data_5879 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a Type IVb pilin from Salmonella typhi and its assembly into pilus ; _BMRB_accession_number 5879 _BMRB_flat_file_name bmr5879.str _Entry_type original _Submission_date 2003-07-23 _Accession_date 2003-07-23 _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 Xu Xing-Fu . . 2 Tan Yih-Wan . . 3 Hackett James A. . 4 Zhang Mingjie . . 5 Mok Yu-Keung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 719 "13C chemical shifts" 563 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-23 original BMRB . stop_ _Original_release_date 2003-07-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of a Type IVb pilin from Salmonella typhi and its assembly into pilus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15159389 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Xing-Fu . . 2 Tan Yih-Wan . . 3 Lam L. . . 4 Hackett James A. . 5 Zhang Mingjie . . 6 Mok Yu-Keung . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_Type_4b_pilin _Saveframe_category molecular_system _Mol_system_name 'S.typhi type IVb pilin' _Abbreviation_common 'Type 4b pilin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S.typhi type IVb pilin' $PilS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Bacterial host adherence factor' Pilin 'Virulence factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PilS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'S. typhi PilS' _Abbreviation_common PilS _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; MWGKKDAGTELTNYQTLATN TIGMMKGVDGYAFTSGAKMT DTLIQAGAAKGMTVSGDPAS GSATLWNSWGGQIVVAPDTA GGTGFNNGFTITTNKVPQSA CVSISTGMSRSGGTSGIKIN GNNHTDAKVTAEIASSECTA DNGRTGTNTLVFNYNG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 26 MET 2 27 TRP 3 28 GLY 4 29 LYS 5 30 LYS 6 31 ASP 7 32 ALA 8 33 GLY 9 34 THR 10 35 GLU 11 36 LEU 12 37 THR 13 38 ASN 14 39 TYR 15 40 GLN 16 41 THR 17 42 LEU 18 43 ALA 19 44 THR 20 45 ASN 21 46 THR 22 47 ILE 23 48 GLY 24 49 MET 25 50 MET 26 51 LYS 27 52 GLY 28 53 VAL 29 54 ASP 30 55 GLY 31 56 TYR 32 57 ALA 33 58 PHE 34 59 THR 35 60 SER 36 61 GLY 37 62 ALA 38 63 LYS 39 64 MET 40 65 THR 41 66 ASP 42 67 THR 43 68 LEU 44 69 ILE 45 70 GLN 46 71 ALA 47 72 GLY 48 73 ALA 49 74 ALA 50 75 LYS 51 76 GLY 52 77 MET 53 78 THR 54 79 VAL 55 80 SER 56 81 GLY 57 82 ASP 58 83 PRO 59 84 ALA 60 85 SER 61 86 GLY 62 87 SER 63 88 ALA 64 89 THR 65 90 LEU 66 91 TRP 67 92 ASN 68 93 SER 69 94 TRP 70 95 GLY 71 96 GLY 72 97 GLN 73 98 ILE 74 99 VAL 75 100 VAL 76 101 ALA 77 102 PRO 78 103 ASP 79 104 THR 80 105 ALA 81 106 GLY 82 107 GLY 83 108 THR 84 109 GLY 85 110 PHE 86 111 ASN 87 112 ASN 88 113 GLY 89 114 PHE 90 115 THR 91 116 ILE 92 117 THR 93 118 THR 94 119 ASN 95 120 LYS 96 121 VAL 97 122 PRO 98 123 GLN 99 124 SER 100 125 ALA 101 126 CYS 102 127 VAL 103 128 SER 104 129 ILE 105 130 SER 106 131 THR 107 132 GLY 108 133 MET 109 134 SER 110 135 ARG 111 136 SER 112 137 GLY 113 138 GLY 114 139 THR 115 140 SER 116 141 GLY 117 142 ILE 118 143 LYS 119 144 ILE 120 145 ASN 121 146 GLY 122 147 ASN 123 148 ASN 124 149 HIS 125 150 THR 126 151 ASP 127 152 ALA 128 153 LYS 129 154 VAL 130 155 THR 131 156 ALA 132 157 GLU 133 158 ILE 134 159 ALA 135 160 SER 136 161 SER 137 162 GLU 138 163 CYS 139 164 THR 140 165 ALA 141 166 ASP 142 167 ASN 143 168 GLY 144 169 ARG 145 170 THR 146 171 GLY 147 172 THR 148 173 ASN 149 174 THR 150 175 LEU 151 176 VAL 152 177 PHE 153 178 ASN 154 179 TYR 155 180 ASN 156 181 GLY 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 1Q5F 'Nmr Structure Of Type Ivb Pilin (Pils) From Salmonella Typhi' 100.00 156 100.00 100.00 1.98e-83 EMBL CAD09325 'prepilin [Salmonella enterica subsp. enterica serovar Typhi]' 100.00 211 100.00 100.00 9.57e-84 GenBank AAC98887 'PilS [Salmonella typhi]' 100.00 206 100.00 100.00 1.33e-83 GenBank AAF81215 'PilS [Salmonella enterica subsp. enterica serovar Dublin]' 100.00 206 100.00 100.00 1.33e-83 GenBank AAO71706 'prepilin [Salmonella enterica subsp. enterica serovar Typhi Ty2]' 100.00 211 100.00 100.00 9.57e-84 GenBank AAP83037 'PilS [Salmonella enterica subsp. enterica serovar Paratyphi C]' 100.00 206 100.00 100.00 1.33e-83 PIR AD1028 'prepilin [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)' 100.00 211 100.00 100.00 9.57e-84 REF NP_458635 'prepilin [Salmonella enterica subsp. enterica serovar Typhi str. CT18]' 100.00 211 100.00 100.00 9.57e-84 REF NP_807846 'prepilin [Salmonella enterica subsp. enterica serovar Typhi str. Ty2]' 100.00 211 100.00 100.00 9.57e-84 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PilS 'Salmonella typhi' 601 Eubacteria . Salmonella typhi 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 $PilS 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilS 1.0 mM '[U-99% 13C; U-99% 15N]' 'phosphate buffer' 50 mM . Na2SO4 0.5 M . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilS 1.0 mM '[U-99% 15N]' 'phosphate buffer' 50 mM . Na2SO4 0.5 M . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilS 1.0 mM '[U-10% 13C]' 'phosphate buffer' 50 mM . Na2SO4 0.5 M . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'Eqipped with cryoprobe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_CC(C0)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CC(C0)NH _Sample_label . save_ save_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_1H-13C_CT_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C CT HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 0.02 M pH 6.0 0.1 na temperature 303 0.1 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 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_DBS_NUS_Pils _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' HNCACB CBCA(CO)NH HNCO HN(CA)CO CC(C0)NH H(CCO)NH HCCH-TOCSY '1H-13C CT HSQC' stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S.typhi type IVb pilin' _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 MET N N 124.056 0.05 1 2 . 1 MET H H 8.337 0.02 1 3 . 1 MET CA C 56.086 0.05 1 4 . 1 MET HA H 4.435 0.02 1 5 . 1 MET CB C 32.217 0.05 1 6 . 1 MET HB3 H 1.760 0.02 2 7 . 1 MET HB2 H 1.963 0.02 2 8 . 1 MET CG C 31.975 0.05 1 9 . 1 MET HG3 H 2.270 0.02 2 10 . 1 MET HG2 H 2.428 0.02 2 11 . 1 MET C C 173.957 0.05 1 12 . 2 TRP N N 123.686 0.05 1 13 . 2 TRP H H 8.070 0.02 1 14 . 2 TRP CA C 57.868 0.05 1 15 . 2 TRP HA H 4.707 0.02 1 16 . 2 TRP CB C 29.469 0.05 1 17 . 2 TRP HB3 H 3.330 0.02 2 18 . 2 TRP HB2 H 3.395 0.02 2 19 . 2 TRP C C 173.391 0.05 1 20 . 3 GLY N N 113.081 0.05 1 21 . 3 GLY H H 8.370 0.02 1 22 . 3 GLY CA C 45.374 0.05 1 23 . 3 GLY HA3 H 3.820 0.02 2 24 . 