data_6797 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the outer membrane lipoprotein (OmlA) from Xanthomonas axonopodis pv citri ; _BMRB_accession_number 6797 _BMRB_flat_file_name bmr6797.str _Entry_type original _Submission_date 2005-08-29 _Accession_date 2005-08-29 _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 Vanini Marina 'M. T.' . 2 Benedetti Celso E. . 3 Spisni Alberto . . 4 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" 733 "13C chemical shifts" 530 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 update BMRB 'complete entry citation' 2006-04-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Assignment of the Outer Membrane Lipoprotein (OmlA) from Xanthomonas axonopodis pv citri. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16596342 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vanini Marina 'M. T.' . 2 Benedetti Celso E. . 3 Spisni Alberto . . 4 Pertinhez Thelma 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 34 _Page_last 34 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OmlA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OmlA $Outer_membrane_lipoprotein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Outer_membrane_lipoprotein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OmlA _Molecular_mass 13583.3 _Mol_thiol_state 'not present' loop_ _Biological_function unknown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MAGSGIIYKQPIYQGNLIKQ NAVEQLQVGQSKQQVSALLG TPSIPDPFHAQRWDYTSTQR VDRLARTEIKNFTVFFENEQ VVRWEGDYFPSQDEQLAKAA PKQFGRNLARDKKKQRGR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLY 4 SER 5 GLY 6 ILE 7 ILE 8 TYR 9 LYS 10 GLN 11 PRO 12 ILE 13 TYR 14 GLN 15 GLY 16 ASN 17 LEU 18 ILE 19 LYS 20 GLN 21 ASN 22 ALA 23 VAL 24 GLU 25 GLN 26 LEU 27 GLN 28 VAL 29 GLY 30 GLN 31 SER 32 LYS 33 GLN 34 GLN 35 VAL 36 SER 37 ALA 38 LEU 39 LEU 40 GLY 41 THR 42 PRO 43 SER 44 ILE 45 PRO 46 ASP 47 PRO 48 PHE 49 HIS 50 ALA 51 GLN 52 ARG 53 TRP 54 ASP 55 TYR 56 THR 57 SER 58 THR 59 GLN 60 ARG 61 VAL 62 ASP 63 ARG 64 LEU 65 ALA 66 ARG 67 THR 68 GLU 69 ILE 70 LYS 71 ASN 72 PHE 73 THR 74 VAL 75 PHE 76 PHE 77 GLU 78 ASN 79 GLU 80 GLN 81 VAL 82 VAL 83 ARG 84 TRP 85 GLU 86 GLY 87 ASP 88 TYR 89 PHE 90 PRO 91 SER 92 GLN 93 ASP 94 GLU 95 GLN 96 LEU 97 ALA 98 LYS 99 ALA 100 ALA 101 PRO 102 LYS 103 GLN 104 PHE 105 GLY 106 ARG 107 ASN 108 LEU 109 ALA 110 ARG 111 ASP 112 LYS 113 LYS 114 LYS 115 GLN 116 ARG 117 GLY 118 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2PXG "Nmr Solution Structure Of Omla" 100.00 118 100.00 100.00 2.97e-80 EMBL CAJ23191 "putative outer membrane protein [Xanthomonas campestris pv. vesicatoria str. 85-10]" 99.15 131 98.29 98.29 1.65e-78 EMBL CCF66967 "outer membrane protein [Xanthomonas axonopodis pv. punicae str. LMG 859]" 99.15 131 99.15 99.15 3.67e-79 EMBL CCG35991 "outer membrane protein [Xanthomonas citri pv. mangiferaeindicae LMG 941]" 99.15 131 99.15 99.15 3.67e-79 EMBL CDF62460 "outer membrane lipoprotein A-OmlA [Xanthomonas fuscans subsp. fuscans]" 99.15 131 98.29 98.29 1.57e-78 EMBL CDN18877 "outer membrane protein [Xanthomonas campestris pv. viticola]" 99.15 131 99.15 99.15 3.67e-79 GB AAM36385 "outer membrane protein [Xanthomonas axonopodis pv. citri str. 306]" 99.15 131 99.15 99.15 3.67e-79 GB AEO41768 "outer membrane protein [Xanthomonas axonopodis pv. citrumelo F1]" 99.15 131 98.29 98.29 1.65e-78 GB AGH77020 "hypothetical protein XAC29_07640 [Xanthomonas axonopodis Xac29-1]" 99.15 131 99.15 99.15 3.67e-79 GB AGI08588 "Small protein A (tmRNA-binding) [Xanthomonas citri subsp. citri Aw12879]" 99.15 131 99.15 99.15 3.67e-79 GB AJD68111 "Beta-barrel assembly machine subunit BamE [Xanthomonas citri subsp. citri A306]" 99.15 131 99.15 99.15 3.67e-79 REF NP_641849 "hypothetical protein XAC1516 [Xanthomonas axonopodis pv. citri str. 306]" 99.15 131 99.15 99.15 3.67e-79 REF WP_003483624 "MULTISPECIES: membrane protein [Xanthomonas]" 99.15 131 99.15 99.15 3.67e-79 REF WP_007964666 "membrane protein [Xanthomonas fuscans]" 99.15 131 98.29 98.29 1.57e-78 REF WP_007973263 "membrane protein [Xanthomonas fuscans]" 99.15 131 97.44 97.44 8.88e-78 REF WP_008577244 "MULTISPECIES: membrane protein [Xanthomonas]" 99.15 131 98.29 98.29 1.65e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Outer_membrane_lipoprotein 'Xanthomonas axonopodis pv citri' 346 Bacteria . Xanthomonas 'axonopodis pv citri' 306 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 $Outer_membrane_lipoprotein 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM OmlA, 100 mM NaH2PO4 pH 5.8 , 0.05% nAn3, 5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Outer_membrane_lipoprotein 0.3 mM '[U-15N; U-13C]' NaH2PO4 100 mM . nAn3 0.05 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0 _Details 'program for the visualization and analysis of NMR datasets' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N13CA_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13CA _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCOCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_TOCSY-NHSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-NHSQC _Sample_label . save_ save_NOESY-NHSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-NHSQC _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-NOESY _Sample_label . save_ save_1H15N13CA _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N13CA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '300 mM Omla, 100 mM NaH2PO4 pH 5.8, 0.05% NaN3, 5% D2O, 25?C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.1 pH temperature 298 . 