data_16305 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of a camelid nanobody directed against human alpha-synuclein ; _BMRB_accession_number 16305 _BMRB_flat_file_name bmr16305.str _Entry_type original _Submission_date 2009-05-18 _Accession_date 2009-05-18 _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 Vuchelen Anneleen . . 2 O'Day Elizabeth . . 3 Hsu Danny . . 4 'De Genst' Erwin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 595 "13C chemical shifts" 432 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-25 update BMRB 'complete entry citation' 2009-10-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N assignments of a camelid nanobody directed against human alpha-synuclein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19763886 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vuchelen Anneleen . . 2 O'Day Elizabeth . . 3 'De Genst' Erwin . . 4 Pardon Els . . 5 Wyns Lode . . 6 Dumoulin Mireille . . 7 Dobson Chris . . 8 Christodoulou John . . 9 Hsu Danny . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 231 _Page_last 233 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NbSyn2 Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NbSyn2 $NbSyn2 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_NbSyn2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NbSyn2 _Molecular_mass 14440.9 _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'Antibody fragment from Camel' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; QGQLVESGGGSVQAGGSLRL SCAASGIDSSSYCMGWFRQR PGKEREGVARINGLGGVKTA YADSVKDRFTISRDNAENTV YLQMNSLKPEDTAIYYCAAK FSPGYCGGSWSNFGYWGQGT QVTVSSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 GLY 3 GLN 4 LEU 5 VAL 6 GLU 7 SER 8 GLY 9 GLY 10 GLY 11 SER 12 VAL 13 GLN 14 ALA 15 GLY 16 GLY 17 SER 18 LEU 19 ARG 20 LEU 21 SER 22 CYS 23 ALA 24 ALA 25 SER 26 GLY 27 ILE 28 ASP 29 SER 30 SER 31 SER 32 TYR 33 CYS 34 MET 35 GLY 36 TRP 37 PHE 38 ARG 39 GLN 40 ARG 41 PRO 42 GLY 43 LYS 44 GLU 45 ARG 46 GLU 47 GLY 48 VAL 49 ALA 50 ARG 51 ILE 52 ASN 53 GLY 54 LEU 55 GLY 56 GLY 57 VAL 58 LYS 59 THR 60 ALA 61 TYR 62 ALA 63 ASP 64 SER 65 VAL 66 LYS 67 ASP 68 ARG 69 PHE 70 THR 71 ILE 72 SER 73 ARG 74 ASP 75 ASN 76 ALA 77 GLU 78 ASN 79 THR 80 VAL 81 TYR 82 LEU 83 GLN 84 MET 85 ASN 86 SER 87 LEU 88 LYS 89 PRO 90 GLU 91 ASP 92 THR 93 ALA 94 ILE 95 TYR 96 TYR 97 CYS 98 ALA 99 ALA 100 LYS 101 PHE 102 SER 103 PRO 104 GLY 105 TYR 106 CYS 107 GLY 108 GLY 109 SER 110 TRP 111 SER 112 ASN 113 PHE 114 GLY 115 TYR 116 TRP 117 GLY 118 GLN 119 GLY 120 THR 121 GLN 122 VAL 123 THR 124 VAL 125 SER 126 SER 127 HIS 128 HIS 129 HIS 130 HIS 131 HIS 132 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2X6M "Structure Of A Single Domain Camelid Antibody Fragment In Complex With A C-Terminal Peptide Of Alpha-Synuclein" 95.45 126 100.00 100.00 1.28e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NbSyn2 'even-toed ungulates' 9844 Eukaryota Metazoa Lama glama 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 $NbSyn2 'recombinant technology' . Escherichia coli WK6 pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NbSyn2 300 uM '[U-95% 13C; U-95% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium acetate' 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address 'Jung, YS and Zweckstetter, M' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_NOESY_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY HSQC' _Sample_label $sample_1 save_ save_3D_TOCSY_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_NbSyn2_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 4.8 . 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 carbon' ppm 0 external direct . . . 1 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D NOESY HSQC' '3D TOCSY HSQC' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $NbSyn2_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NbSyn2 _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 GLN HA H 4.610 0.01 1 2 1 1 GLN HE21 H 7.130 0.01 5 3 1 1 GLN HE22 H 7.819 0.01 5 4 1 1 GLN C C 172.543 0.03 1 5 1 1 GLN CA C 55.683 0.03 1 6 1 1 GLN NE2 N 111.978 0.05 5 7 2 2 GLY H H 8.542 0.01 1 8 2 2 GLY HA2 H 4.254 0.01 2 9 2 2 GLY HA3 H 3.374 0.01 2 10 2 2 GLY C C 172.318 0.03 1 11 2 2 GLY CA C 45.313 0.03 1 12 2 2 GLY N N 111.205 0.05 1 13 3 3 GLN H H 8.634 0.01 1 14 3 3 GLN HA H 4.578 0.01 1 15 3 3 GLN HB2 H 2.298 0.01 2 16 3 3 GLN HB3 H 2.298 0.01 2 17 3 3 GLN HE21 H 7.130 0.01 5 18 3 3 GLN HE22 H 7.819 0.01 5 19 3 3 GLN C C 173.495 0.03 1 20 3 3 GLN CA C 55.650 0.03 1 21 3 3 GLN CB C 31.981 0.03 1 22 3 3 GLN N N 120.676 0.05 1 23 3 3 GLN NE2 N 111.978 0.05 5 24 4 4 LEU H H 8.445 0.01 1 25 4 4 LEU HA H 4.926 0.01 1 26 4 4 LEU HB2 H 1.452 0.01 2 27 4 4 LEU HB3 H 1.047 0.01 2 28 4 4 LEU HG H 0.477 0.01 1 29 4 4 LEU C C 176.287 0.03 1 30 4 4 LEU CA C 53.628 0.03 1 31 4 4 LEU CB C 43.643 0.03 1 32 4 4 LEU CD1 C 23.617 0.03 1 33 4 4 LEU CD2 C 23.617 0.03 1 34 4 4 LEU CG C 25.696 0.03 1 35 4 4 LEU N N 122.547 0.05 1 36 4 4 LEU HD1 H 0.510 0.01 1 37 4 4 LEU HD2 H 0.510 0.01 1 38 5 5 VAL H H 8.338 0.01 1 39 5 5 VAL HA H 4.408 0.01 1 40 5 5 VAL HB H 2.033 0.01 1 41 5 5 VAL C C 176.543 0.03 1 42 5 5 VAL CA C 62.302 0.03 1 43 5 5 VAL CB C 35.385 0.03 1 44 5 5 VAL CG1 C 20.671 0.03 2 45 5 5 VAL CG2 C 20.671 0.03 2 46 5 5 VAL N N 120.290 0.05 1 47 5 5 VAL HG1 H 0.973 0.01 2 48 5 5 VAL HG2 H 0.973 