3 GLY HA2 H 4.005 0.02 2 25 . 3 GLY C C 176.000 0.05 1 26 . 4 LYS N N 123.070 0.05 1 27 . 4 LYS H H 8.140 0.02 1 28 . 4 LYS CA C 57.580 0.05 1 29 . 4 LYS HA H 4.220 0.02 1 30 . 4 LYS CB C 32.960 0.05 1 31 . 4 LYS HB3 H 1.850 0.02 2 32 . 4 LYS HB2 H 1.764 0.02 2 33 . 4 LYS CG C 24.877 0.05 1 34 . 4 LYS HG3 H 1.499 0.02 1 35 . 4 LYS HG2 H 1.499 0.02 1 36 . 4 LYS CD C 29.110 0.05 1 37 . 4 LYS HD3 H 1.720 0.02 1 38 . 4 LYS HD2 H 1.720 0.02 1 39 . 4 LYS CE C 42.202 0.05 1 40 . 4 LYS HE3 H 3.020 0.02 1 41 . 4 LYS HE2 H 3.020 0.02 1 42 . 4 LYS C C 172.365 0.05 1 43 . 5 LYS N N 122.946 0.05 1 44 . 5 LYS H H 8.408 0.02 1 45 . 5 LYS CA C 57.309 0.05 1 46 . 5 LYS HA H 4.262 0.02 1 47 . 5 LYS CB C 32.327 0.05 1 48 . 5 LYS HB3 H 1.760 0.02 2 49 . 5 LYS HB2 H 1.890 0.02 2 50 . 5 LYS CG C 24.713 0.05 1 51 . 5 LYS HG3 H 1.420 0.02 1 52 . 5 LYS HG2 H 1.420 0.02 1 53 . 5 LYS CD C 29.075 0.05 1 54 . 5 LYS HD3 H 1.711 0.02 1 55 . 5 LYS HD2 H 1.711 0.02 1 56 . 5 LYS CE C 41.470 0.05 1 57 . 5 LYS HE3 H 3.010 0.02 1 58 . 5 LYS HE2 H 3.010 0.02 1 59 . 5 LYS C C 173.130 0.05 1 60 . 6 ASP N N 121.713 0.05 1 61 . 6 ASP H H 8.172 0.02 1 62 . 6 ASP CA C 55.835 0.05 1 63 . 6 ASP HA H 4.650 0.02 1 64 . 6 ASP CB C 41.650 0.05 1 65 . 6 ASP HB3 H 2.615 0.02 2 66 . 6 ASP HB2 H 2.740 0.02 2 67 . 6 ASP C C 173.478 0.05 1 68 . 7 ALA N N 125.289 0.05 1 69 . 7 ALA H H 8.461 0.02 1 70 . 7 ALA CA C 55.454 0.05 1 71 . 7 ALA HA H 4.223 0.02 1 72 . 7 ALA CB C 18.508 0.05 1 73 . 7 ALA HB H 1.643 0.02 1 74 . 7 ALA C C 171.123 0.05 1 75 . 8 GLY N N 109.257 0.05 1 76 . 8 GLY H H 8.471 0.02 1 77 . 8 GLY CA C 45.500 0.05 1 78 . 8 GLY HA3 H 3.813 0.02 2 79 . 8 GLY HA2 H 3.980 0.02 2 80 . 8 GLY C C 173.910 0.05 1 81 . 9 THR N N 122.576 0.05 1 82 . 9 THR H H 7.935 0.02 1 83 . 9 THR CA C 65.868 0.05 1 84 . 9 THR HA H 3.913 0.02 1 85 . 9 THR CB C 68.676 0.05 1 86 . 9 THR HB H 4.200 0.02 1 87 . 9 THR CG2 C 21.703 0.05 1 88 . 9 THR HG2 H 1.150 0.02 1 89 . 9 THR C C 174.508 0.05 1 90 . 10 GLU N N 123.316 0.05 1 91 . 10 GLU H H 7.778 0.02 1 92 . 10 GLU CA C 59.863 0.05 1 93 . 10 GLU HA H 3.467 0.02 1 94 . 10 GLU CB C 28.530 0.05 1 95 . 10 GLU HB3 H 2.100 0.02 1 96 . 10 GLU HB2 H 2.100 0.02 1 97 . 10 GLU CG C 35.960 0.05 1 98 . 10 GLU HG3 H 2.160 0.02 1 99 . 10 GLU HG2 H 2.160 0.02 1 100 . 10 GLU C C 173.867 0.05 1 101 . 11 LEU N N 119.247 0.05 1 102 . 11 LEU H H 7.820 0.02 1 103 . 11 LEU CA C 59.081 0.05 1 104 . 11 LEU HA H 3.856 0.02 1 105 . 11 LEU CB C 41.976 0.05 1 106 . 11 LEU HB3 H 1.681 0.02 2 107 . 11 LEU HB2 H 1.954 0.02 2 108 . 11 LEU CG C 26.500 0.05 1 109 . 11 LEU HG H 1.560 0.02 1 110 . 11 LEU CD1 C 25.000 0.05 1 111 . 11 LEU HD1 H 0.950 0.02 1 112 . 11 LEU CD2 C 26.267 0.05 1 113 . 11 LEU HD2 H 0.930 0.02 1 114 . 11 LEU C C 171.984 0.05 1 115 . 12 THR N N 116.287 0.05 1 116 . 12 THR H H 7.744 0.02 1 117 . 12 THR CA C 66.272 0.05 1 118 . 12 THR HA H 3.903 0.02 1 119 . 12 THR CB C 68.413 0.05 1 120 . 12 THR HB H 4.225 0.02 1 121 . 12 THR CG2 C 21.473 0.05 1 122 . 12 THR HG2 H 1.218 0.02 1 123 . 12 THR C C 173.246 0.05 1 124 . 13 ASN N N 125.759 0.05 1 125 . 13 ASN H H 8.427 0.02 1 126 . 13 ASN CA C 55.734 0.05 1 127 . 13 ASN HA H 4.450 0.02 1 128 . 13 ASN CB C 36.331 0.05 1 129 . 13 ASN HB3 H 2.750 0.02 2 130 . 13 ASN HB2 H 2.950 0.02 2 131 . 13 ASN C C 172.052 0.05 1 132 . 14 TYR N N 122.700 0.05 1 133 . 14 TYR H H 8.559 0.02 1 134 . 14 TYR CA C 59.596 0.05 1 135 . 14 TYR HA H 4.482 0.02 1 136 . 14 TYR CB C 36.361 0.05 1 137 . 14 TYR HB3 H 3.141 0.02 1 138 . 14 TYR HB2 H 3.141 0.02 1 139 . 14 TYR C C 172.473 0.05 1 140 . 15 GLN N N 119.617 0.05 1 141 . 15 GLN H H 8.023 0.02 1 142 . 15 GLN CA C 59.061 0.05 1 143 . 15 GLN HA H 4.123 0.02 1 144 . 15 GLN CB C 28.009 0.05 1 145 . 15 GLN HB3 H 2.283 0.02 2 146 . 15 GLN HB2 H 2.170 0.02 2 147 . 15 GLN CG C 34.911 0.05 1 148 . 15 GLN HG3 H 2.430 0.02 2 149 . 15 GLN HG2 H 2.749 0.02 2 150 . 15 GLN C C 170.910 0.05 1 151 . 16 THR N N 121.466 0.05 1 152 . 16 THR H H 8.708 0.02 1 153 . 16 THR CA C 66.539 0.05 1 154 . 16 THR HA H 3.929 0.02 1 155 . 16 THR CB C 68.413 0.05 1 156 . 16 THR HB H 4.338 0.02 1 157 . 16 THR CG2 C 21.473 0.05 1 158 . 16 THR HG2 H 1.250 0.02 1 159 . 16 THR C C 174.402 0.05 1 160 . 17 LEU N N 125.906 0.05 1 161 . 17 LEU H H 8.594 0.02 1 162 . 17 LEU CA C 58.086 0.05 1 163 . 17 LEU HA H 4.091 0.02 1 164 . 17 LEU CB C 41.976 0.05 1 165 . 17 LEU HB3 H 1.874 0.02 1 166 . 17 LEU HB2 H 1.874 0.02 1 167 . 17 LEU CG C 26.657 0.05 1 168 . 17 LEU HG H 1.499 0.02 1 169 . 17 LEU CD1 C 23.272 0.05 1 170 . 17 LEU HD1 H 0.770 0.02 1 171 . 17 LEU CD2 C 25.223 0.05 1 172 . 17 LEU HD2 H 0.759 0.02 1 173 . 17 LEU C C 170.259 0.05 1 174 . 18 ALA N N 126.276 0.05 1 175 . 18 ALA H H 8.458 0.02 1 176 . 18 ALA CA C 56.124 0.05 1 177 . 18 ALA HA H 3.748 0.02 1 178 . 18 ALA CB C 17.400 0.05 1 179 . 18 ALA HB H 1.072 0.02 1 180 . 18 ALA C C 171.250 0.05 1 181 . 19 THR N N 117.397 0.05 1 182 . 19 THR H H 8.278 0.02 1 183 . 19 THR CA C 67.073 0.05 1 184 . 19 THR HA H 3.840 0.02 1 185 . 19 THR CB C 68.676 0.05 1 186 . 19 THR HB H 4.301 0.02 1 187 . 19 THR CG2 C 21.673 0.05 1 188 . 19 THR HG2 H 1.300 0.02 1 189 . 19 THR C C 172.664 0.05 1 190 . 20 ASN N N 123.440 0.05 1 191 . 20 ASN H H 8.695 0.02 1 192 . 20 ASN CA C 55.351 0.05 1 193 . 20 ASN HA H 4.510 0.02 1 194 . 20 ASN CB C 38.054 0.05 1 195 . 20 ASN HB3 H 2.650 0.02 2 196 . 20 ASN HB2 H 2.900 0.02 2 197 . 20 ASN C C 172.569 0.05 1 198 . 21 THR N N 123.810 0.05 1 199 . 21 THR H H 8.240 0.02 1 200 . 21 THR CA C 67.627 0.05 1 201 . 21 THR HA H 3.680 0.02 1 202 . 21 THR CB C 68.221 0.05 1 203 . 21 THR HB H 3.450 0.02 1 204 . 21 THR CG2 C 20.107 0.05 1 205 . 21 THR HG2 H -0.160 0.02 1 206 . 22 ILE N N 125.043 0.05 1 207 . 22 ILE H H 8.266 0.02 1 208 . 22 ILE CA C 65.651 0.05 1 209 . 22 ILE HA H 3.690 0.02 1 210 . 22 ILE CB C 38.200 0.05 1 211 . 22 ILE HB H 1.915 0.02 1 212 . 22 ILE CG1 C 30.185 0.05 1 213 . 22 ILE HG13 H 2.050 0.02 1 214 . 22 ILE HG12 H 2.050 0.02 1 215 . 22 ILE CD1 C 13.460 0.05 1 216 . 22 ILE HD1 H 0.960 0.02 1 217 . 22 ILE CG2 C 17.165 0.05 1 218 . 22 ILE HG2 H 1.010 0.02 1 219 . 22 ILE C C 171.154 0.05 1 220 . 23 GLY N N 106.421 0.05 1 221 . 23 GLY H H 7.845 0.02 1 222 . 23 GLY CA C 47.015 0.05 1 223 . 23 GLY HA3 H 3.919 0.02 1 224 . 23 GLY HA2 H 3.919 0.02 1 225 . 23 GLY C C 174.135 0.05 1 226 . 24 MET N N 122.576 0.05 1 227 . 24 MET H H 7.870 0.02 1 228 . 24 MET CA C 57.861 0.05 1 229 . 24 MET HA H 4.280 0.02 1 230 . 24 MET CB C 32.889 0.05 1 231 . 24 MET HB3 H 2.057 0.02 1 232 . 24 MET HB2 H 2.057 0.02 1 233 . 24 MET CG C 32.093 0.05 1 234 . 