data_25944 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of AVR3a_60-147 from Phytophthora infestans ; _BMRB_accession_number 25944 _BMRB_flat_file_name bmr25944.str _Entry_type original _Submission_date 2016-01-08 _Accession_date 2016-01-08 _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 Matena Anja . . 2 Bayer Peter . . 3 Zhukov Igor . . 4 Stanek Jan . . 5 Kozminski Wiktor . . 6 'van West' Pieter . . 7 Wawra Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 539 "13C chemical shifts" 374 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-11 update BMRB 'update entry citation' 2017-01-05 original author 'original release' stop_ _Original_release_date 2016-01-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The RxLR Motif of the Host Targeting Effector AVR3a of Phytophthora infestans Is Cleaved before Secretion. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28522546 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wawra Stephan . . 2 Trusch Franziska . . 3 Matena Anja . . 4 Apostolakis Kostis . . 5 Linne Uwe . . 6 Zhukov Igor . . 7 Stanek Jan . . 8 Kozminski Wiktor . . 9 Davidson Ian . . 10 Secombes Chris J. . 11 Bayer Peter . . 12 'van West' Pieter . . stop_ _Journal_abbreviation 'Plant Cell' _Journal_name_full 'The Plant cell' _Journal_volume 29 _Journal_issue 6 _Journal_ISSN 1532-298X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1184 _Page_last 1195 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AVR3a_60-147 from Phytophthora infestans' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11511.177 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; PNFNLASLNEEMFNVAALTK RADAKKLAKQLMGNDKLADA AYIWWQHNRVTLDQIDTFLK LASRKTQGAKYNQIYNSYMM HLGLTGYEPNSSSVDKLAAA LE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PRO 2 2 ASN 3 3 PHE 4 4 ASN 5 5 LEU 6 6 ALA 7 7 SER 8 8 LEU 9 9 ASN 10 10 GLU 11 11 GLU 12 12 MET 13 13 PHE 14 14 ASN 15 15 VAL 16 16 ALA 17 17 ALA 18 18 LEU 19 19 THR 20 20 LYS 21 21 ARG 22 22 ALA 23 23 ASP 24 24 ALA 25 25 LYS 26 26 LYS 27 27 LEU 28 28 ALA 29 29 LYS 30 30 GLN 31 31 LEU 32 32 MET 33 33 GLY 34 34 ASN 35 35 ASP 36 36 LYS 37 37 LEU 38 38 ALA 39 39 ASP 40 40 ALA 41 41 ALA 42 42 TYR 43 43 ILE 44 44 TRP 45 45 TRP 46 46 GLN 47 47 HIS 48 48 ASN 49 49 ARG 50 50 VAL 51 51 THR 52 52 LEU 53 53 ASP 54 54 GLN 55 55 ILE 56 56 ASP 57 57 THR 58 58 PHE 59 59 LEU 60 60 LYS 61 61 LEU 62 62 ALA 63 63 SER 64 64 ARG 65 65 LYS 66 66 THR 67 67 GLN 68 68 GLY 69 69 ALA 70 70 LYS 71 71 TYR 72 72 ASN 73 73 GLN 74 74 ILE 75 75 TYR 76 76 ASN 77 77 SER 78 78 TYR 79 79 MET 80 80 MET 81 81 HIS 82 82 LEU 83 83 GLY 84 84 LEU 85 85 THR 86 86 GLY 87 87 TYR 88 88 GLU 89 89 PRO 90 90 ASN 91 91 SER 92 92 SER 93 93 SER 94 94 VAL 95 95 ASP 96 96 LYS 97 97 LEU 98 98 ALA 99 99 ALA 100 100 ALA 101 101 LEU 102 102 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q572D3 AVR3a . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'potato late blight agent' 4787 Eukaryota . Phytophthora infestans 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 $entity 'recombinant technology' . Escherichia coli . pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_all_samples _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'Potassium phosphate' 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' DSS 50 uM 'natural abundance' $entity 300 uM 'natural abundance' stop_ save_ save_all_samples2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'Potassium phosphate' 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' DSS 50 uM 'natural abundance' $entity 300 uM '[U-100% 15N]' stop_ save_ save_all_samples3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'Potassium phosphate' 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' DSS 50 uM 'natural abundance' $entity 300 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $all_samples save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $all_samples save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $all_samples save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $all_samples save_ save_3D_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $all_samples save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $all_samples save_ save_3D_HBHANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $all_samples save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $all_samples save_ save_13C-NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _Sample_label $all_samples save_ save_15N-NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label $all_samples save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $all_samples save_ save_4D_HNCOCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HNCOCA' _Sample_label $all_samples save_ save_4D_HNCACO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HNCACO' _Sample_label $all_samples save_ save_4D_HBHACBCANH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HBHACBCANH' _Sample_label $all_samples save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D HBHANH' '3D HBHA(CO)NH' '3D HNCO' '4D HNCOCA' '4D HNCACO' '4D HBHACBCANH' stop_ loop_ _Sample_label $all_samples stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 61 1 PRO HA H 4.340 0.04 . 