0.01 2 49 6 6 GLU H H 10.008 0.01 1 50 6 6 GLU HA H 5.742 0.01 1 51 6 6 GLU HB2 H 2.229 0.01 2 52 6 6 GLU HB3 H 2.229 0.01 2 53 6 6 GLU HG2 H 2.392 0.01 2 54 6 6 GLU HG3 H 2.392 0.01 2 55 6 6 GLU C C 177.158 0.03 1 56 6 6 GLU CA C 56.804 0.03 1 57 6 6 GLU CB C 31.136 0.03 1 58 6 6 GLU CG C 37.317 0.03 1 59 6 6 GLU N N 130.899 0.05 1 60 7 7 SER H H 9.416 0.01 1 61 7 7 SER HA H 4.826 0.01 1 62 7 7 SER HB2 H 3.941 0.01 2 63 7 7 SER HB3 H 3.941 0.01 2 64 7 7 SER C C 173.708 0.03 1 65 7 7 SER CA C 58.190 0.03 1 66 7 7 SER CB C 65.735 0.03 1 67 7 7 SER N N 114.977 0.05 1 68 8 8 GLY H H 8.679 0.01 1 69 8 8 GLY HA2 H 4.672 0.01 2 70 8 8 GLY HA3 H 3.775 0.01 2 71 8 8 GLY C C 174.575 0.03 1 72 8 8 GLY CA C 45.019 0.03 1 73 8 8 GLY N N 107.896 0.05 1 74 9 9 GLY H H 7.687 0.01 1 75 9 9 GLY HA2 H 4.089 0.01 5 76 9 9 GLY HA3 H 3.535 0.01 2 77 9 9 GLY C C 173.131 0.03 1 78 9 9 GLY CA C 45.658 0.03 5 79 9 9 GLY N N 106.073 0.05 1 80 10 10 GLY H H 7.528 0.01 1 81 10 10 GLY HA2 H 4.214 0.01 2 82 10 10 GLY HA3 H 3.985 0.01 2 83 10 10 GLY C C 171.722 0.03 1 84 10 10 GLY CA C 44.945 0.03 1 85 10 10 GLY N N 106.992 0.05 1 86 11 11 SER H H 8.394 0.01 1 87 11 11 SER HA H 5.606 0.01 1 88 11 11 SER HB2 H 3.757 0.01 2 89 11 11 SER HB3 H 3.704 0.01 5 90 11 11 SER C C 174.592 0.03 1 91 11 11 SER CA C 56.601 0.03 1 92 11 11 SER CB C 64.368 0.03 5 93 11 11 SER N N 115.812 0.05 1 94 12 12 VAL H H 8.865 0.01 1 95 12 12 VAL HA H 4.585 0.01 1 96 12 12 VAL HB H 2.040 0.01 1 97 12 12 VAL C C 174.116 0.03 1 98 12 12 VAL CA C 59.481 0.03 1 99 12 12 VAL CB C 35.820 0.03 1 100 12 12 VAL CG1 C 20.486 0.03 4 101 12 12 VAL CG2 C 20.486 0.03 4 102 12 12 VAL N N 121.857 0.05 1 103 12 12 VAL HG1 H 0.793 0.01 4 104 12 12 VAL HG2 H 0.793 0.01 4 105 13 13 GLN H H 8.364 0.01 1 106 13 13 GLN HA H 4.592 0.01 1 107 13 13 GLN HB2 H 1.971 0.01 2 108 13 13 GLN HB3 H 1.687 0.01 5 109 13 13 GLN HE21 H 7.130 0.01 5 110 13 13 GLN HE22 H 7.819 0.01 5 111 13 13 GLN HG2 H 2.364 0.01 2 112 13 13 GLN C C 176.061 0.03 1 113 13 13 GLN CA C 54.828 0.03 1 114 13 13 GLN CB C 29.749 0.03 5 115 13 13 GLN CG C 33.746 0.03 1 116 13 13 GLN N N 122.513 0.05 1 117 13 13 GLN NE2 N 111.978 0.05 5 118 14 14 ALA H H 8.118 0.01 1 119 14 14 ALA HA H 3.637 0.01 1 120 14 14 ALA HB H 1.295 0.01 1 121 14 14 ALA C C 178.153 0.03 1 122 14 14 ALA CA C 53.700 0.03 1 123 14 14 ALA CB C 17.809 0.03 1 124 14 14 ALA N N 123.771 0.05 1 125 15 15 GLY H H 9.775 0.01 1 126 15 15 GLY HA2 H 4.447 0.01 2 127 15 15 GLY HA3 H 3.561 0.01 2 128 15 15 GLY C C 175.460 0.03 1 129 15 15 GLY CA C 44.914 0.03 1 130 15 15 GLY N N 113.197 0.05 1 131 16 16 GLY H H 8.413 0.01 1 132 16 16 GLY HA2 H 4.341 0.01 2 133 16 16 GLY HA3 H 3.764 0.01 2 134 16 16 GLY C C 170.693 0.03 1 135 16 16 GLY CA C 44.602 0.03 1 136 16 16 GLY N N 109.411 0.05 1 137 17 17 SER H H 7.918 0.01 1 138 17 17 SER HA H 5.577 0.01 1 139 17 17 SER HB2 H 3.810 0.01 2 140 17 17 SER HB3 H 3.687 0.01 2 141 17 17 SER C C 173.185 0.03 1 142 17 17 SER CA C 56.545 0.03 1 143 17 17 SER CB C 67.399 0.03 1 144 17 17 SER N N 110.249 0.05 1 145 18 18 LEU H H 8.594 0.01 1 146 18 18 LEU HA H 4.365 0.01 1 147 18 18 LEU HB2 H 1.274 0.01 2 148 18 18 LEU HB3 H 1.274 0.01 2 149 18 18 LEU HD2 H 0.723 0.01 2 150 18 18 LEU HG H 1.264 0.01 5 151 18 18 LEU C C 173.529 0.03 1 152 18 18 LEU CA C 54.604 0.03 1 153 18 18 LEU CB C 48.088 0.03 1 154 18 18 LEU CD1 C 25.328 0.03 2 155 18 18 LEU CD2 C 25.328 0.03 2 156 18 18 LEU CG C 26.881 0.03 5 157 18 18 LEU N N 122.034 0.05 1 158 18 18 LEU HD1 H 0.711 0.01 2 159 19 19 ARG H H 8.156 0.01 1 160 19 19 ARG HA H 4.993 0.01 1 161 19 19 ARG HB2 H 1.747 0.01 2 162 19 19 ARG HB3 H 1.607 0.01 2 163 19 19 ARG HD2 H 2.888 0.01 2 164 19 19 ARG HD3 H 2.888 0.01 2 165 19 19 ARG HG2 H 1.285 0.01 2 166 19 19 ARG HG3 H 1.285 0.01 2 167 19 19 ARG C C 175.730 0.03 1 168 19 19 ARG CA C 53.726 0.03 1 169 19 19 ARG CB C 32.525 0.03 1 170 19 19 ARG CD C 43.566 0.03 1 171 19 19 ARG CG C 27.696 0.03 1 172 19 19 ARG N N 122.865 0.05 1 173 20 20 LEU H H 8.806 0.01 1 174 20 20 LEU HA H 4.887 0.01 1 175 20 20 LEU HB2 H 1.180 0.01 2 176 20 20 LEU HB3 H 0.819 0.01 2 177 20 20 LEU HD1 H 0.282 0.01 2 178 20 20 LEU HD2 H -0.053 0.01 2 179 20 20 LEU HG H 1.182 0.01 1 180 20 20 LEU C C 176.958 0.03 1 181 20 20 LEU CA C 53.701 0.03 1 182 20 20 LEU CB C 43.824 0.03 1 183 20 20 LEU CD1 C 21.197 0.03 2 184 20 20 LEU CD2 C 26.253 0.03 2 185 20 20 LEU CG C 26.280 0.03 1 186 20 20 LEU N N 126.886 0.05 1 187 21 21 SER H H 8.912 0.01 1 188 21 21 SER HA H 5.225 0.01 5 189 21 21 SER HB2 H 3.702 0.01 2 190 21 21 SER HB3 H 3.702 0.01 2 191 21 21 SER CA C 57.085 0.03 5 192 21 21 SER CB C 66.455 0.03 1 193 21 21 SER N N 114.546 0.05 1 194 22 22 CYS H H 9.022 0.01 1 195 22 22 CYS HA H 5.037 0.01 1 196 22 22 CYS HB2 H 3.293 0.01 2 197 22 22 CYS HB3 H 3.293 0.01 2 198 22 22 CYS CA C 53.829 0.03 1 199 22 22 CYS CB C 41.517 0.03 1 200 22 22 CYS N N 123.989 0.05 1 201 23 23 ALA H H 8.731 0.01 1 202 23 23 ALA HA H 4.703 0.01 1 203 23 23 ALA HB H 1.385 0.01 1 204 23 23 ALA C C 176.651 0.03 1 205 23 23 ALA CA C 51.585 0.03 1 206 23 23 ALA CB C 20.094 0.03 1 207 23 23 ALA N N 130.370 0.05 1 208 24 24 ALA H H 8.362 0.01 1 209 24 24 ALA HA H 5.218 0.01 1 210 24 24 ALA HB H 1.134 0.01 1 211 24 24 ALA C C 176.958 0.03 1 212 24 24 ALA CA C 50.807 0.03 1 213 24 24 ALA CB C 20.687 0.03 1 214 24 24 ALA N N 127.151 0.05 1 215 25 