat_file_name bmr6990.str _Entry_type original _Submission_date 2006-02-15 _Accession_date 2006-02-15 _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 Oliveira Aline L. . 2 Pazzagli Luigia . . 3 Cappugi Gianni . . 4 Benedetti Celso E. . 5 Spisni Alberto . . 6 Pertinhez Thelma A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 698 "13C chemical shifts" 534 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-09-28 update author 'update chemical shifts' 2007-02-08 update BMRB 'complete entry citation' 2006-08-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Purification, Characterization and Amino Acid Sequence of Cerato-platanin, a New Phytotoxic Protein from Ceratocystis fimbriata f. sp. platani. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10455173 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pazzagli Luigia . . 2 Cappugi Gianni . . 3 Manao Giampaolo . . 4 Camici Guido . . 5 Santini Alberto . . 6 Scala Aniello . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 274 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24959 _Page_last 24964 _Year 1999 _Details . save_ save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N and 13C Resonance Assignments of Cerato-platanin, a Phytotoxic Protein from Ceratocystis fimbriata. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16819587 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oliveira A. L. . 2 Pazzagli L. . . 3 Pantera B. . . 4 Cappugi G. . . 5 Benedetti C. E. . 6 Spisni A. . . 7 Pertinhez T. A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 50 _Page_last 50 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cerato-platanin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cerato-platanin $CP stop_ _System_molecular_weight 13427 _System_physical_state recombinant _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cerato-platanin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function phytotoxin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; EEGVSLEKRVSISYDPIYAA DLSMGSVACSNGDHGLMAQY PTLGEVPGFPNVGGIPDIAG WDSPSCGTCWKVTIPNGNSI FIRGVDSGRGGFNVNPTAFT KLVGSTEAGRVDNVNYVQVD LSNCINGAN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 GLU 2 -8 GLU 3 -7 GLY 4 -6 VAL 5 -5 SER 6 -4 LEU 7 -3 GLU 8 -2 LYS 9 -1 ARG 10 1 VAL 11 2 SER 12 3 ILE 13 4 SER 14 5 TYR 15 6 ASP 16 7 PRO 17 8 ILE 18 9 TYR 19 10 ALA 20 11 ALA 21 12 ASP 22 13 LEU 23 14 SER 24 15 MET 25 16 GLY 26 17 SER 27 18 VAL 28 19 ALA 29 20 CYS 30 21 SER 31 22 ASN 32 23 GLY 33 24 ASP 34 25 HIS 35 26 GLY 36 27 LEU 37 28 MET 38 29 ALA 39 30 GLN 40 31 TYR 41 32 PRO 42 33 THR 43 34 LEU 44 35 GLY 45 36 GLU 46 37 VAL 47 38 PRO 48 39 GLY 49 40 PHE 50 41 PRO 51 42 ASN 52 43 VAL 53 44 GLY 54 45 GLY 55 46 ILE 56 47 PRO 57 48 ASP 58 49 ILE 59 50 ALA 60 51 GLY 61 52 TRP 62 53 ASP 63 54 SER 64 55 PRO 65 56 SER 66 57 CYS 67 58 GLY 68 59 THR 69 60 CYS 70 61 TRP 71 62 LYS 72 63 VAL 73 64 THR 74 65 ILE 75 66 PRO 76 67 ASN 77 68 GLY 78 69 ASN 79 70 SER 80 71 ILE 81 72 PHE 82 73 ILE 83 74 ARG 84 75 GLY 85 76 VAL 86 77 ASP 87 78 SER 88 79 GLY 89 80 ARG 90 81 GLY 91 82 GLY 92 83 PHE 93 84 ASN 94 85 VAL 95 86 ASN 96 87 PRO 97 88 THR 98 89 ALA 99 90 PHE 100 91 THR 101 92 LYS 102 93 LEU 103 94 VAL 104 95 GLY 105 96 SER 106 97 THR 107 98 GLU 108 99 ALA 109 100 GLY 110 101 ARG 111 102 VAL 112 103 ASP 113 104 ASN 114 105 VAL 115 106 ASN 116 107 TYR 117 108 VAL 118 109 GLN 119 110 VAL 120 111 ASP 121 112 LEU 122 113 SER 123 114 ASN 124 115 CYS 125 116 ILE 126 117 ASN 127 118 GLY 128 119 ALA 129 120 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CP 'Ceratocystis fimbriata' 88771 Eukaryota Fungi Ceratocystis fimbriata 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 $CP 'recombinant technology' 'Pichia pastoris' Pichia pastoris GS115 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM phosphate buffer pH 5.8, 0.05% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CP 0.7 mM 0.65 0.75 '[U-13C; U-15N]' 'phosphate buffer' 10 mM . . . NaN3 0.05 % . . . stop_ save_ ############################ # Computer software used # ############################ save_Protein_Pack _Saveframe_category software _Name 'Protein Pack' _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_13C-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label $sample_1 save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 pH temperature 293 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 15N-HSQC HNCA HN(CO)CA HNCO CBCACONH HNCACB HNHA 13C-HSQC HCCH-TOCSY HCCH-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Cerato-platanin _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 -9 1 GLU HA H 3.727 0.02 1 2 -9 1 GLU HB2 H 1.985 0.02 2 3 -9 1 GLU HB3 H 1.985 0.02 2 4 -9 1 GLU HG2 H 2.310 0.02 2 5 -9 1 GLU HG3 H 2.310 0.02 2 6 -9 1 GLU C C 172.828 0.2 1 7 -9 1 GLU CA C 55.700 0.2 1 8 -9 1 GLU CB C 32.325 0.2 1 9 -9 1 GLU CG C 36.019 0.2 1 10 -8 2 GLU H H 8.959 0.02 1 11 -8 2 GLU HA H 4.386 0.02 1 12 -8 2 GLU HB2 H 2.104 0.02 2 13 -8 2 GLU HB3 H 2.003 0.02 2 14 -8 2 GLU HG2 H 2.324 0.02 2 15 -8 2 GLU HG3 H 2.324 0.02 2 16 -8 2 GLU C C 176.869 0.2 1 17 -8 2 GLU CA C 56.244 0.2 1 18 -8 2 GLU CB C 30.461 0.2 1 19 -8 2 GLU CG C 36.091 0.2 1 20 -8 2 GLU N N 125.316 0.1 1 21 -7 3 GLY H H 8.679 0.02 1 22 -7 3 GLY HA2 H 4.016 0.02 2 23 -7 3 GLY HA3 H 4.016 0.02 2 24 -7 3 GLY C C 174.188 0.2 1 25 -7 3 GLY CA C 45.223 0.2 1 26 -7 3 GLY N N 112.504 0.1 1 27 -6 4 VAL H H 8.090 0.02 1 28 -6 4 VAL HA H 4.217 0.02 1 29 -6 4 VAL HB H 2.122 0.02 1 30 -6 4 VAL HG1 H 1.030 0.02 2 31 -6 4 VAL HG2 H 0.967 0.02 2 32 -6 4 VAL C C 176.445 0.2 1 33 -6 4 VAL CA C 61.641 0.2 1 34 -6 4 VAL CB C 33.056 0.2 1 35 -6 4 VAL CG1 C 22.700 0.2 1 36 -6 4 VAL CG2 C 20.518 0.2 1 37 -6 4 VAL N N 121.116 0.1 1 38 -5 5 SER H H 8.559 0.02 1 39 -5 5 SER HA H 4.508 0.02 1 40 -5 5 SER HB2 H 4.214 0.02 2 41 -5 5 SER HB3 H 3.921 0.02 2 42 -5 5 SER C C 174.758 0.2 1 43 -5 5 SER CA C 58.867 0.2 1 44 -5 5 SER CB C 63.607 0.2 1 45 -5 5 SER N N 121.843 0.1 1 46 -4 6 LEU H H 8.501 0.02 1 47 -4 6 LEU HA H 4.370 0.02 1 48 -4 6 LEU HB2 H 1.651 0.02 2 49 -4 6 LEU HB3 H 1.651 0.02 2 50 -4 6 LEU HD1 H 0.940 0.02 2 51 -4 6 LEU HD2 H 0.940 0.02 2 52 -4 6 LEU HG H 1.654 0.02 1 53 -4 6 LEU C C 177.622 0.2 1 54 -4 6 LEU CA C 55.208 