2 61 1 PRO HB2 H 1.770 0.04 . 3 61 1 PRO HB3 H 2.320 0.04 . 4 61 1 PRO HG2 H 2.010 0.04 . 5 61 1 PRO HG3 H 1.920 0.04 . 6 61 1 PRO HD2 H 3.400 0.04 . 7 61 1 PRO HD3 H 3.360 0.04 . 8 61 1 PRO C C 176.400 0.45 . 9 61 1 PRO CA C 63.250 0.45 . 10 61 1 PRO CB C 32.400 0.45 . 11 61 1 PRO CG C 26.600 0.45 . 12 61 1 PRO CD C 49.100 0.45 . 13 62 2 ASN H H 8.331 0.04 . 14 62 2 ASN HA H 4.638 0.04 . 15 62 2 ASN HB2 H 2.713 0.04 . 16 62 2 ASN HB3 H 2.713 0.04 . 17 62 2 ASN C C 174.541 0.45 . 18 62 2 ASN CA C 53.194 0.45 . 19 62 2 ASN CB C 39.191 0.45 . 20 62 2 ASN N N 118.138 0.05 . 21 63 3 PHE H H 8.358 0.04 . 22 63 3 PHE HA H 4.418 0.04 . 23 63 3 PHE HB2 H 3.032 0.04 . 24 63 3 PHE HB3 H 2.930 0.04 . 25 63 3 PHE HD1 H 7.151 0.01 . 26 63 3 PHE HD2 H 7.151 0.01 . 27 63 3 PHE HE1 H 7.238 0.04 . 28 63 3 PHE HE2 H 7.238 0.04 . 29 63 3 PHE HZ H 7.196 0.01 . 30 63 3 PHE C C 174.939 0.45 . 31 63 3 PHE CA C 57.817 0.45 . 32 63 3 PHE CB C 39.377 0.45 . 33 63 3 PHE N N 121.233 0.05 . 34 64 4 ASN H H 8.333 0.04 . 35 64 4 ASN HA H 4.614 0.04 . 36 64 4 ASN HB2 H 2.727 0.04 . 37 64 4 ASN HB3 H 2.727 0.04 . 38 64 4 ASN C C 175.107 0.45 . 39 64 4 ASN CA C 52.869 0.45 . 40 64 4 ASN CB C 38.853 0.45 . 41 64 4 ASN N N 121.091 0.05 . 42 65 5 LEU H H 8.259 0.04 . 43 65 5 LEU HA H 4.597 0.04 . 44 65 5 LEU HB2 H 1.594 0.04 . 45 65 5 LEU HB3 H 1.594 0.04 . 46 65 5 LEU HD1 H 0.860 0.04 . 47 65 5 LEU C C 177.372 0.45 . 48 65 5 LEU CA C 56.030 0.45 . 49 65 5 LEU CB C 41.775 0.45 . 50 65 5 LEU CD1 C 24.510 0.45 . 51 65 5 LEU CD2 C 23.969 0.45 . 52 65 5 LEU N N 123.882 0.02 . 53 66 6 ALA H H 8.132 0.01 . 54 66 6 ALA HA H 4.213 0.04 . 55 66 6 ALA HB H 1.352 0.01 . 56 66 6 ALA C C 178.088 0.45 . 57 66 6 ALA CA C 53.201 0.45 . 58 66 6 ALA CB C 18.533 0.45 . 59 66 6 ALA N N 122.630 0.07 . 60 67 7 SER H H 7.866 0.02 . 61 67 7 SER HA H 4.333 0.01 . 62 67 7 SER HB2 H 3.802 0.04 . 63 67 7 SER HB3 H 3.802 0.04 . 64 67 7 SER C C 174.347 0.45 . 65 67 7 SER CA C 58.244 0.45 . 66 67 7 SER CB C 63.655 0.45 . 67 67 7 SER N N 113.309 0.01 . 68 68 8 LEU H H 7.786 0.04 . 69 68 8 LEU HA H 4.156 0.03 . 70 68 8 LEU HB2 H 1.447 0.03 . 71 68 8 LEU HB3 H 1.447 0.03 . 72 68 8 LEU HG H 1.525 0.04 . 73 68 8 LEU HD1 H 0.735 0.04 . 74 68 8 LEU C C 176.617 0.45 . 75 68 8 LEU CA C 55.368 0.45 . 76 68 8 LEU CB C 42.800 0.01 . 77 68 8 LEU CD1 C 24.000 0.45 . 78 68 8 LEU CD2 C 25.000 0.45 . 79 68 8 LEU N N 123.236 0.01 . 80 69 9 ASN H H 8.127 0.01 . 81 69 9 ASN HA H 4.502 0.01 . 82 69 9 ASN HB2 H 2.686 0.02 . 83 69 9 ASN HB3 H 2.629 0.04 . 84 69 9 ASN HD21 H 6.843 0.01 . 85 69 9 ASN HD22 H 7.477 0.04 . 86 69 9 ASN C C 175.557 0.45 . 87 69 9 ASN CA C 52.922 0.45 . 88 69 9 ASN CB C 38.529 0.45 . 89 69 9 ASN N N 120.087 0.07 . 90 70 10 GLU H H 8.479 0.02 . 91 70 10 GLU HA H 3.419 0.02 . 92 70 10 GLU HB2 H 1.873 0.02 . 93 70 10 GLU HB3 H 1.927 0.02 . 94 70 10 GLU HG2 H 2.260 0.03 . 95 70 10 GLU HG3 H 2.229 0.04 . 96 70 10 GLU C C 176.176 0.45 . 97 70 10 GLU CA C 58.261 0.45 . 98 70 10 GLU CB C 29.371 0.45 . 99 70 10 GLU CG C 36.884 0.45 . 100 70 10 GLU N N 121.943 0.09 . 101 71 11 GLU H H 7.876 0.04 . 102 71 11 GLU HA H 3.893 0.01 . 103 71 11 GLU HB2 H 1.828 0.04 . 104 71 11 GLU HB3 H 1.873 0.02 . 105 71 11 GLU HG2 H 2.266 0.04 . 106 71 11 GLU HG3 H 2.188 0.04 . 107 71 11 GLU C C 178.292 0.45 . 108 71 11 GLU CA C 57.418 0.45 . 109 71 11 GLU CB C 28.967 0.45 . 110 71 11 GLU CG C 36.159 0.45 . 111 71 11 GLU N N 117.932 0.09 . 112 72 12 MET H H 7.524 0.01 . 113 72 12 MET HA H 3.810 0.04 . 114 72 12 MET HB2 H 1.334 0.01 . 115 72 12 MET HB3 H 1.692 0.04 . 116 72 12 MET HG2 H 1.762 0.04 . 117 72 12 MET HG3 H 1.762 0.04 . 118 72 12 MET C C 175.419 0.45 . 119 72 12 MET CA C 57.481 0.45 . 120 72 12 MET CB C 32.160 0.45 . 121 72 12 MET CG C 29.000 0.45 . 122 72 12 MET N N 118.969 0.20 . 123 73 13 PHE H H 6.975 0.01 . 124 73 13 PHE HA H 4.463 0.01 . 125 73 13 PHE HB2 H 2.985 0.01 . 126 73 13 PHE HB3 H 2.985 0.01 . 127 73 13 PHE HD1 H 6.781 0.04 . 128 73 13 PHE HD2 H 6.781 0.04 . 129 73 13 PHE HE1 H 6.510 0.04 . 130 73 13 PHE HE2 H 6.510 0.04 . 131 73 13 PHE HZ H 6.868 0.04 . 132 73 13 PHE C C 176.009 0.45 . 133 73 13 PHE CA C 54.932 0.45 . 134 73 13 PHE CB C 37.856 0.45 . 135 73 13 PHE N N 113.294 0.08 . 136 74 14 ASN H H 7.211 0.04 . 137 74 14 ASN HA H 4.778 0.04 . 138 74 14 ASN HB2 H 3.152 0.04 . 139 74 14 ASN HB3 H 2.620 0.04 . 140 74 14 ASN C C 176.202 0.45 . 141 74 14 ASN CA C 52.333 0.45 . 142 74 14 ASN CB C 36.421 0.45 . 143 74 14 ASN N N 116.706 0.06 . 144 75 15 VAL H H 7.971 0.04 . 145 75 15 VAL HA H 3.642 0.04 . 146 75 15 VAL HB H 1.737 0.04 . 