25 SER H H 8.753 0.01 1 216 25 25 SER HA H 4.645 0.01 1 217 25 25 SER HB2 H 3.792 0.01 5 218 25 25 SER HB3 H 3.792 0.01 5 219 25 25 SER C C 174.954 0.03 1 220 25 25 SER CA C 57.229 0.03 1 221 25 25 SER CB C 64.799 0.03 5 222 25 25 SER N N 114.983 0.05 1 223 26 26 GLY H H 9.108 0.01 1 224 26 26 GLY HA2 H 4.163 0.01 2 225 26 26 GLY HA3 H 3.590 0.01 2 226 26 26 GLY C C 173.131 0.03 1 227 26 26 GLY CA C 45.851 0.03 1 228 26 26 GLY N N 114.102 0.05 1 229 27 27 ILE H H 7.000 0.01 1 230 27 27 ILE HA H 4.107 0.01 1 231 27 27 ILE HB H 1.124 0.01 1 232 27 27 ILE HD1 H -0.469 0.01 1 233 27 27 ILE HG12 H 0.781 0.01 2 234 27 27 ILE HG13 H 0.155 0.01 2 235 27 27 ILE HG2 H 0.201 0.01 1 236 27 27 ILE C C 173.429 0.03 1 237 27 27 ILE CA C 59.445 0.03 1 238 27 27 ILE CB C 41.880 0.03 1 239 27 27 ILE CD1 C 11.726 0.03 1 240 27 27 ILE CG1 C 26.073 0.03 1 241 27 27 ILE CG2 C 16.834 0.03 1 242 27 27 ILE N N 113.531 0.05 1 243 28 28 ASP H H 8.216 0.01 1 244 28 28 ASP HA H 4.708 0.01 1 245 28 28 ASP HB2 H 2.705 0.01 2 246 28 28 ASP HB3 H 2.705 0.01 2 247 28 28 ASP C C 176.856 0.03 1 248 28 28 ASP CA C 52.726 0.03 1 249 28 28 ASP CB C 40.611 0.03 1 250 28 28 ASP N N 122.964 0.05 1 251 29 29 SER H H 9.404 0.01 1 252 29 29 SER HA H 3.981 0.01 1 253 29 29 SER HB2 H 3.503 0.01 2 254 29 29 SER HB3 H 3.503 0.01 2 255 29 29 SER C C 176.101 0.03 1 256 29 29 SER CA C 62.598 0.03 1 257 29 29 SER CB C 63.773 0.03 1 258 29 29 SER N N 122.612 0.05 1 259 30 30 SER H H 8.464 0.01 1 260 30 30 SER HA H 4.168 0.01 1 261 30 30 SER HB2 H 3.902 0.01 5 262 30 30 SER HB3 H 3.902 0.01 5 263 30 30 SER C C 175.327 0.03 1 264 30 30 SER CA C 61.713 0.03 1 265 30 30 SER CB C 63.260 0.03 5 266 30 30 SER N N 117.912 0.05 1 267 31 31 SER H H 7.944 0.01 1 268 31 31 SER HA H 4.344 0.01 1 269 31 31 SER HB2 H 4.005 0.01 2 270 31 31 SER HB3 H 4.005 0.01 2 271 31 31 SER C C 174.551 0.03 1 272 31 31 SER CA C 59.927 0.03 1 273 31 31 SER CB C 64.586 0.03 1 274 31 31 SER N N 114.951 0.05 1 275 32 32 TYR H H 7.599 0.01 1 276 32 32 TYR HA H 4.427 0.01 1 277 32 32 TYR HB2 H 2.662 0.01 2 278 32 32 TYR HB3 H 2.662 0.01 2 279 32 32 TYR C C 174.110 0.03 1 280 32 32 TYR CA C 58.530 0.03 1 281 32 32 TYR CB C 40.929 0.03 1 282 32 32 TYR N N 121.990 0.05 1 283 33 33 CYS H H 8.931 0.01 1 284 33 33 CYS HA H 5.161 0.01 1 285 33 33 CYS HB2 H 3.218 0.01 2 286 33 33 CYS HB3 H 3.218 0.01 2 287 33 33 CYS C C 173.835 0.03 1 288 33 33 CYS CA C 56.645 0.03 1 289 33 33 CYS CB C 43.792 0.03 1 290 33 33 CYS N N 120.007 0.05 1 291 34 34 MET H H 8.263 0.01 1 292 34 34 MET HA H 5.759 0.01 1 293 34 34 MET HB2 H 1.946 0.01 2 294 34 34 MET HB3 H 1.946 0.01 2 295 34 34 MET HE H 1.651 0.01 5 296 34 34 MET HG2 H 2.547 0.01 2 297 34 34 MET HG3 H 2.796 0.01 2 298 34 34 MET C C 176.110 0.03 1 299 34 34 MET CA C 51.976 0.03 1 300 34 34 MET CB C 32.872 0.03 1 301 34 34 MET CE C 14.552 0.03 5 302 34 34 MET CG C 30.672 0.03 1 303 34 34 MET N N 128.015 0.05 1 304 35 35 GLY H H 9.388 0.01 1 305 35 35 GLY HA2 H 5.239 0.01 2 306 35 35 GLY HA3 H 3.448 0.01 2 307 35 35 GLY C C 170.982 0.03 1 308 35 35 GLY CA C 44.612 0.03 1 309 35 35 GLY N N 107.409 0.05 1 310 36 36 TRP H H 9.274 0.01 1 311 36 36 TRP HA H 5.818 0.01 1 312 36 36 TRP HB2 H 3.223 0.01 2 313 36 36 TRP HB3 H 2.819 0.01 2 314 36 36 TRP CA C 55.795 0.03 1 315 36 36 TRP CB C 33.522 0.03 1 316 36 36 TRP N N 115.940 0.05 1 317 37 37 PHE H H 10.371 0.01 1 318 37 37 PHE HA H 5.262 0.01 1 319 37 37 PHE HB2 H 3.069 0.01 2 320 37 37 PHE HB3 H 3.069 0.01 2 321 37 37 PHE C C 174.987 0.03 1 322 37 37 PHE CA C 55.944 0.03 1 323 37 37 PHE CB C 45.017 0.03 1 324 37 37 PHE N N 123.340 0.05 1 325 38 38 ARG H H 9.763 0.01 1 326 38 38 ARG HA H 5.775 0.01 1 327 38 38 ARG HB2 H 0.753 0.01 2 328 38 38 ARG HB3 H 0.874 0.01 2 329 38 38 ARG HD2 H 2.506 0.01 2 330 38 38 ARG HD3 H 2.506 0.01 2 331 38 38 ARG HG2 H 1.201 0.01 2 332 38 38 ARG HG3 H 1.201 0.01 2 333 38 38 ARG C C 173.876 0.03 1 334 38 38 ARG CA C 53.756 0.03 1 335 38 38 ARG CB C 32.839 0.03 1 336 38 38 ARG CD C 45.302 0.03 1 337 38 38 ARG CG C 24.497 0.03 1 338 38 38 ARG N N 115.887 0.05 1 339 39 39 GLN H H 9.458 0.01 1 340 39 39 GLN HA H 4.459 0.01 5 341 39 39 GLN HB2 H 2.385 0.01 2 342 39 39 GLN HB3 H 2.506 0.01 2 343 39 39 GLN HE21 H 6.981 0.01 2 344 39 39 GLN HE22 H 7.652 0.01 4 345 39 39 GLN HG2 H 2.193 0.01 2 346 39 39 GLN HG3 H 2.193 0.01 2 347 39 39 GLN C C 175.442 0.03 1 348 39 39 GLN CA C 54.890 0.03 5 349 39 39 GLN CB C 32.721 0.03 1 350 39 39 GLN CG C 29.334 0.03 1 351 39 39 GLN N N 123.167 0.05 1 352 39 39 GLN NE2 N 111.537 0.05 4 353 40 40 ARG H H 9.358 0.01 1 354 40 40 ARG HA H 4.623 0.01 1 355 40 40 ARG HB2 H 1.683 0.01 5 356 40 40 ARG HB3 H 1.683 0.01 5 357 40 40 ARG HD2 H 3.083 0.01 2 358 40 40 ARG HD3 H 3.083 0.01 2 359 40 40 ARG CA C 55.644 0.03 1 360 40 40 ARG CB C 29.692 0.03 5 361 40 40 ARG CD C 42.347 0.03 1 362 40 40 ARG N N 131.878 0.05 1 363 41 41 PRO HA H 4.278 0.01 1 364 41 41 PRO HB2 H 2.269 0.01 2 365 41 41 PRO HB3 H 2.269 0.01 2 366 41 41 PRO HD2 H 3.868 0.01 5 367 41 41 PRO HD3 H 3.595 0.01 2 368 41 41 PRO HG2 H 2.008 0.01 2 369 41 41 PRO HG3 H 2.132 0.01 2 370 41 41 PRO C C 178.637 0.03 1 371 41 41 PRO CA C 64.453 0.03 1 372 41 41 PRO CB C 31.512 0.03 1 373 41 41 PRO CD C 50.325 0.03 5 374 41 41 PRO CG C 27.770 0.03 1 375 42 42 GLY H H 8.814 0.01 1 376 42 42 GLY HA2 H 4.069 0.01 5 377 42 42 GLY HA3 H 3.744 0.01 2 378 