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_omla _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name OmlA _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 1 MET HA H 4.48 0.02 1 2 1 1 MET HB2 H 1.974 0.02 2 3 1 1 MET HB3 H 2.058 0.02 2 4 1 1 MET HG2 H 2.562 0.02 2 5 1 1 MET HG3 H 2.514 0.02 2 6 1 1 MET HE H 2.101 0.02 1 7 1 1 MET C C 176.079 0.2 1 8 1 1 MET CA C 54.659 0.2 1 9 1 1 MET CB C 32.331 0.2 1 10 1 1 MET CG C 31.148 0.2 1 11 1 1 MET CE C 16.205 0.2 1 12 2 2 ALA H H 8.479 0.02 1 13 2 2 ALA HA H 4.372 0.02 1 14 2 2 ALA HB H 1.433 0.02 1 15 2 2 ALA C C 178.389 0.2 1 16 2 2 ALA CA C 52.02 0.2 1 17 2 2 ALA CB C 18.594 0.2 1 18 2 2 ALA N N 127.051 0.1 1 19 3 3 GLY H H 8.467 0.02 1 20 3 3 GLY HA2 H 4.016 0.02 1 21 3 3 GLY HA3 H 4.016 0.02 1 22 3 3 GLY C C 174.601 0.2 1 23 3 3 GLY CA C 44.859 0.2 1 24 3 3 GLY N N 109.655 0.1 1 25 4 4 SER H H 8.292 0.02 1 26 4 4 SER HA H 4.473 0.02 1 27 4 4 SER HB2 H 3.834 0.02 1 28 4 4 SER HB3 H 3.834 0.02 1 29 4 4 SER C C 175.401 0.2 1 30 4 4 SER CA C 57.82 0.2 1 31 4 4 SER CB C 63.348 0.2 1 32 4 4 SER N N 116.442 0.1 1 33 5 5 GLY H H 8.544 0.02 1 34 5 5 GLY HA2 H 3.989 0.02 1 35 5 5 GLY HA3 H 3.989 0.02 1 36 5 5 GLY C C 174.155 0.2 1 37 5 5 GLY CA C 44.83 0.2 1 38 5 5 GLY N N 111.759 0.1 1 39 6 6 ILE H H 7.913 0.02 1 40 6 6 ILE HA H 4.122 0.02 1 41 6 6 ILE HB H 1.741 0.02 1 42 6 6 ILE HG12 H 1.109 0.02 1 43 6 6 ILE HG13 H 1.4 0.02 1 44 6 6 ILE HG2 H 0.715 0.02 1 45 6 6 ILE HD1 H 0.819 0.02 1 46 6 6 ILE C C 176.208 0.2 1 47 6 6 ILE CA C 60.362 0.2 1 48 6 6 ILE CB C 38.091 0.2 1 49 6 6 ILE CG1 C 26.719 0.2 4 50 6 6 ILE CG2 C 16.817 0.2 1 51 6 6 ILE CD1 C 12.282 0.2 1 52 6 6 ILE N N 121.383 0.1 1 53 7 7 ILE H H 8.137 0.02 1 54 7 7 ILE HA H 4.138 0.02 1 55 7 7 ILE HB H 1.775 0.02 1 56 7 7 ILE HG12 H 1.116 0.02 1 57 7 7 ILE HG13 H 1.422 0.02 1 58 7 7 ILE HG2 H 0.796 0.02 1 59 7 7 ILE HD1 H 0.813 0.02 1 60 7 7 ILE C C 175.951 0.2 1 61 7 7 ILE CA C 60.107 0.2 1 62 7 7 ILE CB C 37.88 0.2 1 63 7 7 ILE CG1 C 26.582 0.2 4 64 7 7 ILE CG2 C 16.679 0.2 1 65 7 7 ILE CD1 C 12.129 0.2 1 66 7 7 ILE N N 126.232 0.1 1 67 8 8 TYR H H 8.312 0.02 1 68 8 8 TYR HA H 4.566 0.02 1 69 8 8 TYR HB2 H 2.883 0.02 2 70 8 8 TYR HB3 H 3.011 0.02 2 71 8 8 TYR HD1 H 7.188 0.02 1 72 8 8 TYR HD2 H 7.188 0.02 1 73 8 8 TYR HE1 H 6.436 0.02 1 74 8 8 TYR HE2 H 6.436 0.02 1 75 8 8 TYR C C 175.566 0.2 1 76 8 8 TYR CA C 57.183 0.2 1 77 8 8 TYR CB C 38.053 0.2 1 78 8 8 TYR CD1 C 132.604 0.2 1 79 8 8 TYR CD2 C 132.604 0.2 1 80 8 8 TYR CE1 C 115.612 0.2 1 81 8 8 TYR CE2 C 115.612 0.2 1 82 8 8 TYR N N 126.549 0.1 1 83 9 9 LYS H H 8.195 0.02 1 84 9 9 LYS HA H 4.31 0.02 1 85 9 9 LYS HB2 H 1.746 0.02 1 86 9 9 LYS HB3 H 1.746 0.02 1 87 9 9 LYS HG2 H 1.392 0.02 1 88 9 9 LYS HG3 H 1.392 0.02 1 89 9 9 LYS HD2 H 1.702 0.02 1 90 9 9 LYS HD3 H 1.702 0.02 1 91 9 9 LYS HE2 H 3.018 0.02 1 92 9 9 LYS HE3 H 3.018 0.02 1 93 9 9 LYS C C 177.048 0.2 1 94 9 9 LYS CA C 55.061 0.2 1 95 9 9 LYS CB C 32.774 0.2 1 96 9 9 LYS CG C 24.17 0.2 1 97 9 9 LYS CD C 28.33 0.2 1 98 9 9 LYS CE C 41.282 0.2 1 99 9 9 LYS N N 125.092 0.1 1 100 10 10 GLN H H 8.736 0.02 1 101 10 10 GLN HA H 3.956 0.02 1 102 10 10 GLN HB2 H 2.098 0.02 2 103 10 10 GLN HB3 H 1.994 0.02 2 104 10 10 GLN HG2 H 2.345 0.02 1 105 10 10 GLN HG3 H 2.345 0.02 1 106 10 10 GLN HE21 H 6.38 0.02 2 107 10 10 GLN HE22 H 7.055 0.02 2 108 10 10 GLN CA C 57.272 0.2 1 109 10 10 GLN CB C 32.886 0.2 1 110 10 10 GLN CG C 32.886 0.2 1 111 10 10 GLN N N 124.325 0.1 1 112 10 10 GLN NE2 N 107.182 0.1 1 113 11 11 PRO HA H 4.33 0.02 1 114 11 11 PRO HB2 H 2.312 0.02 2 115 11 11 PRO HB3 H 1.902 0.02 2 116 11 11 PRO C C 176.593 0.2 1 117 11 11 PRO CA C 62.747 0.2 1 118 11 11 PRO CB C 31.836 0.2 1 119 12 12 ILE H H 8.127 0.02 1 120 12 12 ILE HA H 4.122 0.02 1 121 12 12 ILE HB H 1.766 0.02 1 122 12 12 ILE HG12 H 1.111 0.02 1 123 12 12 ILE HG13 H 1.397 0.02 1 124 12 12 ILE HG2 H 0.798 0.02 1 125 12 12 ILE HD1 H 0.819 0.02 1 126 12 12 ILE C C 176.885 0.2 1 127 12 12 ILE CA C 60.367 0.2 1 128 12 12 ILE CB C 38.19 0.2 1 129 12 12 ILE CG1 C 26.584 0.2 4 130 12 12 ILE CG2 C 16.997 0.2 1 131 12 12 ILE CD1 C 12.243 0.2 1 132 12 12 ILE N N 121.295 0.1 1 133 13 13 TYR H H 8.341 0.02 1 134 13 13 TYR HA H 4.75 0.02 1 135 13 13 TYR HB2 H 2.951 0.02 1 136 13 13 TYR HB3 H 2.951 0.02 1 137 13 13 TYR HD1 H 7.088 0.02 1 138 13 13 TYR HD2 H 7.088 0.02 1 139 13 13 TYR HE1 H 6.778 0.02 1 140 13 13 TYR HE2 H 6.778 0.02 1 141 13 13 TYR C C 175.951 0.2 1 142 13 13 TYR CA C 56.891 0.2 1 143 13 13 TYR CB C 38.629 0.2 1 144 13 13 TYR CD1 C 132.009 0.2 1 145 13 13 TYR CD2 C 132.009 0.2 1 146 13 13 TYR CE1 C 116.775 0.2 1 147 13 13 TYR CE2 C 116.775 0.2 1 148 13 13 TYR N N 125.673 0.1 1 149 14 14 GLN H H 8.405 0.02 1 150 14 14 GLN HA H 4.4 0.02 1 151 14 14 GLN HB2 H 1.937 0.02 2 152 14 14 GLN HB3 H 2.129 0.02 2 153 14 14 GLN HG2 H 2.29 0.02 1 154 14 14 GLN HG3 H 2.29 0.02 1 155 14 14 GLN HE21 H 6.856 0.02 2 156 14 14 GLN HE22 H 7.512 0.02 2 157 14 14 GLN C C 175.951 0.2 1 158 14 14 GLN CA C 54.817 0.2 1 159 14 14 GLN CB C 29.71 0.2 1 160 14 14 GLN CG C 33.733 0.2 1 161 14 14 GLN CD C 180.789 0.2 1 162 14 14 GLN N N 123.929 0.1 1 163 14 14 GLN NE2 N 111.254 0.1 1 164 15 15 GLY H H 7.855 0.02 1 165 15 15 GLY HA2 H 3.997 0.02 1 166 15 15 GLY HA3 H 3.997 0.02 1 167 15 15 GLY C C 173.899 0.2 1 168 15 15 GLY CA C 44.878 0.2 1 169 15 15 GLY N N 109.805 0.1 1 170 16 16 ASN H H 8.411 0.02 1 171 16 16 ASN HA H 4.801 0.02 1 172 16 16 ASN HB2 H 2.803 0.02 2 173 16 16 ASN HB3 H 2.916 0.02 2 174 16 16 ASN HD21 H 6.864 0.02 2 175 16 16 ASN HD22 H 7.641 0.02 2 176 16 16 ASN C C 174.925 0.2 1 177 16 16 ASN CA C 52.671 0.2 1 178 16 16 ASN CB C 38.489 0.2 1 179 16 16 ASN CG C 176.94 0.2 1 180 16 16 ASN N N 119.646 0.1 1 181 16 16 ASN ND2 N 112.644 0.1 1 182 17 17 LEU H H 8.195 0.02 1 183 17 17 LEU HA H 4.373 0.02 1 184 17 17 LEU HB2 H 1.657 0.02 2 185 17 17 LEU HB3 H 1.522 0.02 2 186 17 17 LEU HG H 1.578 0.02 1 187 17 17 LEU HD1 H 0.862 0.02 2 188 17 17 LEU HD2 H 0.862 0.02 2 189 17 17 LEU C C 177.234 0.2 1 190 17 17 LEU CA C 54.624 0.2 1 191 17 17 LEU CB C 41.636 0.2 1 192 17 17 LEU CG C 26.16 0.2 1 193 17 17 LEU CD1 C 22.183 0.2 1 194 17 17 LEU CD2 C 22.183 0.2 1 195 17 17 LEU N N 123.55 0.1 1 196 18 18 ILE H H 8.119 0.02 1 197 18 18 ILE HA H 4.037 0.02 1 198 18 18 ILE HB H 1.592 0.02 1 199 18 18 ILE HG12 H 1.042 0.02 1 200 18 18 ILE HG13 H 1.253 0.02 1 201 18 18 ILE HG2 H 0.415 0.02 1 202 18 18 ILE HD1 H 0.441 0.02 1 203 18 18 ILE C C 175.868 0.2 1 204 18 18 ILE CA C 59.96 0.2 1 205 18 18 ILE CB C 37.639 0.2 1 206 18 18 ILE CG1 C 26.582 0.2 4 207 18 18 ILE CG2 C 16.967 0.2 1 208 18 18 ILE CD1 C 11.732 0.2 1 209 18 18 ILE N N 123.494 0.1 1 210 19 19 LYS H H 8.193 0.02 1 211 19 19 LYS HA H 4.435 0.02 1 212 19 19 LYS HB2 H 1.718 0.02 1 213 19 19 LYS HB3 H 1.718 0.02 1 214 19 19 LYS HG2 H 1.401 0.02 1 215 19 19 LYS HG3 H 1.401 0.02 1 216 19 19 LYS HD2 H 1.7 0.02 1 217 19 19 LYS HD3 H 1.7 0.02 1 218 19 19 LYS C C 177.106 0.2 1 219 19 19 LYS CA C 55.016 0.2 1 220 19 19 LYS CB C 32.774 0.2 1 221 19 19 LYS CG C 24.1 0.2 1 222 19 19 LYS CD C 28.33 0.2 1 223 19 19 LYS N N 126.311 0.1 1 224 20 20 GLN H H 8.305 0.02 1 225 20 20 GLN HA H 4.56 0.02 1 226 20 20 GLN HB2 H 1.952 0.02 2 227 20 20 GLN HB3 H 2.103 0.02 2 228 20 20 GLN HG2 H 2.422 0.02 1 229 20 20 GLN HG3 H 2.422 0.02 1 230 20 20 GLN HE21 H 7.01 0.02 2 231 20 20 GLN HE22 H 7.603 0.02 2 232 20 20 GLN C C 176.412 0.2 