24 MET HG3 H 2.470 0.02 2 235 . 24 MET HG2 H 2.617 0.02 2 236 . 24 MET C C 172.223 0.05 1 237 . 25 MET N N 119.000 0.05 1 238 . 25 MET H H 8.040 0.02 1 239 . 25 MET CA C 56.734 0.05 1 240 . 25 MET HA H 4.400 0.02 1 241 . 25 MET CB C 32.667 0.05 1 242 . 25 MET HB3 H 2.200 0.02 1 243 . 25 MET HB2 H 2.200 0.02 1 244 . 25 MET CG C 33.892 0.05 1 245 . 25 MET HG3 H 2.473 0.02 2 246 . 25 MET HG2 H 2.602 0.02 2 247 . 25 MET C C 173.274 0.05 1 248 . 26 LYS N N 121.220 0.05 1 249 . 26 LYS H H 7.587 0.02 1 250 . 26 LYS CA C 57.481 0.05 1 251 . 26 LYS HA H 4.220 0.02 1 252 . 26 LYS CB C 32.660 0.05 1 253 . 26 LYS HB3 H 1.920 0.02 1 254 . 26 LYS HB2 H 1.920 0.02 1 255 . 26 LYS CG C 24.901 0.05 1 256 . 26 LYS HG3 H 1.491 0.02 1 257 . 26 LYS HG2 H 1.491 0.02 1 258 . 26 LYS CD C 29.150 0.05 1 259 . 26 LYS HD3 H 1.720 0.02 1 260 . 26 LYS HD2 H 1.720 0.02 1 261 . 26 LYS CE C 42.171 0.05 1 262 . 26 LYS HE3 H 3.011 0.02 1 263 . 26 LYS HE2 H 3.011 0.02 1 264 . 26 LYS C C 172.790 0.05 1 265 . 27 GLY N N 111.477 0.05 1 266 . 27 GLY H H 8.071 0.02 1 267 . 27 GLY CA C 45.060 0.05 1 268 . 27 GLY HA3 H 4.020 0.02 2 269 . 27 GLY HA2 H 4.210 0.02 2 270 . 27 GLY C C 175.587 0.05 1 271 . 28 VAL N N 120.480 0.05 1 272 . 28 VAL H H 7.866 0.02 1 273 . 28 VAL CA C 62.444 0.05 1 274 . 28 VAL HA H 4.140 0.02 1 275 . 28 VAL CB C 32.355 0.05 1 276 . 28 VAL HB H 2.155 0.02 1 277 . 28 VAL CG2 C 20.100 0.05 1 278 . 28 VAL HG2 H 0.940 0.02 1 279 . 28 VAL CG1 C 21.096 0.05 1 280 . 28 VAL HG1 H 0.910 0.02 1 281 . 28 VAL C C 174.424 0.05 1 282 . 29 ASP N N 124.550 0.05 1 283 . 29 ASP H H 8.313 0.02 1 284 . 29 ASP CA C 54.232 0.05 1 285 . 29 ASP HA H 4.634 0.02 1 286 . 29 ASP CB C 41.162 0.05 1 287 . 29 ASP HB3 H 2.570 0.02 2 288 . 29 ASP HB2 H 2.662 0.02 2 289 . 29 ASP C C 173.783 0.05 1 290 . 30 GLY N N 110.614 0.05 1 291 . 30 GLY H H 8.041 0.02 1 292 . 30 GLY CA C 45.773 0.05 1 293 . 30 GLY HA3 H 3.677 0.02 2 294 . 30 GLY HA2 H 3.870 0.02 2 295 . 30 GLY C C 176.164 0.05 1 296 . 31 TYR N N 122.700 0.05 1 297 . 31 TYR H H 7.995 0.02 1 298 . 31 TYR CA C 57.858 0.05 1 299 . 31 TYR HA H 4.380 0.02 1 300 . 31 TYR CB C 38.545 0.05 1 301 . 31 TYR HB3 H 2.792 0.02 1 302 . 31 TYR HB2 H 2.792 0.02 1 303 . 31 TYR HD1 H 6.978 0.02 3 304 . 31 TYR C C 175.042 0.05 1 305 . 32 ALA N N 127.139 0.05 1 306 . 32 ALA H H 7.813 0.02 1 307 . 32 ALA CA C 51.982 0.05 1 308 . 32 ALA HA H 4.240 0.02 1 309 . 32 ALA CB C 19.002 0.05 1 310 . 32 ALA HB H 1.140 0.02 1 311 . 32 ALA C C 173.641 0.05 1 312 . 33 PHE N N 120.480 0.05 1 313 . 33 PHE H H 7.977 0.02 1 314 . 33 PHE CA C 57.244 0.05 1 315 . 33 PHE HA H 4.788 0.02 1 316 . 33 PHE CB C 40.701 0.05 1 317 . 33 PHE HB3 H 3.160 0.02 2 318 . 33 PHE HB2 H 2.900 0.02 2 319 . 33 PHE C C 174.130 0.05 1 320 . 34 THR CA C 62.124 0.05 1 321 . 34 THR HA H 4.370 0.02 1 322 . 34 THR CB C 69.654 0.05 1 323 . 34 THR HB H 4.440 0.02 1 324 . 34 THR CG2 C 21.600 0.05 1 325 . 34 THR HG2 H 1.250 0.02 1 326 . 34 THR C C 175.931 0.05 1 327 . 35 SER N N 115.917 0.05 1 328 . 35 SER H H 7.670 0.02 1 329 . 35 SER CA C 56.769 0.05 1 330 . 35 SER HA H 4.248 0.02 1 331 . 35 SER CB C 65.763 0.05 1 332 . 35 SER HB3 H 4.057 0.02 1 333 . 35 SER HB2 H 4.057 0.02 1 334 . 35 SER C C 175.217 0.05 1 335 . 36 GLY N N 114.807 0.05 1 336 . 36 GLY H H 9.400 0.02 1 337 . 36 GLY CA C 46.408 0.05 1 338 . 36 GLY HA3 H 3.900 0.02 1 339 . 36 GLY HA2 H 3.900 0.02 1 340 . 36 GLY C C 174.572 0.05 1 341 . 37 ALA N N 128.249 0.05 1 342 . 37 ALA H H 8.566 0.02 1 343 . 37 ALA CA C 54.818 0.05 1 344 . 37 ALA HA H 4.231 0.02 1 345 . 37 ALA CB C 18.201 0.05 1 346 . 37 ALA HB H 1.470 0.02 1 347 . 37 ALA C C 169.700 0.05 1 348 . 38 LYS N N 119.987 0.05 1 349 . 38 LYS H H 7.837 0.02 1 350 . 38 LYS CA C 57.726 0.05 1 351 . 38 LYS HA H 4.382 0.02 1 352 . 38 LYS CB C 32.430 0.05 1 353 . 38 LYS HB3 H 1.970 0.02 2 354 . 38 LYS HB2 H 2.107 0.02 2 355 . 38 LYS CG C 24.982 0.05 1 356 . 38 LYS HG3 H 1.584 0.02 2 357 . 38 LYS HG2 H 1.622 0.02 2 358 . 38 LYS CD C 28.883 0.05 1 359 . 38 LYS HD3 H 1.844 0.02 1 360 . 38 LYS HD2 H 1.844 0.02 1 361 . 38 LYS CE C 42.158 0.05 1 362 . 38 LYS HE3 H 3.065 0.02 1 363 . 38 LYS HE2 H 3.065 0.02 1 364 . 38 LYS C C 170.963 0.05 1 365 . 39 MET N N 124.796 0.05 1 366 . 39 MET H H 8.470 0.02 1 367 . 39 MET CA C 60.130 0.05 1 368 . 39 MET HA H 3.365 0.02 1 369 . 39 MET CB C 32.617 0.05 1 370 . 39 MET HB3 H 1.401 0.02 2 371 . 39 MET HB2 H 1.849 0.02 2 372 . 39 MET C C 173.075 0.05 1 373 . 40 THR N N 117.150 0.05 1 374 . 40 THR H H 8.754 0.02 1 375 . 40 THR CA C 68.676 0.05 1 376 . 40 THR HA H 3.653 0.02 1 377 . 40 THR CB C 68.689 0.05 1 378 . 40 THR HB H 4.409 0.02 1 379 . 40 THR CG2 C 20.999 0.05 1 380 . 40 THR HG2 H 1.270 0.02 1 381 . 40 THR C C 174.927 0.05 1 382 . 41 ASP N N 122.206 0.05 1 383 . 41 ASP H H 7.768 0.02 1 384 . 41 ASP CA C 58.466 0.05 1 385 . 41 ASP HA H 4.333 0.02 1 386 . 41 ASP CB C 42.433 0.05 1 387 . 41 ASP HB3 H 2.780 0.02 2 388 . 41 ASP HB2 H 2.897 0.02 2 389 . 41 ASP C C 172.349 0.05 1 390 . 42 THR N N 118.260 0.05 1 391 . 42 THR H H 8.164 0.02 1 392 . 42 THR CA C 67.073 0.05 1 393 . 42 THR HA H 3.878 0.02 1 394 . 42 THR CB C 68.433 0.05 1 395 . 42 THR HB H 4.297 0.02 1 396 . 42 THR CG2 C 20.899 0.05 1 397 . 42 THR HG2 H 1.291 0.02 1 398 . 42 THR C C 175.268 0.05 1 399 . 43 LEU N N 125.043 0.05 1 400 . 43 LEU H H 8.023 0.02 1 401 . 43 LEU CA C 58.230 0.05 1 402 . 43 LEU HA H 3.850 0.02 1 403 . 43 LEU CB C 41.600 0.05 1 404 . 43 LEU HB3 H 1.110 0.02 2 405 . 43 LEU HB2 H 1.927 0.02 2 406 . 43 LEU CG C 26.760 0.05 1 407 . 43 LEU HG H 1.680 0.02 1 408 . 43 LEU CD1 C 26.560 0.05 1 409 . 43 LEU HD1 H 0.650 0.02 1 410 . 43 LEU CD2 C 23.875 0.05 1 411 . 43 LEU HD2 H 0.680 0.02 1 412 . 43 LEU C C 171.439 0.05 1 413 . 44 ILE N N 122.090 0.05 1 414 . 44 ILE H H 8.172 0.02 1 415 . 44 ILE CA C 65.068 0.05 1 416 . 44 ILE HA H 3.674 0.02 1 417 . 44 ILE CB C 38.294 0.05 1 418 . 44 ILE HB H 1.940 0.02 1 419 . 44 ILE CG1 C 28.934 0.05 1 420 . 44 ILE HG13 H 1.848 0.02 1 421 . 44 ILE HG12 H 1.848 0.02 1 422 . 44 ILE CD1 C 15.020 0.05 1 423 . 44 ILE HD1 H 0.736 0.02 1 424 . 44 ILE CG2 C 17.513 0.05 1 425 . 44 ILE HG2 H 0.870 0.02 1 426 . 44 ILE C C 168.956 0.05 1 427 . 45 GLN N N 123.563 0.05 1 428 . 45 GLN H H 8.570 0.02 1 429 . 45 GLN CA C 58.961 0.05 1 430 . 45 GLN HA H 4.070 0.02 1 431 . 45 GLN CB C 28.190 0.05 1 432 . 45 GLN HB3 H 2.140 0.02 2 433 . 45 GLN HB2 H 2.260 0.02 2 434 . 45 GLN CG C 33.809 0.05 1 435 . 45 GLN HG3 H 2.443 0.02 2 436 . 45 GLN HG2 H 2.614 0.02 2 437 . 45 GLN C C 173.082 0.05 1 438 . 46 ALA N N 120.850 0.05 1 439 . 