42 42 GLY C C 174.182 0.03 1 379 42 42 GLY CA C 45.779 0.03 5 380 42 42 GLY N N 113.103 0.05 1 381 43 43 LYS H H 7.995 0.01 1 382 43 43 LYS HA H 4.818 0.01 1 383 43 43 LYS HB2 H 1.508 0.01 2 384 43 43 LYS HB3 H 1.508 0.01 2 385 43 43 LYS HD2 H 1.924 0.01 2 386 43 43 LYS HD3 H 1.924 0.01 2 387 43 43 LYS C C 176.285 0.03 1 388 43 43 LYS CA C 53.692 0.03 1 389 43 43 LYS CB C 34.911 0.03 1 390 43 43 LYS CD C 33.287 0.03 1 391 43 43 LYS N N 119.632 0.05 1 392 44 44 GLU H H 8.360 0.01 1 393 44 44 GLU HA H 4.334 0.01 1 394 44 44 GLU HB2 H 1.939 0.01 2 395 44 44 GLU HB3 H 1.939 0.01 2 396 44 44 GLU HG2 H 2.366 0.01 2 397 44 44 GLU HG3 H 2.366 0.01 2 398 44 44 GLU C C 177.031 0.03 1 399 44 44 GLU CA C 55.718 0.03 1 400 44 44 GLU CB C 30.349 0.03 1 401 44 44 GLU CG C 36.132 0.03 1 402 44 44 GLU N N 118.672 0.05 1 403 45 45 ARG H H 8.767 0.01 1 404 45 45 ARG HA H 4.421 0.01 1 405 45 45 ARG HB2 H 1.555 0.01 2 406 45 45 ARG HB3 H 1.555 0.01 2 407 45 45 ARG HD2 H 2.148 0.01 2 408 45 45 ARG HD3 H 2.116 0.01 2 409 45 45 ARG HG2 H 1.377 0.01 2 410 45 45 ARG HG3 H 1.377 0.01 2 411 45 45 ARG C C 175.587 0.03 1 412 45 45 ARG CA C 57.822 0.03 1 413 45 45 ARG CB C 30.454 0.03 1 414 45 45 ARG CD C 43.199 0.03 1 415 45 45 ARG CG C 27.262 0.03 1 416 45 45 ARG N N 122.607 0.05 1 417 46 46 GLU H H 9.356 0.01 1 418 46 46 GLU HA H 4.795 0.01 1 419 46 46 GLU HB2 H 1.918 0.01 2 420 46 46 GLU HB3 H 1.918 0.01 2 421 46 46 GLU HG2 H 2.307 0.01 2 422 46 46 GLU HG3 H 2.307 0.01 2 423 46 46 GLU C C 175.568 0.03 1 424 46 46 GLU CA C 53.587 0.03 1 425 46 46 GLU CB C 33.276 0.03 1 426 46 46 GLU CG C 35.459 0.03 1 427 46 46 GLU N N 124.037 0.05 1 428 47 47 GLY H H 8.558 0.01 1 429 47 47 GLY HA2 H 3.654 0.01 2 430 47 47 GLY HA3 H 3.654 0.01 2 431 47 47 GLY C C 172.589 0.03 1 432 47 47 GLY CA C 45.715 0.03 1 433 47 47 GLY N N 112.384 0.05 1 434 48 48 VAL H H 8.233 0.01 1 435 48 48 VAL HA H 4.143 0.01 1 436 48 48 VAL HB H 2.081 0.01 1 437 48 48 VAL HG1 H 1.059 0.01 2 438 48 48 VAL HG2 H 0.893 0.01 2 439 48 48 VAL C C 174.343 0.03 1 440 48 48 VAL CA C 62.983 0.03 1 441 48 48 VAL CB C 33.732 0.03 1 442 48 48 VAL CG1 C 22.705 0.03 2 443 48 48 VAL CG2 C 19.763 0.03 2 444 48 48 VAL N N 118.504 0.05 1 445 49 49 ALA H H 8.089 0.01 1 446 49 49 ALA HA H 5.611 0.01 1 447 49 49 ALA HB H 1.559 0.01 1 448 49 49 ALA C C 175.269 0.03 1 449 49 49 ALA CA C 51.446 0.03 1 450 49 49 ALA CB C 24.999 0.03 1 451 49 49 ALA N N 119.414 0.05 1 452 50 50 ARG H H 9.039 0.01 1 453 50 50 ARG HA H 5.722 0.01 1 454 50 50 ARG HB2 H 1.904 0.01 2 455 50 50 ARG HB3 H 1.904 0.01 2 456 50 50 ARG C C 172.628 0.03 1 457 50 50 ARG CA C 55.402 0.03 1 458 50 50 ARG CB C 32.335 0.03 1 459 50 50 ARG N N 117.680 0.05 1 460 51 51 ILE H H 9.385 0.01 1 461 51 51 ILE HA H 5.055 0.01 1 462 51 51 ILE HB H 1.539 0.01 1 463 51 51 ILE HD1 H 0.886 0.01 1 464 51 51 ILE HG2 H 0.990 0.01 1 465 51 51 ILE C C 172.372 0.03 1 466 51 51 ILE CA C 59.076 0.03 1 467 51 51 ILE CB C 42.748 0.03 1 468 51 51 ILE CD1 C 14.683 0.03 1 469 51 51 ILE CG2 C 14.560 0.03 1 470 51 51 ILE N N 119.940 0.05 1 471 52 52 ASN H H 7.914 0.01 1 472 52 52 ASN HA H 5.123 0.01 1 473 52 52 ASN HB2 H 3.024 0.01 2 474 52 52 ASN HB3 H 2.833 0.01 2 475 52 52 ASN HD21 H 7.509 0.01 2 476 52 52 ASN CA C 53.731 0.03 1 477 52 52 ASN CB C 40.806 0.03 1 478 52 52 ASN N N 123.039 0.05 1 479 52 52 ASN ND2 N 110.817 0.05 1 480 53 53 GLY H H 7.106 0.01 1 481 53 53 GLY HA2 H 3.258 0.01 2 482 53 53 GLY HA3 H 4.081 0.01 2 483 53 53 GLY C C 173.871 0.03 1 484 53 53 GLY CA C 45.302 0.03 1 485 53 53 GLY N N 105.473 0.05 1 486 53 54 LEU HD1 H 0.711 0.01 2 487 54 54 LEU H H 7.702 0.01 1 488 54 54 LEU HA H 4.130 0.01 1 489 54 54 LEU HB2 H 1.617 0.01 2 490 54 54 LEU HB3 H 1.467 0.01 2 491 54 54 LEU HD2 H 1.105 0.01 2 492 54 54 LEU HG H 0.513 0.01 1 493 54 54 LEU C C 177.500 0.03 1 494 54 54 LEU CA C 55.291 0.03 1 495 54 54 LEU CB C 40.157 0.03 1 496 54 54 LEU CD1 C 22.605 0.03 2 497 54 54 LEU CG C 24.534 0.03 1 498 54 54 LEU N N 116.152 0.05 1 499 55 54 LEU CD2 C 26.83 0.03 2 500 55 55 GLY H H 8.803 0.01 1 501 55 55 GLY HA2 H 4.081 0.01 2 502 55 55 GLY HA3 H 3.655 0.01 2 503 55 55 GLY C C 175.297 0.03 1 504 55 55 GLY CA C 45.731 0.03 1 505 55 55 GLY N N 107.960 0.05 1 506 56 56 GLY H H 8.072 0.01 1 507 56 56 GLY HA2 H 4.144 0.01 2 508 56 56 GLY HA3 H 3.842 0.01 2 509 56 56 GLY CA C 45.093 0.03 1 510 56 56 GLY N N 109.464 0.05 1 511 57 57 VAL H H 8.348 0.01 1 512 57 57 VAL HA H 4.498 0.01 1 513 57 57 VAL HB H 2.383 0.01 1 514 57 57 VAL HG1 H 0.962 0.01 2 515 57 57 VAL HG2 H 0.972 0.01 2 516 57 57 VAL C C 177.235 0.03 1 517 57 57 VAL CA C 61.612 0.03 1 518 57 57 VAL CB C 32.156 0.03 1 519 57 57 VAL CG1 C 21.180 0.03 2 520 57 57 VAL CG2 C 18.628 0.03 2 521 57 57 VAL N N 112.951 0.05 1 522 58 58 LYS H H 8.233 0.01 1 523 58 58 LYS HA H 4.482 0.01 5 524 58 58 LYS HB2 H 1.806 0.01 2 525 58 58 LYS HB3 H 1.806 0.01 2 526 58 58 LYS HD2 H 1.686 0.01 2 527 58 58 LYS HD3 H 1.686 0.01 2 528 58 58 LYS HE2 H 3.002 0.01 2 529 58 58 LYS HE3 H 3.002 0.01 2 530 58 58 LYS HG2 H 0.884 0.01 5 531 58 58 LYS HG3 H 0.884 0.01 5 532 58 58 LYS C C 176.182 0.03 1 533 58 58 LYS CA C 57.240 0.03 5 534 58 58 LYS CB C 33.444 0.03 1 535 58 58 LYS CD C 29.132 0.03 1 536 58 58 LYS CE C 42.287 0.03 1 537 58 58 LYS CG C 25.419 0.03 5 538 58 58 LYS N N 124.602 0.05 1 539 59 59 THR H H 8.181 0.01 1 540 59 59 THR HA H 5.252 0.01 1 541 