1 233 20 20 GLN CA C 54.959 0.2 1 234 20 20 GLN CB C 28.343 0.2 1 235 20 20 GLN CG C 32.77 0.2 1 236 20 20 GLN CD C 180.276 0.2 1 237 20 20 GLN N N 123.767 0.1 1 238 20 20 GLN NE2 N 112.644 0.1 1 239 21 21 ASN H H 8.482 0.02 1 240 21 21 ASN HA H 4.498 0.02 1 241 21 21 ASN HB2 H 2.744 0.02 1 242 21 21 ASN HB3 H 2.744 0.02 1 243 21 21 ASN HD21 H 6.929 0.02 2 244 21 21 ASN HD22 H 7.673 0.02 2 245 21 21 ASN C C 175.247 0.2 1 246 21 21 ASN CA C 54.98 0.2 1 247 21 21 ASN CB C 37.319 0.2 1 248 21 21 ASN CG C 177.4 0.2 1 249 21 21 ASN N N 123.175 0.1 1 250 21 21 ASN ND2 N 113.24 0.1 1 251 22 22 ALA H H 8.471 0.02 1 252 22 22 ALA HA H 4.577 0.02 1 253 22 22 ALA HB H 1.385 0.02 1 254 22 22 ALA C C 178.912 0.2 1 255 22 22 ALA CA C 53.685 0.2 1 256 22 22 ALA CB C 19.123 0.2 1 257 22 22 ALA N N 124.76 0.1 1 258 23 23 VAL H H 7.427 0.02 1 259 23 23 VAL HA H 3.182 0.02 1 260 23 23 VAL HB H 1.695 0.02 1 261 23 23 VAL HG1 H 0.229 0.02 2 262 23 23 VAL HG2 H 0.603 0.02 2 263 23 23 VAL C C 178.371 0.2 1 264 23 23 VAL CA C 64.387 0.2 1 265 23 23 VAL CB C 31.009 0.2 1 266 23 23 VAL CG1 C 21.631 0.2 1 267 23 23 VAL CG2 C 20.539 0.2 1 268 23 23 VAL N N 117.014 0.1 1 269 24 24 GLU H H 7.793 0.02 1 270 24 24 GLU HA H 4.116 0.02 1 271 24 24 GLU HB2 H 1.94 0.02 2 272 24 24 GLU HB3 H 2.102 0.02 2 273 24 24 GLU HG2 H 2.388 0.02 1 274 24 24 GLU HG3 H 2.388 0.02 1 275 24 24 GLU C C 177.004 0.2 1 276 24 24 GLU CA C 56.971 0.2 1 277 24 24 GLU CB C 28.815 0.2 1 278 24 24 GLU CG C 34.861 0.2 1 279 24 24 GLU N N 118.801 0.1 1 280 25 25 GLN H H 7.511 0.02 1 281 25 25 GLN HA H 4.247 0.02 1 282 25 25 GLN HB2 H 2.06 0.02 1 283 25 25 GLN HB3 H 2.06 0.02 1 284 25 25 GLN HG2 H 2.264 0.02 1 285 25 25 GLN HG3 H 2.264 0.02 1 286 25 25 GLN HE21 H 6.852 0.02 2 287 25 25 GLN HE22 H 7.49 0.02 2 288 25 25 GLN C C 176.208 0.2 1 289 25 25 GLN CA C 54.637 0.2 1 290 25 25 GLN CB C 29.726 0.2 1 291 25 25 GLN CG C 33.776 0.2 1 292 25 25 GLN CD C 180.651 0.2 1 293 25 25 GLN N N 117.067 0.1 1 294 25 25 GLN NE2 N 112.843 0.1 1 295 26 26 LEU H H 7.043 0.02 1 296 26 26 LEU HA H 4.347 0.02 1 297 26 26 LEU HB2 H 0.039 0.02 2 298 26 26 LEU HB3 H 0.599 0.02 2 299 26 26 LEU HG H 1.044 0.02 1 300 26 26 LEU HD1 H 0.49 0.02 2 301 26 26 LEU HD2 H 0.39 0.02 2 302 26 26 LEU C C 176.325 0.2 1 303 26 26 LEU CA C 54.354 0.2 1 304 26 26 LEU CB C 41.091 0.2 1 305 26 26 LEU CG C 26.033 0.2 1 306 26 26 LEU CD1 C 23.831 0.2 1 307 26 26 LEU CD2 C 25.068 0.2 1 308 26 26 LEU N N 123.589 0.1 1 309 27 27 GLN H H 7.456 0.02 1 310 27 27 GLN HA H 4.741 0.02 1 311 27 27 GLN HB2 H 1.659 0.02 2 312 27 27 GLN HB3 H 2.043 0.02 2 313 27 27 GLN HG2 H 2.332 0.02 1 314 27 27 GLN HG3 H 2.332 0.02 1 315 27 27 GLN HE21 H 6.75 0.02 2 316 27 27 GLN HE22 H 7.258 0.02 2 317 27 27 GLN C C 175.438 0.2 1 318 27 27 GLN CA C 53.413 0.2 1 319 27 27 GLN CB C 32.647 0.2 1 320 27 27 GLN CG C 32.769 0.2 1 321 27 27 GLN CD C 179.762 0.2 1 322 27 27 GLN N N 118.195 0.1 1 323 27 27 GLN NE2 N 112.246 0.1 1 324 28 28 VAL H H 8.836 0.02 1 325 28 28 VAL HA H 3.561 0.02 1 326 28 28 VAL HB H 2.032 0.02 1 327 28 28 VAL HG1 H 1.083 0.02 2 328 28 28 VAL HG2 H 1.083 0.02 2 329 28 28 VAL C C 178.132 0.2 1 330 28 28 VAL CA C 64.357 0.2 1 331 28 28 VAL CB C 31.231 0.2 1 332 28 28 VAL CG1 C 21.938 0.2 1 333 28 28 VAL CG2 C 21.938 0.2 1 334 28 28 VAL N N 123.725 0.1 1 335 29 29 GLY H H 9.358 0.02 1 336 29 29 GLY HA2 H 3.795 0.02 2 337 29 29 GLY HA3 H 4.602 0.02 2 338 29 29 GLY C C 174.925 0.2 1 339 29 29 GLY CA C 44.113 0.2 1 340 29 29 GLY N N 115.99 0.1 1 341 30 30 GLN H H 7.42 0.02 1 342 30 30 GLN HA H 4.438 0.02 1 343 30 30 GLN HB2 H 2.176 0.02 2 344 30 30 GLN HB3 H 1.985 0.02 2 345 30 30 GLN HG2 H 2.368 0.02 2 346 30 30 GLN HG3 H 2.386 0.02 2 347 30 30 GLN HE21 H 6.875 0.02 2 348 30 30 GLN HE22 H 7.416 0.02 2 349 30 30 GLN C C 179.826 0.2 1 350 30 30 GLN CA C 55.897 0.2 1 351 30 30 GLN CB C 28.93 0.2 1 352 30 30 GLN CG C 33.762 0.2 1 353 30 30 GLN CD C 180.404 0.2 1 354 30 30 GLN N N 120.643 0.1 1 355 30 30 GLN NE2 N 112.644 0.1 1 356 31 31 SER H H 9.014 0.02 1 357 31 31 SER HA H 5.004 0.02 1 358 31 31 SER HB2 H 4.212 0.02 2 359 31 31 SER HB3 H 4.683 0.02 2 360 31 31 SER C C 176.208 0.2 1 361 31 31 SER CA C 55.846 0.2 1 362 31 31 SER CB C 65.566 0.2 1 363 31 31 SER N N 116.862 0.1 1 364 32 32 LYS H H 8.947 0.02 1 365 32 32 LYS HA H 3.475 0.02 1 366 32 32 LYS HB2 H 1.658 0.02 1 367 32 32 LYS HB3 H 1.658 0.02 1 368 32 32 LYS HG2 H 1.12 0.02 1 369 32 32 LYS HG3 H 1.12 0.02 1 370 32 32 LYS C C 179.213 0.2 1 371 32 32 LYS CA C 59.518 0.2 1 372 32 32 LYS CB C 32.16 0.2 1 373 32 32 LYS CG C 27.161 0.2 1 374 32 32 LYS N N 120.623 0.1 1 375 33 33 GLN H H 8.566 0.02 1 376 33 33 GLN HA H 4.192 0.02 1 377 33 33 GLN HB2 H 2.086 0.02 2 378 33 33 GLN HB3 H 2.224 0.02 2 379 33 33 GLN HG2 H 2.445 0.02 2 380 33 33 GLN HG3 H 2.556 0.02 2 381 33 33 GLN HE21 H 6.881 0.02 2 382 33 33 GLN HE22 H 7.614 0.02 2 383 33 33 GLN C C 179.497 0.2 1 384 33 33 GLN CA C 59.59 0.2 1 385 33 33 GLN CB C 27.044 0.2 1 386 33 33 GLN CG C 33.752 0.2 1 387 33 33 GLN CD C 180.66 0.2 1 388 33 33 GLN N N 119.368 0.1 1 389 33 33 GLN NE2 N 113.041 0.1 1 390 34 34 GLN H H 8.039 0.02 1 391 34 34 GLN HA H 4.119 0.02 1 392 34 34 GLN HB2 H 1.942 0.02 1 393 34 34 GLN HB3 H 1.942 0.02 1 394 34 34 GLN HG2 H 2.509 0.02 1 395 34 34 GLN HG3 H 2.509 0.02 1 396 34 34 GLN HE21 H 6.884 0.02 2 397 34 34 GLN HE22 H 7.493 0.02 2 398 34 34 GLN C C 179.421 0.2 1 399 34 34 GLN CA C 58.705 0.2 1 400 34 34 GLN CB C 28.407 0.2 1 401 34 34 GLN CG C 34.586 0.2 1 402 34 34 GLN N N 121.592 0.1 1 403 34 34 GLN NE2 N 112.644 0.1 1 404 35 35 VAL H H 8.436 0.02 1 405 35 35 VAL HA H 3.536 0.02 1 406 35 35 VAL HB H 2.17 0.02 1 407 35 35 VAL HG1 H 1.024 0.02 2 408 35 35 VAL HG2 H 1.294 0.02 2 409 35 35 VAL C C 178.635 0.2 1 410 35 35 VAL CA C 66.848 0.2 1 411 35 35 VAL CB C 30.558 0.2 1 412 35 35 VAL CG1 C 22.9 0.2 1 413 35 35 VAL CG2 C 22.9 0.2 1 414 35 35 VAL N N 121.39 0.1 1 415 36 36 SER H H 9.025 0.02 1 416 36 36 SER HA H 4.352 0.02 1 417 36 36 SER HB2 H 4.196 0.02 1 418 36 36 SER HB3 H 4.196 0.02 1 419 36 36 SER C C 177.61 0.2 1 420 36 36 SER CA C 60.374 0.2 1 421 36 36 SER CB C 62.018 0.2 1 422 36 36 SER N N 116.512 0.1 1 423 37 37 ALA H H 7.733 0.02 1 424 37 37 ALA HA H 4.212 0.02 1 425 37 37 ALA HB H 1.541 0.02 1 426 37 37 ALA C C 178.736 0.2 1 427 37 37 ALA CA C 53.914 0.2 1 428 37 37 ALA CB C 17.747 0.2 1 429 37 37 ALA N N 124.3 0.1 1 430 38 38 LEU H H 7.448 0.02 1 431 38 38 LEU HA H 4.267 0.02 1 432 38 38 LEU HB2 H 1.377 0.02 2 433 