0.2 1 55 -4 6 LEU CB C 42.264 0.2 1 56 -4 6 LEU CD1 C 24.942 0.2 1 57 -4 6 LEU CD2 C 24.942 0.2 1 58 -4 6 LEU CG C 27.054 0.2 1 59 -4 6 LEU N N 126.730 0.1 1 60 -3 7 GLU H H 8.425 0.02 1 61 -3 7 GLU HA H 4.293 0.02 1 62 -3 7 GLU HB2 H 2.050 0.02 2 63 -3 7 GLU HB3 H 2.003 0.02 2 64 -3 7 GLU HG2 H 2.252 0.02 2 65 -3 7 GLU C C 176.404 0.2 1 66 -3 7 GLU CA C 56.408 0.2 1 67 -3 7 GLU CB C 30.023 0.2 1 68 -3 7 GLU CG C 36.036 0.2 1 69 -3 7 GLU N N 122.861 0.1 1 70 -2 8 LYS H H 8.381 0.02 1 71 -2 8 LYS HA H 4.400 0.02 1 72 -2 8 LYS HB2 H 1.905 0.02 2 73 -2 8 LYS HB3 H 1.777 0.02 2 74 -2 8 LYS HD2 H 1.837 0.02 2 75 -2 8 LYS HD3 H 1.837 0.02 2 76 -2 8 LYS HE2 H 3.036 0.02 2 77 -2 8 LYS HE3 H 3.036 0.02 2 78 -2 8 LYS HG2 H 1.493 0.02 2 79 -2 8 LYS HG3 H 1.493 0.02 2 80 -2 8 LYS C C 176.031 0.2 1 81 -2 8 LYS CA C 55.943 0.2 1 82 -2 8 LYS CB C 32.946 0.2 1 83 -2 8 LYS CD C 32.946 0.2 1 84 -2 8 LYS CE C 41.844 0.2 1 85 -2 8 LYS CG C 24.514 0.2 1 86 -2 8 LYS N N 124.847 0.1 1 87 -1 9 ARG H H 8.398 0.02 1 88 -1 9 ARG HA H 4.942 0.02 1 89 -1 9 ARG HB2 H 1.874 0.02 2 90 -1 9 ARG HB3 H 1.874 0.02 2 91 -1 9 ARG HD2 H 3.197 0.02 2 92 -1 9 ARG HD3 H 3.105 0.02 2 93 -1 9 ARG HG2 H 1.629 0.02 2 94 -1 9 ARG HG3 H 1.711 0.02 2 95 -1 9 ARG C C 176.383 0.2 1 96 -1 9 ARG CA C 55.221 0.2 1 97 -1 9 ARG CB C 32.027 0.2 1 98 -1 9 ARG CD C 43.109 0.2 1 99 -1 9 ARG CG C 27.338 0.2 1 100 -1 9 ARG N N 124.558 0.1 1 101 1 10 VAL H H 8.738 0.02 1 102 1 10 VAL HA H 4.745 0.02 1 103 1 10 VAL HB H 2.426 0.02 1 104 1 10 VAL HG1 H 0.933 0.02 2 105 1 10 VAL HG2 H 0.940 0.02 2 106 1 10 VAL C C 173.971 0.2 1 107 1 10 VAL CA C 60.580 0.2 1 108 1 10 VAL CB C 35.111 0.2 1 109 1 10 VAL CG1 C 22.413 0.2 1 110 1 10 VAL CG2 C 20.430 0.2 1 111 1 10 VAL N N 120.967 0.1 1 112 2 11 SER H H 8.399 0.02 1 113 2 11 SER HA H 5.554 0.02 1 114 2 11 SER HB2 H 3.773 0.02 2 115 2 11 SER HB3 H 3.971 0.02 2 116 2 11 SER C C 173.471 0.2 1 117 2 11 SER CA C 57.153 0.2 1 118 2 11 SER CB C 65.886 0.2 1 119 2 11 SER N N 118.449 0.1 1 120 3 12 ILE H H 9.195 0.02 1 121 3 12 ILE HA H 5.726 0.02 1 122 3 12 ILE HB H 1.424 0.02 1 123 3 12 ILE HD1 H 0.611 0.02 1 124 3 12 ILE HG12 H 1.194 0.02 1 125 3 12 ILE HG13 H 1.867 0.02 1 126 3 12 ILE HG2 H 0.982 0.02 1 127 3 12 ILE C C 171.829 0.2 1 128 3 12 ILE CA C 58.429 0.2 1 129 3 12 ILE CB C 42.364 0.2 1 130 3 12 ILE CD1 C 14.763 0.2 1 131 3 12 ILE CG1 C 30.249 0.2 1 132 3 12 ILE CG2 C 16.450 0.2 1 133 3 12 ILE N N 120.196 0.1 1 134 4 13 SER H H 8.659 0.02 1 135 4 13 SER HA H 5.000 0.02 1 136 4 13 SER HB2 H 3.713 0.02 2 137 4 13 SER HB3 H 3.888 0.02 2 138 4 13 SER C C 172.922 0.2 1 139 4 13 SER CA C 56.693 0.2 1 140 4 13 SER CB C 65.768 0.2 1 141 4 13 SER N N 123.238 0.1 1 142 5 14 TYR H H 7.576 0.02 1 143 5 14 TYR HA H 5.682 0.02 1 144 5 14 TYR HB2 H 2.292 0.02 2 145 5 14 TYR HB3 H 2.602 0.02 2 146 5 14 TYR HD1 H 6.140 0.02 3 147 5 14 TYR HD2 H 6.140 0.02 3 148 5 14 TYR HE1 H 6.790 0.02 3 149 5 14 TYR HE2 H 6.790 0.02 3 150 5 14 TYR C C 174.323 0.2 1 151 5 14 TYR CA C 54.860 0.2 1 152 5 14 TYR CB C 41.130 0.2 1 153 5 14 TYR CD1 C 133.100 0.2 3 154 5 14 TYR CD2 C 133.100 0.2 3 155 5 14 TYR CE1 C 118.900 0.2 3 156 5 14 TYR CE2 C 118.900 0.2 3 157 5 14 TYR N N 118.877 0.1 1 158 6 15 ASP H H 8.399 0.02 1 159 6 15 ASP HA H 5.002 0.02 1 160 6 15 ASP HB2 H 2.587 0.02 2 161 6 15 ASP HB3 H 2.834 0.02 2 162 6 15 ASP C C 175.357 0.2 1 163 6 15 ASP CA C 50.677 0.2 1 164 6 15 ASP CB C 44.627 0.2 1 165 6 15 ASP N N 121.300 0.1 1 166 7 16 PRO HA H 4.326 0.02 1 167 7 16 PRO HB2 H 2.147 0.02 2 168 7 16 PRO HB3 H 2.461 0.02 2 169 7 16 PRO HD2 H 3.651 0.02 2 170 7 16 PRO HD3 H 4.133 0.02 2 171 7 16 PRO HG2 H 2.046 0.02 2 172 7 16 PRO HG3 H 2.108 0.02 2 173 7 16 PRO C C 177.201 0.2 1 174 7 16 PRO CA C 63.152 0.2 1 175 7 16 PRO CB C 32.521 0.2 1 176 7 16 PRO CD C 52.087 0.2 1 177 7 16 PRO CG C 26.792 0.2 1 178 8 17 ILE H H 8.643 0.02 1 179 8 17 ILE HA H 3.972 0.02 1 180 8 17 ILE HB H 1.582 0.02 1 181 8 17 ILE HD1 H 0.699 0.02 1 182 8 17 ILE HG12 H 1.025 0.02 1 183 8 17 ILE HG13 H 1.025 0.02 1 184 8 17 ILE HG2 H 0.097 0.02 1 185 8 17 ILE C C 177.986 0.2 1 186 8 17 ILE CA C 63.037 0.2 1 187 8 17 ILE CB C 37.638 0.2 1 188 8 17 ILE CD1 C 13.741 0.2 1 189 8 17 ILE CG1 C 28.325 0.2 1 190 8 17 ILE CG2 C 16.537 0.2 1 191 8 17 ILE N N 122.014 0.1 1 192 9 18 TYR H H 6.909 0.02 1 193 9 18 TYR HA H 4.622 0.02 1 194 9 18 TYR HB2 H 2.735 0.02 2 195 9 18 TYR HB3 H 3.284 0.02 2 196 9 18 TYR HD1 H 6.990 0.02 3 197 9 18 TYR HD2 H 6.990 0.02 3 198 9 18 TYR HE1 H 6.660 0.02 3 199 9 18 TYR HE2 H 6.660 0.02 3 200 9 18 TYR HH H 11.351 0.02 1 201 9 18 TYR C C 173.871 0.2 1 202 9 18 TYR CA C 58.100 0.2 1 203 9 18 TYR CB C 35.921 0.2 1 204 9 18 TYR CD1 C 132.500 0.2 3 205 9 18 TYR CD2 C 132.500 0.2 3 206 9 18 TYR CE1 C 118.800 0.2 3 207 9 18 TYR CE2 C 118.800 0.2 3 208 9 18 TYR N N 121.971 0.1 1 209 10 19 ALA H H 8.141 0.02 1 210 10 19 ALA HA H 4.793 0.02 1 211 10 19 ALA HB H 1.633 0.02 1 212 10 19 ALA C C 177.710 0.2 1 213 10 19 ALA CA C 50.223 0.2 1 214 10 19 ALA CB C 22.153 0.2 1 215 10 19 ALA N N 128.443 0.1 1 216 11 20 ALA H H 8.969 0.02 1 217 11 20 ALA HA H 3.073 0.02 1 218 11 20 ALA HB H 1.239 0.02 1 219 11 20 ALA C C 178.200 0.2 1 220 11 20 ALA CA C 54.030 0.2 1 221 11 20 ALA CB C 18.528 0.2 1 222 11 20 ALA N N 121.387 0.1 1 223 12 21 ASP H H 8.026 0.02 1 224 12 21 ASP HA H 4.462 0.02 1 225 12 21 ASP HB2 H 2.629 0.02 2 226 12 21 ASP HB3 H 2.853 0.02 2 227 12 21 ASP C C 176.014 0.2 1 228 12 21 ASP CA C 52.757 0.2 1 229 12 21 ASP CB C 39.894 0.2 1 230 12 21 ASP N N 111.850 0.1 1 231 13 22 LEU H H 7.494 0.02 1 232 13 22 LEU HA H 4.168 0.02 1 233 13 22 LEU HB2 H 1.772 0.02 2 234 13 22 LEU HB3 H 2.084 0.02 2 235 13 22 LEU HD1 H 0.960 0.02 2 236 13 22 LEU HD2 H 1.020 0.02 2 237 13 22 LEU HG H 1.790 0.02 1 238 13 22 LEU C C 177.016 0.2 1 239 13 22 LEU CA C 55.968 0.2 1 240 13 22 LEU CB C 42.445 0.2 1 241 13 22 LEU CD1 C 26.701 0.2 1 242 13 22 LEU CD2 C 23.062 0.2 1 243 13 22 LEU CG C 25.931 0.2 1 244 13 22 LEU N N 124.331 0.1 1 245 14 23 SER H H 8.773 0.02 1 246 14 23 SER HA H 4.483 0.02 1 247 14 23 SER HB2 H 4.188 0.02 2 248 14 23 SER HB3 H 3.897 0.02 2 249 14 23 SER C C 177.800 0.2 1 250 14 23 SER CA C 58.161 0.2 1 251 14 23 SER CB C 63.703 0.2 1 252 14 23 SER