59 59 THR HB H 3.954 0.01 1 542 59 59 THR HG2 H 1.310 0.01 1 543 59 59 THR C C 174.339 0.03 1 544 59 59 THR CA C 59.078 0.03 1 545 59 59 THR CB C 73.057 0.03 1 546 59 59 THR CG2 C 22.920 0.03 1 547 59 59 THR N N 113.393 0.05 1 548 60 60 ALA H H 8.106 0.01 1 549 60 60 ALA HA H 4.619 0.01 1 550 60 60 ALA HB H 1.065 0.01 1 551 60 60 ALA C C 175.189 0.03 1 552 60 60 ALA CA C 51.641 0.03 1 553 60 60 ALA CB C 22.390 0.03 1 554 60 60 ALA N N 120.559 0.05 1 555 61 61 TYR H H 8.595 0.01 1 556 61 61 TYR HA H 5.359 0.01 1 557 61 61 TYR HB2 H 2.510 0.01 2 558 61 61 TYR HB3 H 3.127 0.01 2 559 61 61 TYR C C 176.876 0.03 1 560 61 61 TYR CA C 57.241 0.03 1 561 61 61 TYR CB C 44.703 0.03 1 562 61 61 TYR N N 115.466 0.05 1 563 62 62 ALA H H 8.295 0.01 1 564 62 62 ALA HA H 4.493 0.01 1 565 62 62 ALA HB H 1.552 0.01 1 566 62 62 ALA C C 179.201 0.03 1 567 62 62 ALA CA C 52.423 0.03 1 568 62 62 ALA CB C 19.109 0.03 1 569 62 62 ALA N N 125.092 0.05 1 570 63 63 ASP H H 9.034 0.01 1 571 63 63 ASP HA H 4.328 0.01 1 572 63 63 ASP HB2 H 2.622 0.01 2 573 63 63 ASP HB3 H 2.622 0.01 2 574 63 63 ASP C C 178.439 0.03 1 575 63 63 ASP CA C 57.968 0.03 1 576 63 63 ASP CB C 40.049 0.03 1 577 63 63 ASP N N 123.145 0.05 1 578 64 64 SER H H 8.201 0.01 1 579 64 64 SER HA H 4.187 0.01 5 580 64 64 SER HB2 H 3.885 0.01 5 581 64 64 SER HB3 H 3.885 0.01 5 582 64 64 SER C C 175.957 0.03 1 583 64 64 SER CA C 60.062 0.03 5 584 64 64 SER CB C 63.264 0.03 5 585 64 64 SER N N 110.321 0.05 1 586 65 65 VAL H H 7.324 0.01 1 587 65 65 VAL HA H 4.187 0.01 5 588 65 65 VAL HB H 1.094 0.01 1 589 65 65 VAL HG1 H 0.251 0.01 2 590 65 65 VAL HG2 H 0.982 0.01 2 591 65 65 VAL C C 175.657 0.03 1 592 65 65 VAL CA C 60.044 0.03 5 593 65 65 VAL CB C 31.614 0.03 1 594 65 65 VAL CG1 C 20.470 0.03 2 595 65 65 VAL CG2 C 19.656 0.03 2 596 65 65 VAL N N 111.732 0.05 1 597 66 66 LYS H H 7.180 0.01 1 598 66 66 LYS HA H 3.631 0.01 1 599 66 66 LYS HB2 H 1.826 0.01 2 600 66 66 LYS HB3 H 1.826 0.01 2 601 66 66 LYS HD2 H 1.790 0.01 2 602 66 66 LYS HD3 H 1.790 0.01 2 603 66 66 LYS HE2 H 3.044 0.01 2 604 66 66 LYS HE3 H 3.044 0.01 2 605 66 66 LYS HG2 H 1.391 0.01 2 606 66 66 LYS HG3 H 1.508 0.01 2 607 66 66 LYS C C 176.414 0.03 1 608 66 66 LYS CA C 58.647 0.03 1 609 66 66 LYS CB C 32.497 0.03 1 610 66 66 LYS CD C 29.531 0.03 1 611 66 66 LYS CE C 42.400 0.03 1 612 66 66 LYS CG C 24.215 0.03 1 613 66 66 LYS N N 124.373 0.05 1 614 67 67 ASP H H 8.822 0.01 1 615 67 67 ASP HA H 4.326 0.01 1 616 67 67 ASP HB2 H 2.968 0.01 2 617 67 67 ASP HB3 H 2.749 0.01 2 618 67 67 ASP C C 176.066 0.03 1 619 67 67 ASP CA C 56.507 0.03 1 620 67 67 ASP CB C 39.953 0.03 1 621 67 67 ASP N N 118.837 0.05 1 622 68 68 ARG H H 7.825 0.01 1 623 68 68 ARG HA H 4.615 0.01 1 624 68 68 ARG HB2 H 2.150 0.01 2 625 68 68 ARG HB3 H 2.150 0.01 2 626 68 68 ARG HD2 H 3.377 0.01 2 627 68 68 ARG HD3 H 3.377 0.01 2 628 68 68 ARG HG2 H 1.536 0.01 2 629 68 68 ARG HG3 H 1.536 0.01 2 630 68 68 ARG C C 175.810 0.03 1 631 68 68 ARG CA C 57.463 0.03 1 632 68 68 ARG CB C 31.159 0.03 1 633 68 68 ARG CD C 43.015 0.03 1 634 68 68 ARG CG C 28.281 0.03 1 635 68 68 ARG N N 116.846 0.05 1 636 69 69 PHE H H 7.754 0.01 1 637 69 69 PHE HA H 6.089 0.01 1 638 69 69 PHE HB2 H 2.990 0.01 2 639 69 69 PHE HB3 H 2.990 0.01 2 640 69 69 PHE CA C 52.764 0.03 1 641 69 69 PHE CB C 39.737 0.03 1 642 69 69 PHE N N 120.357 0.05 1 643 70 70 THR H H 8.817 0.01 1 644 70 70 THR HA H 5.183 0.01 1 645 70 70 THR HB H 3.848 0.01 1 646 70 70 THR HG2 H 1.211 0.01 1 647 70 70 THR C C 174.683 0.03 1 648 70 70 THR CA C 61.281 0.03 1 649 70 70 THR CB C 72.451 0.03 1 650 70 70 THR CG2 C 21.719 0.03 1 651 70 70 THR N N 111.915 0.05 1 652 71 71 ILE H H 9.406 0.01 1 653 71 71 ILE HA H 5.720 0.01 1 654 71 71 ILE HB H 1.707 0.01 1 655 71 71 ILE HD1 H 0.974 0.01 1 656 71 71 ILE HG12 H 1.195 0.01 2 657 71 71 ILE HG2 H 1.065 0.01 1 658 71 71 ILE C C 171.903 0.03 1 659 71 71 ILE CA C 58.241 0.03 1 660 71 71 ILE CB C 41.582 0.03 1 661 71 71 ILE CD1 C 15.356 0.03 1 662 71 71 ILE CG1 C 28.817 0.03 1 663 71 71 ILE CG2 C 15.393 0.03 1 664 71 71 ILE N N 131.037 0.05 1 665 72 72 SER H H 8.638 0.01 1 666 72 72 SER HA H 4.501 0.01 1 667 72 72 SER HB2 H 3.979 0.01 2 668 72 72 SER HB3 H 3.979 0.01 2 669 72 72 SER C C 171.997 0.03 1 670 72 72 SER CA C 58.449 0.03 1 671 72 72 SER CB C 65.788 0.03 1 672 72 72 SER N N 118.808 0.05 1 673 73 73 ARG H H 8.955 0.01 1 674 73 73 ARG HA H 5.203 0.01 1 675 73 73 ARG HB2 H 1.554 0.01 2 676 73 73 ARG HB3 H 1.991 0.01 2 677 73 73 ARG HD2 H 3.354 0.01 2 678 73 73 ARG HD3 H 3.354 0.01 2 679 73 73 ARG HG2 H 1.493 0.01 2 680 73 73 ARG HG3 H 1.595 0.01 2 681 73 73 ARG C C 174.449 0.03 1 682 73 73 ARG CA C 55.290 0.03 1 683 73 73 ARG CB C 34.794 0.03 1 684 73 73 ARG CD C 43.816 0.03 1 685 73 73 ARG CG C 27.027 0.03 1 686 73 73 ARG N N 120.221 0.05 1 687 74 74 ASP H H 8.934 0.01 1 688 74 74 ASP HA H 4.978 0.01 1 689 74 74 ASP HB2 H 2.656 0.01 2 690 74 74 ASP HB3 H 2.656 0.01 2 691 74 74 ASP C C 176.482 0.03 1 692 74 74 ASP CA C 52.774 0.03 1 693 74 74 ASP CB C 42.368 0.03 1 694 74 74 ASP N N 125.331 0.05 1 695 75 75 ASN H H 8.962 0.01 1 696 75 75 ASN HA H 4.448 0.01 1 697 75 75 ASN HB2 H 2.936 0.01 2 698 75 75 ASN HB3 H 2.936 0.01 2 699 75 75 ASN HD21 H 7.069 0.01 2 700 75 75 ASN HD22 H 7.600 0.01 2 701 75 75 ASN C C 177.907 0.03 1 702 75 75 ASN CA C 56.029 0.03 1 703 75 75 ASN CB C 37.971 0.03 1 704 