147 75 15 VAL HG1 H 0.190 0.04 . 148 75 15 VAL HG2 H 0.430 0.01 . 149 75 15 VAL C C 177.523 0.45 . 150 75 15 VAL CA C 63.407 0.45 . 151 75 15 VAL CB C 31.120 0.45 . 152 75 15 VAL CG1 C 21.336 0.45 . 153 75 15 VAL CG2 C 17.500 0.45 . 154 75 15 VAL N N 121.352 0.02 . 155 76 16 ALA H H 8.414 0.04 . 156 76 16 ALA HA H 4.170 0.04 . 157 76 16 ALA HB H 1.427 0.04 . 158 76 16 ALA C C 178.288 0.45 . 159 76 16 ALA CA C 54.170 0.45 . 160 76 16 ALA CB C 17.945 0.45 . 161 76 16 ALA N N 124.345 0.03 . 162 77 17 ALA H H 7.099 0.04 . 163 77 17 ALA HA H 4.309 0.04 . 164 77 17 ALA HB H 1.383 0.03 . 165 77 17 ALA C C 177.660 0.45 . 166 77 17 ALA CA C 51.666 0.45 . 167 77 17 ALA CB C 19.331 0.45 . 168 77 17 ALA N N 116.960 0.04 . 169 78 18 LEU H H 7.256 0.01 . 170 78 18 LEU HA H 4.479 0.04 . 171 78 18 LEU HB2 H 1.990 0.04 . 172 78 18 LEU HB3 H 1.990 0.04 . 173 78 18 LEU HG H 1.682 0.04 . 174 78 18 LEU HD1 H 0.827 0.04 . 175 78 18 LEU HD2 H 0.782 0.04 . 176 78 18 LEU C C 176.424 0.45 . 177 78 18 LEU CA C 54.960 0.45 . 178 78 18 LEU CB C 42.000 0.45 . 179 78 18 LEU CG C 26.200 0.45 . 180 78 18 LEU CD1 C 23.500 0.45 . 181 78 18 LEU CD2 C 26.800 0.45 . 182 78 18 LEU N N 119.640 0.04 . 183 79 19 THR H H 8.319 0.04 . 184 79 19 THR HA H 4.389 0.04 . 185 79 19 THR HB H 4.304 0.04 . 186 79 19 THR HG2 H 1.134 0.04 . 187 79 19 THR C C 174.905 0.45 . 188 79 19 THR CA C 61.970 0.45 . 189 79 19 THR CB C 70.500 0.45 . 190 79 19 THR CG2 C 21.640 0.45 . 191 79 19 THR N N 110.240 0.05 . 192 80 20 LYS H H 7.854 0.01 . 193 80 20 LYS HA H 4.724 0.04 . 194 80 20 LYS HB2 H 1.863 0.04 . 195 80 20 LYS HB3 H 1.863 0.04 . 196 80 20 LYS C C 177.100 0.45 . 197 80 20 LYS CA C 54.890 0.45 . 198 80 20 LYS CB C 33.700 0.45 . 199 80 20 LYS N N 121.645 0.05 . 200 81 21 ARG H H 9.171 0.01 . 201 81 21 ARG HA H 3.831 0.04 . 202 81 21 ARG HB2 H 1.947 0.04 . 203 81 21 ARG HB3 H 1.735 0.04 . 204 81 21 ARG HD2 H 3.418 0.04 . 205 81 21 ARG HD3 H 3.418 0.04 . 206 81 21 ARG C C 178.431 0.45 . 207 81 21 ARG CA C 60.280 0.45 . 208 81 21 ARG CB C 30.600 0.45 . 209 81 21 ARG N N 126.200 0.05 . 210 82 22 ALA H H 8.982 0.04 . 211 82 22 ALA HA H 4.053 0.04 . 212 82 22 ALA HB H 1.424 0.04 . 213 82 22 ALA C C 180.573 0.45 . 214 82 22 ALA CA C 55.480 0.45 . 215 82 22 ALA CB C 18.700 0.45 . 216 82 22 ALA N N 118.555 0.05 . 217 83 23 ASP H H 6.880 0.04 . 218 83 23 ASP HA H 4.455 0.04 . 219 83 23 ASP HB2 H 2.756 0.04 . 220 83 23 ASP HB3 H 2.756 0.04 . 221 83 23 ASP C C 178.418 0.45 . 222 83 23 ASP CA C 56.697 0.45 . 223 83 23 ASP CB C 41.260 0.45 . 224 83 23 ASP N N 116.363 0.01 . 225 84 24 ALA H H 7.882 0.04 . 226 84 24 ALA HA H 4.307 0.04 . 227 84 24 ALA HB H 1.450 0.04 . 228 84 24 ALA C C 178.301 0.45 . 229 84 24 ALA CA C 55.376 0.45 . 230 84 24 ALA CB C 17.900 0.45 . 231 84 24 ALA N N 124.072 0.06 . 232 85 25 LYS H H 8.799 0.04 . 233 85 25 LYS HA H 3.748 0.04 . 234 85 25 LYS HB2 H 2.138 0.04 . 235 85 25 LYS HB3 H 1.871 0.04 . 236 85 25 LYS HG2 H 1.491 0.04 . 237 85 25 LYS HG3 H 1.491 0.04 . 238 85 25 LYS HD2 H 1.761 0.04 . 239 85 25 LYS HD3 H 1.761 0.04 . 240 85 25 LYS C C 177.149 0.45 . 241 85 25 LYS CA C 60.613 0.45 . 242 85 25 LYS CB C 32.433 0.45 . 243 85 25 LYS CG C 24.837 0.45 . 244 85 25 LYS CD C 29.110 0.45 . 245 85 25 LYS N N 118.064 0.19 . 246 86 26 LYS H H 7.507 0.04 . 247 86 26 LYS HA H 3.919 0.04 . 248 86 26 LYS HB2 H 1.941 0.04 . 249 86 26 LYS HB3 H 1.941 0.04 . 250 86 26 LYS HG2 H 1.377 0.04 . 251 86 26 LYS HG3 H 1.377 0.04 . 252 86 26 LYS HD2 H 1.517 0.04 . 253 86 26 LYS HD3 H 1.517 0.04 . 254 86 26 LYS C C 179.262 0.45 . 255 86 26 LYS CA C 59.980 0.45 . 256 86 26 LYS CB C 32.370 0.45 . 257 86 26 LYS CG C 24.559 0.45 . 258 86 26 LYS N N 116.995 0.12 . 259 87 27 LEU H H 7.359 0.04 . 260 87 27 LEU HA H 4.387 0.04 . 261 87 27 LEU HB2 H 1.621 0.04 . 262 87 27 LEU HB3 H 1.621 0.04 . 263 87 27 LEU HG H 1.980 0.04 . 264 87 27 LEU HD1 H 0.911 0.04 . 265 87 27 LEU HD2 H 0.821 0.04 . 266 87 27 LEU C C 178.187 0.45 . 267 87 27 LEU CA C 57.928 0.45 . 268 87 27 LEU CB C 40.941 0.45 . 269 87 27 LEU CG C 27.400 0.45 . 270 87 27 LEU CD1 C 26.063 0.45 . 271 87 27 LEU CD2 C 22.684 0.45 . 272 87 27 LEU N N 118.319 0.12 . 273 88 28 ALA H H 8.571 0.04 . 274 88 28 ALA HA H 3.677 0.04 . 275 88 28 ALA HB H 0.368 0.01 . 276 88 28 ALA C C 179.000 0.45 . 277 88 28 ALA CA C 56.364 0.45 . 278 88 28 ALA CB C 16.138 0.45 . 279 88 28 ALA N N 121.257 0.09 . 280 89 29 LYS H H 8.312 0.04 . 281 89 29 LYS HA H 3.834 0.04 . 282 89 29 LYS HB2 H 1.865 0.04 . 283 89 29 LYS HB3 H 1.865 0.04 . 284 89 29 LYS HG2 H 1.499 0.04 . 285 89 29 LYS HG3 H 1.499 0.04 . 286 89 29 LYS HD2 H 1.771 0.04 . 287 89 29 LYS HD3 H 1.771 0.04 . 288 89 29 LYS C C 180.597 0.45 . 289 89 29 LYS CA C 60.073 0.45 . 290 89 29 LYS CB C 32.334 0.45 . 291 89 29 LYS CG C 25.917 0.45 . 292 89 29 LYS CE C 41.800 0.45 . 293 89 29 LYS N N 114.495 0.03 . 294 90 30 GLN H H 7.793 0.04 . 