N N 122.080 0.1 1 253 15 24 MET H H 8.552 0.02 1 254 15 24 MET HA H 4.853 0.02 1 255 15 24 MET HB2 H 2.050 0.02 2 256 15 24 MET HB3 H 2.050 0.02 2 257 15 24 MET HE H 2.041 0.02 1 258 15 24 MET HG2 H 3.088 0.02 2 259 15 24 MET HG3 H 2.034 0.02 2 260 15 24 MET C C 176.297 0.2 1 261 15 24 MET CA C 54.814 0.2 1 262 15 24 MET CB C 28.835 0.2 1 263 15 24 MET CE C 17.560 0.2 1 264 15 24 MET CG C 33.568 0.2 1 265 15 24 MET N N 128.929 0.1 1 266 16 25 GLY H H 8.423 0.02 1 267 16 25 GLY HA2 H 3.848 0.02 2 268 16 25 GLY HA3 H 4.429 0.02 2 269 16 25 GLY C C 176.324 0.2 1 270 16 25 GLY CA C 46.177 0.2 1 271 16 25 GLY N N 105.638 0.1 1 272 17 26 SER H H 8.060 0.02 1 273 17 26 SER HA H 4.703 0.02 1 274 17 26 SER HB2 H 4.093 0.02 2 275 17 26 SER HB3 H 4.200 0.02 2 276 17 26 SER C C 173.751 0.2 1 277 17 26 SER CA C 58.900 0.2 1 278 17 26 SER CB C 64.300 0.2 1 279 17 26 SER N N 116.224 0.1 1 280 18 27 VAL H H 6.854 0.02 1 281 18 27 VAL HA H 4.767 0.02 1 282 18 27 VAL HB H 2.620 0.02 1 283 18 27 VAL HG1 H 1.037 0.02 2 284 18 27 VAL HG2 H 1.027 0.02 2 285 18 27 VAL C C 176.470 0.2 1 286 18 27 VAL CA C 59.070 0.2 1 287 18 27 VAL CB C 35.418 0.2 1 288 18 27 VAL CG1 C 19.445 0.2 1 289 18 27 VAL CG2 C 22.737 0.2 1 290 18 27 VAL N N 111.457 0.1 1 291 19 28 ALA H H 8.756 0.02 1 292 19 28 ALA HA H 4.539 0.02 1 293 19 28 ALA HB H 1.505 0.02 1 294 19 28 ALA C C 179.199 0.2 1 295 19 28 ALA CA C 54.766 0.2 1 296 19 28 ALA CB C 18.787 0.2 1 297 19 28 ALA N N 121.354 0.1 1 298 20 29 CYS H H 6.910 0.02 1 299 20 29 CYS HA H 5.218 0.02 1 300 20 29 CYS HB2 H 3.094 0.02 2 301 20 29 CYS HB3 H 3.176 0.02 2 302 20 29 CYS C C 175.027 0.2 1 303 20 29 CYS CA C 52.167 0.2 1 304 20 29 CYS CB C 37.000 0.2 1 305 20 29 CYS N N 116.388 0.1 1 306 21 30 SER H H 7.810 0.02 1 307 21 30 SER HA H 4.800 0.02 1 308 21 30 SER HB2 H 4.452 0.02 2 309 21 30 SER HB3 H 4.668 0.02 2 310 21 30 SER HG H 6.325 0.02 1 311 21 30 SER C C 175.721 0.2 1 312 21 30 SER CA C 56.695 0.2 1 313 21 30 SER CB C 64.069 0.2 1 314 21 30 SER N N 117.629 0.1 1 315 22 31 ASN H H 9.648 0.02 1 316 22 31 ASN HA H 4.969 0.02 1 317 22 31 ASN HB2 H 3.040 0.02 2 318 22 31 ASN HB3 H 3.327 0.02 2 319 22 31 ASN HD21 H 7.786 0.02 2 320 22 31 ASN HD22 H 6.953 0.02 2 321 22 31 ASN C C 175.054 0.2 1 322 22 31 ASN CA C 52.186 0.2 1 323 22 31 ASN CB C 38.613 0.2 1 324 22 31 ASN CG C 177.442 0.2 1 325 22 31 ASN N N 123.862 0.1 1 326 22 31 ASN ND2 N 113.915 0.1 1 327 23 32 GLY H H 8.520 0.02 1 328 23 32 GLY HA2 H 3.765 0.02 2 329 23 32 GLY HA3 H 4.164 0.02 2 330 23 32 GLY C C 175.485 0.2 1 331 23 32 GLY CA C 44.510 0.2 1 332 23 32 GLY N N 109.317 0.1 1 333 24 33 ASP H H 9.099 0.02 1 334 24 33 ASP HA H 4.238 0.02 1 335 24 33 ASP HB2 H 2.195 0.02 2 336 24 33 ASP HB3 H 2.259 0.02 2 337 24 33 ASP C C 178.178 0.2 1 338 24 33 ASP CA C 57.017 0.2 1 339 24 33 ASP CB C 40.702 0.2 1 340 24 33 ASP N N 123.522 0.1 1 341 25 34 HIS H H 10.295 0.02 1 342 25 34 HIS HA H 4.726 0.02 1 343 25 34 HIS HB2 H 2.460 0.02 2 344 25 34 HIS HB3 H 3.401 0.02 2 345 25 34 HIS HD2 H 7.340 0.02 4 346 25 34 HIS HE1 H 7.710 0.02 4 347 25 34 HIS C C 175.280 0.2 1 348 25 34 HIS CA C 54.308 0.2 1 349 25 34 HIS CB C 28.874 0.2 1 350 25 34 HIS CD2 C 121.400 0.2 1 351 25 34 HIS CE1 C 138.600 0.2 1 352 25 34 HIS N N 119.283 0.1 1 353 26 35 GLY H H 7.186 0.02 1 354 26 35 GLY HA2 H 3.547 0.02 2 355 26 35 GLY HA3 H 3.636 0.02 2 356 26 35 GLY C C 174.050 0.2 1 357 26 35 GLY CA C 45.212 0.2 1 358 26 35 GLY N N 107.404 0.1 1 359 27 36 LEU H H 7.778 0.02 1 360 27 36 LEU HA H 4.786 0.02 1 361 27 36 LEU HB2 H 1.897 0.02 2 362 27 36 LEU HB3 H 2.025 0.02 2 363 27 36 LEU HD1 H 1.057 0.02 2 364 27 36 LEU HD2 H 1.137 0.02 2 365 27 36 LEU HG H 1.830 0.02 1 366 27 36 LEU C C 177.576 0.2 1 367 27 36 LEU CA C 55.153 0.2 1 368 27 36 LEU CB C 45.872 0.2 1 369 27 36 LEU CD1 C 26.048 0.2 1 370 27 36 LEU CD2 C 23.857 0.2 1 371 27 36 LEU CG C 28.200 0.2 1 372 27 36 LEU N N 119.946 0.1 1 373 28 37 MET H H 8.475 0.02 1 374 28 37 MET HA H 4.255 0.02 1 375 28 37 MET HB2 H 1.635 0.02 2 376 28 37 MET HB3 H 1.968 0.02 2 377 28 37 MET HE H 2.118 0.02 1 378 28 37 MET HG2 H 2.022 0.02 2 379 28 37 MET HG3 H 2.022 0.02 2 380 28 37 MET C C 176.160 0.2 1 381 28 37 MET CA C 57.814 0.2 1 382 28 37 MET CB C 33.816 0.2 1 383 28 37 MET CE C 17.344 0.2 1 384 28 37 MET CG C 33.597 0.2 1 385 28 37 MET N N 121.129 0.1 1 386 29 38 ALA H H 8.624 0.02 1 387 29 38 ALA HA H 3.976 0.02 1 388 29 38 ALA HB H 1.344 0.02 1 389 29 38 ALA C C 179.400 0.2 1 390 29 38 ALA CA C 54.351 0.2 1 391 29 38 ALA CB C 17.488 0.2 1 392 29 38 ALA N N 122.394 0.1 1 393 30 39 GLN H H 7.219 0.02 1 394 30 39 GLN HA H 3.953 0.02 1 395 30 39 GLN HB2 H 0.929 0.02 2 396 30 39 GLN HB3 H 1.247 0.02 2 397 30 39 GLN HE21 H 7.469 0.02 2 398 30 39 GLN HE22 H 6.745 0.02 2 399 30 39 GLN HG2 H 1.889 0.02 2 400 30 39 GLN HG3 H 1.983 0.02 2 401 30 39 GLN C C 175.786 0.2 1 402 30 39 GLN CA C 56.954 0.2 1 403 30 39 GLN CB C 30.127 0.2 1 404 30 39 GLN CG C 34.372 0.2 1 405 30 39 GLN N N 115.662 0.1 1 406 30 39 GLN NE2 N 112.869 0.1 1 407 31 40 TYR H H 7.975 0.02 1 408 31 40 TYR HA H 5.115 0.02 1 409 31 40 TYR HB2 H 3.094 0.02 2 410 31 40 TYR HB3 H 2.775 0.02 2 411 31 40 TYR HD1 H 7.270 0.02 3 412 31 40 TYR HD2 H 7.270 0.02 3 413 31 40 TYR HE1 H 6.870 0.02 3 414 31 40 TYR HE2 H 6.870 0.02 3 415 31 40 TYR CA C 52.470 0.2 1 416 31 40 TYR CB C 39.422 0.2 1 417 31 40 TYR CD1 C 136.000 0.2 3 418 31 40 TYR CD2 C 136.000 0.2 3 419 31 40 TYR CE1 C 118.500 0.2 3 420 31 40 TYR CE2 C 118.500 0.2 3 421 31 40 TYR N N 120.327 0.1 1 422 32 41 PRO HA H 4.420 0.02 1 423 32 41 PRO HB2 H 2.080 0.02 2 424 32 41 PRO HB3 H 2.470 0.02 2 425 32 41 PRO HD2 H 3.530 0.02 2 426 32 41 PRO HD3 H 3.980 0.02 2 427 32 41 PRO HG2 H 2.030 0.02 2 428 32 41 PRO HG3 H 2.270 0.02 2 429 32 41 PRO C C 179.195 0.2 1 430 32 41 PRO CA C 65.580 0.2 1 431 32 41 PRO CB C 32.700 0.2 1 432 32 41 PRO CD C 49.900 0.2 1 433 32 41 PRO CG C 27.675 0.2 1 434 33 42 THR H H 7.390 0.02 1 435 33 42 THR HA H 5.210 0.02 1 436 33 42 THR HB H 4.353 0.02 1 437 33 42 THR HG2 H 1.127 0.02 1 438 33 42 THR C C 175.183 0.2 1 439 33 42 THR CA C 58.810 0.2 1 440 33 42 THR CB C 72.278 0.2 1 441 33 42 THR CG2 C 21.972 0.2 1 442 33 42 THR N N 107.608 0.1 1 443 34 43 LEU H H 8.901 0.02 1 444 34 43 