75 75 ASN N N 124.295 0.05 1 705 75 75 ASN ND2 N 110.614 0.05 1 706 76 76 ALA H H 8.508 0.01 1 707 76 76 ALA HA H 4.278 0.01 1 708 76 76 ALA HB H 1.558 0.01 1 709 76 76 ALA C C 179.504 0.03 1 710 76 76 ALA CA C 54.666 0.03 1 711 76 76 ALA CB C 18.650 0.03 1 712 76 76 ALA N N 122.637 0.05 1 713 77 77 GLU H H 7.705 0.01 1 714 77 77 GLU HA H 4.455 0.01 5 715 77 77 GLU HG2 H 2.445 0.01 2 716 77 77 GLU HG3 H 2.445 0.01 2 717 77 77 GLU C C 177.363 0.03 1 718 77 77 GLU CA C 54.973 0.03 5 719 77 77 GLU CG C 35.056 0.03 1 720 77 77 GLU N N 114.435 0.05 1 721 78 78 ASN H H 8.366 0.01 1 722 78 78 ASN HA H 4.474 0.01 1 723 78 78 ASN HB2 H 3.600 0.01 2 724 78 78 ASN HB3 H 2.642 0.01 2 725 78 78 ASN HD21 H 7.523 0.01 2 726 78 78 ASN HD22 H 7.523 0.01 4 727 78 78 ASN C C 173.420 0.03 1 728 78 78 ASN CA C 53.231 0.03 1 729 78 78 ASN CB C 37.760 0.03 1 730 78 78 ASN N N 123.751 0.05 1 731 78 78 ASN ND2 N 112.399 0.05 4 732 79 79 THR H H 7.509 0.01 1 733 79 79 THR HA H 5.247 0.01 1 734 79 79 THR HB H 3.510 0.01 1 735 79 79 THR HG2 H 0.537 0.01 1 736 79 79 THR C C 172.088 0.03 1 737 79 79 THR CA C 61.193 0.03 1 738 79 79 THR CB C 73.568 0.03 1 739 79 79 THR CG2 C 21.015 0.03 1 740 79 79 THR N N 110.817 0.05 1 741 80 80 VAL H H 8.752 0.01 1 742 80 80 VAL HA H 4.795 0.01 5 743 80 80 VAL HB H 1.915 0.01 1 744 80 80 VAL C C 174.315 0.03 1 745 80 80 VAL CA C 60.162 0.03 5 746 80 80 VAL CB C 34.788 0.03 1 747 80 80 VAL CG1 C 22.023 0.03 2 748 80 80 VAL CG2 C 22.023 0.03 2 749 80 80 VAL N N 124.181 0.05 1 750 80 80 VAL HG1 H 1.107 0.01 2 751 80 80 VAL HG2 H 1.107 0.01 2 752 81 81 TYR H H 9.366 0.01 1 753 81 81 TYR HA H 5.706 0.01 1 754 81 81 TYR HB2 H 2.784 0.01 2 755 81 81 TYR HB3 H 2.784 0.01 2 756 81 81 TYR C C 176.010 0.03 1 757 81 81 TYR CA C 57.094 0.03 1 758 81 81 TYR CB C 42.200 0.03 1 759 81 81 TYR N N 125.152 0.05 1 760 82 82 LEU H H 8.709 0.01 1 761 82 82 LEU HA H 4.659 0.01 1 762 82 82 LEU HB2 H 0.658 0.01 2 763 82 82 LEU HB3 H 0.658 0.01 2 764 82 82 LEU HD1 H 0.205 0.01 2 765 82 82 LEU HD2 H 0.674 0.01 2 766 82 82 LEU HG H 1.266 0.01 5 767 82 82 LEU C C 174.500 0.03 1 768 82 82 LEU CA C 53.331 0.03 1 769 82 82 LEU CB C 42.622 0.03 1 770 82 82 LEU CD1 C 25.492 0.03 2 771 82 82 LEU CD2 C 22.680 0.03 2 772 82 82 LEU CG C 26.866 0.03 5 773 82 82 LEU N N 122.030 0.05 1 774 83 83 GLN H H 9.106 0.01 1 775 83 83 GLN HA H 4.443 0.01 5 776 83 83 GLN HB2 H 1.971 0.01 5 777 83 83 GLN HB3 H 1.971 0.01 5 778 83 83 GLN HE21 H 7.652 0.01 4 779 83 83 GLN HG2 H 1.467 0.01 2 780 83 83 GLN HG3 H 1.915 0.01 2 781 83 83 GLN C C 174.503 0.03 1 782 83 83 GLN CA C 54.990 0.03 5 783 83 83 GLN CB C 29.300 0.03 5 784 83 83 GLN CG C 28.010 0.03 1 785 83 83 GLN N N 128.512 0.05 1 786 83 83 GLN NE2 N 111.488 0.05 4 787 84 84 MET H H 8.871 0.01 1 788 84 84 MET HA H 4.035 0.01 1 789 84 84 MET HB2 H 0.078 0.01 2 790 84 84 MET HB3 H 0.078 0.01 2 791 84 84 MET HE H 1.649 0.01 5 792 84 84 MET HG2 H 1.055 0.01 2 793 84 84 MET HG3 H 1.752 0.01 2 794 84 84 MET C C 173.283 0.03 1 795 84 84 MET CA C 54.711 0.03 1 796 84 84 MET CB C 29.938 0.03 1 797 84 84 MET CE C 14.522 0.03 5 798 84 84 MET CG C 35.046 0.03 1 799 84 84 MET N N 127.292 0.05 1 800 85 85 ASN H H 7.752 0.01 1 801 85 85 ASN HA H 5.151 0.01 1 802 85 85 ASN HB2 H 3.129 0.01 2 803 85 85 ASN HB3 H 2.805 0.01 2 804 85 85 ASN HD21 H 7.458 0.01 2 805 85 85 ASN HD22 H 6.855 0.01 2 806 85 85 ASN C C 173.654 0.03 1 807 85 85 ASN CA C 51.185 0.03 1 808 85 85 ASN CB C 40.926 0.03 1 809 85 85 ASN N N 119.918 0.05 1 810 85 85 ASN ND2 N 113.108 0.05 1 811 86 86 SER H H 8.613 0.01 1 812 86 86 SER HA H 3.647 0.01 1 813 86 86 SER HB2 H 3.724 0.01 2 814 86 86 SER HB3 H 3.724 0.01 2 815 86 86 SER C C 176.271 0.03 1 816 86 86 SER CA C 57.619 0.03 1 817 86 86 SER CB C 62.000 0.03 1 818 86 86 SER N N 111.669 0.05 1 819 87 87 LEU H H 8.278 0.01 1 820 87 87 LEU HA H 3.943 0.01 1 821 87 87 LEU HB2 H 1.417 0.01 2 822 87 87 LEU HB3 H 1.281 0.01 2 823 87 87 LEU HD1 H 1.367 0.01 2 824 87 87 LEU HD2 H 0.908 0.01 2 825 87 87 LEU HG H 0.525 0.01 1 826 87 87 LEU C C 177.304 0.03 1 827 87 87 LEU CA C 56.664 0.03 1 828 87 87 LEU CB C 42.888 0.03 1 829 87 87 LEU CD1 C 28.109 0.03 2 830 87 87 LEU CD2 C 24.460 0.03 2 831 87 87 LEU CG C 26.931 0.03 1 832 87 87 LEU N N 118.727 0.05 1 833 88 88 LYS H H 9.695 0.01 1 834 88 88 LYS HA H 4.840 0.01 1 835 88 88 LYS HB2 H 1.490 0.01 2 836 88 88 LYS HB3 H 1.490 0.01 2 837 88 88 LYS HD2 H 1.601 0.01 2 838 88 88 LYS HD3 H 1.601 0.01 2 839 88 88 LYS HE2 H 2.911 0.01 2 840 88 88 LYS HE3 H 2.911 0.01 2 841 88 88 LYS HG2 H 1.583 0.01 2 842 88 88 LYS HG3 H 1.583 0.01 2 843 88 88 LYS CA C 53.756 0.03 1 844 88 88 LYS CB C 34.196 0.03 1 845 88 88 LYS CD C 29.591 0.03 1 846 88 88 LYS CE C 42.270 0.03 1 847 88 88 LYS CG C 24.978 0.03 1 848 88 88 LYS N N 122.500 0.05 1 849 89 89 PRO HA H 4.289 0.01 1 850 89 89 PRO HB2 H 2.430 0.01 2 851 89 89 PRO HB3 H 2.430 0.01 2 852 89 89 PRO HD2 H 3.872 0.01 5 853 89 89 PRO HD3 H 3.623 0.01 2 854 89 89 PRO HG2 H 1.674 0.01 5 855 89 89 PRO HG3 H 2.296 0.01 2 856 89 89 PRO C C 179.143 0.03 1 857 89 89 PRO CA C 66.252 0.03 1 858 89 89 PRO CB C 31.943 0.03 1 859 89 89 PRO CD C 50.364 0.03 5 860 89 89 PRO CG C 28.281 0.03 5 861 90 90 GLU H H 9.294 0.01 1 862 90 90 GLU HA H 4.296 0.01 1 863 90 90 GLU HB2 H 2.064 0.01 2 864 90 90 GLU HB3 H 2.064 0.01 2 865 90 90 GLU HG2 H 2.234 0.01 2 866 90 90 GLU HG3 H 