38 38 LEU HB3 H 1.802 0.02 2 434 38 38 LEU HG H 1.617 0.02 1 435 38 38 LEU HD1 H 0.774 0.02 2 436 38 38 LEU HD2 H 0.774 0.02 2 437 38 38 LEU C C 177.91 0.2 1 438 38 38 LEU CA C 56.225 0.2 1 439 38 38 LEU CB C 43.431 0.2 1 440 38 38 LEU CG C 25.894 0.2 1 441 38 38 LEU CD1 C 23.694 0.2 1 442 38 38 LEU CD2 C 23.694 0.2 1 443 38 38 LEU N N 118.531 0.1 1 444 39 39 LEU H H 8.593 0.02 1 445 39 39 LEU HA H 4.192 0.02 1 446 39 39 LEU HB2 H 1.041 0.02 2 447 39 39 LEU HB3 H 1.874 0.02 2 448 39 39 LEU HG H 1.402 0.02 1 449 39 39 LEU HD1 H 0.521 0.02 2 450 39 39 LEU HD2 H 0.108 0.02 2 451 39 39 LEU C C 178.389 0.2 1 452 39 39 LEU CA C 54.212 0.2 1 453 39 39 LEU CB C 41.636 0.2 1 454 39 39 LEU CG C 26.043 0.2 1 455 39 39 LEU CD1 C 25.618 0.2 1 456 39 39 LEU CD2 C 21.633 0.2 1 457 39 39 LEU N N 115.59 0.1 1 458 40 40 GLY H H 7.768 0.02 1 459 40 40 GLY HA2 H 4.06 0.02 2 460 40 40 GLY HA3 H 4.497 0.02 2 461 40 40 GLY C C 178.144 0.2 1 462 40 40 GLY CA C 43.447 0.2 1 463 40 40 GLY N N 108.663 0.1 1 464 41 41 THR H H 8.553 0.02 1 465 41 41 THR HA H 4.066 0.02 1 466 41 41 THR HB H 3.776 0.02 1 467 41 41 THR HG2 H 0.942 0.02 1 468 41 41 THR CA C 59.093 0.2 1 469 41 41 THR CB C 68.32 0.2 1 470 41 41 THR CG2 C 21.418 0.2 1 471 41 41 THR N N 117.432 0.1 1 472 42 42 PRO HA H 4.092 0.02 1 473 42 42 PRO HB2 H 1.42 0.02 2 474 42 42 PRO HB3 H 1.147 0.02 2 475 42 42 PRO HG2 H 0.834 0.02 2 476 42 42 PRO HG3 H 0.505 0.02 2 477 42 42 PRO HD2 H 2.707 0.02 2 478 42 42 PRO HD3 H 2.024 0.02 2 479 42 42 PRO C C 176.545 0.2 1 480 42 42 PRO CA C 61.428 0.2 1 481 42 42 PRO CB C 31.001 0.2 1 482 42 42 PRO CG C 25.34 0.2 1 483 42 42 PRO CD C 48.628 0.2 1 484 43 43 SER H H 8.717 0.02 1 485 43 43 SER HA H 4.395 0.02 1 486 43 43 SER HB2 H 3.856 0.02 2 487 43 43 SER HB3 H 3.933 0.02 2 488 43 43 SER C C 174.487 0.2 1 489 43 43 SER CA C 56.334 0.2 1 490 43 43 SER CB C 61.132 0.02 1 491 43 43 SER N N 118.801 0.1 1 492 44 44 ILE H H 7.212 0.02 1 493 44 44 ILE HA H 4.684 0.02 1 494 44 44 ILE HB H 1.96 0.02 1 495 44 44 ILE HG12 H 0.579 0.02 1 496 44 44 ILE HG13 H 1.035 0.02 1 497 44 44 ILE HG2 H 0.932 0.02 1 498 44 44 ILE HD1 H 0.782 0.02 1 499 44 44 ILE CA C 57.205 0.2 1 500 44 44 ILE CB C 37.901 0.2 1 501 44 44 ILE CG1 C 24.796 0.2 1 502 44 44 ILE CG2 C 17.78 0.2 1 503 44 44 ILE CD1 C 13.242 0.2 1 504 44 44 ILE N N 117.212 0.1 1 505 45 45 PRO HA H 4.424 0.02 1 506 45 45 PRO HB2 H 2.189 0.02 2 507 45 45 PRO HB3 H 1.738 0.02 2 508 45 45 PRO HG2 H 2.031 0.02 1 509 45 45 PRO HG3 H 2.031 0.02 1 510 45 45 PRO HD2 H 3.852 0.02 2 511 45 45 PRO HD3 H 3.669 0.02 2 512 45 45 PRO C C 176.83 0.2 1 513 45 45 PRO CA C 62.362 0.2 1 514 45 45 PRO CB C 31.53 0.2 1 515 45 45 PRO CG C 26.748 0.2 1 516 45 45 PRO CD C 50.264 0.2 1 517 46 46 ASP H H 8.609 0.02 1 518 46 46 ASP HA H 4.731 0.02 1 519 46 46 ASP HB2 H 2.481 0.02 2 520 46 46 ASP HB3 H 3.048 0.02 2 521 46 46 ASP CA C 52.376 0.2 1 522 46 46 ASP CB C 39.863 0.2 1 523 46 46 ASP N N 117.212 0.1 1 524 47 47 PRO HA H 3.997 0.02 1 525 47 47 PRO HB2 H 1.092 0.02 2 526 47 47 PRO HB3 H 1.382 0.02 2 527 47 47 PRO HG2 H 1.805 0.02 1 528 47 47 PRO HG3 H 1.805 0.02 1 529 47 47 PRO HD2 H 3.854 0.02 2 530 47 47 PRO HD3 H 3.834 0.02 2 531 47 47 PRO C C 176.284 0.2 1 532 47 47 PRO CA C 63.976 0.2 1 533 47 47 PRO CB C 30.433 0.2 1 534 47 47 PRO CG C 26.335 0.2 1 535 47 47 PRO CD C 49.5 0.2 1 536 48 48 PHE H H 9.006 0.02 1 537 48 48 PHE HA H 4.27 0.02 1 538 48 48 PHE HB2 H 3.06 0.02 1 539 48 48 PHE HB3 H 3.06 0.02 1 540 48 48 PHE HD1 H 7.23 0.02 1 541 48 48 PHE HD2 H 7.23 0.02 1 542 48 48 PHE HE1 H 7.273 0.02 1 543 48 48 PHE HE2 H 7.273 0.02 1 544 48 48 PHE C C 177.526 0.02 1 545 48 48 PHE CA C 61.76 0.2 1 546 48 48 PHE CB C 36.175 0.2 1 547 48 48 PHE CD1 C 130.368 0.2 1 548 48 48 PHE CD2 C 130.368 0.2 1 549 48 48 PHE CE1 C 129.9 0.2 1 550 48 48 PHE CE2 C 129.9 0.2 1 551 48 48 PHE N N 116.885 0.1 1 552 49 49 HIS H H 7.733 0.02 1 553 49 49 HIS HA H 4.915 0.02 1 554 49 49 HIS HB2 H 3.049 0.2 2 555 49 49 HIS HB3 H 3.614 0.02 2 556 49 49 HIS HD2 H 7.43 0.02 1 557 49 49 HIS HE1 H 7.014 0.02 1 558 49 49 HIS C C 173.385 0.2 1 559 49 49 HIS CA C 55.91 0.2 1 560 49 49 HIS CB C 28.012 0.2 1 561 49 49 HIS CD2 C 118.415 0.2 1 562 49 49 HIS CE1 C 127.79 0.2 1 563 49 49 HIS N N 118.073 0.1 1 564 50 50 ALA H H 7.539 0.02 1 565 50 50 ALA HA H 4.685 0.02 1 566 50 50 ALA HB H 1.745 0.02 1 567 50 50 ALA C C 177.794 0.2 1 568 50 50 ALA CA C 51.241 0.2 1 569 50 50 ALA CB C 20.826 0.2 1 570 50 50 ALA N N 124.06 0.1 1 571 51 51 GLN H H 8.904 0.02 1 572 51 51 GLN HA H 4.697 0.02 1 573 51 51 GLN HB2 H 2.054 0.02 2 574 51 51 GLN HB3 H 2.718 0.02 2 575 51 51 GLN HG2 H 2.527 0.02 2 576 51 51 GLN HG3 H 2.627 0.02 2 577 51 51 GLN HE21 H 7.203 0.02 2 578 51 51 GLN HE22 H 7.446 0.02 2 579 51 51 GLN C C 174.668 0.2 1 580 51 51 GLN CA C 54.563 0.2 1 581 51 51 GLN CB C 28.365 0.2 1 582 51 51 GLN CG C 32.907 0.2 1 583 51 51 GLN CD C 181.031 0.2 1 584 51 51 GLN N N 117.694 0.1 1 585 51 51 GLN NE2 N 113.041 0.1 1 586 52 52 ARG H H 7.488 0.02 1 587 52 52 ARG HA H 5.1 0.02 1 588 52 52 ARG HB2 H 1.54 0.02 2 589 52 52 ARG HB3 H 1.707 0.02 2 590 52 52 ARG HG2 H 1.142 0.02 2 591 52 52 ARG HG3 H 1.378 0.02 2 592 52 52 ARG HD2 H 3.181 0.02 1 593 52 52 ARG HD3 H 3.181 0.02 1 594 52 52 ARG HE H 8.402 0.02 1 595 52 52 ARG C C 174.54 0.2 1 596 52 52 ARG CA C 53.765 0.2 1 597 52 52 ARG CB C 32.372 0.2 1 598 52 52 ARG CG C 25.756 0.2 1 599 52 52 ARG CD C 43.086 0.2 1 600 52 52 ARG N N 117.725 0.1 1 601 52 52 ARG NE N 113.737 0.1 1 602 53 53 TRP H H 9.534 0.02 1 603 53 53 TRP HA H 4.978 0.02 1 604 53 53 TRP HB2 H 2.872 0.02 2 605 53 53 TRP HB3 H 3.416 0.02 2 606 53 53 TRP HD1 H 6.863 0.02 1 607 53 53 TRP HE1 H 10.038 0.02 1 608 53 53 TRP HE3 H 6.429 0.02 1 609 53 53 TRP HZ2 H 6.181 0.02 1 610 53 53 TRP HZ3 H 8.115 0.02 1 611 53 53 TRP HH2 H 6.879 0.02 1 612 53 53 TRP C C 173.385 0.2 1 613 53 53 TRP CA C 53.675 0.2 1 614 53 53 TRP CB C 31.878 0.2 1 615 53 53 TRP CD1 C 124.04 0.2 1 616 53 53 TRP CE3 C 116.071 0.2 1 617 53 53 TRP CZ2 C 110.212 0.2 1 618 53 53 TRP CZ3 C 121.228 0.2 1 619 53 53 TRP CH2 C 120.056 0.2 1 620 53 53 TRP N N 128.39 0.1 1 621 53 53 TRP NE1 N 128.534 0.1 1 622 54 54 ASP H H 7.937 0.02 1 623 54 54 ASP HA H 5.389 0.02 1 624 54 54 ASP HB2 H 2.396 0.02 2 625 54 54 ASP HB3 H 2.642 0.02 2 626 54 54 ASP C C 174.54 0.2 1 627 54 54 ASP CA C 53.176 0.2 1 628 54 54 ASP CB C 42.952 0.2 1 629 54 54 ASP N N 123.865 0.1 1 630 55 55 TYR H H 9.9 0.02 1 631 55 55 TYR HA H 4.629 0.02 1 632 55 55 TYR HB2 H 3.022 0.02 