LEU HA H 4.399 0.02 1 445 34 43 LEU HB2 H 1.576 0.02 2 446 34 43 LEU HB3 H 2.355 0.02 2 447 34 43 LEU HD1 H 1.246 0.02 2 448 34 43 LEU HD2 H 1.290 0.02 2 449 34 43 LEU HG H 2.454 0.02 1 450 34 43 LEU C C 178.237 0.2 1 451 34 43 LEU CA C 57.165 0.2 1 452 34 43 LEU CB C 41.470 0.2 1 453 34 43 LEU CD1 C 25.046 0.2 1 454 34 43 LEU CD2 C 27.117 0.2 1 455 34 43 LEU CG C 25.046 0.2 1 456 34 43 LEU N N 125.266 0.1 1 457 35 44 GLY H H 8.991 0.02 1 458 35 44 GLY HA2 H 2.177 0.02 2 459 35 44 GLY HA3 H 3.091 0.02 2 460 35 44 GLY C C 174.898 0.2 1 461 35 44 GLY CA C 44.665 0.2 1 462 35 44 GLY N N 105.431 0.1 1 463 36 45 GLU H H 7.464 0.02 1 464 36 45 GLU HA H 4.155 0.02 1 465 36 45 GLU HB2 H 2.186 0.02 2 466 36 45 GLU HB3 H 2.570 0.02 2 467 36 45 GLU HG2 H 2.232 0.02 2 468 36 45 GLU HG3 H 2.154 0.02 2 469 36 45 GLU C C 176.120 0.2 1 470 36 45 GLU CA C 55.877 0.2 1 471 36 45 GLU CB C 31.676 0.2 1 472 36 45 GLU CG C 37.850 0.2 1 473 36 45 GLU N N 118.882 0.1 1 474 37 46 VAL H H 7.806 0.02 1 475 37 46 VAL HA H 2.995 0.02 1 476 37 46 VAL HB H 2.410 0.02 1 477 37 46 VAL HG1 H 0.640 0.02 2 478 37 46 VAL HG2 H 1.193 0.02 2 479 37 46 VAL C C 174.681 0.2 1 480 37 46 VAL CA C 60.820 0.2 1 481 37 46 VAL CB C 32.470 0.2 1 482 37 46 VAL CG1 C 20.250 0.2 1 483 37 46 VAL CG2 C 23.300 0.2 1 484 37 46 VAL N N 124.272 0.1 1 485 38 47 PRO HA H 4.230 0.02 1 486 38 47 PRO HB2 H 1.550 0.02 2 487 38 47 PRO HB3 H 2.388 0.02 2 488 38 47 PRO HD2 H 3.650 0.02 2 489 38 47 PRO HD3 H 2.570 0.02 2 490 38 47 PRO HG2 H 2.150 0.02 2 491 38 47 PRO HG3 H 1.880 0.02 2 492 38 47 PRO C C 176.042 0.2 1 493 38 47 PRO CA C 64.300 0.2 1 494 38 47 PRO CB C 32.000 0.2 1 495 38 47 PRO CD C 51.450 0.2 1 496 38 47 PRO CG C 28.200 0.2 1 497 39 48 GLY H H 8.998 0.02 1 498 39 48 GLY HA2 H 3.518 0.02 2 499 39 48 GLY HA3 H 4.419 0.02 2 500 39 48 GLY C C 175.029 0.2 1 501 39 48 GLY CA C 43.890 0.2 1 502 39 48 GLY N N 115.783 0.1 1 503 40 49 PHE H H 8.533 0.02 1 504 40 49 PHE HA H 3.865 0.02 1 505 40 49 PHE HB2 H 3.078 0.02 2 506 40 49 PHE HB3 H 3.555 0.02 2 507 40 49 PHE HD1 H 7.110 0.02 3 508 40 49 PHE HD2 H 7.110 0.02 3 509 40 49 PHE HE1 H 7.507 0.02 3 510 40 49 PHE HE2 H 7.507 0.02 3 511 40 49 PHE HZ H 7.640 0.02 1 512 40 49 PHE C C 174.916 0.2 1 513 40 49 PHE CA C 59.454 0.2 1 514 40 49 PHE CB C 39.744 0.2 1 515 40 49 PHE CD1 C 134.100 0.2 3 516 40 49 PHE CD2 C 134.100 0.2 3 517 40 49 PHE CE1 C 131.490 0.2 3 518 40 49 PHE CE2 C 131.490 0.2 3 519 40 49 PHE CZ C 133.600 0.2 1 520 40 49 PHE N N 125.693 0.1 1 521 41 50 PRO HA H 4.380 0.02 1 522 41 50 PRO HB2 H 2.020 0.02 2 523 41 50 PRO HB3 H 1.836 0.02 2 524 41 50 PRO HD2 H 3.820 0.02 2 525 41 50 PRO HD3 H 3.610 0.02 2 526 41 50 PRO HG2 H 1.254 0.02 2 527 41 50 PRO HG3 H 1.640 0.02 2 528 41 50 PRO C C 176.886 0.2 1 529 41 50 PRO CA C 63.140 0.2 1 530 41 50 PRO CD C 50.500 0.2 1 531 42 51 ASN H H 8.945 0.02 1 532 42 51 ASN HA H 4.817 0.02 1 533 42 51 ASN HB2 H 3.139 0.02 2 534 42 51 ASN HB3 H 3.490 0.02 2 535 42 51 ASN HD21 H 7.850 0.02 2 536 42 51 ASN HD22 H 6.536 0.02 2 537 42 51 ASN C C 175.318 0.2 1 538 42 51 ASN CA C 51.964 0.2 1 539 42 51 ASN CB C 35.520 0.2 1 540 42 51 ASN CG C 175.682 0.2 1 541 42 51 ASN N N 132.290 0.1 1 542 42 51 ASN ND2 N 111.291 0.1 1 543 43 52 VAL H H 8.280 0.02 1 544 43 52 VAL HA H 5.730 0.02 1 545 43 52 VAL HB H 2.138 0.02 1 546 43 52 VAL HG1 H 0.844 0.02 2 547 43 52 VAL HG2 H 0.830 0.02 2 548 43 52 VAL C C 174.810 0.2 1 549 43 52 VAL CA C 57.760 0.2 1 550 43 52 VAL CB C 37.320 0.2 1 551 43 52 VAL CG1 C 19.200 0.2 1 552 43 52 VAL CG2 C 20.800 0.2 1 553 43 52 VAL N N 113.678 0.1 1 554 44 53 GLY H H 7.245 0.02 1 555 44 53 GLY HA2 H 2.680 0.02 2 556 44 53 GLY HA3 H 4.290 0.02 2 557 44 53 GLY C C 172.018 0.2 1 558 44 53 GLY CA C 44.731 0.2 1 559 44 53 GLY N N 103.034 0.1 1 560 45 54 GLY H H 9.265 0.02 1 561 45 54 GLY HA2 H 3.270 0.02 2 562 45 54 GLY HA3 H 4.450 0.02 2 563 45 54 GLY C C 173.578 0.2 1 564 45 54 GLY CA C 44.507 0.2 1 565 45 54 GLY N N 112.522 0.1 1 566 46 55 ILE H H 7.155 0.02 1 567 46 55 ILE HA H 4.273 0.02 1 568 46 55 ILE HB H 0.920 0.02 1 569 46 55 ILE HD1 H 0.368 0.02 1 570 46 55 ILE HG12 H 0.873 0.02 1 571 46 55 ILE HG13 H 0.873 0.02 1 572 46 55 ILE HG2 H 0.602 0.02 1 573 46 55 ILE C C 175.206 0.2 1 574 46 55 ILE CA C 57.449 0.2 1 575 46 55 ILE CB C 37.323 0.2 1 576 46 55 ILE CD1 C 13.871 0.2 1 577 46 55 ILE CG1 C 25.200 0.2 1 578 46 55 ILE CG2 C 17.400 0.2 1 579 46 55 ILE N N 113.399 0.1 1 580 47 56 PRO HA H 3.651 0.02 1 581 47 56 PRO HB2 H 1.422 0.02 2 582 47 56 PRO HB3 H 1.679 0.02 2 583 47 56 PRO HD2 H 1.042 0.02 2 584 47 56 PRO HD3 H 2.127 0.02 2 585 47 56 PRO HG2 H 0.496 0.02 2 586 47 56 PRO HG3 H 0.800 0.02 2 587 47 56 PRO C C 178.500 0.2 1 588 47 56 PRO CA C 65.226 0.2 1 589 47 56 PRO CB C 31.045 0.2 1 590 47 56 PRO CD C 48.876 0.2 1 591 47 56 PRO CG C 27.294 0.2 1 592 48 57 ASP H H 6.835 0.02 1 593 48 57 ASP HA H 4.245 0.02 1 594 48 57 ASP HB2 H 1.990 0.02 2 595 48 57 ASP HB3 H 2.787 0.02 2 596 48 57 ASP C C 174.861 0.2 1 597 48 57 ASP CA C 56.074 0.2 1 598 48 57 ASP CB C 40.663 0.2 1 599 48 57 ASP N N 113.506 0.1 1 600 49 58 ILE H H 6.550 0.02 1 601 49 58 ILE HA H 4.240 0.02 1 602 49 58 ILE HB H 1.773 0.02 1 603 49 58 ILE HD1 H 0.808 0.02 1 604 49 58 ILE HG12 H 1.405 0.02 1 605 49 58 ILE HG13 H 1.060 0.02 1 606 49 58 ILE HG2 H 0.660 0.02 1 607 49 58 ILE C C 174.663 0.2 1 608 49 58 ILE CA C 60.934 0.2 1 609 49 58 ILE CB C 37.972 0.2 1 610 49 58 ILE CD1 C 14.692 0.2 1 611 49 58 ILE CG1 C 26.700 0.2 1 612 49 58 ILE CG2 C 16.846 0.2 1 613 49 58 ILE N N 119.398 0.1 1 614 50 59 ALA H H 8.606 0.02 1 615 50 59 ALA HA H 4.439 0.02 1 616 50 59 ALA HB H 1.414 0.02 1 617 50 59 ALA C C 177.259 0.2 1 618 50 59 ALA CA C 52.080 0.2 1 619 50 59 ALA CB C 19.180 0.2 1 620 50 59 ALA N N 131.458 0.1 1 621 51 60 GLY H H 7.241 0.02 1 622 51 60 GLY HA2 H 3.984 0.02 2 623 51 60 GLY HA3 H 4.167 0.02 2 624 51 60 GLY C C 171.173 0.2 1 625 51 60 GLY CA C 44.514 0.2 1 626 51 60 GLY N N 105.686 0.1 1 627 52 61 TRP H H 8.618 0.02 1 628 52 61 TRP HA H 4.651 0.02 1 629 52 61 TRP HB2 H 3.253 0.02 2 630 52 61 TRP HB3 H 3.471 0.02 2 631 52 61 TRP HD1 H 7.690 0.02 1 632 52 61 TRP HE1 H 9.820 0.02 4 633 52 61 TRP HE3 H 7.630 0.02 4 634 52 61 TRP HH2 H 7.280 0.02 1 635 52 61 TRP HZ2 H 