2.234 0.01 2 867 90 90 GLU C C 175.987 0.03 1 868 90 90 GLU CA C 58.875 0.03 1 869 90 90 GLU CB C 28.192 0.03 1 870 90 90 GLU CG C 36.673 0.03 1 871 90 90 GLU N N 115.612 0.05 1 872 91 91 ASP H H 8.628 0.01 1 873 91 91 ASP HA H 4.342 0.01 1 874 91 91 ASP HB2 H 2.812 0.01 2 875 91 91 ASP HB3 H 2.812 0.01 2 876 91 91 ASP C C 177.283 0.03 1 877 91 91 ASP CA C 56.198 0.03 1 878 91 91 ASP CB C 42.223 0.03 1 879 91 91 ASP N N 117.437 0.05 1 880 92 92 THR H H 7.945 0.01 1 881 92 92 THR HA H 4.385 0.01 1 882 92 92 THR HB H 4.350 0.01 1 883 92 92 THR HG2 H 1.532 0.01 1 884 92 92 THR C C 174.118 0.03 1 885 92 92 THR CA C 65.104 0.03 1 886 92 92 THR CB C 70.126 0.03 1 887 92 92 THR CG2 C 21.438 0.03 1 888 92 92 THR N N 120.349 0.05 1 889 93 93 ALA H H 9.127 0.01 1 890 93 93 ALA HA H 4.574 0.01 1 891 93 93 ALA HB H 1.078 0.01 1 892 93 93 ALA C C 175.543 0.03 1 893 93 93 ALA CA C 52.389 0.03 1 894 93 93 ALA CB C 21.522 0.03 1 895 93 93 ALA N N 127.222 0.05 1 896 94 94 ILE H H 7.411 0.01 1 897 94 94 ILE HA H 4.438 0.01 1 898 94 94 ILE HB H 1.651 0.01 1 899 94 94 ILE HD1 H 0.883 0.01 1 900 94 94 ILE HG12 H 0.854 0.01 2 901 94 94 ILE HG13 H 1.665 0.01 5 902 94 94 ILE HG2 H 0.382 0.01 1 903 94 94 ILE C C 175.725 0.03 1 904 94 94 ILE CA C 61.639 0.03 1 905 94 94 ILE CB C 38.547 0.03 1 906 94 94 ILE CD1 C 13.116 0.03 1 907 94 94 ILE CG1 C 28.237 0.03 5 908 94 94 ILE CG2 C 17.752 0.03 1 909 94 94 ILE N N 117.863 0.05 1 910 95 95 TYR H H 9.241 0.01 1 911 95 95 TYR HA H 5.185 0.01 1 912 95 95 TYR HB2 H 2.948 0.01 2 913 95 95 TYR HB3 H 2.948 0.01 2 914 95 95 TYR C C 175.057 0.03 1 915 95 95 TYR CA C 57.991 0.03 1 916 95 95 TYR CB C 40.871 0.03 1 917 95 95 TYR N N 127.364 0.05 1 918 96 96 TYR H H 9.545 0.01 1 919 96 96 TYR HA H 5.325 0.01 1 920 96 96 TYR HB2 H 2.711 0.01 2 921 96 96 TYR HB3 H 2.711 0.01 2 922 96 96 TYR CA C 56.359 0.03 1 923 96 96 TYR CB C 43.723 0.03 1 924 96 96 TYR N N 119.311 0.05 1 925 97 97 CYS C C 171.553 0.03 1 926 98 98 ALA H H 8.476 0.01 1 927 98 98 ALA HA H 4.584 0.01 1 928 98 98 ALA HB H 0.010 0.01 1 929 98 98 ALA C C 175.271 0.03 1 930 98 98 ALA CA C 50.830 0.03 1 931 98 98 ALA CB C 23.070 0.03 1 932 98 98 ALA N N 123.372 0.05 1 933 99 99 ALA H H 8.423 0.01 1 934 99 99 ALA HA H 5.634 0.01 1 935 99 99 ALA HB H 1.156 0.01 1 936 99 99 ALA C C 173.907 0.03 1 937 99 99 ALA CA C 50.304 0.03 1 938 99 99 ALA CB C 24.392 0.03 1 939 99 99 ALA N N 119.217 0.05 1 940 100 100 LYS H H 7.990 0.01 1 941 100 100 LYS HA H 4.399 0.01 5 942 100 100 LYS HB2 H 1.823 0.01 2 943 100 100 LYS HB3 H 1.823 0.01 2 944 100 100 LYS HD2 H 1.070 0.01 2 945 100 100 LYS HD3 H 1.070 0.01 2 946 100 100 LYS HE2 H 2.761 0.01 2 947 100 100 LYS HE3 H 2.761 0.01 2 948 100 100 LYS HG2 H 0.317 0.01 5 949 100 100 LYS HG3 H 0.317 0.01 5 950 100 100 LYS CA C 57.285 0.03 5 951 100 100 LYS CB C 32.514 0.03 1 952 100 100 LYS CD C 29.222 0.03 1 953 100 100 LYS CE C 43.152 0.03 1 954 100 100 LYS CG C 25.504 0.03 5 955 100 100 LYS N N 120.891 0.05 1 956 101 101 PHE HA H 4.180 0.01 1 957 101 101 PHE HB2 H 2.831 0.01 2 958 101 101 PHE HB3 H 3.094 0.01 2 959 101 101 PHE C C 179.504 0.03 1 960 101 101 PHE CA C 60.543 0.03 1 961 101 101 PHE CB C 39.771 0.03 1 962 102 102 SER HA H 4.894 0.01 1 963 102 102 SER HB2 H 3.698 0.01 5 964 102 102 SER HB3 H 3.632 0.01 2 965 102 102 SER CA C 55.446 0.03 1 966 102 102 SER CB C 63.935 0.03 5 967 103 103 PRO HA H 3.553 0.01 1 968 103 103 PRO HB2 H 1.669 0.01 2 969 103 103 PRO HB3 H 1.610 0.01 2 970 103 103 PRO HD2 H 3.505 0.01 2 971 103 103 PRO HD3 H 3.505 0.01 2 972 103 103 PRO HG2 H 1.842 0.01 2 973 103 103 PRO HG3 H 1.842 0.01 2 974 103 103 PRO C C 176.200 0.03 1 975 103 103 PRO CA C 63.444 0.03 1 976 103 103 PRO CB C 31.954 0.03 1 977 103 103 PRO CD C 50.566 0.03 1 978 103 103 PRO CG C 26.893 0.03 1 979 104 104 GLY H H 7.763 0.01 1 980 104 104 GLY HA2 H 4.176 0.01 2 981 104 104 GLY HA3 H 3.482 0.01 2 982 104 104 GLY C C 172.228 0.03 1 983 104 104 GLY CA C 44.886 0.03 1 984 104 104 GLY N N 108.071 0.05 1 985 105 105 TYR H H 7.906 0.01 1 986 105 105 TYR HA H 4.127 0.01 1 987 105 105 TYR HB2 H 2.773 0.01 2 988 105 105 TYR HB3 H 2.773 0.01 2 989 105 105 TYR CA C 57.665 0.03 1 990 105 105 TYR CB C 38.908 0.03 1 991 105 105 TYR N N 118.392 0.05 1 992 106 106 CYS HB2 H 2.884 0.01 2 993 106 106 CYS HB3 H 2.884 0.01 2 994 106 106 CYS C C 176.092 0.03 1 995 106 106 CYS CB C 42.290 0.03 1 996 107 107 GLY H H 8.203 0.01 1 997 107 107 GLY C C 175.045 0.03 1 998 107 107 GLY N N 107.704 0.05 1 999 108 108 GLY H H 8.294 0.01 1 1000 108 108 GLY HA2 H 3.898 0.01 2 1001 108 108 GLY HA3 H 3.825 0.01 2 1002 108 108 GLY C C 174.340 0.03 1 1003 108 108 GLY CA C 45.660 0.03 1 1004 108 108 GLY N N 106.717 0.05 1 1005 109 109 SER H H 7.277 0.01 1 1006 109 109 SER HA H 5.235 0.01 5 1007 109 109 SER HB2 H 3.973 0.01 2 1008 109 109 SER HB3 H 3.973 0.01 2 1009 109 109 SER C C 174.593 0.03 1 1010 109 109 SER CA C 57.094 0.03 5 1011 109 109 SER CB C 66.657 0.03 1 1012 109 109 SER N N 112.031 0.05 1 1013 110 110 TRP H H 8.825 0.01 1 1014 110 110 TRP HA H 4.482 0.01 1 1015 110 110 TRP HB2 H 2.394 0.01 2 1016 110 110 TRP HB3 H 2.310 0.01 2 1017 110 110 TRP C C 175.964 0.03 1 1018 110 110 TRP CA C 56.859 0.03 1 1019 110 110 TRP CB C 29.950 0.03 1 1020 110 110 TRP N N 122.219 0.05 1 1021 111 111 SER H H 8.327 0.01 1 1022 111 111 SER HA H 4.821 0.01 1 1023 111 111 SER HB2 H 3.892 0.01 