2 633 55 55 TYR HB3 H 3.182 0.02 2 634 55 55 TYR HD1 H 6.438 0.02 1 635 55 55 TYR HD2 H 6.438 0.02 1 636 55 55 TYR HE1 H 7.167 0.02 1 637 55 55 TYR HE2 H 7.167 0.02 1 638 55 55 TYR C C 176.208 0.2 1 639 55 55 TYR CA C 56.923 0.2 1 640 55 55 TYR CB C 39.42 0.2 1 641 55 55 TYR CD1 C 132.243 0.2 1 642 55 55 TYR CD2 C 132.243 0.2 1 643 55 55 TYR CE1 C 116.306 0.2 1 644 55 55 TYR CE2 C 116.306 0.2 1 645 55 55 TYR N N 123.524 0.1 1 646 56 56 THR H H 8.777 0.02 1 647 56 56 THR HA H 5.357 0.02 1 648 56 56 THR HB H 4.064 0.02 1 649 56 56 THR HG2 H 1.27 0.02 1 650 56 56 THR C C 174.283 0.2 1 651 56 56 THR CA C 60.766 0.2 1 652 56 56 THR CB C 70.307 0.2 1 653 56 56 THR CG2 C 21.369 0.2 1 654 56 56 THR N N 121.067 0.1 1 655 57 57 SER H H 9.031 0.02 1 656 57 57 SER HA H 4.968 0.02 1 657 57 57 SER HB2 H 3.921 0.02 2 658 57 57 SER HB3 H 3.982 0.02 2 659 57 57 SER C C 177.979 0.2 1 660 57 57 SER CA C 56.937 0.2 1 661 57 57 SER CB C 64.75 0.2 1 662 57 57 SER N N 121.39 0.1 1 663 58 58 THR H H 8.606 0.02 1 664 58 58 THR HA H 5.128 0.02 1 665 58 58 THR HB H 4.089 0.02 1 666 58 58 THR HG2 H 1.138 0.02 1 667 58 58 THR C C 174.027 0.2 1 668 58 58 THR CA C 60.154 0.2 1 669 58 58 THR CB C 70.228 0.2 1 670 58 58 THR CG2 C 21.493 0.2 1 671 58 58 THR N N 115.824 0.1 1 672 59 59 GLN H H 8.518 0.02 1 673 59 59 GLN HA H 4.429 0.02 1 674 59 59 GLN HB2 H 2.171 0.02 2 675 59 59 GLN HB3 H 1.708 0.02 2 676 59 59 GLN HG2 H 2.294 0.02 1 677 59 59 GLN HG3 H 2.294 0.02 1 678 59 59 GLN HE21 H 6.964 0.02 2 679 59 59 GLN HE22 H 7.528 0.02 2 680 59 59 GLN C C 174.862 0.2 1 681 59 59 GLN CA C 54.231 0.2 1 682 59 59 GLN CB C 31.051 0.2 1 683 59 59 GLN CG C 31.051 0.2 1 684 59 59 GLN CD C 180.667 0.2 1 685 59 59 GLN N N 122.901 0.1 1 686 59 59 GLN NE2 N 112.843 0.1 1 687 60 60 ARG H H 8.568 0.02 1 688 60 60 ARG HA H 4.583 0.02 1 689 60 60 ARG HB2 H 1.662 0.02 2 690 60 60 ARG HB3 H 1.799 0.02 2 691 60 60 ARG HG2 H 1.511 0.02 1 692 60 60 ARG HG3 H 1.511 0.02 1 693 60 60 ARG HD2 H 3.101 0.02 1 694 60 60 ARG HD3 H 3.101 0.02 1 695 60 60 ARG HE H 7.721 0.02 1 696 60 60 ARG C C 176.464 0.2 1 697 60 60 ARG CA C 55.061 0.2 1 698 60 60 ARG CB C 30.558 0.2 1 699 60 60 ARG CG C 26.581 0.2 1 700 60 60 ARG CD C 42.809 0.2 1 701 60 60 ARG N N 125.537 0.1 1 702 60 60 ARG NE N 124.661 0.1 1 703 61 61 VAL H H 8.675 0.02 1 704 61 61 VAL HA H 4.148 0.02 1 705 61 61 VAL HB H 2.085 0.02 1 706 61 61 VAL HG1 H 0.928 0.02 2 707 61 61 VAL HG2 H 0.928 0.02 2 708 61 61 VAL C C 175.888 0.2 1 709 61 61 VAL CA C 61.64 0.2 1 710 61 61 VAL CB C 31.873 0.02 1 711 61 61 VAL CG1 C 20.806 0.2 1 712 61 61 VAL CG2 C 20.806 0.2 1 713 61 61 VAL N N 124.351 0.1 1 714 62 62 ASP H H 8.355 0.02 1 715 62 62 ASP HA H 4.479 0.02 1 716 62 62 ASP HB2 H 2.723 0.02 1 717 62 62 ASP HB3 H 2.723 0.02 1 718 62 62 ASP C C 177.432 0.2 1 719 62 62 ASP CA C 54.488 0.2 1 720 62 62 ASP CB C 40.792 0.2 1 721 62 62 ASP N N 123.781 0.1 1 722 63 63 ARG H H 8.532 0.02 1 723 63 63 ARG HA H 4.139 0.02 1 724 63 63 ARG HB2 H 1.859 0.02 1 725 63 63 ARG HB3 H 1.859 0.02 1 726 63 63 ARG HG2 H 1.609 0.02 1 727 63 63 ARG HG3 H 1.609 0.02 1 728 63 63 ARG HD2 H 3.205 0.02 1 729 63 63 ARG HD3 H 3.205 0.02 1 730 63 63 ARG HE H 7.311 0.02 1 731 63 63 ARG C C 172.461 0.02 1 732 63 63 ARG CA C 57.204 0.2 1 733 63 63 ARG CB C 29.272 0.2 1 734 63 63 ARG CG C 26.58 0.2 1 735 63 63 ARG CD C 42.534 0.2 1 736 63 63 ARG N N 119.705 0.1 1 737 63 63 ARG NE N 110.757 0.1 1 738 64 64 LEU H H 7.885 0.02 1 739 64 64 LEU HA H 4.431 0.02 1 740 64 64 LEU HB2 H 1.683 0.02 1 741 64 64 LEU HB3 H 1.683 0.02 1 742 64 64 LEU HG H 1.558 0.02 1 743 64 64 LEU HD1 H 0.901 0.02 2 744 64 64 LEU HD2 H 0.911 0.02 2 745 64 64 LEU C C 176.721 0.2 1 746 64 64 LEU CA C 54.031 0.2 1 747 64 64 LEU CB C 41.684 0.2 1 748 64 64 LEU CG C 27.16 0.2 1 749 64 64 LEU CD1 C 22.76 0.2 1 750 64 64 LEU CD2 C 24.548 0.2 1 751 64 64 LEU N N 119.625 0.1 1 752 65 65 ALA H H 7.975 0.02 1 753 65 65 ALA HA H 4.252 0.02 1 754 65 65 ALA HB H 1.433 0.02 1 755 65 65 ALA C C 177.148 0.2 1 756 65 65 ALA CA C 51.839 0.2 1 757 65 65 ALA CB C 18.567 0.2 1 758 65 65 ALA N N 123.731 0.1 1 759 66 66 ARG H H 7.984 0.02 1 760 66 66 ARG HA H 4.501 0.02 1 761 66 66 ARG HB2 H 1.825 0.02 1 762 66 66 ARG HB3 H 1.825 0.02 1 763 66 66 ARG HG2 H 1.617 0.02 1 764 66 66 ARG HG3 H 1.617 0.02 1 765 66 66 ARG HD2 H 3.205 0.02 1 766 66 66 ARG HD3 H 3.205 0.02 1 767 66 66 ARG C C 176.07 0.2 1 768 66 66 ARG CA C 55.273 0.2 1 769 66 66 ARG CB C 31.001 0.2 1 770 66 66 ARG CG C 26.304 0.2 1 771 66 66 ARG CD C 42.946 0.2 1 772 66 66 ARG N N 118.48 0.1 1 773 67 67 THR H H 8.369 0.02 1 774 67 67 THR HA H 4.581 0.02 1 775 67 67 THR HB H 4.061 0.02 1 776 67 67 THR HG2 H 1.12 0.02 1 777 67 67 THR C C 174.283 0.2 1 778 67 67 THR CA C 61.17 0.2 1 779 67 67 THR CB C 69.194 0.2 1 780 67 67 THR CG2 C 20.81 0.2 1 781 67 67 THR N N 117.566 0.1 1 782 68 68 GLU H H 8.755 0.02 1 783 68 68 GLU HA H 4.634 0.02 1 784 68 68 GLU HB2 H 1.97 0.02 2 785 68 68 GLU HB3 H 2.114 0.02 2 786 68 68 GLU HG2 H 2.293 0.02 1 787 68 68 GLU HG3 H 2.293 0.02 1 788 68 68 GLU C C 175.31 0.2 1 789 68 68 GLU CA C 54.874 0.2 1 790 68 68 GLU CB C 31.485 0.2 1 791 68 68 GLU CG C 35.932 0.2 1 792 68 68 GLU N N 126.071 0.1 1 793 69 69 ILE H H 8.557 0.02 1 794 69 69 ILE HA H 4.697 0.02 1 795 69 69 ILE HB H 1.76 0.02 1 796 69 69 ILE HG12 H 1.097 0.02 1 797 69 69 ILE HG13 H 1.56 0.02 1 798 69 69 ILE HG2 H 0.899 0.02 1 799 69 69 ILE HD1 H 0.823 0.02 1 800 69 69 ILE C C 176.208 0.2 1 801 69 69 ILE CA C 60.192 0.2 1 802 69 69 ILE CB C 38.977 0.2 1 803 69 69 ILE CG1 C 27.269 0.2 4 804 69 69 ILE CG2 C 17.38 0.2 1 805 69 69 ILE CD1 C 13.271 0.2 1 806 69 69 ILE N N 124.746 0.1 1 807 70 70 LYS H H 9.027 0.02 1 808 70 70 LYS HA H 4.68 0.02 1 809 70 70 LYS HB2 H 2.054 0.02 1 810 70 70 LYS HB3 H 2.054 0.02 1 811 70 70 LYS HG2 H 1.211 0.02 2 812 70 70 LYS C C 175 0.2 1 813 70 70 LYS CA C 54.312 0.2 1 814 70 70 LYS CB C 34.103 0.2 1 815 70 70 LYS N N 128.381 0.1 1 816 71 71 ASN H H 8.815 0.02 1 817 71 71 ASN HA H 5.628 0.02 1 818 71 71 ASN HB2 H 2.639 0.02 2 819 71 71 ASN HB3 H 2.768 0.02 2 820 71 71 ASN HD21 H 6.919 0.02 2 821 71 71 ASN HD22 H 7.691 0.02 2 822 71 71 ASN C C 175.77 0.2 1 823 71 71 ASN CA C 52.548 0.2 1 824 71 71 ASN CB C 41.983 0.2 1 825 71 71 ASN CG C 178.351 0.2 1 826 71 71 ASN N N 120.589 0.1 1 827 71 71 ASN ND2 N 114.034 0.1 1 828 72 72 PHE H H 8.353 0.02 1 829 72 72 PHE HA H 4.36 0.02 1 830 72 72 PHE HB2 H 3.908 0.02 1 831 72 72 PHE HB3 H 3.908 0.02 1 832 72 72 PHE HD1 H 6.771 0.02 1 833 