7.330 0.02 4 636 52 61 TRP HZ3 H 7.260 0.02 4 637 52 61 TRP C C 177.692 0.2 1 638 52 61 TRP CA C 59.063 0.2 1 639 52 61 TRP CB C 28.421 0.2 1 640 52 61 TRP CD1 C 128.800 0.2 4 641 52 61 TRP CE3 C 122.100 0.2 4 642 52 61 TRP CH2 C 125.500 0.2 1 643 52 61 TRP CZ2 C 115.100 0.2 4 644 52 61 TRP CZ3 C 123.200 0.2 4 645 52 61 TRP N N 121.531 0.1 1 646 52 61 TRP NE1 N 131.200 0.1 1 647 53 62 ASP H H 8.144 0.02 1 648 53 62 ASP HA H 3.980 0.02 1 649 53 62 ASP HB2 H 0.032 0.02 2 650 53 62 ASP HB3 H 2.300 0.02 2 651 53 62 ASP C C 175.092 0.2 1 652 53 62 ASP CA C 54.856 0.2 1 653 53 62 ASP CB C 39.708 0.2 1 654 53 62 ASP N N 126.186 0.1 1 655 54 63 SER H H 6.840 0.02 1 656 54 63 SER HA H 4.458 0.02 1 657 54 63 SER HB2 H 3.865 0.02 2 658 54 63 SER HB3 H 4.193 0.02 2 659 54 63 SER CA C 55.879 0.2 1 660 54 63 SER CB C 65.280 0.2 1 661 54 63 SER N N 111.457 0.1 1 662 55 64 PRO HA H 4.400 0.02 1 663 55 64 PRO HB2 H 1.890 0.02 2 664 55 64 PRO HB3 H 1.890 0.02 2 665 55 64 PRO HD2 H 3.810 0.02 2 666 55 64 PRO HD3 H 3.910 0.02 2 667 55 64 PRO HG2 H 2.043 0.02 2 668 55 64 PRO HG3 H 1.770 0.02 2 669 55 64 PRO C C 177.376 0.2 1 670 55 64 PRO CA C 63.150 0.2 1 671 55 64 PRO CD C 51.200 0.2 1 672 55 64 PRO CG C 27.600 0.2 1 673 56 65 SER H H 8.247 0.02 1 674 56 65 SER HA H 4.676 0.02 1 675 56 65 SER HB2 H 3.660 0.02 2 676 56 65 SER HB3 H 3.904 0.02 2 677 56 65 SER C C 176.244 0.2 1 678 56 65 SER CA C 58.791 0.2 1 679 56 65 SER CB C 62.600 0.2 1 680 56 65 SER N N 113.543 0.1 1 681 57 66 CYS H H 8.445 0.02 1 682 57 66 CYS HA H 4.200 0.02 1 683 57 66 CYS HB2 H 2.753 0.02 2 684 57 66 CYS HB3 H 3.312 0.02 2 685 57 66 CYS C C 175.750 0.2 1 686 57 66 CYS CA C 60.170 0.2 1 687 57 66 CYS CB C 41.385 0.2 1 688 57 66 CYS N N 126.193 0.1 1 689 58 67 GLY H H 8.936 0.02 1 690 58 67 GLY HA2 H 3.675 0.02 2 691 58 67 GLY HA3 H 4.692 0.02 2 692 58 67 GLY C C 174.747 0.2 1 693 58 67 GLY CA C 45.627 0.2 1 694 58 67 GLY N N 111.911 0.1 1 695 59 68 THR H H 7.715 0.02 1 696 59 68 THR HA H 4.374 0.02 1 697 59 68 THR HB H 4.478 0.02 1 698 59 68 THR HG2 H 1.463 0.02 1 699 59 68 THR C C 172.556 0.2 1 700 59 68 THR CA C 62.260 0.2 1 701 59 68 THR CB C 71.166 0.2 1 702 59 68 THR CG2 C 23.054 0.2 1 703 59 68 THR N N 111.395 0.1 1 704 60 69 CYS H H 9.557 0.02 1 705 60 69 CYS HA H 5.523 0.02 1 706 60 69 CYS HB2 H 2.728 0.02 2 707 60 69 CYS HB3 H 3.059 0.02 2 708 60 69 CYS C C 172.254 0.2 1 709 60 69 CYS CA C 54.697 0.2 1 710 60 69 CYS CB C 44.172 0.2 1 711 60 69 CYS N N 123.127 0.1 1 712 61 70 TRP H H 9.366 0.02 1 713 61 70 TRP HA H 5.026 0.02 1 714 61 70 TRP HB2 H 3.030 0.02 2 715 61 70 TRP HB3 H 3.220 0.02 2 716 61 70 TRP HD1 H 7.390 0.02 1 717 61 70 TRP HE1 H 11.060 0.02 4 718 61 70 TRP HE3 H 7.620 0.02 4 719 61 70 TRP HH2 H 7.350 0.02 1 720 61 70 TRP HZ2 H 7.390 0.02 4 721 61 70 TRP HZ3 H 7.310 0.02 4 722 61 70 TRP C C 175.076 0.2 1 723 61 70 TRP CA C 56.270 0.2 1 724 61 70 TRP CB C 31.510 0.2 1 725 61 70 TRP CD1 C 128.100 0.2 4 726 61 70 TRP CE3 C 120.200 0.2 4 727 61 70 TRP CH2 C 126.500 0.2 1 728 61 70 TRP CZ2 C 114.700 0.2 4 729 61 70 TRP CZ3 C 123.400 0.2 4 730 61 70 TRP N N 130.835 0.1 1 731 61 70 TRP NE1 N 134.700 0.1 1 732 62 71 LYS H H 9.682 0.02 1 733 62 71 LYS HA H 4.745 0.02 1 734 62 71 LYS HB2 H 1.655 0.02 2 735 62 71 LYS HB3 H 1.940 0.02 2 736 62 71 LYS HD2 H 1.545 0.02 2 737 62 71 LYS HD3 H 1.494 0.02 2 738 62 71 LYS HE2 H 2.660 0.02 2 739 62 71 LYS HE3 H 2.660 0.02 2 740 62 71 LYS HG2 H 0.560 0.02 2 741 62 71 LYS HG3 H 0.852 0.02 2 742 62 71 LYS C C 176.287 0.2 1 743 62 71 LYS CA C 55.652 0.2 1 744 62 71 LYS CB C 34.250 0.2 1 745 62 71 LYS CD C 29.082 0.2 1 746 62 71 LYS CE C 41.580 0.2 1 747 62 71 LYS CG C 25.070 0.2 1 748 62 71 LYS N N 126.920 0.1 1 749 63 72 VAL H H 9.003 0.02 1 750 63 72 VAL HA H 4.620 0.02 1 751 63 72 VAL HB H 1.562 0.02 1 752 63 72 VAL HG1 H 0.307 0.02 2 753 63 72 VAL HG2 H 0.052 0.02 2 754 63 72 VAL C C 174.674 0.2 1 755 63 72 VAL CA C 61.109 0.2 1 756 63 72 VAL CB C 33.170 0.2 1 757 63 72 VAL CG1 C 20.792 0.2 1 758 63 72 VAL CG2 C 20.548 0.2 1 759 63 72 VAL N N 132.952 0.1 1 760 64 73 THR H H 8.799 0.02 1 761 64 73 THR HA H 5.120 0.02 1 762 64 73 THR HB H 3.766 0.02 1 763 64 73 THR HG2 H 1.156 0.02 1 764 64 73 THR C C 175.514 0.2 1 765 64 73 THR CA C 61.160 0.2 1 766 64 73 THR CB C 71.312 0.2 1 767 64 73 THR CG2 C 21.050 0.2 1 768 64 73 THR N N 123.580 0.1 1 769 65 74 ILE H H 8.335 0.02 1 770 65 74 ILE HA H 4.688 0.02 1 771 65 74 ILE HB H 2.190 0.02 1 772 65 74 ILE HD1 H 0.879 0.02 1 773 65 74 ILE HG12 H 1.500 0.02 1 774 65 74 ILE HG13 H 1.150 0.02 1 775 65 74 ILE HG2 H 0.784 0.02 1 776 65 74 ILE C C 175.824 0.2 1 777 65 74 ILE CA C 59.724 0.2 1 778 65 74 ILE CB C 36.770 0.2 1 779 65 74 ILE CD1 C 14.715 0.2 1 780 65 74 ILE CG1 C 26.120 0.2 1 781 65 74 ILE CG2 C 18.529 0.2 1 782 65 74 ILE N N 122.992 0.1 1 783 66 75 PRO HA H 4.287 0.02 1 784 66 75 PRO HB2 H 1.931 0.02 2 785 66 75 PRO HB3 H 2.452 0.02 2 786 66 75 PRO HD2 H 3.680 0.02 2 787 66 75 PRO HD3 H 3.770 0.02 2 788 66 75 PRO HG2 H 2.280 0.02 2 789 66 75 PRO HG3 H 2.140 0.02 2 790 66 75 PRO C C 177.513 0.2 1 791 66 75 PRO CA C 66.400 0.2 1 792 66 75 PRO CB C 31.600 0.2 1 793 66 75 PRO CD C 51.600 0.2 1 794 66 75 PRO CG C 28.200 0.2 1 795 67 76 ASN H H 8.147 0.02 1 796 67 76 ASN HA H 4.495 0.02 1 797 67 76 ASN HB2 H 2.877 0.02 2 798 67 76 ASN HB3 H 3.195 0.02 2 799 67 76 ASN HD21 H 7.333 0.02 2 800 67 76 ASN HD22 H 6.432 0.02 2 801 67 76 ASN C C 176.724 0.2 1 802 67 76 ASN CA C 53.333 0.2 1 803 67 76 ASN CB C 36.778 0.2 1 804 67 76 ASN CG C 175.125 0.2 1 805 67 76 ASN N N 115.543 0.1 1 806 67 76 ASN ND2 N 109.207 0.1 1 807 68 77 GLY H H 8.701 0.02 1 808 68 77 GLY HA2 H 4.286 0.02 2 809 68 77 GLY HA3 H 3.613 0.02 2 810 68 77 GLY C C 174.652 0.2 1 811 68 77 GLY CA C 44.580 0.2 1 812 68 77 GLY N N 110.760 0.1 1 813 69 78 ASN H H 8.363 0.02 1 814 69 78 ASN HA H 4.630 0.02 1 815 69 78 ASN HB2 H 2.870 0.02 2 816 69 78 ASN HB3 H 2.870 0.02 2 817 69 78 ASN HD21 H 7.739 0.02 2 818 69 78 ASN HD22 H 6.849 0.02 2 819 69 78 ASN C C 173.763 0.2 1 820 69 78 ASN CA C 53.405 0.2 1 821 69 78 ASN CB C 38.214 0.2 1 822 69 78 ASN CG C 175.174 0.2 1 823 69 78 ASN N N 124.237 0.1 1 824 69 78 ASN ND2 N 112.084 0.1 1 825 70 79 SER H H 7.968 0.02 1 826 70 79 SER HA H 5.745 