295 90 30 GLN HA H 4.120 0.04 . 296 90 30 GLN HB2 H 1.917 0.04 . 297 90 30 GLN HB3 H 1.917 0.04 . 298 90 30 GLN HG2 H 2.564 0.04 . 299 90 30 GLN HG3 H 2.235 0.04 . 300 90 30 GLN HE21 H 6.560 0.04 . 301 90 30 GLN HE22 H 7.057 0.04 . 302 90 30 GLN C C 179.114 0.45 . 303 90 30 GLN CA C 59.063 0.45 . 304 90 30 GLN CB C 29.010 0.45 . 305 90 30 GLN CG C 34.759 0.45 . 306 90 30 GLN N N 119.983 0.17 . 307 91 31 LEU H H 8.348 0.04 . 308 91 31 LEU HA H 3.927 0.04 . 309 91 31 LEU HB2 H 1.195 0.04 . 310 91 31 LEU HB3 H 1.195 0.04 . 311 91 31 LEU HG H 2.063 0.04 . 312 91 31 LEU HD1 H 0.468 0.04 . 313 91 31 LEU HD2 H 0.897 0.04 . 314 91 31 LEU C C 178.747 0.45 . 315 91 31 LEU CA C 57.608 0.45 . 316 91 31 LEU CB C 41.099 0.45 . 317 91 31 LEU CG C 26.500 0.45 . 318 91 31 LEU CD1 C 22.200 0.45 . 319 91 31 LEU CD2 C 26.242 0.45 . 320 91 31 LEU N N 117.633 0.11 . 321 92 32 MET H H 8.083 0.04 . 322 92 32 MET HA H 4.291 0.04 . 323 92 32 MET HB2 H 2.225 0.04 . 324 92 32 MET HB3 H 2.072 0.04 . 325 92 32 MET HG2 H 2.862 0.04 . 326 92 32 MET HG3 H 2.862 0.04 . 327 92 32 MET C C 178.337 0.45 . 328 92 32 MET CA C 56.190 0.45 . 329 92 32 MET CB C 33.237 0.45 . 330 92 32 MET N N 115.087 0.11 . 331 93 33 GLY H H 7.514 0.04 . 332 93 33 GLY HA2 H 4.279 0.04 . 333 93 33 GLY HA3 H 3.739 0.04 . 334 93 33 GLY C C 173.716 0.45 . 335 93 33 GLY CA C 45.341 0.45 . 336 93 33 GLY N N 102.979 0.08 . 337 94 34 ASN H H 7.176 0.04 . 338 94 34 ASN HA H 4.911 0.04 . 339 94 34 ASN HB2 H 2.958 0.04 . 340 94 34 ASN HB3 H 2.759 0.04 . 341 94 34 ASN HD21 H 6.900 0.04 . 342 94 34 ASN HD22 H 6.900 0.04 . 343 94 34 ASN C C 173.721 0.45 . 344 94 34 ASN CA C 52.465 0.45 . 345 94 34 ASN CB C 39.303 0.45 . 346 94 34 ASN N N 117.931 0.05 . 347 95 35 ASP H H 8.857 0.01 . 348 95 35 ASP HA H 4.396 0.04 . 349 95 35 ASP HB2 H 2.675 0.04 . 350 95 35 ASP HB3 H 2.675 0.04 . 351 95 35 ASP C C 177.810 0.45 . 352 95 35 ASP CA C 57.193 0.45 . 353 95 35 ASP CB C 40.007 0.45 . 354 95 35 ASP N N 125.367 0.15 . 355 96 36 LYS H H 7.972 0.04 . 356 96 36 LYS HA H 4.146 0.04 . 357 96 36 LYS HB2 H 1.880 0.04 . 358 96 36 LYS HB3 H 1.880 0.04 . 359 96 36 LYS HG2 H 1.446 0.04 . 360 96 36 LYS HG3 H 1.446 0.04 . 361 96 36 LYS HD2 H 1.566 0.04 . 362 96 36 LYS HD3 H 1.566 0.04 . 363 96 36 LYS HE2 H 2.990 0.04 . 364 96 36 LYS HE3 H 2.990 0.04 . 365 96 36 LYS C C 179.704 0.45 . 366 96 36 LYS CA C 58.391 0.45 . 367 96 36 LYS CB C 31.904 0.45 . 368 96 36 LYS CG C 24.991 0.45 . 369 96 36 LYS CE C 41.000 0.45 . 370 96 36 LYS N N 119.269 0.06 . 371 97 37 LEU H H 7.370 0.04 . 372 97 37 LEU HA H 3.938 0.04 . 373 97 37 LEU HB2 H 1.749 0.04 . 374 97 37 LEU HB3 H 1.749 0.04 . 375 97 37 LEU HG H 1.337 0.04 . 376 97 37 LEU HD1 H 0.834 0.04 . 377 97 37 LEU HD2 H 0.700 0.04 . 378 97 37 LEU C C 177.699 0.45 . 379 97 37 LEU CA C 56.863 0.45 . 380 97 37 LEU CB C 42.072 0.45 . 381 97 37 LEU CD1 C 24.948 0.45 . 382 97 37 LEU CD2 C 23.500 0.45 . 383 97 37 LEU N N 122.961 0.10 . 384 98 38 ALA H H 7.918 0.04 . 385 98 38 ALA HA H 3.270 0.04 . 386 98 38 ALA HB H 1.344 0.04 . 387 98 38 ALA C C 176.450 0.45 . 388 98 38 ALA CA C 55.268 0.45 . 389 98 38 ALA CB C 16.619 0.45 . 390 98 38 ALA N N 120.603 0.13 . 391 99 39 ASP H H 7.594 0.04 . 392 99 39 ASP HA H 4.082 0.04 . 393 99 39 ASP HB2 H 2.623 0.04 . 394 99 39 ASP HB3 H 2.508 0.04 . 395 99 39 ASP C C 178.258 0.45 . 396 99 39 ASP CA C 57.308 0.45 . 397 99 39 ASP CB C 40.859 0.45 . 398 99 39 ASP N N 113.981 0.05 . 399 100 40 ALA H H 6.934 0.04 . 400 100 40 ALA HA H 3.831 0.04 . 401 100 40 ALA HB H 1.401 0.04 . 402 100 40 ALA C C 179.459 0.45 . 403 100 40 ALA CA C 54.590 0.45 . 404 100 40 ALA CB C 17.241 0.45 . 405 100 40 ALA N N 119.475 0.45 . 406 101 41 ALA H H 7.384 0.04 . 407 101 41 ALA HA H 1.920 0.04 . 408 101 41 ALA HB H -0.328 0.04 . 409 101 41 ALA C C 177.309 0.45 . 410 101 41 ALA CA C 54.473 0.45 . 411 101 41 ALA CB C 16.412 0.45 . 412 101 41 ALA N N 124.918 0.12 . 413 102 42 TYR H H 7.639 0.04 . 414 102 42 TYR HA H 4.164 0.04 . 415 102 42 TYR HB2 H 2.678 0.04 . 416 102 42 TYR HB3 H 2.520 0.04 . 417 102 42 TYR HD1 H 6.897 0.04 . 418 102 42 TYR HD2 H 6.897 0.04 . 419 102 42 TYR HE1 H 6.757 0.04 . 420 102 42 TYR HE2 H 6.757 0.04 . 421 102 42 TYR C C 179.228 0.45 . 422 102 42 TYR CA C 58.300 0.45 . 423 102 42 TYR CB C 35.365 0.45 . 424 102 42 TYR N N 115.340 0.09 . 425 103 43 ILE H H 7.321 0.04 . 426 103 43 ILE HA H 3.839 0.04 . 427 103 43 ILE HB H 1.735 0.04 . 428 103 43 ILE HG12 H 1.130 0.04 . 429 103 43 ILE HG13 H 1.130 0.04 . 430 103 43 ILE HG2 H 0.860 0.04 . 431 103 43 ILE HD1 H 0.831 0.04 . 432 103 43 ILE C C 178.090 0.45 . 433 103 43 ILE CA C 64.721 0.45 . 434 103 43 ILE CB C 39.511 0.45 . 435 103 43 ILE CG1 C 29.400 0.45 . 436 103 43 ILE CG2 C 17.400 0.45 . 437 103 43 ILE CD1 C 13.500 0.45 . 438 103 43 ILE N N 117.754 0.11 . 439 104 44 TRP H H 8.016 0.01 . 440 104 44 TRP HA H 4.049 0.04 . 441 104 44 TRP HB2 H 3.098 0.04 . 