46 ALA H H 7.905 0.02 1 440 . 46 ALA CA C 52.438 0.05 1 441 . 46 ALA HA H 4.340 0.02 1 442 . 46 ALA CB C 19.127 0.05 1 443 . 46 ALA HB H 1.500 0.02 1 444 . 46 ALA C C 172.333 0.05 1 445 . 47 GLY N N 107.531 0.05 1 446 . 47 GLY H H 7.680 0.02 1 447 . 47 GLY CA C 47.032 0.05 1 448 . 47 GLY HA3 H 3.957 0.02 2 449 . 47 GLY HA2 H 4.284 0.02 2 450 . 47 GLY C C 174.769 0.05 1 451 . 48 ALA N N 122.576 0.05 1 452 . 48 ALA H H 7.888 0.02 1 453 . 48 ALA CA C 52.900 0.05 1 454 . 48 ALA HA H 4.150 0.02 1 455 . 48 ALA CB C 19.915 0.05 1 456 . 48 ALA HB H 1.280 0.02 1 457 . 48 ALA C C 174.013 0.05 1 458 . 49 ALA N N 122.330 0.05 1 459 . 49 ALA H H 8.181 0.02 1 460 . 49 ALA CA C 49.900 0.05 1 461 . 49 ALA HA H 4.544 0.02 1 462 . 49 ALA CB C 19.803 0.05 1 463 . 49 ALA HB H 1.218 0.02 1 464 . 49 ALA C C 174.333 0.05 1 465 . 50 LYS N N 122.330 0.05 1 466 . 50 LYS H H 6.868 0.02 1 467 . 50 LYS CA C 58.160 0.05 1 468 . 50 LYS HA H 4.000 0.02 1 469 . 50 LYS CB C 32.388 0.05 1 470 . 50 LYS HB3 H 1.760 0.02 2 471 . 50 LYS HB2 H 1.700 0.02 2 472 . 50 LYS CG C 24.551 0.05 1 473 . 50 LYS HG3 H 1.370 0.02 2 474 . 50 LYS HG2 H 1.490 0.02 2 475 . 50 LYS CD C 29.137 0.05 1 476 . 50 LYS HD3 H 1.690 0.02 1 477 . 50 LYS HD2 H 1.690 0.02 1 478 . 50 LYS CE C 41.995 0.05 1 479 . 50 LYS HE3 H 3.010 0.02 1 480 . 50 LYS HE2 H 3.010 0.02 1 481 . 50 LYS C C 172.774 0.05 1 482 . 51 GLY N N 115.424 0.05 1 483 . 51 GLY H H 8.820 0.02 1 484 . 51 GLY CA C 45.106 0.05 1 485 . 51 GLY HA3 H 3.686 0.02 2 486 . 51 GLY HA2 H 4.210 0.02 2 487 . 51 GLY C C 175.908 0.05 1 488 . 52 MET N N 121.537 0.05 1 489 . 52 MET H H 7.810 0.02 1 490 . 52 MET CA C 55.196 0.05 1 491 . 52 MET HA H 4.520 0.02 1 492 . 52 MET CB C 34.769 0.05 1 493 . 52 MET HB3 H 2.200 0.02 2 494 . 52 MET HB2 H 1.960 0.02 2 495 . 52 MET CG C 33.300 0.05 1 496 . 52 MET HG3 H 2.410 0.02 1 497 . 52 MET HG2 H 2.410 0.02 1 498 . 52 MET C C 174.923 0.05 1 499 . 53 THR N N 122.083 0.05 1 500 . 53 THR H H 8.596 0.02 1 501 . 53 THR CA C 64.103 0.05 1 502 . 53 THR HA H 4.163 0.02 1 503 . 53 THR CB C 68.607 0.05 1 504 . 53 THR HB H 4.350 0.02 1 505 . 53 THR CG2 C 21.904 0.05 1 506 . 53 THR HG2 H 1.166 0.02 1 507 . 53 THR C C 177.882 0.05 1 508 . 54 VAL N N 129.359 0.05 1 509 . 54 VAL H H 8.253 0.02 1 510 . 54 VAL CA C 60.055 0.05 1 511 . 54 VAL HA H 5.340 0.02 1 512 . 54 VAL CB C 35.045 0.05 1 513 . 54 VAL HB H 2.000 0.02 1 514 . 54 VAL CG2 C 21.306 0.05 1 515 . 54 VAL HG2 H 0.950 0.02 1 516 . 54 VAL CG1 C 22.000 0.05 1 517 . 54 VAL HG1 H 1.010 0.02 1 518 . 54 VAL C C 173.398 0.05 1 519 . 55 SER N N 123.440 0.05 1 520 . 55 SER H H 9.154 0.02 1 521 . 55 SER CA C 56.778 0.05 1 522 . 55 SER HA H 4.800 0.02 1 523 . 55 SER CB C 64.907 0.05 1 524 . 55 SER HB3 H 3.682 0.02 2 525 . 55 SER HB2 H 3.833 0.02 2 526 . 55 SER C C 175.813 0.05 1 527 . 56 GLY N N 112.711 0.05 1 528 . 56 GLY H H 8.635 0.02 1 529 . 56 GLY CA C 44.704 0.05 1 530 . 56 GLY HA3 H 4.238 0.02 1 531 . 56 GLY HA2 H 4.238 0.02 1 532 . 56 GLY C C 177.172 0.05 1 533 . 57 ASP N N 122.330 0.05 1 534 . 57 ASP H H 8.108 0.02 1 535 . 57 ASP CA C 50.990 0.05 1 536 . 57 ASP HA H 5.120 0.02 1 537 . 57 ASP CB C 42.336 0.05 1 538 . 57 ASP HB3 H 2.623 0.02 2 539 . 57 ASP HB2 H 2.880 0.02 2 540 . 57 ASP C C 174.823 0.05 1 541 . 58 PRO CA C 64.322 0.05 1 542 . 58 PRO HA H 4.425 0.02 1 543 . 58 PRO CB C 32.077 0.05 1 544 . 58 PRO HB3 H 2.047 0.02 2 545 . 58 PRO HB2 H 2.280 0.02 2 546 . 58 PRO CG C 27.109 0.05 1 547 . 58 PRO HG3 H 1.963 0.02 2 548 . 58 PRO HG2 H 2.110 0.02 2 549 . 58 PRO CD C 51.050 0.05 1 550 . 58 PRO HD3 H 3.910 0.02 2 551 . 58 PRO HD2 H 4.020 0.02 2 552 . 58 PRO C C 172.447 0.05 1 553 . 59 ALA N N 122.700 0.05 1 554 . 59 ALA H H 8.263 0.02 1 555 . 59 ALA CA C 53.766 0.05 1 556 . 59 ALA HA H 4.308 0.02 1 557 . 59 ALA CB C 18.368 0.05 1 558 . 59 ALA HB H 1.490 0.02 1 559 . 59 ALA C C 171.469 0.05 1 560 . 60 SER N N 113.697 0.05 1 561 . 60 SER H H 7.719 0.02 1 562 . 60 SER CA C 58.252 0.05 1 563 . 60 SER HA H 4.580 0.02 1 564 . 60 SER CB C 64.943 0.05 1 565 . 60 SER HB3 H 3.840 0.02 1 566 . 60 SER HB2 H 3.840 0.02 1 567 . 60 SER C C 174.826 0.05 1 568 . 61 GLY N N 113.320 0.05 1 569 . 61 GLY H H 8.080 0.02 1 570 . 61 GLY CA C 45.985 0.05 1 571 . 61 GLY HA3 H 3.970 0.02 2 572 . 61 GLY HA2 H 4.142 0.02 2 573 . 61 GLY C C 176.075 0.05 1 574 . 62 SER N N 116.904 0.05 1 575 . 62 SER H H 7.962 0.02 1 576 . 62 SER CA C 57.235 0.05 1 577 . 62 SER HA H 4.680 0.02 1 578 . 62 SER CB C 64.530 0.05 1 579 . 62 SER HB3 H 3.840 0.02 1 580 . 62 SER HB2 H 3.840 0.02 1 581 . 62 SER C C 176.551 0.05 1 582 . 63 ALA N N 129.956 0.05 1 583 . 63 ALA H H 9.050 0.02 1 584 . 63 ALA CA C 52.118 0.05 1 585 . 63 ALA HA H 4.910 0.02 1 586 . 63 ALA CB C 20.276 0.05 1 587 . 63 ALA HB H 1.349 0.02 1 588 . 63 ALA C C 173.761 0.05 1 589 . 64 THR N N 114.684 0.05 1 590 . 64 THR H H 8.665 0.02 1 591 . 64 THR CA C 59.810 0.05 1 592 . 64 THR HA H 4.403 0.02 1 593 . 64 THR CB C 72.147 0.05 1 594 . 64 THR HB H 4.035 0.02 1 595 . 64 THR CG2 C 21.816 0.05 1 596 . 64 THR HG2 H 0.990 0.02 1 597 . 64 THR C C 178.438 0.05 1 598 . 65 LEU N N 126.276 0.05 1 599 . 65 LEU H H 8.427 0.02 1 600 . 65 LEU CA C 53.274 0.05 1 601 . 65 LEU HA H 5.154 0.02 1 602 . 65 LEU CB C 46.509 0.05 1 603 . 65 LEU HB3 H 1.520 0.02 2 604 . 65 LEU HB2 H 1.740 0.02 2 605 . 65 LEU CG C 27.014 0.05 1 606 . 65 LEU HG H 1.499 0.02 1 607 . 65 LEU CD1 C 20.872 0.05 1 608 . 65 LEU HD1 H 0.843 0.02 1 609 . 65 LEU CD2 C 25.412 0.05 1 610 . 65 LEU HD2 H 0.740 0.02 1 611 . 65 LEU C C 175.141 0.05 1 612 . 66 TRP CA C 55.800 0.05 1 613 . 66 TRP HA H 5.080 0.02 1 614 . 66 TRP CB C 32.300 0.05 1 615 . 66 TRP HB3 H 3.335 0.02 2 616 . 66 TRP HB2 H 2.610 0.02 2 617 . 66 TRP NE1 N 131.800 0.05 1 618 . 66 TRP HE1 H 10.600 0.02 1 619 . 66 TRP C C 174.513 0.05 1 620 . 67 ASN N N 120.747 0.05 1 621 . 67 ASN H H 9.449 0.02 1 622 . 67 ASN CA C 51.069 0.05 1 623 . 67 ASN HA H 4.900 0.02 1 624 . 67 ASN CB C 40.801 0.05 1 625 . 67 ASN HB3 H 2.744 0.02 1 626 . 67 ASN HB2 H 2.744 0.02 1 627 . 67 ASN C C 172.859 0.05 1 628 . 68 SER N N 116.410 0.05 1 629 . 68 SER H H 8.589 0.02 1 630 . 68 SER CA C 61.394 0.05 1 631 . 68 SER HA H 3.960 0.02 1 632 . 68 SER CB C 62.828 0.05 1 633 . 68 SER HB2 H 3.120 0.02 2 634 . 68 SER C C 176.493 0.05 1 635 . 69 TRP N N 121.096 0.05 1 636 . 69 TRP H H 7.957 0.02 1 637 . 69 TRP C C 174.280 0.05 1 638 . 70 GLY N N 109.011 0.05 1 639 . 70 GLY H H 8.048 0.02 1 640 . 70 GLY CA C 45.424 0.05 1 641 . 70 GLY HA3 H 3.816 0.02 2 642 . 70 GLY HA2 H 4.430 0.02 2 643 . 70 GLY C C 175.146 0.05 1 644 . 