0.02 1 827 70 79 SER HB2 H 3.300 0.02 2 828 70 79 SER HB3 H 3.417 0.02 2 829 70 79 SER C C 173.075 0.2 1 830 70 79 SER CA C 56.364 0.2 1 831 70 79 SER CB C 67.495 0.2 1 832 70 79 SER N N 114.542 0.1 1 833 71 80 ILE H H 8.375 0.02 1 834 71 80 ILE HA H 4.247 0.02 1 835 71 80 ILE HB H 1.634 0.02 1 836 71 80 ILE HD1 H 0.801 0.02 1 837 71 80 ILE HG12 H 1.159 0.02 1 838 71 80 ILE HG13 H 1.021 0.02 1 839 71 80 ILE HG2 H 0.676 0.02 1 840 71 80 ILE C C 171.810 0.2 1 841 71 80 ILE CA C 60.173 0.2 1 842 71 80 ILE CB C 42.260 0.2 1 843 71 80 ILE CD1 C 15.633 0.2 1 844 71 80 ILE CG1 C 28.251 0.2 1 845 71 80 ILE CG2 C 16.792 0.2 1 846 71 80 ILE N N 120.742 0.1 1 847 72 81 PHE H H 8.178 0.02 1 848 72 81 PHE HA H 5.691 0.02 1 849 72 81 PHE HB2 H 2.910 0.02 2 850 72 81 PHE HB3 H 3.125 0.02 2 851 72 81 PHE HD1 H 7.199 0.02 3 852 72 81 PHE HD2 H 7.199 0.02 3 853 72 81 PHE HE1 H 7.265 0.02 3 854 72 81 PHE HE2 H 7.265 0.02 3 855 72 81 PHE C C 175.490 0.2 1 856 72 81 PHE CA C 56.480 0.2 1 857 72 81 PHE CB C 39.490 0.2 1 858 72 81 PHE CD1 C 133.100 0.2 3 859 72 81 PHE CD2 C 133.100 0.2 3 860 72 81 PHE N N 123.920 0.1 1 861 73 82 ILE H H 9.629 0.02 1 862 73 82 ILE HA H 4.444 0.02 1 863 73 82 ILE HB H 1.845 0.02 1 864 73 82 ILE HD1 H 0.531 0.02 1 865 73 82 ILE HG12 H 1.391 0.02 1 866 73 82 ILE HG13 H 1.039 0.02 1 867 73 82 ILE HG2 H 0.610 0.02 1 868 73 82 ILE C C 174.774 0.2 1 869 73 82 ILE CA C 56.226 0.2 1 870 73 82 ILE CB C 40.700 0.2 1 871 73 82 ILE CD1 C 10.199 0.2 1 872 73 82 ILE CG1 C 26.750 0.2 1 873 73 82 ILE CG2 C 17.300 0.2 1 874 73 82 ILE N N 124.189 0.1 1 875 74 83 ARG H H 8.991 0.02 1 876 74 83 ARG HA H 5.620 0.02 1 877 74 83 ARG HB2 H 1.670 0.02 2 878 74 83 ARG HB3 H 1.910 0.02 2 879 74 83 ARG HD2 H 2.837 0.02 2 880 74 83 ARG HD3 H 3.015 0.02 2 881 74 83 ARG HE H 6.943 0.02 1 882 74 83 ARG HG2 H 1.396 0.02 2 883 74 83 ARG HG3 H 1.588 0.02 2 884 74 83 ARG C C 176.842 0.2 1 885 74 83 ARG CA C 54.640 0.2 1 886 74 83 ARG CB C 32.600 0.2 1 887 74 83 ARG CD C 45.046 0.2 1 888 74 83 ARG CG C 27.977 0.2 1 889 74 83 ARG N N 130.036 0.1 1 890 75 84 GLY H H 9.764 0.02 1 891 75 84 GLY HA2 H 3.401 0.02 2 892 75 84 GLY HA3 H 4.594 0.02 2 893 75 84 GLY C C 174.386 0.2 1 894 75 84 GLY CA C 47.500 0.2 1 895 75 84 GLY N N 114.595 0.1 1 896 76 85 VAL H H 8.542 0.02 1 897 76 85 VAL HA H 4.722 0.02 1 898 76 85 VAL HB H 2.520 0.02 1 899 76 85 VAL HG1 H 0.672 0.02 2 900 76 85 VAL HG2 H 0.865 0.02 2 901 76 85 VAL C C 172.405 0.2 1 902 76 85 VAL CA C 60.080 0.2 1 903 76 85 VAL CB C 34.300 0.2 1 904 76 85 VAL CG1 C 16.830 0.2 1 905 76 85 VAL CG2 C 20.350 0.2 1 906 76 85 VAL N N 116.330 0.1 1 907 77 86 ASP H H 7.498 0.02 1 908 77 86 ASP HA H 5.245 0.02 1 909 77 86 ASP HB2 H 2.680 0.02 2 910 77 86 ASP HB3 H 2.430 0.02 2 911 77 86 ASP C C 174.154 0.2 1 912 77 86 ASP CA C 51.500 0.2 1 913 77 86 ASP CB C 44.540 0.2 1 914 77 86 ASP N N 117.246 0.1 1 915 78 87 SER H H 8.079 0.02 1 916 78 87 SER HA H 4.851 0.02 1 917 78 87 SER HB2 H 3.719 0.02 2 918 78 87 SER C C 176.305 0.2 1 919 78 87 SER CA C 57.276 0.2 1 920 78 87 SER CB C 63.675 0.2 1 921 78 87 SER N N 118.575 0.1 1 922 79 88 GLY H H 8.073 0.02 1 923 79 88 GLY HA2 H 3.813 0.02 2 924 79 88 GLY HA3 H 3.525 0.02 2 925 79 88 GLY C C 173.600 0.2 1 926 79 88 GLY CA C 44.220 0.2 1 927 79 88 GLY N N 117.152 0.1 1 928 80 89 ARG H H 8.663 0.02 1 929 80 89 ARG HA H 3.869 0.02 1 930 80 89 ARG HB2 H 1.460 0.02 2 931 80 89 ARG HB3 H 1.826 0.02 2 932 80 89 ARG HD2 H 3.190 0.02 2 933 80 89 ARG HD3 H 3.190 0.02 2 934 80 89 ARG HG2 H 1.527 0.02 2 935 80 89 ARG HG3 H 1.527 0.02 2 936 80 89 ARG C C 177.113 0.2 1 937 80 89 ARG CA C 56.340 0.2 1 938 80 89 ARG CB C 27.315 0.2 1 939 80 89 ARG CD C 43.221 0.2 1 940 80 89 ARG N N 121.717 0.1 1 941 81 90 GLY H H 8.487 0.02 1 942 81 90 GLY HA2 H 4.220 0.02 2 943 81 90 GLY HA3 H 3.550 0.02 2 944 81 90 GLY C C 173.990 0.2 1 945 81 90 GLY CA C 44.640 0.2 1 946 81 90 GLY N N 106.235 0.1 1 947 82 91 GLY H H 7.115 0.02 1 948 82 91 GLY HA2 H 3.724 0.02 2 949 82 91 GLY HA3 H 4.164 0.02 2 950 82 91 GLY C C 170.962 0.2 1 951 82 91 GLY CA C 44.100 0.2 1 952 82 91 GLY N N 109.529 0.1 1 953 83 92 PHE H H 8.261 0.02 1 954 83 92 PHE HA H 4.931 0.02 1 955 83 92 PHE HB2 H 2.830 0.02 2 956 83 92 PHE HB3 H 2.630 0.02 2 957 83 92 PHE HD1 H 6.815 0.02 3 958 83 92 PHE HD2 H 6.815 0.02 3 959 83 92 PHE HE1 H 6.400 0.02 3 960 83 92 PHE HE2 H 6.400 0.02 3 961 83 92 PHE HZ H 6.943 0.02 1 962 83 92 PHE C C 176.087 0.2 1 963 83 92 PHE CA C 56.904 0.2 1 964 83 92 PHE CB C 41.890 0.2 1 965 83 92 PHE CD1 C 131.900 0.2 3 966 83 92 PHE CD2 C 131.900 0.2 3 967 83 92 PHE CE1 C 131.700 0.2 3 968 83 92 PHE CE2 C 131.700 0.2 3 969 83 92 PHE CZ C 129.615 0.2 1 970 83 92 PHE N N 115.430 0.1 1 971 84 93 ASN H H 8.544 0.02 1 972 84 93 ASN HA H 5.370 0.02 1 973 84 93 ASN HB2 H 2.963 0.02 2 974 84 93 ASN HB3 H 2.638 0.02 2 975 84 93 ASN HD21 H 7.681 0.02 2 976 84 93 ASN HD22 H 6.953 0.02 2 977 84 93 ASN C C 174.900 0.2 1 978 84 93 ASN CA C 52.000 0.2 1 979 84 93 ASN CB C 40.187 0.2 1 980 84 93 ASN CG C 175.140 0.2 1 981 84 93 ASN N N 127.404 0.1 1 982 84 93 ASN ND2 N 114.176 0.1 1 983 85 94 VAL H H 8.990 0.02 1 984 85 94 VAL HA H 5.323 0.02 1 985 85 94 VAL HB H 2.509 0.02 1 986 85 94 VAL HG1 H 0.947 0.02 2 987 85 94 VAL HG2 H 1.222 0.02 2 988 85 94 VAL C C 174.744 0.2 1 989 85 94 VAL CA C 59.150 0.2 1 990 85 94 VAL CB C 36.553 0.2 1 991 85 94 VAL CG1 C 21.999 0.2 1 992 85 94 VAL CG2 C 18.293 0.2 1 993 85 94 VAL N N 115.038 0.1 1 994 86 95 ASN H H 7.786 0.02 1 995 86 95 ASN HA H 5.078 0.02 1 996 86 95 ASN HB2 H 3.170 0.02 2 997 86 95 ASN HB3 H 3.414 0.02 2 998 86 95 ASN HD21 H 8.558 0.02 2 999 86 95 ASN HD22 H 7.808 0.02 2 1000 86 95 ASN CA C 52.486 0.2 1 1001 86 95 ASN CB C 41.000 0.2 1 1002 86 95 ASN N N 121.560 0.1 1 1003 86 95 ASN ND2 N 118.622 0.1 1 1004 87 96 PRO HA H 4.110 0.02 1 1005 87 96 PRO HB2 H 2.140 0.02 2 1006 87 96 PRO HB3 H 2.140 0.02 2 1007 87 96 PRO HD2 H 4.170 0.02 2 1008 87 96 PRO HD3 H 3.910 0.02 2 1009 87 96 PRO HG2 H 1.890 0.02 2 1010 87 96 PRO HG3 H 2.330 0.02 2 1011 87 96 PRO C C 178.574 0.2 1 1012 87 96 PRO CA C 66.127 0.2 1 1013 87 96 PRO CB C 32.375 0.2 1 1014 87 96 PRO CD C 51.100 0.2 1 1015 87 96 PRO CG C 28.200 0.2 1 1016 88 97 THR H H 8.612 0.02 1 1017 88 97 THR HA