442 104 44 TRP HB3 H 3.003 0.04 . 443 104 44 TRP HD1 H 7.372 0.04 . 444 104 44 TRP HE1 H 10.262 0.04 . 445 104 44 TRP HE3 H 7.549 0.01 . 446 104 44 TRP HZ2 H 7.436 0.04 . 447 104 44 TRP HZ3 H 7.086 0.01 . 448 104 44 TRP HH2 H 7.020 0.01 . 449 104 44 TRP C C 181.073 0.45 . 450 104 44 TRP CA C 63.008 0.45 . 451 104 44 TRP CB C 30.286 0.45 . 452 104 44 TRP CD1 C 127.400 0.45 . 453 104 44 TRP CE3 C 120.200 0.45 . 454 104 44 TRP CZ2 C 114.700 0.45 . 455 104 44 TRP CZ3 C 120.600 0.45 . 456 104 44 TRP CH2 C 123.600 0.45 . 457 104 44 TRP N N 124.439 0.23 . 458 104 44 TRP NE1 N 130.500 0.05 . 459 105 45 TRP H H 10.044 0.04 . 460 105 45 TRP HA H 4.537 0.04 . 461 105 45 TRP HB2 H 3.147 0.04 . 462 105 45 TRP HB3 H 3.005 0.04 . 463 105 45 TRP HD1 H 7.431 0.04 . 464 105 45 TRP HE1 H 10.394 0.04 . 465 105 45 TRP HE3 H 6.079 0.04 . 466 105 45 TRP HZ2 H 6.670 0.04 . 467 105 45 TRP HZ3 H 6.701 0.04 . 468 105 45 TRP HH2 H 6.808 0.01 . 469 105 45 TRP C C 178.515 0.45 . 470 105 45 TRP CA C 58.862 0.45 . 471 105 45 TRP CB C 28.572 0.45 . 472 105 45 TRP CE3 C 121.000 0.45 . 473 105 45 TRP CZ2 C 112.000 0.45 . 474 105 45 TRP CH2 C 123.100 0.45 . 475 105 45 TRP N N 121.640 0.09 . 476 105 45 TRP NE1 N 126.000 0.05 . 477 106 46 GLN H H 8.652 0.04 . 478 106 46 GLN HA H 4.276 0.04 . 479 106 46 GLN HB2 H 2.625 0.04 . 480 106 46 GLN HB3 H 2.340 0.04 . 481 106 46 GLN HG2 H 2.503 0.04 . 482 106 46 GLN HG3 H 2.503 0.04 . 483 106 46 GLN C C 180.992 0.45 . 484 106 46 GLN CA C 59.809 0.45 . 485 106 46 GLN CB C 26.732 0.45 . 486 106 46 GLN CG C 32.818 0.45 . 487 106 46 GLN N N 120.394 0.05 . 488 107 47 HIS H H 8.640 0.04 . 489 107 47 HIS HA H 4.304 0.04 . 490 107 47 HIS HB2 H 3.164 0.04 . 491 107 47 HIS HB3 H 3.079 0.04 . 492 107 47 HIS C C 175.745 0.45 . 493 107 47 HIS CA C 53.405 0.45 . 494 107 47 HIS CB C 28.839 0.45 . 495 107 47 HIS N N 118.999 0.06 . 496 108 48 ASN H H 7.851 0.01 . 497 108 48 ASN HA H 4.387 0.04 . 498 108 48 ASN HB2 H 2.377 0.04 . 499 108 48 ASN HB3 H 1.861 0.04 . 500 108 48 ASN HD21 H 5.927 0.01 . 501 108 48 ASN HD22 H 6.128 0.04 . 502 108 48 ASN C C 172.379 0.45 . 503 108 48 ASN CA C 53.783 0.45 . 504 108 48 ASN CB C 38.582 0.45 . 505 108 48 ASN N N 115.577 0.07 . 506 108 48 ASN ND2 N 113.900 0.05 . 507 109 49 ARG H H 7.790 0.04 . 508 109 49 ARG HA H 3.837 0.04 . 509 109 49 ARG HB2 H 1.906 0.04 . 510 109 49 ARG HB3 H 1.906 0.04 . 511 109 49 ARG HG2 H 1.496 0.04 . 512 109 49 ARG HG3 H 1.496 0.04 . 513 109 49 ARG C C 175.105 0.45 . 514 109 49 ARG CA C 57.252 0.45 . 515 109 49 ARG CB C 26.100 0.45 . 516 109 49 ARG CG C 26.676 0.45 . 517 109 49 ARG CD C 38.571 0.45 . 518 109 49 ARG N N 114.746 0.07 . 519 110 50 VAL H H 8.556 0.04 . 520 110 50 VAL HA H 4.169 0.04 . 521 110 50 VAL HB H 1.896 0.04 . 522 110 50 VAL HG1 H 1.155 0.04 . 523 110 50 VAL HG2 H 0.480 0.04 . 524 110 50 VAL C C 178.261 0.45 . 525 110 50 VAL CA C 63.272 0.45 . 526 110 50 VAL CB C 31.060 0.45 . 527 110 50 VAL CG1 C 23.200 0.45 . 528 110 50 VAL CG2 C 21.000 0.45 . 529 110 50 VAL N N 120.612 0.04 . 530 111 51 THR H H 8.706 0.01 . 531 111 51 THR HA H 4.761 0.04 . 532 111 51 THR HB H 4.451 0.04 . 533 111 51 THR HG2 H 1.336 0.01 . 534 111 51 THR C C 176.097 0.45 . 535 111 51 THR CA C 60.823 0.45 . 536 111 51 THR CB C 71.497 0.45 . 537 111 51 THR CG2 C 22.170 0.45 . 538 111 51 THR N N 122.788 0.07 . 539 112 52 LEU H H 8.990 0.01 . 540 112 52 LEU HA H 3.996 0.04 . 541 112 52 LEU HB2 H 1.678 0.04 . 542 112 52 LEU HB3 H 1.678 0.04 . 543 112 52 LEU HG H 1.540 0.04 . 544 112 52 LEU HD1 H 0.601 0.04 . 545 112 52 LEU HD2 H 0.354 0.04 . 546 112 52 LEU C C 179.154 0.45 . 547 112 52 LEU CA C 58.472 0.45 . 548 112 52 LEU CB C 40.238 0.45 . 549 112 52 LEU CG C 26.800 0.45 . 550 112 52 LEU CD1 C 25.400 0.45 . 551 112 52 LEU CD2 C 23.700 0.45 . 552 112 52 LEU N N 120.755 0.21 . 553 113 53 ASP H H 8.204 0.04 . 554 113 53 ASP HA H 4.547 0.04 . 555 113 53 ASP HB2 H 2.694 0.04 . 556 113 53 ASP HB3 H 2.610 0.04 . 557 113 53 ASP C C 178.795 0.45 . 558 113 53 ASP CA C 57.267 0.45 . 559 113 53 ASP CB C 40.462 0.45 . 560 113 53 ASP N N 117.391 0.10 . 561 114 54 GLN H H 7.761 0.04 . 562 114 54 GLN HB2 H 1.990 0.04 . 563 114 54 GLN HB3 H 1.990 0.04 . 564 114 54 GLN HG2 H 2.360 0.04 . 565 114 54 GLN HG3 H 2.360 0.04 . 566 114 54 GLN C C 179.913 0.45 . 567 114 54 GLN CA C 59.022 0.45 . 568 114 54 GLN CB C 29.100 0.45 . 569 114 54 GLN CG C 35.612 0.45 . 570 114 54 GLN N N 119.886 0.07 . 571 115 55 ILE H H 7.864 0.04 . 572 115 55 ILE HG12 H 1.466 0.04 . 573 115 55 ILE HG13 H 0.722 0.04 . 574 115 55 ILE HG2 H 0.943 0.04 . 575 115 55 ILE HD1 H -1.040 0.04 . 576 115 55 ILE C C 177.425 0.45 . 577 115 55 ILE CA C 61.603 0.45 . 578 115 55 ILE CB C 33.900 0.45 . 579 115 55 ILE CG1 C 27.500 0.45 . 580 115 55 ILE CG2 C 18.100 0.45 . 581 115 55 ILE CD1 C 6.734 0.45 . 582 115 55 ILE N N 121.501 0.12 . 583 116 56 ASP H H 8.840 0.04 . 584 116 56 ASP HA H 4.337 0.04 . 