72 72 PHE HD2 H 6.771 0.02 1 834 72 72 PHE HE1 H 6.989 0.02 1 835 72 72 PHE HE2 H 6.989 0.02 1 836 72 72 PHE C C 173.899 0.2 1 837 72 72 PHE CA C 56.96 0.2 1 838 72 72 PHE CB C 42.741 0.2 1 839 72 72 PHE CE1 C 129.431 0.2 1 840 72 72 PHE CE2 C 129.431 0.2 1 841 72 72 PHE N N 122.177 0.1 1 842 73 73 THR H H 8.744 0.02 1 843 73 73 THR HA H 5.488 0.02 1 844 73 73 THR HB H 3.308 0.02 1 845 73 73 THR HG2 H 0.25 0.02 1 846 73 73 THR C C 172.616 0.2 1 847 73 73 THR CA C 60.956 0.2 1 848 73 73 THR CB C 71.454 0.2 1 849 73 73 THR CG2 C 22.456 0.2 1 850 73 73 THR N N 125.133 0.1 1 851 74 74 VAL H H 8.841 0.02 1 852 74 74 VAL HA H 4.238 0.02 1 853 74 74 VAL HB H 1.943 0.02 1 854 74 74 VAL HG1 H 0.553 0.02 2 855 74 74 VAL HG2 H 1.07 0.02 2 856 74 74 VAL C C 173.514 0.2 1 857 74 74 VAL CA C 60.774 0.2 1 858 74 74 VAL CB C 33.784 0.2 1 859 74 74 VAL CG1 C 23.006 0.2 1 860 74 74 VAL CG2 C 22.043 0.2 1 861 74 74 VAL N N 124.967 0.1 1 862 75 75 PHE H H 8.676 0.02 1 863 75 75 PHE HA H 4.812 0.02 1 864 75 75 PHE HB2 H 2.658 0.02 2 865 75 75 PHE HB3 H 3.071 0.02 2 866 75 75 PHE HD1 H 7.065 0.02 1 867 75 75 PHE HD2 H 7.065 0.02 1 868 75 75 PHE HE1 H 7.165 0.02 1 869 75 75 PHE HE2 H 7.165 0.02 1 870 75 75 PHE C C 175.31 0.2 1 871 75 75 PHE CA C 56.971 0.2 1 872 75 75 PHE CB C 40.306 0.2 1 873 75 75 PHE CD1 C 130.837 0.2 1 874 75 75 PHE CD2 C 130.837 0.2 1 875 75 75 PHE CE1 C 130.368 0.2 1 876 75 75 PHE CE2 C 130.368 0.2 1 877 75 75 PHE N N 125.046 0.1 1 878 76 76 PHE H H 8.848 0.02 1 879 76 76 PHE HA H 5.28 0.02 1 880 76 76 PHE HB2 H 2.544 0.02 2 881 76 76 PHE HB3 H 2.708 0.02 2 882 76 76 PHE HD1 H 6.385 0.02 1 883 76 76 PHE HD2 H 6.385 0.02 1 884 76 76 PHE HE1 H 5.78 0.02 1 885 76 76 PHE HE2 H 5.78 0.02 1 886 76 76 PHE C C 175.958 0.2 1 887 76 76 PHE CA C 56.145 0.2 1 888 76 76 PHE CB C 41.8 0.2 1 889 76 76 PHE CD1 C 129.9 0.2 1 890 76 76 PHE CD2 C 129.9 0.2 1 891 76 76 PHE CE1 C 127.322 0.2 1 892 76 76 PHE CE2 C 127.322 0.2 1 893 76 76 PHE N N 120.901 0.1 1 894 77 77 GLU H H 9.109 0.02 1 895 77 77 GLU HA H 4.58 0.02 1 896 77 77 GLU HB2 H 1.936 0.02 1 897 77 77 GLU HB3 H 1.936 0.02 1 898 77 77 GLU HG2 H 2.288 0.02 1 899 77 77 GLU HG3 H 2.288 0.02 1 900 77 77 GLU C C 177.566 0.2 1 901 77 77 GLU CA C 55.84 0.2 1 902 77 77 GLU CB C 32.331 0.2 1 903 77 77 GLU CG C 36.208 0.2 1 904 77 77 GLU N N 120.986 0.1 1 905 78 78 ASN H H 9.763 0.02 1 906 78 78 ASN HA H 4.47 0.02 1 907 78 78 ASN HB2 H 2.851 0.02 2 908 78 78 ASN HB3 H 3.099 0.02 2 909 78 78 ASN HD21 H 7.668 0.02 2 910 78 78 ASN HD22 H 7.062 0.02 2 911 78 78 ASN C C 176.412 0.2 1 912 78 78 ASN CA C 54.212 0.2 1 913 78 78 ASN CB C 36.762 0.2 1 914 78 78 ASN CG C 177.44 0.2 1 915 78 78 ASN N N 127.144 0.1 1 916 78 78 ASN ND2 N 113.24 0.1 1 917 79 79 GLU H H 7.734 0.02 1 918 79 79 GLU HA H 4.267 0.02 1 919 79 79 GLU HB2 H 2.057 0.02 1 920 79 79 GLU HB3 H 2.057 0.02 1 921 79 79 GLU HG2 H 2.398 0.02 2 922 79 79 GLU HG3 H 2.318 0.02 2 923 79 79 GLU C C 175.668 0.2 1 924 79 79 GLU CA C 56.276 0.2 1 925 79 79 GLU CB C 26.66 0.2 1 926 79 79 GLU CG C 36.225 0.2 1 927 79 79 GLU N N 124.75 0.1 1 928 80 80 GLN H H 7.886 0.02 1 929 80 80 GLN HA H 5.44 0.02 1 930 80 80 GLN HB2 H 1.852 0.02 2 931 80 80 GLN HB3 H 2.011 0.02 2 932 80 80 GLN HG2 H 2.344 0.02 1 933 80 80 GLN HG3 H 2.344 0.02 1 934 80 80 GLN HE21 H 6.794 0.02 2 935 80 80 GLN HE22 H 7.668 0.02 2 936 80 80 GLN C C 176.336 0.2 1 937 80 80 GLN CA C 53.126 0.2 1 938 80 80 GLN CB C 33.542 0.2 1 939 80 80 GLN CG C 33.542 0.2 1 940 80 80 GLN N N 117.536 0.1 1 941 80 80 GLN NE2 N 113.24 0.1 1 942 81 81 VAL H H 9.59 0.02 1 943 81 81 VAL HA H 3.535 0.02 1 944 81 81 VAL HB H 2.247 0.02 1 945 81 81 VAL HG1 H 0.832 0.02 2 946 81 81 VAL HG2 H 1.024 0.02 2 947 81 81 VAL C C 178.773 0.2 1 948 81 81 VAL CA C 63.691 0.2 1 949 81 81 VAL CB C 32.812 0.2 1 950 81 81 VAL CG1 C 24.793 0.2 1 951 81 81 VAL CG2 C 23.588 0.2 1 952 81 81 VAL N N 123.428 0.1 1 953 82 82 VAL H H 9.138 0.02 1 954 82 82 VAL HA H 4.674 0.02 1 955 82 82 VAL HB H 2.048 0.02 1 956 82 82 VAL HG1 H 0.902 0.02 2 957 82 82 VAL HG2 H 0.976 0.02 2 958 82 82 VAL C C 174.668 0.2 1 959 82 82 VAL CA C 61.64 0.2 1 960 82 82 VAL CB C 33.636 0.2 1 961 82 82 VAL CG1 C 20.01 0.2 1 962 82 82 VAL CG2 C 21.625 0.2 1 963 82 82 VAL N N 123.648 0.1 1 964 83 83 ARG H H 7.591 0.02 1 965 83 83 ARG HA H 4.163 0.02 1 966 83 83 ARG HB2 H 1.647 0.02 2 967 83 83 ARG HB3 H 1.808 0.02 2 968 83 83 ARG HG2 H 1.228 0.02 1 969 83 83 ARG HG3 H 1.228 0.02 1 970 83 83 ARG HD2 H 2.802 0.02 2 971 83 83 ARG HD3 H 2.863 0.02 2 972 83 83 ARG HE H 6.846 0.02 1 973 83 83 ARG C C 172.616 0.2 1 974 83 83 ARG CA C 54.916 0.2 1 975 83 83 ARG CB C 31.081 0.2 1 976 83 83 ARG CG C 26.032 0.2 1 977 83 83 ARG CD C 41.983 0.2 1 978 83 83 ARG N N 116.685 0.1 1 979 83 83 ARG NE N 109.764 0.1 1 980 84 84 TRP H H 7.628 0.02 1 981 84 84 TRP HA H 5.671 0.02 1 982 84 84 TRP HB2 H 2.929 0.02 2 983 84 84 TRP HB3 H 3.342 0.02 2 984 84 84 TRP HD1 H 7.159 0.02 1 985 84 84 TRP HE1 H 10.19 0.02 1 986 84 84 TRP HE3 H 6.932 0.02 1 987 84 84 TRP HZ2 H 7.47 0.02 1 988 84 84 TRP HZ3 H 6.533 0.02 1 989 84 84 TRP HH2 H 7.029 0.02 1 990 84 84 TRP C C 174.283 0.2 1 991 84 84 TRP CA C 55.686 0.2 1 992 84 84 TRP CB C 31.015 0.2 1 993 84 84 TRP CD1 C 125.446 0.2 1 994 84 84 TRP CE3 C 118.18 0.2 1 995 84 84 TRP CZ2 C 113.962 0.2 1 996 84 84 TRP CZ3 C 119.353 0.2 1 997 84 84 TRP CH2 C 122.399 0.2 1 998 84 84 TRP N N 118.565 0.1 1 999 84 84 TRP NE1 N 130.818 0.1 1 1000 85 85 GLU H H 8.861 0.02 1 1001 85 85 GLU HA H 4.795 0.02 1 1002 85 85 GLU HB2 H 1.967 0.02 1 1003 85 85 GLU HB3 H 1.967 0.02 1 1004 85 85 GLU HG2 H 2.185 0.02 1 1005 85 85 GLU HG3 H 2.185 0.02 1 1006 85 85 GLU C C 173.642 0.2 1 1007 85 85 GLU CA C 54.553 0.2 1 1008 85 85 GLU CB C 32.843 0.2 1 1009 85 85 GLU CG C 34.835 0.2 1 1010 85 85 GLU N N 118.261 0.1 1 1011 86 86 GLY H H 8.684 0.02 1 1012 86 86 GLY HA2 H 4.026 0.02 2 1013 86 86 GLY HA3 H 5.203 0.02 2 1014 86 86 GLY C C 173.718 0.2 1 1015 86 86 GLY CA C 43.963 0.2 1 1016 86 86 GLY N N 109.205 0.1 1 1017 87 87 ASP H H 8.574 0.02 1 1018 87 87 ASP HA H 4.994 0.02 1 1019 87 87 ASP HB2 H 2.588 0.02 2 1020 87 87 ASP HB3 H 2.647 0.02 2 1021 87 87 ASP C C 173.726 0.2 1 1022 87 87 ASP CA C 52.696 0.2 1 1023 87 87 ASP CB C 42.807 0.2 1 1024 87 87 ASP N N 120.39 0.1 1 1025 88 88 TYR H H 8.939 0.02 1 1026 88 88 TYR HA H 5.313 0.02 1 1027 88 88 TYR HB2 H 2.961 0.02 2 1028 88 88 TYR HB3 H 3.283 0.02 2 1029 88 88 TYR HD1 H 6.902 0.02 1 1030 88 88 TYR HD2 H 6.902 0.02 1 1031 88 88 TYR HE1 H 6.51 