H 4.005 0.02 1 1018 88 97 THR HB H 4.393 0.02 1 1019 88 97 THR HG2 H 1.233 0.02 1 1020 88 97 THR C C 176.812 0.2 1 1021 88 97 THR CA C 66.674 0.2 1 1022 88 97 THR CB C 67.800 0.2 1 1023 88 97 THR CG2 C 22.000 0.2 1 1024 88 97 THR N N 119.959 0.1 1 1025 89 98 ALA H H 7.872 0.02 1 1026 89 98 ALA HA H 3.995 0.02 1 1027 89 98 ALA HB H 1.584 0.02 1 1028 89 98 ALA C C 178.559 0.2 1 1029 89 98 ALA CA C 55.125 0.2 1 1030 89 98 ALA CB C 18.450 0.2 1 1031 89 98 ALA N N 127.807 0.1 1 1032 90 99 PHE H H 8.143 0.02 1 1033 90 99 PHE HA H 3.650 0.02 1 1034 90 99 PHE HB2 H 3.150 0.02 2 1035 90 99 PHE HB3 H 2.893 0.02 2 1036 90 99 PHE HD1 H 6.860 0.02 3 1037 90 99 PHE HD2 H 6.860 0.02 3 1038 90 99 PHE HE1 H 7.503 0.02 3 1039 90 99 PHE HE2 H 7.503 0.02 3 1040 90 99 PHE HZ H 7.230 0.02 1 1041 90 99 PHE C C 176.863 0.2 1 1042 90 99 PHE CA C 62.390 0.2 1 1043 90 99 PHE CB C 40.370 0.2 1 1044 90 99 PHE CD1 C 132.700 0.2 3 1045 90 99 PHE CD2 C 132.700 0.2 3 1046 90 99 PHE CE1 C 132.400 0.2 3 1047 90 99 PHE CE2 C 132.400 0.2 3 1048 90 99 PHE CZ C 130.990 0.2 1 1049 90 99 PHE N N 118.208 0.1 1 1050 91 100 THR H H 8.433 0.02 1 1051 91 100 THR HA H 3.562 0.02 1 1052 91 100 THR HB H 4.276 0.02 1 1053 91 100 THR HG2 H 1.155 0.02 1 1054 91 100 THR C C 176.972 0.2 1 1055 91 100 THR CA C 67.152 0.2 1 1056 91 100 THR CB C 68.244 0.2 1 1057 91 100 THR CG2 C 21.326 0.2 1 1058 91 100 THR N N 116.831 0.1 1 1059 92 101 LYS H H 7.943 0.02 1 1060 92 101 LYS HA H 3.930 0.02 1 1061 92 101 LYS HB2 H 1.915 0.02 2 1062 92 101 LYS HB3 H 1.915 0.02 2 1063 92 101 LYS HD2 H 1.745 0.02 2 1064 92 101 LYS HD3 H 1.745 0.02 2 1065 92 101 LYS HE2 H 2.950 0.02 2 1066 92 101 LYS HE3 H 2.950 0.02 2 1067 92 101 LYS HG2 H 1.503 0.02 2 1068 92 101 LYS HG3 H 1.503 0.02 2 1069 92 101 LYS C C 177.936 0.2 1 1070 92 101 LYS CA C 58.908 0.2 1 1071 92 101 LYS CB C 31.860 0.2 1 1072 92 101 LYS CD C 28.971 0.2 1 1073 92 101 LYS CE C 42.000 0.2 1 1074 92 101 LYS CG C 24.935 0.2 1 1075 92 101 LYS N N 124.719 0.1 1 1076 93 102 LEU H H 7.507 0.02 1 1077 93 102 LEU HA H 3.979 0.02 1 1078 93 102 LEU HB2 H 1.250 0.02 2 1079 93 102 LEU HB3 H 1.640 0.02 2 1080 93 102 LEU HD1 H 0.629 0.02 2 1081 93 102 LEU HD2 H 0.538 0.02 2 1082 93 102 LEU HG H 1.203 0.02 1 1083 93 102 LEU C C 176.368 0.2 1 1084 93 102 LEU CA C 57.190 0.2 1 1085 93 102 LEU CB C 42.260 0.2 1 1086 93 102 LEU CD1 C 21.580 0.2 1 1087 93 102 LEU CD2 C 26.021 0.2 1 1088 93 102 LEU CG C 26.380 0.2 1 1089 93 102 LEU N N 119.802 0.1 1 1090 94 103 VAL H H 8.274 0.02 1 1091 94 103 VAL HA H 3.640 0.02 1 1092 94 103 VAL HB H 1.574 0.02 1 1093 94 103 VAL HG1 H 0.738 0.02 2 1094 94 103 VAL HG2 H 0.161 0.02 2 1095 94 103 VAL C C 177.340 0.2 1 1096 94 103 VAL CA C 63.490 0.2 1 1097 94 103 VAL CB C 33.400 0.2 1 1098 94 103 VAL CG1 C 21.970 0.2 1 1099 94 103 VAL CG2 C 21.490 0.2 1 1100 94 103 VAL N N 115.418 0.1 1 1101 95 104 GLY H H 8.117 0.02 1 1102 95 104 GLY HA2 H 4.467 0.02 2 1103 95 104 GLY HA3 H 3.703 0.02 2 1104 95 104 GLY C C 174.024 0.2 1 1105 95 104 GLY CA C 45.387 0.2 1 1106 95 104 GLY N N 111.672 0.1 1 1107 96 105 SER H H 7.410 0.02 1 1108 96 105 SER HA H 4.731 0.02 1 1109 96 105 SER HB2 H 3.816 0.02 2 1110 96 105 SER HB3 H 4.153 0.02 2 1111 96 105 SER C C 174.565 0.2 1 1112 96 105 SER CA C 57.160 0.2 1 1113 96 105 SER CB C 63.880 0.2 1 1114 96 105 SER N N 112.905 0.1 1 1115 97 106 THR H H 8.494 0.02 1 1116 97 106 THR HA H 4.370 0.02 1 1117 97 106 THR HB H 4.099 0.02 1 1118 97 106 THR HG2 H 0.785 0.02 1 1119 97 106 THR C C 176.196 0.2 1 1120 97 106 THR CA C 62.200 0.2 1 1121 97 106 THR CB C 68.440 0.2 1 1122 97 106 THR CG2 C 21.070 0.2 1 1123 97 106 THR N N 114.347 0.1 1 1124 98 107 GLU H H 8.533 0.02 1 1125 98 107 GLU HA H 4.120 0.02 1 1126 98 107 GLU HB2 H 1.998 0.02 2 1127 98 107 GLU HB3 H 2.074 0.02 2 1128 98 107 GLU HG2 H 2.301 0.02 2 1129 98 107 GLU HG3 H 2.301 0.02 2 1130 98 107 GLU C C 177.215 0.2 1 1131 98 107 GLU CA C 58.454 0.2 1 1132 98 107 GLU CB C 29.523 0.2 1 1133 98 107 GLU CG C 35.975 0.2 1 1134 98 107 GLU N N 124.994 0.1 1 1135 99 108 ALA H H 8.106 0.02 1 1136 99 108 ALA HA H 4.370 0.02 1 1137 99 108 ALA HB H 1.521 0.02 1 1138 99 108 ALA C C 179.269 0.2 1 1139 99 108 ALA CA C 52.822 0.2 1 1140 99 108 ALA CB C 19.533 0.2 1 1141 99 108 ALA N N 122.490 0.1 1 1142 100 109 GLY H H 8.061 0.02 1 1143 100 109 GLY HA2 H 4.120 0.02 2 1144 100 109 GLY HA3 H 3.814 0.02 2 1145 100 109 GLY C C 172.641 0.2 1 1146 100 109 GLY CA C 46.477 0.2 1 1147 100 109 GLY N N 107.455 0.1 1 1148 101 110 ARG H H 8.035 0.02 1 1149 101 110 ARG HA H 5.245 0.02 1 1150 101 110 ARG HB2 H 1.753 0.02 2 1151 101 110 ARG HB3 H 1.823 0.02 2 1152 101 110 ARG HD2 H 3.170 0.02 2 1153 101 110 ARG HD3 H 3.170 0.02 2 1154 101 110 ARG HE H 7.240 0.02 1 1155 101 110 ARG HG2 H 1.424 0.02 2 1156 101 110 ARG HG3 H 1.424 0.02 2 1157 101 110 ARG C C 175.237 0.2 1 1158 101 110 ARG CA C 55.082 0.2 1 1159 101 110 ARG CB C 33.190 0.2 1 1160 101 110 ARG CD C 43.157 0.2 1 1161 101 110 ARG CG C 27.270 0.2 1 1162 101 110 ARG N N 121.118 0.1 1 1163 101 110 ARG NE N 120.191 0.1 1 1164 102 111 VAL H H 9.060 0.02 1 1165 102 111 VAL HA H 4.370 0.02 1 1166 102 111 VAL HB H 1.929 0.02 1 1167 102 111 VAL HG1 H 1.070 0.02 2 1168 102 111 VAL HG2 H 0.940 0.02 2 1169 102 111 VAL C C 174.871 0.2 1 1170 102 111 VAL CA C 61.758 0.2 1 1171 102 111 VAL CB C 33.907 0.2 1 1172 102 111 VAL CG1 C 21.700 0.2 1 1173 102 111 VAL CG2 C 22.100 0.2 1 1174 102 111 VAL N N 126.326 0.1 1 1175 103 112 ASP H H 8.560 0.02 1 1176 103 112 ASP HA H 4.893 0.02 1 1177 103 112 ASP HB2 H 2.550 0.02 2 1178 103 112 ASP HB3 H 2.774 0.02 2 1179 103 112 ASP C C 175.475 0.2 1 1180 103 112 ASP CA C 54.000 0.2 1 1181 103 112 ASP CB C 42.929 0.2 1 1182 103 112 ASP N N 127.646 0.1 1 1183 104 113 ASN H H 8.509 0.02 1 1184 104 113 ASN HA H 4.408 0.02 1 1185 104 113 ASN HB2 H 2.850 0.02 2 1186 104 113 ASN HB3 H 3.032 0.02 2 1187 104 113 ASN HD21 H 7.598 0.02 2 1188 104 113 ASN HD22 H 6.936 0.02 2 1189 104 113 ASN C C 174.418 0.2 1 1190 104 113 ASN CA C 54.216 0.2 1 1191 104 113 ASN CB C 37.068 0.2 1 1192 104 113 ASN CG C 176.982 0.2 1 1193 104 113 ASN N N 115.779 0.1 1 1194 104 113 ASN ND2 N 114.961 0.1 1 1195 105 114 VAL H H 8.852 0.02 1 1196 105 114 VAL HA H 4.370 0.02 1 1197 105 114 VAL HB H 2.105 