585 116 56 ASP HB2 H 3.032 0.04 . 586 116 56 ASP HB3 H 2.872 0.04 . 587 116 56 ASP C C 177.692 0.45 . 588 116 56 ASP CA C 58.337 0.45 . 589 116 56 ASP CB C 42.299 0.45 . 590 116 56 ASP N N 122.017 0.05 . 591 117 57 THR H H 8.148 0.04 . 592 117 57 THR HA H 4.239 0.04 . 593 117 57 THR HB H 3.685 0.04 . 594 117 57 THR HG2 H 1.212 0.04 . 595 117 57 THR C C 176.138 0.45 . 596 117 57 THR CA C 67.433 0.45 . 597 117 57 THR CB C 68.636 0.45 . 598 117 57 THR CG2 C 21.600 0.45 . 599 117 57 THR N N 114.652 0.02 . 600 118 58 PHE H H 7.650 0.04 . 601 118 58 PHE HA H 4.598 0.04 . 602 118 58 PHE HB2 H 3.350 0.04 . 603 118 58 PHE HB3 H 3.235 0.04 . 604 118 58 PHE HD1 H 7.168 0.04 . 605 118 58 PHE HD2 H 7.168 0.04 . 606 118 58 PHE HE1 H 7.367 0.04 . 607 118 58 PHE HE2 H 7.367 0.04 . 608 118 58 PHE HZ H 6.900 0.04 . 609 118 58 PHE C C 176.122 0.45 . 610 118 58 PHE CA C 59.150 0.45 . 611 118 58 PHE CB C 38.571 0.45 . 612 118 58 PHE N N 124.453 0.04 . 613 119 59 LEU H H 8.543 0.04 . 614 119 59 LEU HA H 3.423 0.04 . 615 119 59 LEU HB2 H 1.995 0.04 . 616 119 59 LEU HB3 H 1.995 0.04 . 617 119 59 LEU HG H 1.451 0.04 . 618 119 59 LEU HD1 H 1.002 0.04 . 619 119 59 LEU HD2 H 0.284 0.04 . 620 119 59 LEU C C 179.603 0.45 . 621 119 59 LEU CA C 57.710 0.45 . 622 119 59 LEU CB C 39.800 0.45 . 623 119 59 LEU CG C 26.400 0.45 . 624 119 59 LEU CD1 C 27.240 0.45 . 625 119 59 LEU CD2 C 21.700 0.45 . 626 119 59 LEU N N 120.652 0.08 . 627 120 60 LYS H H 8.105 0.04 . 628 120 60 LYS HA H 3.563 0.04 . 629 120 60 LYS HB2 H 1.730 0.04 . 630 120 60 LYS HB3 H 1.730 0.04 . 631 120 60 LYS HG2 H 1.442 0.04 . 632 120 60 LYS HG3 H 1.442 0.04 . 633 120 60 LYS HE2 H 2.980 0.04 . 634 120 60 LYS HE3 H 2.980 0.04 . 635 120 60 LYS C C 178.258 0.45 . 636 120 60 LYS CA C 59.797 0.45 . 637 120 60 LYS CB C 32.464 0.45 . 638 120 60 LYS CG C 28.800 0.45 . 639 120 60 LYS N N 119.870 0.07 . 640 121 61 LEU H H 7.496 0.04 . 641 121 61 LEU HA H 4.117 0.04 . 642 121 61 LEU HB2 H 1.671 0.01 . 643 121 61 LEU HB3 H 1.671 0.01 . 644 121 61 LEU HG H 1.465 0.01 . 645 121 61 LEU HD1 H 0.838 0.04 . 646 121 61 LEU HD2 H 0.706 0.04 . 647 121 61 LEU C C 178.029 0.45 . 648 121 61 LEU CA C 56.880 0.45 . 649 121 61 LEU CB C 42.059 0.45 . 650 121 61 LEU CG C 26.100 0.45 . 651 121 61 LEU CD1 C 23.700 0.45 . 652 121 61 LEU CD2 C 25.500 0.45 . 653 121 61 LEU N N 120.600 0.05 . 654 122 62 ALA H H 7.827 0.04 . 655 122 62 ALA HA H 3.901 0.04 . 656 122 62 ALA HB H 1.009 0.04 . 657 122 62 ALA C C 178.505 0.45 . 658 122 62 ALA CA C 54.603 0.45 . 659 122 62 ALA CB C 19.400 0.45 . 660 122 62 ALA N N 118.900 0.05 . 661 123 63 SER H H 7.839 0.04 . 662 123 63 SER HA H 3.390 0.04 . 663 123 63 SER HB2 H 3.870 0.04 . 664 123 63 SER HB3 H 3.870 0.04 . 665 123 63 SER C C 170.257 0.45 . 666 123 63 SER CA C 59.687 0.45 . 667 123 63 SER CB C 62.300 0.45 . 668 123 63 SER N N 111.351 0.02 . 669 127 67 GLN H H 8.201 0.01 . 670 127 67 GLN HA H 4.009 0.04 . 671 127 67 GLN HB2 H 2.337 0.04 . 672 127 67 GLN HB3 H 2.337 0.04 . 673 127 67 GLN HG2 H 2.176 0.04 . 674 127 67 GLN HG3 H 2.176 0.04 . 675 127 67 GLN HE21 H 7.582 0.04 . 676 127 67 GLN HE22 H 6.837 0.04 . 677 127 67 GLN C C 176.000 0.45 . 678 127 67 GLN CA C 56.950 0.45 . 679 127 67 GLN CB C 26.500 0.45 . 680 127 67 GLN CG C 33.500 0.45 . 681 127 67 GLN N N 122.300 0.05 . 682 127 67 GLN NE2 N 111.600 0.05 . 683 128 68 GLY H H 8.512 0.04 . 684 128 68 GLY HA2 H 4.024 0.04 . 685 128 68 GLY HA3 H 3.448 0.04 . 686 128 68 GLY C C 174.914 0.45 . 687 128 68 GLY CA C 45.622 0.45 . 688 128 68 GLY N N 105.200 0.05 . 689 129 69 ALA H H 8.046 0.01 . 690 129 69 ALA HA H 4.020 0.04 . 691 129 69 ALA HB H 1.454 0.04 . 692 129 69 ALA C C 180.176 0.45 . 693 129 69 ALA CA C 55.000 0.45 . 694 129 69 ALA CB C 18.200 0.45 . 695 129 69 ALA N N 125.585 0.01 . 696 130 70 LYS H H 7.928 0.04 . 697 130 70 LYS HA H 3.923 0.04 . 698 130 70 LYS HB2 H 1.585 0.04 . 699 130 70 LYS HB3 H 1.585 0.04 . 700 130 70 LYS C C 176.800 0.45 . 701 130 70 LYS CA C 58.530 0.45 . 702 130 70 LYS N N 116.500 0.05 . 703 131 71 TYR H H 7.465 0.04 . 704 131 71 TYR HA H 5.173 0.04 . 705 131 71 TYR HB2 H 3.647 0.04 . 706 131 71 TYR HB3 H 2.498 0.04 . 707 131 71 TYR HD1 H 6.937 0.04 . 708 131 71 TYR HD2 H 6.937 0.04 . 709 131 71 TYR HE1 H 6.557 0.04 . 710 131 71 TYR HE2 H 6.557 0.04 . 711 131 71 TYR C C 175.800 0.45 . 712 131 71 TYR CA C 55.810 0.45 . 713 131 71 TYR CB C 40.500 0.45 . 714 131 71 TYR N N 116.400 0.05 . 715 132 72 ASN H H 7.675 0.01 . 716 132 72 ASN HA H 4.421 0.04 . 717 132 72 ASN HB2 H 3.028 0.04 . 718 132 72 ASN HB3 H 2.778 0.04 . 719 132 72 ASN HD21 H 6.895 0.04 . 720 132 72 ASN HD22 H 7.701 0.04 . 721 132 72 ASN C C 176.000 0.45 . 722 132 72 ASN CA C 56.600 0.45 . 723 132 72 ASN CB C 38.690 0.45 . 724 132 72 ASN N N 120.200 0.05 . 725 132 72 ASN ND2 N 110.800 0.05 . 726 133 73 GLN H H 9.111 0.01 . 727 133 73 GLN HA H 4.212 0.04 . 728 133 73 GLN HB2 H 1.993 0.04 . 