71 GLY N N 110.984 0.05 1 645 . 71 GLY H H 8.795 0.02 1 646 . 71 GLY CA C 43.596 0.05 1 647 . 71 GLY HA3 H 4.060 0.02 2 648 . 71 GLY HA2 H 4.560 0.02 2 649 . 71 GLY C C 177.788 0.05 1 650 . 72 GLN N N 125.413 0.05 1 651 . 72 GLN H H 8.825 0.02 1 652 . 72 GLN CA C 56.017 0.05 1 653 . 72 GLN HA H 3.884 0.02 1 654 . 72 GLN CB C 29.876 0.05 1 655 . 72 GLN HB3 H 1.460 0.02 1 656 . 72 GLN HB2 H 1.460 0.02 1 657 . 72 GLN CG C 34.114 0.05 1 658 . 72 GLN HG3 H 1.612 0.02 2 659 . 72 GLN HG2 H 1.320 0.02 2 660 . 72 GLN C C 173.998 0.05 1 661 . 73 ILE N N 126.523 0.05 1 662 . 73 ILE H H 8.062 0.02 1 663 . 73 ILE CA C 59.691 0.05 1 664 . 73 ILE HA H 5.154 0.02 1 665 . 73 ILE CB C 39.566 0.05 1 666 . 73 ILE HB H 1.332 0.02 1 667 . 73 ILE CG1 C 27.386 0.05 1 668 . 73 ILE HG13 H 1.720 0.02 1 669 . 73 ILE HG12 H 1.720 0.02 1 670 . 73 ILE CD1 C 15.497 0.05 1 671 . 73 ILE HD1 H 0.950 0.02 1 672 . 73 ILE CG2 C 17.133 0.05 1 673 . 73 ILE HG2 H 0.660 0.02 1 674 . 73 ILE C C 175.433 0.05 1 675 . 74 VAL N N 127.016 0.05 1 676 . 74 VAL H H 8.663 0.02 1 677 . 74 VAL CA C 61.198 0.05 1 678 . 74 VAL HA H 4.216 0.02 1 679 . 74 VAL CB C 36.094 0.05 1 680 . 74 VAL HB H 1.666 0.02 1 681 . 74 VAL CG2 C 20.604 0.05 1 682 . 74 VAL HG2 H 0.706 0.02 1 683 . 74 VAL CG1 C 21.000 0.05 1 684 . 74 VAL HG1 H 0.762 0.02 1 685 . 74 VAL C C 174.603 0.05 1 686 . 75 VAL N N 108.571 0.05 1 687 . 75 VAL H H 8.487 0.02 1 688 . 75 VAL CA C 60.931 0.05 1 689 . 75 VAL HA H 5.140 0.02 1 690 . 75 VAL CB C 32.088 0.05 1 691 . 75 VAL HB H 1.795 0.02 1 692 . 75 VAL CG2 C 21.172 0.05 1 693 . 75 VAL HG2 H 0.760 0.02 1 694 . 75 VAL CG1 C 25.093 0.05 1 695 . 75 VAL HG1 H 0.860 0.02 1 696 . 75 VAL C C 176.820 0.05 1 697 . 76 ALA N N 128.619 0.05 1 698 . 76 ALA H H 8.823 0.02 1 699 . 76 ALA CA C 49.775 0.05 1 700 . 76 ALA HA H 5.000 0.02 1 701 . 76 ALA CB C 21.373 0.05 1 702 . 76 ALA HB H 1.250 0.02 1 703 . 76 ALA C C 176.250 0.05 1 704 . 77 PRO CA C 62.266 0.05 1 705 . 77 PRO HA H 4.685 0.02 1 706 . 77 PRO CB C 32.282 0.05 1 707 . 77 PRO HB3 H 2.386 0.02 1 708 . 77 PRO HB2 H 2.386 0.02 1 709 . 77 PRO CG C 27.150 0.05 1 710 . 77 PRO HG3 H 1.912 0.02 2 711 . 77 PRO HG2 H 2.037 0.02 2 712 . 77 PRO CD C 49.720 0.05 1 713 . 77 PRO HD3 H 3.520 0.02 1 714 . 77 PRO HD2 H 3.520 0.02 1 715 . 77 PRO C C 173.787 0.05 1 716 . 78 ASP N N 125.536 0.05 1 717 . 78 ASP H H 8.200 0.02 1 718 . 78 ASP CA C 53.622 0.05 1 719 . 78 ASP HA H 4.773 0.02 1 720 . 78 ASP CB C 41.435 0.05 1 721 . 78 ASP HB3 H 2.342 0.02 2 722 . 78 ASP HB2 H 2.623 0.02 2 723 . 78 ASP C C 174.174 0.05 1 724 . 79 THR N N 117.890 0.05 1 725 . 79 THR H H 8.220 0.02 1 726 . 79 THR CA C 61.448 0.05 1 727 . 79 THR HA H 4.440 0.02 1 728 . 79 THR CB C 69.654 0.05 1 729 . 79 THR HB H 4.310 0.02 1 730 . 79 THR CG2 C 21.407 0.05 1 731 . 79 THR HG2 H 1.197 0.02 1 732 . 79 THR C C 175.272 0.05 1 733 . 80 ALA N N 128.866 0.05 1 734 . 80 ALA H H 8.287 0.02 1 735 . 80 ALA CA C 52.945 0.05 1 736 . 80 ALA HA H 4.294 0.02 1 737 . 80 ALA CB C 19.002 0.05 1 738 . 80 ALA HB H 1.405 0.02 1 739 . 80 ALA C C 171.919 0.05 1 740 . 81 GLY N N 110.367 0.05 1 741 . 81 GLY H H 8.396 0.02 1 742 . 81 GLY CA C 45.452 0.05 1 743 . 81 GLY HA3 H 3.970 0.02 1 744 . 81 GLY HA2 H 3.970 0.02 1 745 . 81 GLY C C 175.259 0.05 1 746 . 82 GLY N N 111.107 0.05 1 747 . 82 GLY H H 8.206 0.02 1 748 . 82 GLY CA C 45.347 0.05 1 749 . 82 GLY HA3 H 3.980 0.02 2 750 . 82 GLY HA2 H 4.100 0.02 2 751 . 82 GLY C C 175.608 0.05 1 752 . 83 THR N N 114.930 0.05 1 753 . 83 THR H H 8.148 0.02 1 754 . 83 THR CA C 61.824 0.05 1 755 . 83 THR HA H 4.344 0.02 1 756 . 83 THR CB C 69.581 0.05 1 757 . 83 THR HB H 4.278 0.02 1 758 . 83 THR HG2 H 1.218 0.02 1 759 . 83 THR C C 175.004 0.05 1 760 . 84 GLY N N 113.450 0.05 1 761 . 84 GLY H H 8.405 0.02 1 762 . 84 GLY CA C 45.217 0.05 1 763 . 84 GLY HA3 H 3.810 0.02 2 764 . 84 GLY HA2 H 3.990 0.02 2 765 . 84 GLY C C 176.609 0.05 1 766 . 85 PHE N N 122.231 0.05 1 767 . 85 PHE H H 8.080 0.02 1 768 . 85 PHE CA C 57.600 0.05 1 769 . 85 PHE HA H 4.680 0.02 1 770 . 85 PHE CB C 39.536 0.05 1 771 . 85 PHE HB3 H 2.997 0.02 2 772 . 85 PHE HB2 H 3.191 0.02 2 773 . 85 PHE HD1 H 7.246 0.02 3 774 . 85 PHE C C 174.917 0.05 1 775 . 86 ASN N N 122.946 0.05 1 776 . 86 ASN H H 8.510 0.02 1 777 . 86 ASN CA C 53.094 0.05 1 778 . 86 ASN HA H 4.820 0.02 1 779 . 86 ASN CB C 39.078 0.05 1 780 . 86 ASN HB3 H 2.809 0.02 1 781 . 86 ASN HB2 H 2.809 0.02 1 782 . 86 ASN C C 175.696 0.05 1 783 . 87 ASN N N 121.220 0.05 1 784 . 87 ASN H H 8.275 0.02 1 785 . 87 ASN CA C 53.497 0.05 1 786 . 87 ASN HA H 4.865 0.02 1 787 . 87 ASN CB C 39.090 0.05 1 788 . 87 ASN HB3 H 2.850 0.02 2 789 . 87 ASN HB2 H 2.990 0.02 2 790 . 87 ASN C C 175.658 0.05 1 791 . 88 GLY N N 109.504 0.05 1 792 . 88 GLY H H 8.220 0.02 1 793 . 88 GLY CA C 45.460 0.05 1 794 . 88 GLY HA3 H 4.300 0.02 2 795 . 88 GLY HA2 H 4.490 0.02 2 796 . 88 GLY C C 176.644 0.05 1 797 . 89 PHE N N 119.123 0.05 1 798 . 89 PHE H H 8.470 0.02 1 799 . 89 PHE CA C 56.369 0.05 1 800 . 89 PHE HA H 5.390 0.02 1 801 . 89 PHE CB C 41.269 0.05 1 802 . 89 PHE HB3 H 2.897 0.02 2 803 . 89 PHE HB2 H 3.038 0.02 2 804 . 89 PHE HD1 H 6.881 0.02 3 805 . 89 PHE C C 177.797 0.05 1 806 . 90 THR N N 110.989 0.05 1 807 . 90 THR H H 9.656 0.02 1 808 . 90 THR CA C 58.527 0.05 1 809 . 90 THR HA H 5.608 0.02 1 810 . 90 THR CB C 72.488 0.05 1 811 . 90 THR HB H 3.900 0.02 1 812 . 90 THR CG2 C 21.902 0.05 1 813 . 90 THR HG2 H 1.045 0.02 1 814 . 90 THR C C 175.475 0.05 1 815 . 91 ILE N N 122.083 0.05 1 816 . 91 ILE H H 9.034 0.02 1 817 . 91 ILE CA C 61.465 0.05 1 818 . 91 ILE HA H 4.779 0.02 1 819 . 91 ILE CB C 41.435 0.05 1 820 . 91 ILE HB H 2.061 0.02 1 821 . 91 ILE CG1 C 28.103 0.05 1 822 . 91 ILE HG13 H 2.140 0.02 1 823 . 91 ILE HG12 H 2.140 0.02 1 824 . 91 ILE CD1 C 14.195 0.05 1 825 . 91 ILE HD1 H 1.070 0.02 1 826 . 91 ILE CG2 C 16.324 0.05 1 827 . 91 ILE HG2 H 0.743 0.02 1 828 . 91 ILE C C 175.866 0.05 1 829 . 92 THR N N 126.646 0.05 1 830 . 92 THR H H 8.754 0.02 1 831 . 92 THR CA C 61.174 0.05 1 832 . 92 THR HA H 5.192 0.02 1 833 . 92 THR CB C 70.278 0.05 1 834 . 92 THR HB H 3.748 0.02 1 835 . 92 THR CG2 C 20.763 0.05 1 836 . 92 THR HG2 H 1.020 0.02 1 837 . 92 THR C C 177.113 0.05 1 838 . 93 THR N N 123.563 0.05 1 839 . 93 THR H H 8.887 0.02 1 840 . 93 THR CA C 57.826 0.05 1 841 . 93 THR HA H 5.428 0.02 1 842 . 93 THR CB C 71.613 0.05 1 843 . 93 THR HB H 3.654 0.02 1 844 . 93 THR CG2 C 20.580 0.05 1 845 . 93 THR HG2 H 1.245 0.02 1 846 . 93 THR C C 178.667 0.05 1 847 . 94 ASN N N 127.386 0.05 1 848 . 94 ASN H H 7.211 0.02 1 849 . 94 ASN CA C 52.652 0.05 1 850 . 