0.02 1 1032 88 88 TYR HE2 H 6.51 0.02 1 1033 88 88 TYR C C 175.449 0.2 1 1034 88 88 TYR CA C 56.918 0.2 1 1035 88 88 TYR CB C 42.809 0.2 1 1036 88 88 TYR CD1 C 130.368 0.2 1 1037 88 88 TYR CD2 C 130.368 0.2 1 1038 88 88 TYR CE1 C 116.306 0.2 1 1039 88 88 TYR CE2 C 116.306 0.2 1 1040 88 88 TYR N N 128.137 0.1 1 1041 89 89 PHE H H 8.207 0.02 1 1042 89 89 PHE HA H 4.297 0.02 1 1043 89 89 PHE HB2 H 2.54 0.02 2 1044 89 89 PHE HB3 H 2.335 0.02 2 1045 89 89 PHE HD1 H 6.54 0.02 1 1046 89 89 PHE HD2 H 6.54 0.02 1 1047 89 89 PHE CA C 55.486 0.2 1 1048 89 89 PHE CB C 32.774 0.2 1 1049 89 89 PHE CD1 C 131.775 0.2 1 1050 89 89 PHE CD2 C 131.775 0.2 1 1051 89 89 PHE N N 124.164 0.1 1 1052 90 90 PRO HA H 4.637 0.02 1 1053 90 90 PRO HB2 H 2.325 0.02 1 1054 90 90 PRO HB3 H 2.325 0.02 1 1055 90 90 PRO HG2 H 2.035 0.02 1 1056 90 90 PRO HG3 H 2.035 0.02 1 1057 90 90 PRO HD2 H 3.831 0.02 2 1058 90 90 PRO HD3 H 3.669 0.02 2 1059 90 90 PRO C C 176.943 0.2 1 1060 90 90 PRO CA C 61.771 0.2 1 1061 90 90 PRO CB C 31.902 0.2 1 1062 90 90 PRO CG C 26.885 0.2 1 1063 90 90 PRO CD C 50.264 0.2 1 1064 91 91 SER H H 8.375 0.02 1 1065 91 91 SER HA H 4.435 0.02 1 1066 91 91 SER HB2 H 3.942 0.02 1 1067 91 91 SER HB3 H 3.942 0.02 1 1068 91 91 SER C C 175.541 0.2 1 1069 91 91 SER CA C 57.608 0.2 1 1070 91 91 SER CB C 63.348 0.2 1 1071 91 91 SER N N 116.909 0.1 1 1072 92 92 GLN H H 8.625 0.02 1 1073 92 92 GLN HA H 4.405 0.02 1 1074 92 92 GLN HB2 H 1.998 0.02 2 1075 92 92 GLN HB3 H 2.17 0.02 2 1076 92 92 GLN HG2 H 2.371 0.02 1 1077 92 92 GLN HG3 H 2.371 0.02 1 1078 92 92 GLN HE21 H 6.878 0.02 2 1079 92 92 GLN HE22 H 7.529 0.02 2 1080 92 92 GLN C C 176.079 0.2 1 1081 92 92 GLN CA C 55.458 0.2 1 1082 92 92 GLN CB C 28.941 0.2 1 1083 92 92 GLN CG C 33.182 0.2 1 1084 92 92 GLN CD C 180.66 0.2 1 1085 92 92 GLN N N 123.591 0.1 1 1086 92 92 GLN NE2 N 112.644 0.1 1 1087 93 93 ASP H H 8.41 0.02 1 1088 93 93 ASP HA H 4.575 0.02 1 1089 93 93 ASP HB2 H 2.684 0.02 1 1090 93 93 ASP HB3 H 2.684 0.02 1 1091 93 93 ASP C C 177.106 0.2 1 1092 93 93 ASP CA C 54.212 0.2 1 1093 93 93 ASP CB C 40.749 0.2 1 1094 93 93 ASP N N 122.251 0.1 1 1095 94 94 GLU H H 8.468 0.02 1 1096 94 94 GLU HA H 4.219 0.02 1 1097 94 94 GLU HB2 H 2.057 0.02 1 1098 94 94 GLU HB3 H 2.057 0.02 1 1099 94 94 GLU HG2 H 2.295 0.02 1 1100 94 94 GLU HG3 H 2.295 0.02 1 1101 94 94 GLU C C 177.362 0.2 1 1102 94 94 GLU CA C 56.769 0.2 1 1103 94 94 GLU CB C 29.301 0.2 1 1104 94 94 GLU CG C 35.962 0.2 1 1105 94 94 GLU N N 122.949 0.1 1 1106 95 95 GLN H H 8.409 0.02 1 1107 95 95 GLN HA H 4.247 0.02 1 1108 95 95 GLN HB2 H 2.12 0.02 1 1109 95 95 GLN HB3 H 2.12 0.02 1 1110 95 95 GLN HG2 H 2.434 0.02 1 1111 95 95 GLN HG3 H 2.434 0.02 1 1112 95 95 GLN HE21 H 6.838 0.02 2 1113 95 95 GLN HE22 H 7.5 0.02 2 1114 95 95 GLN C C 176.977 0.2 1 1115 95 95 GLN CA C 55.885 0.2 1 1116 95 95 GLN CB C 28.414 0.2 1 1117 95 95 GLN CG C 33.225 0.2 1 1118 95 95 GLN CD C 181.278 0.2 1 1119 95 95 GLN N N 121.109 0.1 1 1120 95 95 GLN NE2 N 112.644 0.1 1 1121 96 96 LEU H H 8.114 0.02 1 1122 96 96 LEU HA H 4.31 0.02 1 1123 96 96 LEU HB2 H 1.631 0.02 1 1124 96 96 LEU HB3 H 1.631 0.02 1 1125 96 96 LEU HD1 H 0.812 0.02 2 1126 96 96 LEU HD2 H 0.812 0.02 2 1127 96 96 LEU C C 177.875 0.2 1 1128 96 96 LEU CA C 54.976 0.2 1 1129 96 96 LEU CB C 41.631 0.2 1 1130 96 96 LEU CD1 C 23.31 0.2 1 1131 96 96 LEU CD2 C 23.31 0.2 1 1132 96 96 LEU N N 123.026 0.1 1 1133 97 97 ALA H H 8.125 0.02 1 1134 97 97 ALA HA H 4.282 0.02 1 1135 97 97 ALA HB H 1.433 0.02 1 1136 97 97 ALA C C 178.26 0.2 1 1137 97 97 ALA CA C 52.291 0.2 1 1138 97 97 ALA CB C 18.426 0.2 1 1139 97 97 ALA N N 124.561 0.1 1 1140 98 98 LYS H H 8.06 0.02 1 1141 98 98 LYS HA H 4.27 0.02 1 1142 98 98 LYS HB2 H 1.815 0.02 1 1143 98 98 LYS HB3 H 1.815 0.02 1 1144 98 98 LYS HG2 H 1.49 0.02 1 1145 98 98 LYS HG3 H 1.49 0.02 1 1146 98 98 LYS HD2 H 1.696 0.02 1 1147 98 98 LYS HD3 H 1.696 0.02 1 1148 98 98 LYS HE2 H 3.004 0.02 1 1149 98 98 LYS HE3 H 3.004 0.02 1 1150 98 98 LYS C C 176.593 0.2 1 1151 98 98 LYS CA C 55.662 0.2 1 1152 98 98 LYS CB C 32.357 0.2 1 1153 98 98 LYS CG C 24.245 0.2 1 1154 98 98 LYS CD C 28.369 0.2 1 1155 98 98 LYS CE C 41.573 0.2 1 1156 98 98 LYS N N 120.503 0.1 1 1157 99 99 ALA H H 8.098 0.02 1 1158 99 99 ALA HA H 4.31 0.02 1 1159 99 99 ALA HB H 1.407 0.02 1 1160 99 99 ALA C C 177.234 0.2 1 1161 99 99 ALA CA C 51.447 0.2 1 1162 99 99 ALA CB C 18.891 0.2 1 1163 99 99 ALA N N 125.368 0.1 1 1164 100 100 ALA H H 8.21 0.02 1 1165 100 100 ALA HA H 4.577 0.02 1 1166 100 100 ALA HB H 1.376 0.02 1 1167 100 100 ALA CA C 49.968 0.2 1 1168 100 100 ALA CB C 17.456 0.2 1 1169 100 100 ALA N N 125.765 0.1 1 1170 101 101 PRO HA H 4.441 0.02 1 1171 101 101 PRO HB2 H 2.315 0.02 2 1172 101 101 PRO HB3 H 1.903 0.02 2 1173 101 101 PRO HG2 H 2.025 0.02 1 1174 101 101 PRO HG3 H 2.025 0.02 1 1175 101 101 PRO HD2 H 3.815 0.02 2 1176 101 101 PRO HD3 H 3.647 0.02 2 1177 101 101 PRO C C 177.31 0.2 1 1178 101 101 PRO CA C 62.418 0.2 1 1179 101 101 PRO CB C 31.588 0.2 1 1180 101 101 PRO CG C 27.023 0.2 1 1181 101 101 PRO CD C 49.989 0.2 1 1182 102 102 LYS H H 8.422 0.02 1 1183 102 102 LYS HA H 4.258 0.02 1 1184 102 102 LYS HB2 H 1.85 0.02 1 1185 102 102 LYS HB3 H 1.85 0.02 1 1186 102 102 LYS HG2 H 1.452 0.02 1 1187 102 102 LYS HG3 H 1.452 0.02 1 1188 102 102 LYS HD2 H 1.706 0.02 1 1189 102 102 LYS HD3 H 1.706 0.02 1 1190 102 102 LYS HE2 H 2.996 0.02 1 1191 102 102 LYS HE3 H 2.996 0.02 1 1192 102 102 LYS C C 176.796 0.2 1 1193 102 102 LYS CA C 55.698 0.2 1 1194 102 102 LYS CB C 32.416 0.2 1 1195 102 102 LYS CG C 24.243 0.2 1 1196 102 102 LYS CD C 28.232 0.2 1 1197 102 102 LYS CE C 41.296 0.2 1 1198 102 102 LYS N N 122.377 0.1 1 1199 103 103 GLN H H 8.403 0.02 1 1200 103 103 GLN HA H 4.349 0.02 1 1201 103 103 GLN HB2 H 2.006 0.02 2 1202 103 103 GLN HB3 H 2.113 0.02 2 1203 103 103 GLN HG2 H 2.384 0.02 1 1204 103 103 GLN HG3 H 2.384 0.02 1 1205 103 103 GLN HE21 H 6.961 0.02 2 1206 103 103 GLN HE22 H 7.626 0.02 2 1207 103 103 GLN C C 175.823 0.2 1 1208 103 103 GLN CA C 54.867 0.2 1 1209 103 103 GLN CB C 29.064 0.2 1 1210 103 103 GLN CG C 33.182 0.2 1 1211 103 103 GLN CD C 177.4 0.2 1 1212 103 103 GLN N N 122.774 0.1 1 1213 103 103 GLN NE2 N 113.24 0.1 1 1214 104 104 PHE H H 8.355 0.02 1 1215 104 104 PHE HA H 4.66 0.02 1 1216 104 104 PHE HB2 H 3.052 0.02 2 1217 104 104 PHE HB3 H 3.16 0.02 2 1218 104 104 PHE HD1 H 7.161 0.02 1 1219 104 104 PHE HD2 H 7.161 0.02 1 1220 104 104 PHE C C 176.464 0.2 1 1221 104 104 PHE CA C 57.159 0.2 1 1222 104 