2 1024 111 111 SER HB3 H 3.892 0.01 2 1025 111 111 SER C C 173.925 0.03 1 1026 111 111 SER CA C 59.121 0.03 1 1027 111 111 SER CB C 64.671 0.03 1 1028 111 111 SER N N 114.960 0.05 1 1029 112 112 ASN H H 9.024 0.01 1 1030 112 112 ASN HA H 4.459 0.01 5 1031 112 112 ASN HB2 H 2.835 0.01 2 1032 112 112 ASN HB3 H 3.058 0.01 2 1033 112 112 ASN HD21 H 7.012 0.01 4 1034 112 112 ASN HD22 H 7.573 0.01 2 1035 112 112 ASN C C 174.593 0.03 1 1036 112 112 ASN CA C 54.888 0.03 5 1037 112 112 ASN CB C 37.266 0.03 1 1038 112 112 ASN N N 114.411 0.05 1 1039 112 112 ASN ND2 N 112.336 0.05 4 1040 113 113 PHE H H 8.568 0.01 1 1041 113 113 PHE HA H 4.119 0.01 1 1042 113 113 PHE HB2 H 2.903 0.01 2 1043 113 113 PHE HB3 H 2.903 0.01 2 1044 113 113 PHE C C 175.683 0.03 1 1045 113 113 PHE CA C 59.927 0.03 1 1046 113 113 PHE CB C 38.882 0.03 1 1047 113 113 PHE N N 117.630 0.05 1 1048 114 114 GLY H H 7.892 0.01 1 1049 114 114 GLY HA2 H 3.196 0.01 2 1050 114 114 GLY HA3 H 3.196 0.01 2 1051 114 114 GLY C C 176.290 0.03 1 1052 114 114 GLY CA C 44.664 0.03 1 1053 114 114 GLY N N 109.959 0.05 1 1054 115 115 TYR H H 8.368 0.01 1 1055 115 115 TYR HA H 4.569 0.01 1 1056 115 115 TYR HB2 H 2.875 0.01 2 1057 115 115 TYR HB3 H 2.875 0.01 2 1058 115 115 TYR C C 176.958 0.03 1 1059 115 115 TYR CA C 57.094 0.03 1 1060 115 115 TYR CB C 37.983 0.03 1 1061 115 115 TYR N N 119.278 0.05 1 1062 116 116 TRP H H 8.995 0.01 1 1063 116 116 TRP HA H 4.327 0.01 1 1064 116 116 TRP HB2 H 2.077 0.01 2 1065 116 116 TRP HB3 H 2.077 0.01 2 1066 116 116 TRP C C 178.710 0.03 1 1067 116 116 TRP CA C 56.489 0.03 1 1068 116 116 TRP CB C 32.687 0.03 1 1069 116 116 TRP N N 117.669 0.05 1 1070 117 117 GLY H H 8.858 0.01 1 1071 117 117 GLY HA2 H 4.613 0.01 2 1072 117 117 GLY HA3 H 4.613 0.01 2 1073 117 117 GLY C C 174.323 0.03 1 1074 117 117 GLY CA C 45.201 0.03 1 1075 117 117 GLY N N 111.773 0.05 1 1076 118 118 GLN H H 8.777 0.01 1 1077 118 118 GLN HA H 4.516 0.01 1 1078 118 118 GLN HE21 H 7.130 0.01 5 1079 118 118 GLN HE22 H 7.840 0.01 5 1080 118 118 GLN C C 177.843 0.03 1 1081 118 118 GLN CA C 57.128 0.03 1 1082 118 118 GLN N N 117.349 0.05 1 1083 118 118 GLN NE2 N 111.978 0.05 5 1084 119 119 GLY H H 9.349 0.01 1 1085 119 119 GLY HA2 H 3.583 0.01 2 1086 119 119 GLY HA3 H 3.636 0.01 2 1087 119 119 GLY CA C 44.157 0.03 1 1088 119 119 GLY N N 111.581 0.05 1 1089 120 120 THR C C 173.498 0.03 1 1090 120 120 THR H H 8.832 0.01 1 1091 120 120 THR HA H 4.793 0.01 5 1092 120 120 THR HB H 3.863 0.01 1 1093 120 120 THR HG2 H 1.170 0.01 1 1094 120 120 THR CA C 60.151 0.03 5 1095 120 120 THR CB C 70.901 0.03 1 1096 120 120 THR CG2 C 20.174 0.03 1 1097 120 120 THR N N 116.693 0.05 1 1098 121 121 GLN H H 8.704 0.01 1 1099 121 121 GLN HA H 4.426 0.01 1 1100 121 121 GLN HB2 H 2.064 0.01 2 1101 121 121 GLN HB3 H 2.064 0.01 2 1102 121 121 GLN HG2 H 2.270 0.01 2 1103 121 121 GLN HG3 H 2.084 0.01 2 1104 121 121 GLN C C 174.5 0.03 1 1105 121 121 GLN CA C 57.464 0.03 1 1106 121 121 GLN CB C 29.457 0.03 1 1107 121 121 GLN CG C 33.570 0.03 1 1108 121 121 GLN N N 130.516 0.05 1 1109 121 121 GLN NE2 N 111.277 0.05 1 1110 122 121 GLN HE21 H 7.519 0.01 2 1111 122 121 GLN HE22 H 6.736 0.01 2 1112 122 122 VAL H H 8.875 0.01 1 1113 122 122 VAL HA H 4.716 0.01 1 1114 122 122 VAL HB H 2.363 0.01 1 1115 122 122 VAL HG1 H 0.648 0.01 2 1116 122 122 VAL HG2 H 0.635 0.01 2 1117 122 122 VAL C C 175.112 0.03 1 1118 122 122 VAL CA C 62.177 0.03 1 1119 122 122 VAL CB C 34.099 0.03 1 1120 122 122 VAL CG1 C 22.893 0.03 2 1121 122 122 VAL CG2 C 20.005 0.03 2 1122 122 122 VAL N N 127.652 0.05 1 1123 123 123 THR H H 8.619 0.01 1 1124 123 123 THR HA H 4.660 0.01 1 1125 123 123 THR HB H 3.969 0.01 1 1126 123 123 THR HG2 H 1.154 0.01 1 1127 123 123 THR C C 172.463 0.03 1 1128 123 123 THR CA C 61.785 0.03 1 1129 123 123 THR CB C 70.502 0.03 1 1130 123 123 THR CG2 C 21.851 0.03 1 1131 123 123 THR N N 124.551 0.05 1 1132 124 124 VAL H H 8.586 0.01 1 1133 124 124 VAL HA H 4.341 0.01 1 1134 124 124 VAL HB H 2.457 0.01 1 1135 124 124 VAL C C 175.844 0.03 1 1136 124 124 VAL CA C 59.694 0.03 1 1137 124 124 VAL CB C 32.047 0.03 1 1138 124 124 VAL CG1 C 28.049 0.03 2 1139 124 124 VAL CG2 C 28.049 0.03 2 1140 124 124 VAL N N 128.240 0.05 1 1141 124 124 VAL HG1 H 2.573 0.01 2 1142 124 124 VAL HG2 H 2.573 0.01 2 1143 125 125 SER H H 8.518 0.01 1 1144 125 125 SER HA H 4.683 0.01 1 1145 125 125 SER HB2 H 3.801 0.01 5 1146 125 125 SER HB3 H 3.801 0.01 5 1147 125 125 SER C C 174.080 0.03 1 1148 125 125 SER CA C 57.346 0.03 1 1149 125 125 SER CB C 64.892 0.03 5 1150 125 125 SER N N 121.479 0.05 1 1151 126 126 SER H H 8.701 0.01 1 1152 126 126 SER HA H 4.498 0.01 1 1153 126 126 SER HB2 H 3.897 0.01 2 1154 126 126 SER HB3 H 3.897 0.01 2 1155 126 126 SER CA C 58.182 0.03 1 1156 126 126 SER CB C 64.138 0.03 1 1157 126 126 SER N N 117.257 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 2 '3,17,18,109,110,344,778,1078,1079' '6,23,117,352,786,1083' '75,376' '78,348,379,782' '89,217,218,261,262,580,581,963,1145,1146' '92,221,265,584,966,1149' '100,101' '103,103,103,104,104,104' '108,776,777' '114,783' '150,766' '156,772' '188,579,1006' '191,583,1010' '295,295,295,791,791,791' '301,797' '355,356' 360 '366,852' '373,859' '523,941' '530,531,948,949' '533,950' '537,954' '587,742' '592,745' 714 718 854 860 901 907 1030 1036 1091 1094 '726,1033' '731,1039' '340,775' stop_ save_