94 ASN HA H 5.450 0.02 1 851 . 94 ASN CB C 43.038 0.05 1 852 . 94 ASN HB3 H 2.667 0.02 2 853 . 94 ASN HB2 H 3.038 0.02 2 854 . 94 ASN C C 176.690 0.05 1 855 . 95 LYS N N 118.013 0.05 1 856 . 95 LYS H H 8.723 0.02 1 857 . 95 LYS CA C 56.658 0.05 1 858 . 95 LYS HA H 3.412 0.02 1 859 . 95 LYS CB C 29.850 0.05 1 860 . 95 LYS HB3 H 2.000 0.02 2 861 . 95 LYS HB2 H 2.050 0.02 2 862 . 95 LYS CG C 25.412 0.05 1 863 . 95 LYS HG3 H 1.360 0.02 2 864 . 95 LYS HG2 H 1.430 0.02 2 865 . 95 LYS CD C 29.709 0.05 1 866 . 95 LYS HD3 H 1.720 0.02 1 867 . 95 LYS HD2 H 1.720 0.02 1 868 . 95 LYS CE C 42.236 0.05 1 869 . 95 LYS HE3 H 3.120 0.02 1 870 . 95 LYS HE2 H 3.120 0.02 1 871 . 95 LYS C C 174.955 0.05 1 872 . 96 VAL N N 122.453 0.05 1 873 . 96 VAL H H 8.905 0.02 1 874 . 96 VAL CA C 60.731 0.05 1 875 . 96 VAL HA H 3.561 0.02 1 876 . 96 VAL CB C 32.722 0.05 1 877 . 96 VAL HB H 1.593 0.02 1 878 . 96 VAL CG2 C 22.741 0.05 1 879 . 96 VAL HG2 H 0.886 0.02 1 880 . 96 VAL CG1 C 20.337 0.05 1 881 . 96 VAL HG1 H 0.590 0.02 1 882 . 96 VAL C C 174.644 0.05 1 883 . 97 PRO CA C 62.561 0.05 1 884 . 97 PRO HA H 4.660 0.02 1 885 . 97 PRO CB C 32.625 0.05 1 886 . 97 PRO HB3 H 2.116 0.02 2 887 . 97 PRO HB2 H 1.720 0.02 2 888 . 97 PRO CG C 27.112 0.05 1 889 . 97 PRO HG3 H 0.926 0.02 2 890 . 97 PRO HG2 H 1.090 0.02 2 891 . 97 PRO CD C 50.400 0.05 1 892 . 97 PRO HD3 H 3.040 0.02 1 893 . 97 PRO HD2 H 3.040 0.02 1 894 . 97 PRO C C 173.954 0.05 1 895 . 98 GLN N N 127.824 0.05 1 896 . 98 GLN H H 10.062 0.02 1 897 . 98 GLN CA C 61.752 0.05 1 898 . 98 GLN HA H 3.520 0.02 1 899 . 98 GLN CB C 28.674 0.05 1 900 . 98 GLN HB3 H 2.140 0.02 2 901 . 98 GLN HB2 H 1.900 0.02 2 902 . 98 GLN CG C 33.649 0.05 1 903 . 98 GLN HG3 H 2.680 0.02 1 904 . 98 GLN HG2 H 2.680 0.02 1 905 . 98 GLN C C 172.355 0.05 1 906 . 99 SER N N 115.670 0.05 1 907 . 99 SER H H 9.089 0.02 1 908 . 99 SER CA C 61.198 0.05 1 909 . 99 SER HA H 4.090 0.02 1 910 . 99 SER CB C 61.999 0.05 1 911 . 99 SER HB3 H 3.900 0.02 1 912 . 99 SER HB2 H 3.900 0.02 1 913 . 99 SER C C 172.678 0.05 1 914 . 100 ALA N N 126.153 0.05 1 915 . 100 ALA H H 6.708 0.02 1 916 . 100 ALA CA C 53.797 0.05 1 917 . 100 ALA HA H 4.148 0.02 1 918 . 100 ALA CB C 19.002 0.05 1 919 . 100 ALA HB H 1.115 0.02 1 920 . 101 CYS N N 123.070 0.05 1 921 . 101 CYS H H 8.940 0.02 1 922 . 101 CYS CA C 60.101 0.05 1 923 . 101 CYS HA H 3.887 0.02 1 924 . 101 CYS CB C 38.755 0.05 1 925 . 101 CYS HB3 H 2.660 0.02 1 926 . 101 CYS HB2 H 2.660 0.02 1 927 . 101 CYS C C 173.435 0.05 1 928 . 102 VAL N N 125.906 0.05 1 929 . 102 VAL H H 7.932 0.02 1 930 . 102 VAL CA C 66.422 0.05 1 931 . 102 VAL HA H 3.505 0.02 1 932 . 102 VAL CB C 31.955 0.05 1 933 . 102 VAL HB H 2.230 0.02 1 934 . 102 VAL CG2 C 21.940 0.05 1 935 . 102 VAL HG2 H 0.927 0.02 1 936 . 102 VAL CG1 C 20.604 0.05 1 937 . 102 VAL HG1 H 0.900 0.02 1 938 . 102 VAL C C 172.174 0.05 1 939 . 103 SER N N 119.000 0.05 1 940 . 103 SER H H 8.015 0.02 1 941 . 103 SER CA C 58.831 0.05 1 942 . 103 SER HA H 4.088 0.02 1 943 . 103 SER CB C 63.104 0.05 1 944 . 103 SER HB3 H 3.919 0.02 1 945 . 103 SER HB2 H 3.919 0.02 1 946 . 103 SER C C 173.000 0.05 1 947 . 104 ILE N N 123.810 0.05 1 948 . 104 ILE H H 9.624 0.02 1 949 . 104 ILE CA C 65.293 0.05 1 950 . 104 ILE HA H 3.950 0.02 1 951 . 104 ILE CB C 38.130 0.05 1 952 . 104 ILE HB H 1.970 0.02 1 953 . 104 ILE CG1 C 30.278 0.05 1 954 . 104 ILE HG13 H 2.140 0.02 1 955 . 104 ILE HG12 H 2.140 0.02 1 956 . 104 ILE CD1 C 15.490 0.05 1 957 . 104 ILE HD1 H 1.300 0.02 1 958 . 104 ILE CG2 C 18.701 0.05 1 959 . 104 ILE HG2 H 1.170 0.02 1 960 . 104 ILE C C 172.296 0.05 1 961 . 105 SER N N 118.383 0.05 1 962 . 105 SER H H 8.100 0.02 1 963 . 105 SER CA C 64.136 0.05 1 964 . 105 SER HA H 3.842 0.02 1 965 . 105 SER CB C 62.200 0.05 1 966 . 105 SER HB3 H 3.935 0.02 1 967 . 105 SER HB2 H 3.935 0.02 1 968 . 105 SER C C 173.641 0.05 1 969 . 106 THR N N 116.259 0.05 1 970 . 106 THR H H 7.593 0.02 1 971 . 106 THR CA C 65.648 0.05 1 972 . 106 THR HA H 4.030 0.02 1 973 . 106 THR CB C 68.468 0.05 1 974 . 106 THR HB H 4.147 0.02 1 975 . 106 THR CG2 C 21.829 0.05 1 976 . 106 THR HG2 H 1.177 0.02 1 977 . 106 THR C C 172.300 0.05 1 978 . 107 GLY N N 114.314 0.05 1 979 . 107 GLY H H 8.216 0.02 1 980 . 107 GLY CA C 47.619 0.05 1 981 . 107 GLY HA3 H 3.772 0.02 2 982 . 107 GLY HA2 H 3.941 0.02 2 983 . 107 GLY C C 173.431 0.05 1 984 . 108 MET N N 123.440 0.05 1 985 . 108 MET H H 8.959 0.02 1 986 . 108 MET CA C 56.391 0.05 1 987 . 108 MET HA H 4.280 0.02 1 988 . 108 MET CB C 30.454 0.05 1 989 . 108 MET HB3 H 2.131 0.02 1 990 . 108 MET HB2 H 2.131 0.02 1 991 . 108 MET CG C 32.500 0.05 1 992 . 108 MET HG3 H 2.500 0.02 2 993 . 108 MET HG2 H 1.765 0.02 2 994 . 108 MET CE C 16.800 0.05 1 995 . 108 MET HE H 1.360 0.02 1 996 . 108 MET C C 170.125 0.05 1 997 . 109 SER N N 119.123 0.05 1 998 . 109 SER H H 7.870 0.02 1 999 . 109 SER CA C 61.096 0.05 1 1000 . 109 SER HA H 4.252 0.02 1 1001 . 109 SER CB C 63.391 0.05 1 1002 . 109 SER HB3 H 3.970 0.02 1 1003 . 109 SER HB2 H 3.970 0.02 1 1004 . 109 SER C C 173.544 0.05 1 1005 . 110 ARG N N 120.727 0.05 1 1006 . 110 ARG H H 8.267 0.02 1 1007 . 110 ARG CA C 58.872 0.05 1 1008 . 110 ARG HA H 4.220 0.02 1 1009 . 110 ARG CB C 30.751 0.05 1 1010 . 110 ARG HB3 H 2.000 0.02 1 1011 . 110 ARG HB2 H 2.000 0.02 1 1012 . 110 ARG CG C 27.436 0.05 1 1013 . 110 ARG HG3 H 1.747 0.02 2 1014 . 110 ARG HG2 H 1.905 0.02 2 1015 . 110 ARG CD C 43.348 0.05 1 1016 . 110 ARG HD3 H 3.246 0.02 1 1017 . 110 ARG HD2 H 3.246 0.02 1 1018 . 110 ARG C C 171.688 0.05 1 1019 . 111 SER N N 113.120 0.05 1 1020 . 111 SER H H 8.080 0.02 1 1021 . 111 SER CA C 59.426 0.05 1 1022 . 111 SER HA H 4.700 0.02 1 1023 . 111 SER CB C 64.864 0.05 1 1024 . 111 SER HB3 H 3.935 0.02 2 1025 . 111 SER HB2 H 4.032 0.02 2 1026 . 111 SER C C 174.485 0.05 1 1027 . 112 GLY N N 110.121 0.05 1 1028 . 112 GLY H H 7.831 0.02 1 1029 . 112 GLY CA C 46.471 0.05 1 1030 . 112 GLY HA3 H 4.124 0.02 1 1031 . 112 GLY HA2 H 4.124 0.02 1 1032 . 112 GLY C C 175.378 0.05 1 1033 . 113 GLY N N 110.737 0.05 1 1034 . 113 GLY H H 8.691 0.02 1 1035 . 113 GLY CA C 46.539 0.05 1 1036 . 113 GLY HA3 H 4.010 0.02 1 1037 . 113 GLY HA2 H 4.010 0.02 1 1038 . 113 GLY C C 175.138 0.05 1 1039 . 114 THR N N 112.834 0.05 1 1040 . 114 THR H H 8.233 0.02 1 1041 . 114 THR CA C 61.480 0.05 1 1042 . 114 THR HA H 4.012 0.02 1 1043 . 114 THR CB C 69.705 0.05 1 1044 . 114 THR HB H 4.308 0.02 1 1045 . 114 THR CG2 C 21.873 0.05 1 1046 . 114 THR HG2 H 0.920 0.02 1 1047 . 114 THR C C 175.759 0.05 1 1048 . 115 SER N N 117.273 0.05 1 1049 . 