729 133 73 GLN HB3 H 1.960 0.04 . 730 133 73 GLN HG2 H 2.336 0.04 . 731 133 73 GLN HG3 H 2.336 0.04 . 732 133 73 GLN C C 178.600 0.45 . 733 133 73 GLN CA C 59.610 0.45 . 734 133 73 GLN CB C 29.460 0.45 . 735 133 73 GLN CG C 33.790 0.45 . 736 133 73 GLN N N 119.800 0.05 . 737 134 74 ILE H H 7.944 0.01 . 738 134 74 ILE HA H 4.409 0.04 . 739 134 74 ILE HB H 2.330 0.04 . 740 134 74 ILE HG12 H 1.857 0.04 . 741 134 74 ILE HG13 H 1.857 0.04 . 742 134 74 ILE HG2 H 1.450 0.04 . 743 134 74 ILE HD1 H 1.034 0.04 . 744 134 74 ILE C C 177.100 0.45 . 745 134 74 ILE CA C 63.410 0.45 . 746 134 74 ILE CB C 37.700 0.45 . 747 134 74 ILE CG1 C 28.600 0.45 . 748 134 74 ILE CG2 C 17.900 0.45 . 749 134 74 ILE CD1 C 13.800 0.45 . 750 134 74 ILE N N 119.200 0.05 . 751 135 75 TYR H H 6.718 0.04 . 752 135 75 TYR HA H 3.891 0.04 . 753 135 75 TYR HB2 H 3.182 0.04 . 754 135 75 TYR HB3 H 2.933 0.04 . 755 135 75 TYR HD1 H 6.966 0.04 . 756 135 75 TYR HD2 H 6.966 0.04 . 757 135 75 TYR HE1 H 6.890 0.04 . 758 135 75 TYR HE2 H 6.890 0.04 . 759 135 75 TYR C C 176.800 0.45 . 760 135 75 TYR CA C 62.650 0.45 . 761 135 75 TYR CB C 38.950 0.45 . 762 135 75 TYR N N 119.600 0.05 . 763 136 76 ASN H H 8.901 0.04 . 764 136 76 ASN HA H 4.385 0.04 . 765 136 76 ASN HB2 H 2.806 0.04 . 766 136 76 ASN HB3 H 2.806 0.04 . 767 136 76 ASN C C 178.600 0.45 . 768 136 76 ASN CA C 56.310 0.45 . 769 136 76 ASN N N 115.900 0.05 . 770 137 77 SER H H 8.512 0.01 . 771 137 77 SER HA H 4.219 0.04 . 772 137 77 SER HB2 H 3.558 0.04 . 773 137 77 SER HB3 H 3.340 0.04 . 774 137 77 SER C C 176.800 0.45 . 775 137 77 SER CA C 62.600 0.45 . 776 137 77 SER N N 117.000 0.05 . 777 138 78 TYR H H 8.299 0.04 . 778 138 78 TYR HA H 4.379 0.04 . 779 138 78 TYR HB2 H 2.822 0.04 . 780 138 78 TYR HB3 H 3.369 0.04 . 781 138 78 TYR HD1 H 6.840 0.04 . 782 138 78 TYR HD2 H 6.840 0.04 . 783 138 78 TYR C C 176.600 0.45 . 784 138 78 TYR CA C 59.800 0.45 . 785 138 78 TYR CB C 37.200 0.45 . 786 138 78 TYR N N 125.400 0.05 . 787 139 79 MET H H 8.264 0.01 . 788 139 79 MET HA H 3.421 0.04 . 789 139 79 MET HB2 H 2.165 0.04 . 790 139 79 MET HB3 H 1.852 0.04 . 791 139 79 MET HG2 H 2.816 0.04 . 792 139 79 MET HG3 H 2.234 0.04 . 793 139 79 MET HE H 1.690 0.04 . 794 139 79 MET C C 178.400 0.45 . 795 139 79 MET CA C 60.400 0.45 . 796 139 79 MET CB C 32.750 0.45 . 797 139 79 MET CG C 31.200 0.45 . 798 139 79 MET N N 118.400 0.06 . 799 140 80 MET H H 7.907 0.01 . 800 140 80 MET HA H 4.136 0.04 . 801 140 80 MET HB2 H 2.121 0.04 . 802 140 80 MET HB3 H 1.750 0.04 . 803 140 80 MET HG2 H 2.667 0.04 . 804 140 80 MET HG3 H 2.667 0.04 . 805 140 80 MET C C 179.418 0.45 . 806 140 80 MET CA C 58.419 0.45 . 807 140 80 MET CB C 32.400 0.45 . 808 140 80 MET N N 117.172 0.07 . 809 141 81 HIS H H 8.115 0.01 . 810 141 81 HIS HA H 4.123 0.04 . 811 141 81 HIS HB2 H 3.413 0.04 . 812 141 81 HIS HB3 H 3.113 0.04 . 813 141 81 HIS C C 177.339 0.45 . 814 141 81 HIS CA C 60.130 0.45 . 815 141 81 HIS CB C 29.556 0.45 . 816 141 81 HIS N N 121.510 0.14 . 817 142 82 LEU H H 7.979 0.01 . 818 142 82 LEU HA H 3.856 0.04 . 819 142 82 LEU HB2 H 1.591 0.04 . 820 142 82 LEU HB3 H 1.219 0.04 . 821 142 82 LEU HG H 1.009 0.04 . 822 142 82 LEU HD1 H 0.714 0.04 . 823 142 82 LEU HD2 H 0.303 0.04 . 824 142 82 LEU C C 178.330 0.45 . 825 142 82 LEU CA C 56.000 0.45 . 826 142 82 LEU CB C 42.503 0.45 . 827 142 82 LEU CG C 27.000 0.45 . 828 142 82 LEU CD1 C 21.400 0.45 . 829 142 82 LEU CD2 C 25.390 0.45 . 830 142 82 LEU N N 117.015 0.06 . 831 143 83 GLY H H 7.755 0.04 . 832 143 83 GLY HA2 H 3.908 0.04 . 833 143 83 GLY HA3 H 3.812 0.04 . 834 143 83 GLY C C 174.964 0.45 . 835 143 83 GLY CA C 45.799 0.45 . 836 143 83 GLY N N 106.661 0.13 . 837 144 84 LEU H H 7.568 0.04 . 838 144 84 LEU HA H 4.399 0.04 . 839 144 84 LEU HB2 H 1.526 0.04 . 840 144 84 LEU HB3 H 1.526 0.04 . 841 144 84 LEU HG H 1.572 0.04 . 842 144 84 LEU HD1 H 0.796 0.04 . 843 144 84 LEU HD2 H 0.765 0.04 . 844 144 84 LEU C C 177.302 0.45 . 845 144 84 LEU CA C 55.048 0.45 . 846 144 84 LEU CB C 42.662 0.45 . 847 144 84 LEU CG C 26.310 0.45 . 848 144 84 LEU CD1 C 25.729 0.45 . 849 144 84 LEU CD2 C 22.991 0.45 . 850 144 84 LEU N N 120.273 0.02 . 851 145 85 THR H H 8.005 0.01 . 852 145 85 THR HA H 4.291 0.04 . 853 145 85 THR HB H 4.141 0.04 . 854 145 85 THR HG2 H 1.094 0.04 . 855 145 85 THR C C 175.115 0.45 . 856 145 85 THR CA C 62.122 0.45 . 857 145 85 THR CB C 69.882 0.45 . 858 145 85 THR CG2 C 21.470 0.45 . 859 145 85 THR N N 111.602 0.17 . 860 146 86 GLY H H 8.246 0.04 . 861 146 86 GLY HA2 H 3.922 0.04 . 862 146 86 GLY HA3 H 3.839 0.04 . 863 146 86 GLY C C 173.491 0.45 . 864 146 86 GLY CA C 45.335 0.45 . 865 146 86 GLY N N 110.816 0.02 . 866 147 87 TYR H H 7.935 0.04 . 867 147 87 TYR HA H 4.505 0.04 . 868 147 87 TYR HB2 H 2.901 0.04 . 869 147 87 TYR HB3 H 2.901 0.04 . 870 147 87 TYR HD1 H 7.027 0.04 . 871 147 87 TYR HD2 H 7.027 0.04 . 872 147 87 TYR HE1 H 6.760 0.04 . 