0.02 1 1198 105 114 VAL HG1 H 0.789 0.02 2 1199 105 114 VAL HG2 H 0.764 0.02 2 1200 105 114 VAL C C 175.651 0.2 1 1201 105 114 VAL CA C 61.460 0.2 1 1202 105 114 VAL CB C 32.260 0.2 1 1203 105 114 VAL CG1 C 23.489 0.2 1 1204 105 114 VAL CG2 C 20.800 0.2 1 1205 105 114 VAL N N 116.588 0.1 1 1206 106 115 ASN H H 8.534 0.02 1 1207 106 115 ASN HA H 5.370 0.02 1 1208 106 115 ASN HB2 H 2.636 0.02 2 1209 106 115 ASN HB3 H 2.796 0.02 2 1210 106 115 ASN HD21 H 7.600 0.02 2 1211 106 115 ASN HD22 H 6.919 0.02 2 1212 106 115 ASN C C 174.378 0.2 1 1213 106 115 ASN CA C 52.029 0.2 1 1214 106 115 ASN CB C 41.577 0.2 1 1215 106 115 ASN CG C 176.364 0.2 1 1216 106 115 ASN N N 122.627 0.1 1 1217 106 115 ASN ND2 N 113.644 0.1 1 1218 107 116 TYR H H 8.586 0.02 1 1219 107 116 TYR HA H 6.121 0.02 1 1220 107 116 TYR HB2 H 2.941 0.02 2 1221 107 116 TYR HB3 H 3.111 0.02 2 1222 107 116 TYR HD1 H 7.300 0.02 3 1223 107 116 TYR HD2 H 7.271 0.02 3 1224 107 116 TYR HE1 H 6.870 0.02 3 1225 107 116 TYR HE2 H 6.870 0.02 3 1226 107 116 TYR C C 173.588 0.2 1 1227 107 116 TYR CA C 55.484 0.2 1 1228 107 116 TYR CB C 42.020 0.2 1 1229 107 116 TYR CD1 C 134.500 0.2 3 1230 107 116 TYR CE1 C 118.928 0.2 3 1231 107 116 TYR CE2 C 118.928 0.2 3 1232 107 116 TYR N N 119.691 0.1 1 1233 108 117 VAL H H 8.461 0.02 1 1234 108 117 VAL HA H 4.632 0.02 1 1235 108 117 VAL HB H 2.192 0.02 1 1236 108 117 VAL HG1 H 1.051 0.02 2 1237 108 117 VAL HG2 H 0.940 0.02 2 1238 108 117 VAL C C 172.472 0.2 1 1239 108 117 VAL CA C 59.996 0.2 1 1240 108 117 VAL CB C 35.564 0.2 1 1241 108 117 VAL CG1 C 20.384 0.2 1 1242 108 117 VAL CG2 C 20.130 0.2 1 1243 108 117 VAL N N 119.157 0.1 1 1244 109 118 GLN H H 8.677 0.02 1 1245 109 118 GLN HA H 3.494 0.02 1 1246 109 118 GLN HB2 H 0.487 0.02 2 1247 109 118 GLN HB3 H 1.272 0.02 2 1248 109 118 GLN HE21 H 7.272 0.02 2 1249 109 118 GLN HE22 H 6.989 0.02 2 1250 109 118 GLN HG2 H 1.480 0.02 2 1251 109 118 GLN HG3 H 2.005 0.02 2 1252 109 118 GLN C C 176.104 0.2 1 1253 109 118 GLN CA C 56.375 0.2 1 1254 109 118 GLN CB C 26.609 0.2 1 1255 109 118 GLN CD C 177.988 0.2 1 1256 109 118 GLN CG C 33.317 0.2 1 1257 109 118 GLN N N 132.296 0.1 1 1258 109 118 GLN NE2 N 110.968 0.1 1 1259 110 119 VAL H H 8.394 0.02 1 1260 110 119 VAL HA H 4.713 0.02 1 1261 110 119 VAL HB H 2.241 0.02 1 1262 110 119 VAL HG1 H 0.980 0.02 2 1263 110 119 VAL HG2 H 0.700 0.02 2 1264 110 119 VAL C C 174.891 0.2 1 1265 110 119 VAL CA C 58.605 0.2 1 1266 110 119 VAL CB C 36.289 0.2 1 1267 110 119 VAL CG1 C 22.600 0.2 1 1268 110 119 VAL CG2 C 19.800 0.2 1 1269 110 119 VAL N N 120.180 0.1 1 1270 111 120 ASP H H 8.242 0.02 1 1271 111 120 ASP HA H 4.348 0.02 1 1272 111 120 ASP HB2 H 2.502 0.02 2 1273 111 120 ASP HB3 H 2.502 0.02 2 1274 111 120 ASP C C 177.751 0.2 1 1275 111 120 ASP CA C 55.495 0.2 1 1276 111 120 ASP CB C 42.630 0.2 1 1277 111 120 ASP N N 120.192 0.1 1 1278 112 121 LEU H H 8.871 0.02 1 1279 112 121 LEU HA H 4.036 0.02 1 1280 112 121 LEU HB2 H 1.809 0.02 2 1281 112 121 LEU HB3 H 1.729 0.02 2 1282 112 121 LEU HD1 H 1.026 0.02 2 1283 112 121 LEU HD2 H 1.008 0.02 2 1284 112 121 LEU HG H 1.760 0.02 1 1285 112 121 LEU C C 177.907 0.2 1 1286 112 121 LEU CA C 57.944 0.2 1 1287 112 121 LEU CB C 41.862 0.2 1 1288 112 121 LEU CD1 C 23.143 0.2 1 1289 112 121 LEU CD2 C 25.273 0.2 1 1290 112 121 LEU CG C 25.960 0.2 1 1291 112 121 LEU N N 127.397 0.1 1 1292 113 122 SER H H 8.753 0.02 1 1293 113 122 SER HA H 3.890 0.02 1 1294 113 122 SER HB2 H 3.793 0.02 2 1295 113 122 SER C C 176.171 0.2 1 1296 113 122 SER CA C 61.261 0.2 1 1297 113 122 SER N N 116.329 0.1 1 1298 114 123 ASN H H 7.461 0.02 1 1299 114 123 ASN HA H 3.873 0.02 1 1300 114 123 ASN HB2 H 0.244 0.02 2 1301 114 123 ASN HB3 H 1.982 0.02 2 1302 114 123 ASN HD21 H 7.470 0.02 2 1303 114 123 ASN HD22 H 6.745 0.02 2 1304 114 123 ASN C C 175.987 0.2 1 1305 114 123 ASN CA C 56.300 0.2 1 1306 114 123 ASN CB C 37.762 0.2 1 1307 114 123 ASN CG C 180.156 0.2 1 1308 114 123 ASN N N 119.407 0.1 1 1309 114 123 ASN ND2 N 113.130 0.1 1 1310 115 124 CYS H H 7.593 0.02 1 1311 115 124 CYS HA H 4.529 0.02 1 1312 115 124 CYS HB2 H 3.288 0.02 2 1313 115 124 CYS HB3 H 3.288 0.02 2 1314 115 124 CYS C C 175.382 0.2 1 1315 115 124 CYS CA C 63.465 0.2 1 1316 115 124 CYS CB C 39.324 0.2 1 1317 115 124 CYS N N 117.956 0.1 1 1318 116 125 ILE H H 7.283 0.02 1 1319 116 125 ILE HA H 3.740 0.02 1 1320 116 125 ILE HB H 1.794 0.02 1 1321 116 125 ILE HD1 H 0.789 0.02 1 1322 116 125 ILE HG12 H 0.950 0.02 1 1323 116 125 ILE HG13 H 1.380 0.02 1 1324 116 125 ILE HG2 H 0.847 0.02 1 1325 116 125 ILE C C 177.207 0.2 1 1326 116 125 ILE CA C 63.676 0.2 1 1327 116 125 ILE CB C 38.168 0.2 1 1328 116 125 ILE CD1 C 12.829 0.2 1 1329 116 125 ILE CG1 C 27.650 0.2 1 1330 116 125 ILE CG2 C 17.399 0.2 1 1331 116 125 ILE N N 117.414 0.1 1 1332 117 126 ASN H H 8.227 0.02 1 1333 117 126 ASN HA H 4.684 0.02 1 1334 117 126 ASN HB2 H 2.870 0.02 2 1335 117 126 ASN HB3 H 2.783 0.02 2 1336 117 126 ASN HD21 H 7.536 0.02 2 1337 117 126 ASN HD22 H 6.953 0.02 2 1338 117 126 ASN C C 176.642 0.2 1 1339 117 126 ASN CA C 53.935 0.2 1 1340 117 126 ASN CB C 38.310 0.2 1 1341 117 126 ASN CG C 176.610 0.2 1 1342 117 126 ASN N N 120.078 0.1 1 1343 117 126 ASN ND2 N 113.653 0.1 1 1344 118 127 GLY H H 7.832 0.02 1 1345 118 127 GLY HA2 H 3.960 0.02 2 1346 118 127 GLY HA3 H 4.162 0.02 2 1347 118 127 GLY C C 173.842 0.2 1 1348 118 127 GLY CA C 45.632 0.2 1 1349 118 127 GLY N N 109.548 0.1 1 1350 119 128 ALA H H 7.650 0.02 1 1351 119 128 ALA HA H 4.418 0.02 1 1352 119 128 ALA HB H 1.436 0.02 1 1353 119 128 ALA C C 176.640 0.2 1 1354 119 128 ALA CA C 52.189 0.2 1 1355 119 128 ALA CB C 19.515 0.2 1 1356 119 128 ALA N N 124.782 0.1 1 1357 120 129 ASN H H 7.789 0.02 1 1358 120 129 ASN HA H 4.532 0.02 1 1359 120 129 ASN HB2 H 2.731 0.02 2 1360 120 129 ASN HB3 H 2.842 0.02 2 1361 120 129 ASN HD21 H 7.277 0.02 2 1362 120 129 ASN HD22 H 6.996 0.02 2 1363 120 129 ASN C C 179.857 0.2 1 1364 120 129 ASN CA C 54.551 0.2 1 1365 120 129 ASN CB C 40.483 0.2 1 1366 120 129 ASN CG C 179.627 0.2 1 1367 120 129 ASN N N 124.167 0.1 1 1368 120 129 ASN ND2 N 110.794 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 345,346 632,633,635,636 640,641,643,644 717,718,720,721 725,726,728,729 stop_ save_