115 SER H H 8.971 0.02 1 1050 . 115 SER CA C 57.095 0.05 1 1051 . 115 SER HA H 4.610 0.02 1 1052 . 115 SER CB C 63.286 0.05 1 1053 . 115 SER HB3 H 3.826 0.02 2 1054 . 115 SER HB2 H 3.630 0.02 2 1055 . 115 SER C C 176.377 0.05 1 1056 . 116 GLY N N 111.107 0.05 1 1057 . 116 GLY H H 7.391 0.02 1 1058 . 116 GLY CA C 45.945 0.05 1 1059 . 116 GLY HA3 H 3.890 0.02 2 1060 . 116 GLY HA2 H 4.299 0.02 2 1061 . 116 GLY C C 178.725 0.05 1 1062 . 117 ILE N N 123.563 0.05 1 1063 . 117 ILE H H 7.680 0.02 1 1064 . 117 ILE CA C 60.359 0.05 1 1065 . 117 ILE HA H 4.950 0.02 1 1066 . 117 ILE CB C 44.106 0.05 1 1067 . 117 ILE HB H 1.405 0.02 1 1068 . 117 ILE CG1 C 28.930 0.05 1 1069 . 117 ILE HG13 H 1.913 0.02 1 1070 . 117 ILE HG12 H 1.913 0.02 1 1071 . 117 ILE CD1 C 14.550 0.05 1 1072 . 117 ILE HD1 H 0.871 0.02 1 1073 . 117 ILE CG2 C 16.594 0.05 1 1074 . 117 ILE HG2 H 0.891 0.02 1 1075 . 117 ILE C C 176.690 0.05 1 1076 . 118 LYS N N 130.592 0.05 1 1077 . 118 LYS H H 9.413 0.02 1 1078 . 118 LYS CA C 54.156 0.05 1 1079 . 118 LYS HA H 5.461 0.02 1 1080 . 118 LYS CB C 35.293 0.05 1 1081 . 118 LYS HB3 H 1.603 0.02 1 1082 . 118 LYS HB2 H 1.603 0.02 1 1083 . 118 LYS CG C 24.969 0.05 1 1084 . 118 LYS HG3 H 0.994 0.02 1 1085 . 118 LYS HG2 H 0.994 0.02 1 1086 . 118 LYS CD C 29.874 0.05 1 1087 . 118 LYS HD3 H 1.390 0.02 2 1088 . 118 LYS HD2 H 1.450 0.02 2 1089 . 118 LYS CE C 41.635 0.05 1 1090 . 118 LYS HE3 H 2.698 0.02 2 1091 . 118 LYS HE2 H 2.810 0.02 2 1092 . 118 LYS C C 174.398 0.05 1 1093 . 119 ILE N N 125.043 0.05 1 1094 . 119 ILE H H 8.260 0.02 1 1095 . 119 ILE CA C 60.669 0.05 1 1096 . 119 ILE HA H 4.341 0.02 1 1097 . 119 ILE CB C 38.758 0.05 1 1098 . 119 ILE HB H 2.273 0.02 1 1099 . 119 ILE CG1 C 26.665 0.05 1 1100 . 119 ILE HG13 H 1.550 0.02 1 1101 . 119 ILE HG12 H 1.550 0.02 1 1102 . 119 ILE CD1 C 13.394 0.05 1 1103 . 119 ILE HD1 H 0.952 0.02 1 1104 . 119 ILE CG2 C 17.400 0.05 1 1105 . 119 ILE HG2 H 0.821 0.02 1 1106 . 119 ILE C C 174.022 0.05 1 1107 . 120 ASN N N 128.206 0.05 1 1108 . 120 ASN H H 9.335 0.02 1 1109 . 120 ASN CA C 55.970 0.05 1 1110 . 120 ASN HA H 4.337 0.02 1 1111 . 120 ASN CB C 37.429 0.05 1 1112 . 120 ASN HB3 H 2.960 0.02 2 1113 . 120 ASN HB2 H 3.186 0.02 2 1114 . 120 ASN C C 175.250 0.05 1 1115 . 121 GLY N N 110.244 0.05 1 1116 . 121 GLY H H 8.768 0.02 1 1117 . 121 GLY CA C 45.733 0.05 1 1118 . 121 GLY HA3 H 3.901 0.02 1 1119 . 121 GLY HA2 H 3.901 0.02 1 1120 . 121 GLY C C 176.539 0.05 1 1121 . 122 ASN N N 121.960 0.05 1 1122 . 122 ASN H H 8.132 0.02 1 1123 . 122 ASN CA C 53.186 0.05 1 1124 . 122 ASN HA H 4.561 0.02 1 1125 . 122 ASN CB C 39.559 0.05 1 1126 . 122 ASN HB3 H 3.230 0.02 2 1127 . 122 ASN HB2 H 2.375 0.02 2 1128 . 122 ASN C C 177.565 0.05 1 1129 . 123 ASN N N 126.153 0.05 1 1130 . 123 ASN H H 8.859 0.02 1 1131 . 123 ASN CA C 52.919 0.05 1 1132 . 123 ASN HA H 4.590 0.02 1 1133 . 123 ASN CB C 39.569 0.05 1 1134 . 123 ASN HB3 H 2.530 0.02 2 1135 . 123 ASN HB2 H 2.834 0.02 2 1136 . 123 ASN C C 175.663 0.05 1 1137 . 124 HIS N N 127.509 0.05 1 1138 . 124 HIS H H 8.661 0.02 1 1139 . 124 HIS CA C 54.443 0.05 1 1140 . 124 HIS HA H 4.950 0.02 1 1141 . 124 HIS CB C 26.555 0.05 1 1142 . 124 HIS HB3 H 2.905 0.02 2 1143 . 124 HIS HB2 H 3.622 0.02 2 1144 . 124 HIS C C 173.710 0.05 1 1145 . 125 THR N N 122.946 0.05 1 1146 . 125 THR H H 8.702 0.02 1 1147 . 125 THR CA C 64.771 0.05 1 1148 . 125 THR HA H 4.120 0.02 1 1149 . 125 THR CB C 68.678 0.05 1 1150 . 125 THR HB H 4.305 0.02 1 1151 . 125 THR CG2 C 21.403 0.05 1 1152 . 125 THR HG2 H 1.180 0.02 1 1153 . 125 THR C C 176.647 0.05 1 1154 . 126 ASP N N 120.110 0.05 1 1155 . 126 ASP H H 8.043 0.02 1 1156 . 126 ASP CA C 52.919 0.05 1 1157 . 126 ASP HA H 4.500 0.02 1 1158 . 126 ASP CB C 40.100 0.05 1 1159 . 126 ASP HB3 H 2.666 0.02 2 1160 . 126 ASP HB2 H 2.950 0.02 2 1161 . 126 ASP C C 174.306 0.05 1 1162 . 127 ALA N N 119.247 0.05 1 1163 . 127 ALA H H 8.092 0.02 1 1164 . 127 ALA CA C 53.105 0.05 1 1165 . 127 ALA HA H 3.640 0.02 1 1166 . 127 ALA CB C 18.177 0.05 1 1167 . 127 ALA HB H 1.322 0.02 1 1168 . 127 ALA C C 175.027 0.05 1 1169 . 128 LYS N N 123.440 0.05 1 1170 . 128 LYS H H 7.998 0.02 1 1171 . 128 LYS CA C 55.923 0.05 1 1172 . 128 LYS HA H 4.122 0.02 1 1173 . 128 LYS CB C 31.925 0.05 1 1174 . 128 LYS HB3 H 1.620 0.02 2 1175 . 128 LYS HB2 H 1.740 0.02 2 1176 . 128 LYS CG C 24.441 0.05 1 1177 . 128 LYS HG3 H 1.300 0.02 2 1178 . 128 LYS HG2 H 1.170 0.02 2 1179 . 128 LYS CD C 28.853 0.05 1 1180 . 128 LYS HD3 H 1.624 0.02 1 1181 . 128 LYS HD2 H 1.624 0.02 1 1182 . 128 LYS CE C 42.131 0.05 1 1183 . 128 LYS HE3 H 2.952 0.02 1 1184 . 128 LYS HE2 H 2.952 0.02 1 1185 . 128 LYS C C 175.863 0.05 1 1186 . 129 VAL N N 126.399 0.05 1 1187 . 129 VAL H H 8.021 0.02 1 1188 . 129 VAL CA C 62.266 0.05 1 1189 . 129 VAL HA H 3.690 0.02 1 1190 . 129 VAL CB C 33.781 0.05 1 1191 . 129 VAL HB H 1.732 0.02 1 1192 . 129 VAL CG2 C 20.604 0.05 1 1193 . 129 VAL HG2 H 0.400 0.02 1 1194 . 129 VAL CG1 C 21.773 0.05 1 1195 . 129 VAL HG1 H 0.656 0.02 1 1196 . 129 VAL C C 175.841 0.05 1 1197 . 130 THR N N 117.643 0.05 1 1198 . 130 THR H H 6.454 0.02 1 1199 . 130 THR CA C 59.228 0.05 1 1200 . 130 THR HA H 4.560 0.02 1 1201 . 130 THR CB C 71.559 0.05 1 1202 . 130 THR HB H 4.760 0.02 1 1203 . 130 THR CG2 C 21.816 0.05 1 1204 . 130 THR HG2 H 1.230 0.02 1 1205 . 130 THR C C 175.298 0.05 1 1206 . 131 ALA N N 126.646 0.05 1 1207 . 131 ALA H H 9.279 0.02 1 1208 . 131 ALA CA C 56.059 0.05 1 1209 . 131 ALA HA H 3.840 0.02 1 1210 . 131 ALA CB C 17.333 0.05 1 1211 . 131 ALA HB H 1.435 0.02 1 1212 . 131 ALA C C 170.169 0.05 1 1213 . 132 GLU N N 120.973 0.05 1 1214 . 132 GLU H H 8.690 0.02 1 1215 . 132 GLU CA C 60.005 0.05 1 1216 . 132 GLU HA H 3.957 0.02 1 1217 . 132 GLU CB C 29.010 0.05 1 1218 . 132 GLU HB3 H 1.916 0.02 2 1219 . 132 GLU HB2 H 2.051 0.02 2 1220 . 132 GLU CG C 36.549 0.05 1 1221 . 132 GLU HG3 H 2.260 0.02 2 1222 . 132 GLU HG2 H 2.309 0.02 2 1223 . 132 GLU C C 171.043 0.05 1 1224 . 133 ILE N N 123.563 0.05 1 1225 . 133 ILE H H 7.365 0.02 1 1226 . 133 ILE CA C 64.079 0.05 1 1227 . 133 ILE HA H 3.777 0.02 1 1228 . 133 ILE CB C 38.437 0.05 1 1229 . 133 ILE HB H 1.635 0.02 1 1230 . 133 ILE CG1 C 28.830 0.05 1 1231 . 133 ILE HG13 H 1.200 0.02 1 1232 . 133 ILE HG12 H 1.200 0.02 1 1233 . 133 ILE CD1 C 13.127 0.05 1 1234 . 133 ILE HD1 H 0.927 0.02 1 1235 . 133 ILE CG2 C 17.350 0.05 1 1236 . 133 ILE HG2 H 0.712 0.02 1 1237 . 133 ILE C C 171.946 0.05 1 1238 . 134 ALA N N 124.180 0.05 1 1239 . 134 ALA H H 8.590 0.02 1 1240 . 134 ALA CA C 55.254 0.05 1 1241 . 134 ALA HA H 3.825 0.02 1 1242 . 