873 147 87 TYR HE2 H 6.760 0.04 . 874 147 87 TYR C C 175.166 0.45 . 875 147 87 TYR CA C 58.010 0.45 . 876 147 87 TYR CB C 39.058 0.45 . 877 147 87 TYR N N 119.845 0.03 . 878 148 88 GLU H H 8.205 0.01 . 879 148 88 GLU HA H 4.517 0.04 . 880 148 88 GLU HB2 H 1.924 0.04 . 881 148 88 GLU HB3 H 1.803 0.04 . 882 148 88 GLU HG2 H 2.186 0.04 . 883 148 88 GLU HG3 H 2.186 0.04 . 884 148 88 GLU C C 174.024 0.45 . 885 148 88 GLU CA C 53.851 0.45 . 886 148 88 GLU CB C 30.050 0.45 . 887 148 88 GLU N N 125.299 0.13 . 888 149 89 PRO HA H 4.302 0.04 . 889 149 89 PRO HB2 H 1.702 0.04 . 890 149 89 PRO HB3 H 2.238 0.04 . 891 149 89 PRO HG2 H 1.980 0.04 . 892 149 89 PRO HG3 H 1.980 0.04 . 893 149 89 PRO HD2 H 3.680 0.04 . 894 149 89 PRO HD3 H 3.550 0.04 . 895 149 89 PRO C C 176.800 0.45 . 896 149 89 PRO CA C 63.237 0.45 . 897 149 89 PRO CB C 32.100 0.45 . 898 149 89 PRO CG C 26.900 0.45 . 899 149 89 PRO CD C 50.300 0.45 . 900 150 90 ASN H H 8.649 0.01 . 901 150 90 ASN HA H 4.658 0.04 . 902 150 90 ASN HB2 H 2.820 0.04 . 903 150 90 ASN HB3 H 2.785 0.04 . 904 150 90 ASN HD21 H 6.800 0.04 . 905 150 90 ASN HD22 H 6.800 0.04 . 906 150 90 ASN C C 175.462 0.45 . 907 150 90 ASN CA C 53.497 0.45 . 908 150 90 ASN CB C 38.809 0.45 . 909 150 90 ASN N N 118.411 0.14 . 910 151 91 SER H H 8.255 0.04 . 911 151 91 SER HA H 4.396 0.04 . 912 151 91 SER HB2 H 3.900 0.04 . 913 151 91 SER HB3 H 3.900 0.04 . 914 151 91 SER C C 174.844 0.45 . 915 151 91 SER CA C 58.769 0.45 . 916 151 91 SER CB C 63.927 0.45 . 917 151 91 SER N N 116.049 0.08 . 918 152 92 SER H H 8.399 0.04 . 919 152 92 SER HA H 4.414 0.04 . 920 152 92 SER HB2 H 3.882 0.04 . 921 152 92 SER HB3 H 3.882 0.04 . 922 152 92 SER C C 174.749 0.45 . 923 152 92 SER CA C 58.651 0.45 . 924 152 92 SER CB C 63.952 0.45 . 925 152 92 SER N N 117.736 0.06 . 926 153 93 SER H H 8.308 0.04 . 927 153 93 SER HA H 4.437 0.04 . 928 153 93 SER HB2 H 3.882 0.04 . 929 153 93 SER HB3 H 3.882 0.04 . 930 153 93 SER C C 174.918 0.45 . 931 153 93 SER CA C 58.696 0.45 . 932 153 93 SER CB C 63.822 0.45 . 933 153 93 SER N N 117.731 0.03 . 934 154 94 VAL H H 8.026 0.04 . 935 154 94 VAL HA H 4.020 0.04 . 936 154 94 VAL HB H 2.073 0.04 . 937 154 94 VAL HG1 H 0.910 0.04 . 938 154 94 VAL HG2 H 0.910 0.04 . 939 154 94 VAL C C 176.301 0.45 . 940 154 94 VAL CA C 63.176 0.45 . 941 154 94 VAL CB C 32.797 0.45 . 942 154 94 VAL CG1 C 21.200 0.45 . 943 154 94 VAL CG2 C 20.600 0.45 . 944 154 94 VAL N N 121.028 0.07 . 945 155 95 ASP H H 8.274 0.04 . 946 155 95 ASP HA H 4.537 0.04 . 947 155 95 ASP HB2 H 2.594 0.04 . 948 155 95 ASP HB3 H 2.684 0.04 . 949 155 95 ASP C C 176.937 0.45 . 950 155 95 ASP CA C 54.806 0.45 . 951 155 95 ASP CB C 41.014 0.45 . 952 155 95 ASP N N 122.997 0.12 . 953 156 96 LYS H H 8.159 0.01 . 954 156 96 LYS HA H 4.163 0.04 . 955 156 96 LYS HB2 H 1.775 0.04 . 956 156 96 LYS HB3 H 1.775 0.04 . 957 156 96 LYS HG2 H 1.381 0.04 . 958 156 96 LYS HG3 H 1.381 0.04 . 959 156 96 LYS HE2 H 2.990 0.04 . 960 156 96 LYS HE3 H 2.990 0.04 . 961 156 96 LYS C C 177.534 0.45 . 962 156 96 LYS CA C 57.500 0.45 . 963 156 96 LYS CB C 32.171 0.45 . 964 156 96 LYS CG C 24.573 0.45 . 965 156 96 LYS N N 121.796 0.06 . 966 157 97 LEU H H 8.097 0.01 . 967 157 97 LEU HA H 4.216 0.04 . 968 157 97 LEU HB2 H 1.679 0.04 . 969 157 97 LEU HB3 H 1.679 0.04 . 970 157 97 LEU HG H 1.580 0.04 . 971 157 97 LEU HD1 H 0.893 0.04 . 972 157 97 LEU HD2 H 0.826 0.04 . 973 157 97 LEU C C 177.892 0.45 . 974 157 97 LEU CA C 56.024 0.45 . 975 157 97 LEU CB C 41.755 0.45 . 976 157 97 LEU CD1 C 25.000 0.45 . 977 157 97 LEU CD2 C 23.500 0.45 . 978 157 97 LEU N N 121.703 0.14 . 979 158 98 ALA H H 7.998 0.04 . 980 158 98 ALA HA H 4.158 0.04 . 981 158 98 ALA HB H 1.378 0.04 . 982 158 98 ALA C C 178.590 0.45 . 983 158 98 ALA CA C 53.201 0.45 . 984 158 98 ALA CB C 18.643 0.45 . 985 158 98 ALA N N 123.261 0.24 . 986 159 99 ALA H H 8.009 0.01 . 987 159 99 ALA HA H 4.173 0.04 . 988 159 99 ALA HB H 1.372 0.04 . 989 159 99 ALA C C 178.303 0.45 . 990 159 99 ALA CA C 53.182 0.45 . 991 159 99 ALA CB C 18.638 0.45 . 992 159 99 ALA N N 121.686 0.06 . 993 160 100 ALA H H 7.950 0.01 . 994 160 100 ALA HA H 4.218 0.04 . 995 160 100 ALA HB H 1.382 0.04 . 996 160 100 ALA C C 178.276 0.45 . 997 160 100 ALA CA C 52.889 0.45 . 998 160 100 ALA CB C 18.756 0.45 . 999 160 100 ALA N N 121.570 0.28 . 1000 161 101 LEU H H 7.931 0.01 . 1001 161 101 LEU HA H 4.223 0.04 . 1002 161 101 LEU HB2 H 1.618 0.04 . 1003 161 101 LEU HB3 H 1.618 0.04 . 1004 161 101 LEU HD1 H 0.896 0.04 . 1005 161 101 LEU HD2 H 0.831 0.04 . 1006 161 101 LEU C C 177.673 0.45 . 1007 161 101 LEU CA C 55.529 0.45 . 1008 161 101 LEU CB C 42.213 0.45 . 1009 161 101 LEU CD1 C 24.590 0.45 . 1010 161 101 LEU N N 120.160 0.14 . 1011 162 102 GLU H H 8.036 0.04 . 1012 162 102 GLU C C 176.399 0.45 . 1013 162 102 GLU CA C 56.788 0.45 . 1014 162 102 GLU CB C 30.000 0.45 . 1015 162 102 GLU N N 120.515 0.36 . stop_ save_