104 PHE CB C 38.984 0.2 1 1223 104 104 PHE CD1 C 128.493 0.2 1 1224 104 104 PHE CD2 C 128.493 0.2 1 1225 104 104 PHE N N 122.334 0.1 1 1226 105 105 GLY H H 8.419 0.02 1 1227 105 105 GLY HA2 H 3.935 0.02 1 1228 105 105 GLY HA3 H 3.935 0.02 1 1229 105 105 GLY C C 174.412 0.2 1 1230 105 105 GLY CA C 44.837 0.2 1 1231 105 105 GLY N N 111.358 0.1 1 1232 106 106 ARG H H 8.228 0.02 1 1233 106 106 ARG HA H 4.314 0.02 1 1234 106 106 ARG HB2 H 1.846 0.02 1 1235 106 106 ARG HB3 H 1.846 0.02 1 1236 106 106 ARG HG2 H 1.643 0.02 1 1237 106 106 ARG HG3 H 1.643 0.02 1 1238 106 106 ARG HD2 H 3.205 0.02 1 1239 106 106 ARG HD3 H 3.205 0.02 1 1240 106 106 ARG C C 176.336 0.2 1 1241 106 106 ARG CA C 55.486 0.2 1 1242 106 106 ARG CB C 30.146 0.2 1 1243 106 106 ARG CG C 26.444 0.2 1 1244 106 106 ARG CD C 42.534 0.2 1 1245 106 106 ARG N N 121.485 0.1 1 1246 107 107 ASN H H 8.602 0.02 1 1247 107 107 ASN HA H 4.681 0.02 1 1248 107 107 ASN HB2 H 2.762 0.02 2 1249 107 107 ASN HB3 H 2.868 0.02 2 1250 107 107 ASN HD21 H 6.887 0.02 2 1251 107 107 ASN HD22 H 7.698 0.02 2 1252 107 107 ASN C C 175.438 0.2 1 1253 107 107 ASN CA C 52.727 0.2 1 1254 107 107 ASN CB C 38.091 0.2 1 1255 107 107 ASN CG C 180.147 0.2 1 1256 107 107 ASN N N 120.663 0.1 1 1257 107 107 ASN ND2 N 112.644 0.1 1 1258 108 108 LEU H H 8.25 0.02 1 1259 108 108 LEU HA H 4.31 0.02 1 1260 108 108 LEU HB2 H 1.621 0.02 1 1261 108 108 LEU HB3 H 1.621 0.02 1 1262 108 108 LEU HG H 1.576 0.02 1 1263 108 108 LEU HD1 H 0.935 0.02 2 1264 108 108 LEU HD2 H 0.875 0.02 2 1265 108 108 LEU C C 177.619 0.2 1 1266 108 108 LEU CA C 54.628 0.2 1 1267 108 108 LEU CB C 41.636 0.2 1 1268 108 108 LEU CG C 27.161 0.2 1 1269 108 108 LEU CD1 C 24.519 0.2 1 1270 108 108 LEU CD2 C 22.731 0.2 1 1271 108 108 LEU N N 123.971 0.1 1 1272 109 109 ALA H H 8.261 0.02 1 1273 109 109 ALA HA H 4.309 0.02 1 1274 109 109 ALA HB H 1.434 0.02 1 1275 109 109 ALA C C 178.389 0.2 1 1276 109 109 ALA CA C 52.167 0.2 1 1277 109 109 ALA CB C 18.252 0.2 1 1278 109 109 ALA N N 125.202 0.1 1 1279 110 110 ARG H H 8.224 0.02 1 1280 110 110 ARG HA H 4.281 0.02 1 1281 110 110 ARG HB2 H 1.798 0.02 1 1282 110 110 ARG HB3 H 1.798 0.02 1 1283 110 110 ARG HG2 H 1.683 0.02 1 1284 110 110 ARG HG3 H 1.683 0.02 1 1285 110 110 ARG HD2 H 3.211 0.02 1 1286 110 110 ARG HD3 H 3.211 0.02 1 1287 110 110 ARG HE H 7.353 0.02 1 1288 110 110 ARG C C 176.593 0.2 1 1289 110 110 ARG CA C 55.754 0.2 1 1290 110 110 ARG CB C 30.111 0.2 1 1291 110 110 ARG CG C 26.444 0.2 1 1292 110 110 ARG CD C 42.809 0.2 1 1293 110 110 ARG N N 120.791 0.1 1 1294 110 110 ARG NE N 111.154 0.1 1 1295 111 111 ASP H H 8.276 0.02 1 1296 111 111 ASP HA H 4.578 0.02 1 1297 111 111 ASP HB2 H 2.651 0.02 2 1298 111 111 ASP HB3 H 2.723 0.02 2 1299 111 111 ASP C C 176.738 0.2 1 1300 111 111 ASP CA C 53.788 0.2 1 1301 111 111 ASP CB C 40.74 0.2 1 1302 111 111 ASP N N 121.782 0.1 1 1303 112 112 LYS H H 8.251 0.02 1 1304 112 112 LYS HA H 4.31 0.02 1 1305 112 112 LYS HB2 H 1.808 0.02 1 1306 112 112 LYS HB3 H 1.808 0.02 1 1307 112 112 LYS HG2 H 1.433 0.02 1 1308 112 112 LYS HG3 H 1.433 0.02 1 1309 112 112 LYS HD2 H 1.708 0.02 1 1310 112 112 LYS HD3 H 1.708 0.02 1 1311 112 112 LYS HE2 H 3.03 0.2 1 1312 112 112 LYS HE3 H 3.03 0.02 1 1313 112 112 LYS C C 176.751 0.2 1 1314 112 112 LYS CA C 55.925 0.2 1 1315 112 112 LYS CB C 32.416 0.2 1 1316 112 112 LYS CG C 24.199 0.2 1 1317 112 112 LYS CD C 28.337 0.2 1 1318 112 112 LYS CE C 41.227 0.2 1 1319 112 112 LYS N N 123.077 0.1 1 1320 113 113 LYS H H 8.249 0.02 1 1321 113 113 LYS HA H 4.31 0.02 1 1322 113 113 LYS HB2 H 1.804 0.02 1 1323 113 113 LYS HB3 H 1.804 0.02 1 1324 113 113 LYS HG2 H 1.435 0.02 1 1325 113 113 LYS HG3 H 1.435 0.02 1 1326 113 113 LYS HD2 H 1.708 0.02 1 1327 113 113 LYS HD3 H 1.708 0.02 1 1328 113 113 LYS HE2 H 3.003 0.2 1 1329 113 113 LYS HE3 H 3.003 0.02 1 1330 113 113 LYS C C 177.234 0.2 1 1331 113 113 LYS CA C 55.948 0.2 1 1332 113 113 LYS CB C 32.318 0.2 1 1333 113 113 LYS CG C 24.24 0.2 1 1334 113 113 LYS CD C 28.337 0.2 1 1335 113 113 LYS CE C 41.227 0.2 1 1336 113 113 LYS N N 123.016 0.1 1 1337 114 114 LYS H H 8.281 0.02 1 1338 114 114 LYS HA H 4.247 0.02 1 1339 114 114 LYS HB2 H 1.815 0.02 1 1340 114 114 LYS HB3 H 1.815 0.02 1 1341 114 114 LYS HG2 H 1.471 0.02 1 1342 114 114 LYS HG3 H 1.471 0.02 1 1343 114 114 LYS HD2 H 1.708 0.02 1 1344 114 114 LYS HD3 H 1.708 0.02 1 1345 114 114 LYS HE2 H 3.003 0.02 1 1346 114 114 LYS HE3 H 3.003 0.02 1 1347 114 114 LYS C C 176.849 0.2 1 1348 114 114 LYS CA C 55.809 0.2 1 1349 114 114 LYS CB C 32.317 0.2 1 1350 114 114 LYS CG C 24.223 0.2 1 1351 114 114 LYS CD C 28.337 0.2 1 1352 114 114 LYS CE C 41.227 0.2 1 1353 114 114 LYS N N 122.505 0.1 1 1354 115 115 GLN H H 8.32 0.02 1 1355 115 115 GLN HA H 4.316 0.02 1 1356 115 115 GLN HB2 H 1.907 0.02 1 1357 115 115 GLN HB3 H 1.907 0.02 1 1358 115 115 GLN HG2 H 2.249 0.02 1 1359 115 115 GLN HG3 H 2.249 0.02 1 1360 115 115 GLN HE21 H 6.73 0.02 2 1361 115 115 GLN HE22 H 7.216 0.02 2 1362 115 115 GLN C C 176.208 0.2 1 1363 115 115 GLN CA C 54.912 0.2 1 1364 115 115 GLN CB C 29.011 0.2 1 1365 115 115 GLN CG C 32.907 0.02 1 1366 115 115 GLN N N 121.797 0.1 1 1367 115 115 GLN NE2 N 112.644 0.1 1 1368 116 116 ARG H H 8.485 0.02 1 1369 116 116 ARG HA H 4.372 0.02 1 1370 116 116 ARG HB2 H 1.871 0.02 1 1371 116 116 ARG HB3 H 1.871 0.02 1 1372 116 116 ARG HG2 H 1.641 0.02 1 1373 116 116 ARG HG3 H 1.641 0.02 1 1374 116 116 ARG HD2 H 3.227 0.02 1 1375 116 116 ARG HD3 H 3.227 0.02 1 1376 116 116 ARG C C 175.438 0.2 1 1377 116 116 ARG CA C 55.706 0.2 1 1378 116 116 ARG CB C 30.345 0.2 1 1379 116 116 ARG CG C 26.489 0.2 1 1380 116 116 ARG CD C 42.86 0.2 1 1381 116 116 ARG N N 123.593 0.1 1 1382 117 117 GLY H H 8.529 0.02 1 1383 117 117 GLY HA2 H 3.961 0.2 1 1384 117 117 GLY HA3 H 3.961 0.02 1 1385 117 117 GLY C C 173.385 0.2 1 1386 117 117 GLY CA C 44.698 0.2 1 1387 117 117 GLY N N 111.837 0.1 1 1388 118 118 ARG H H 7.89 0.02 1 1389 118 118 ARG HA H 4.211 0.02 1 1390 118 118 ARG HB2 H 1.848 0.02 2 1391 118 118 ARG HB3 H 1.719 0.02 2 1392 118 118 ARG HG2 H 1.602 0.02 1 1393 118 118 ARG HG3 H 1.602 0.02 1 1394 118 118 ARG HD2 H 3.209 0.02 1 1395 118 118 ARG HD3 H 3.209 0.02 1 1396 118 118 ARG HE H 7.274 0.02 1 1397 118 118 ARG CA C 56.61 0.2 1 1398 118 118 ARG CB C 30.776 0.2 1 1399 118 118 ARG CG C 26.565 0.2 1 1400 118 118 ARG CD C 42.636 0.2 1 1401 118 118 ARG N N 126.468 0.1 1 1402 118 118 ARG NE N 111.154 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 49 63 129 206 803 stop_ save_