134 ALA CB C 19.344 0.05 1 1243 . 134 ALA HB H 1.420 0.02 1 1244 . 134 ALA C C 171.033 0.05 1 1245 . 135 SER N N 114.190 0.05 1 1246 . 135 SER H H 8.508 0.02 1 1247 . 135 SER CA C 61.988 0.05 1 1248 . 135 SER HA H 4.025 0.02 1 1249 . 135 SER CB C 63.067 0.05 1 1250 . 135 SER HB3 H 3.895 0.02 2 1251 . 135 SER HB2 H 3.987 0.02 2 1252 . 135 SER C C 175.272 0.05 1 1253 . 136 SER N N 116.040 0.05 1 1254 . 136 SER H H 7.292 0.02 1 1255 . 136 SER CA C 59.899 0.05 1 1256 . 136 SER HA H 4.480 0.02 1 1257 . 136 SER CB C 63.912 0.05 1 1258 . 136 SER HB3 H 3.980 0.02 2 1259 . 136 SER HB2 H 4.040 0.02 2 1260 . 136 SER C C 174.911 0.05 1 1261 . 137 GLU N N 122.083 0.05 1 1262 . 137 GLU H H 7.728 0.02 1 1263 . 137 GLU CA C 57.923 0.05 1 1264 . 137 GLU HA H 4.270 0.02 1 1265 . 137 GLU CB C 32.180 0.05 1 1266 . 137 GLU HB3 H 2.473 0.02 2 1267 . 137 GLU HB2 H 2.607 0.02 2 1268 . 137 GLU CG C 36.750 0.05 1 1269 . 137 GLU HG3 H 2.144 0.02 2 1270 . 137 GLU C C 172.913 0.05 1 1271 . 138 CYS N N 121.710 0.05 1 1272 . 138 CYS H H 8.299 0.02 1 1273 . 138 CYS CA C 56.138 0.05 1 1274 . 138 CYS HA H 4.622 0.02 1 1275 . 138 CYS CB C 40.990 0.05 1 1276 . 138 CYS HB3 H 2.695 0.02 2 1277 . 138 CYS HB2 H 3.187 0.02 2 1278 . 138 CYS C C 174.911 0.05 1 1279 . 139 THR N N 124.076 0.05 1 1280 . 139 THR H H 10.399 0.02 1 1281 . 139 THR CA C 61.300 0.05 1 1282 . 139 THR HA H 4.169 0.02 1 1283 . 139 THR CB C 70.506 0.05 1 1284 . 139 THR HB H 4.311 0.02 1 1285 . 139 THR CG2 C 22.070 0.05 1 1286 . 139 THR HG2 H 1.200 0.02 1 1287 . 139 THR C C 173.882 0.05 1 1288 . 140 ALA N N 126.276 0.05 1 1289 . 140 ALA H H 8.545 0.02 1 1290 . 140 ALA CA C 52.385 0.05 1 1291 . 140 ALA HA H 3.942 0.02 1 1292 . 140 ALA CB C 19.482 0.05 1 1293 . 140 ALA HB H 1.478 0.02 1 1294 . 140 ALA C C 172.623 0.05 1 1295 . 141 ASP N N 126.029 0.05 1 1296 . 141 ASP H H 8.783 0.02 1 1297 . 141 ASP CA C 54.453 0.05 1 1298 . 141 ASP HA H 4.618 0.02 1 1299 . 141 ASP CB C 41.168 0.05 1 1300 . 141 ASP HB3 H 2.570 0.02 2 1301 . 141 ASP HB2 H 2.660 0.02 2 1302 . 141 ASP C C 174.874 0.05 1 1303 . 142 ASN N N 123.316 0.05 1 1304 . 142 ASN H H 8.737 0.02 1 1305 . 142 ASN CA C 51.317 0.05 1 1306 . 142 ASN HA H 4.966 0.02 1 1307 . 142 ASN CB C 38.231 0.05 1 1308 . 142 ASN HB3 H 2.550 0.02 2 1309 . 142 ASN HB2 H 2.792 0.02 2 1310 . 142 ASN C C 174.482 0.05 1 1311 . 143 GLY N N 117.273 0.05 1 1312 . 143 GLY H H 8.658 0.02 1 1313 . 143 GLY CA C 47.174 0.05 1 1314 . 143 GLY HA3 H 3.650 0.02 2 1315 . 143 GLY HA2 H 4.050 0.02 2 1316 . 143 GLY C C 175.519 0.05 1 1317 . 144 ARG N N 128.743 0.05 1 1318 . 144 ARG H H 8.788 0.02 1 1319 . 144 ARG CA C 55.790 0.05 1 1320 . 144 ARG HA H 4.300 0.02 1 1321 . 144 ARG CB C 30.086 0.05 1 1322 . 144 ARG HB3 H 1.700 0.02 2 1323 . 144 ARG HB2 H 1.930 0.02 2 1324 . 144 ARG CG C 27.080 0.05 1 1325 . 144 ARG HG3 H 1.480 0.02 2 1326 . 144 ARG HG2 H 1.570 0.02 2 1327 . 144 ARG CD C 43.205 0.05 1 1328 . 144 ARG HD3 H 3.025 0.02 1 1329 . 144 ARG HD2 H 3.025 0.02 1 1330 . 144 ARG C C 174.640 0.05 1 1331 . 145 THR N N 119.493 0.05 1 1332 . 145 THR H H 7.952 0.02 1 1333 . 145 THR CA C 62.800 0.05 1 1334 . 145 THR HA H 4.310 0.02 1 1335 . 145 THR CB C 70.278 0.05 1 1336 . 145 THR HB H 4.278 0.02 1 1337 . 145 THR CG2 C 21.940 0.05 1 1338 . 145 THR HG2 H 1.405 0.02 1 1339 . 145 THR C C 176.729 0.05 1 1340 . 146 GLY N N 117.148 0.05 1 1341 . 146 GLY H H 9.488 0.02 1 1342 . 146 GLY CA C 43.611 0.05 1 1343 . 146 GLY HA3 H 4.040 0.02 2 1344 . 146 GLY HA2 H 4.570 0.02 2 1345 . 146 GLY C C 176.006 0.05 1 1346 . 147 THR N N 112.217 0.05 1 1347 . 147 THR H H 9.599 0.02 1 1348 . 147 THR CA C 60.397 0.05 1 1349 . 147 THR HA H 4.403 0.02 1 1350 . 147 THR CB C 70.545 0.05 1 1351 . 147 THR HB H 4.606 0.02 1 1352 . 147 THR CG2 C 21.147 0.05 1 1353 . 147 THR HG2 H 1.221 0.02 1 1354 . 147 THR C C 175.522 0.05 1 1355 . 148 ASN N N 120.973 0.05 1 1356 . 148 ASN H H 7.852 0.02 1 1357 . 148 ASN CA C 54.518 0.05 1 1358 . 148 ASN HA H 5.567 0.02 1 1359 . 148 ASN CB C 41.504 0.05 1 1360 . 148 ASN HB3 H 2.061 0.02 2 1361 . 148 ASN HB2 H 3.092 0.02 2 1362 . 148 ASN C C 175.783 0.05 1 1363 . 149 THR N N 120.850 0.05 1 1364 . 149 THR H H 8.789 0.02 1 1365 . 149 THR CA C 62.016 0.05 1 1366 . 149 THR HA H 4.903 0.02 1 1367 . 149 THR CB C 70.258 0.05 1 1368 . 149 THR HB H 3.953 0.02 1 1369 . 149 THR CG2 C 21.775 0.05 1 1370 . 149 THR HG2 H 1.010 0.02 1 1371 . 149 THR C C 176.708 0.05 1 1372 . 150 LEU N N 130.592 0.05 1 1373 . 150 LEU H H 8.656 0.02 1 1374 . 150 LEU CA C 53.186 0.05 1 1375 . 150 LEU HA H 5.247 0.02 1 1376 . 150 LEU CB C 44.540 0.05 1 1377 . 150 LEU HB3 H 0.978 0.02 2 1378 . 150 LEU HB2 H 1.405 0.02 2 1379 . 150 LEU CG C 28.500 0.05 1 1380 . 150 LEU HG H 1.560 0.02 1 1381 . 150 LEU CD1 C 26.300 0.05 1 1382 . 150 LEU HD1 H 0.950 0.02 1 1383 . 150 LEU CD2 C 26.500 0.05 1 1384 . 150 LEU HD2 H 1.060 0.02 1 1385 . 150 LEU C C 176.049 0.05 1 1386 . 151 VAL N N 121.960 0.05 1 1387 . 151 VAL H H 8.265 0.02 1 1388 . 151 VAL CA C 60.211 0.05 1 1389 . 151 VAL HA H 4.677 0.02 1 1390 . 151 VAL CB C 34.532 0.05 1 1391 . 151 VAL HB H 1.710 0.02 1 1392 . 151 VAL CG2 C 20.550 0.05 1 1393 . 151 VAL HG2 H 0.840 0.02 1 1394 . 151 VAL CG1 C 20.620 0.05 1 1395 . 151 VAL HG1 H 0.740 0.02 1 1396 . 151 VAL C C 175.585 0.05 1 1397 . 152 PHE N N 129.606 0.05 1 1398 . 152 PHE H H 9.185 0.02 1 1399 . 152 PHE CA C 54.254 0.05 1 1400 . 152 PHE HA H 5.248 0.02 1 1401 . 152 PHE CB C 41.168 0.05 1 1402 . 152 PHE HB3 H 3.084 0.02 1 1403 . 152 PHE HB2 H 3.084 0.02 1 1404 . 152 PHE HD1 H 7.121 0.02 3 1405 . 152 PHE C C 176.412 0.05 1 1406 . 153 ASN N N 125.906 0.05 1 1407 . 153 ASN H H 8.592 0.02 1 1408 . 153 ASN CA C 52.916 0.05 1 1409 . 153 ASN HA H 4.822 0.02 1 1410 . 153 ASN CB C 40.634 0.05 1 1411 . 153 ASN HB3 H 2.198 0.02 2 1412 . 153 ASN HB2 H 2.381 0.02 2 1413 . 153 ASN C C 177.087 0.05 1 1414 . 154 TYR N N 123.193 0.05 1 1415 . 154 TYR H H 8.500 0.02 1 1416 . 154 TYR CA C 55.125 0.05 1 1417 . 154 TYR HA H 4.464 0.02 1 1418 . 154 TYR CB C 41.435 0.05 1 1419 . 154 TYR HB3 H 2.284 0.02 1 1420 . 154 TYR HB2 H 2.284 0.02 1 1421 . 154 TYR C C 174.908 0.05 1 1422 . 155 ASN N N 121.590 0.05 1 1423 . 155 ASN H H 8.199 0.02 1 1424 . 155 ASN CA C 53.241 0.05 1 1425 . 155 ASN HA H 4.858 0.02 1 1426 . 155 ASN CB C 39.833 0.05 1 1427 . 155 ASN HB3 H 2.663 0.02 2 1428 . 155 ASN HB2 H 2.899 0.02 2 1429 . 155 ASN C C 175.854 0.05 1 1430 . 156 GLY N N 116.410 0.05 1 1431 . 156 GLY H H 8.024 0.02 1 1432 . 156 GLY CA C 46.298 0.05 1 1433 . 156 GLY HA3 H 3.902 0.02 2 1434 . 156 GLY HA2 H 3.788 0.02 2 stop_ save_