data_11544 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DESIGNED ARMADILLO REPEAT PROTEIN SELF-ASSEMBLED COMPLEX (YIIM2-MAII) ; _BMRB_accession_number 11544 _BMRB_flat_file_name bmr11544.str _Entry_type original _Submission_date 2013-11-22 _Accession_date 2013-11-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the complex formed in solution by a split Armadillo repeat protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zerbe Oliver . . 2 Christen Martin T . 3 Plueckthun Andreas . . 4 Watson Randall W . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 879 "13C chemical shifts" 632 "15N chemical shifts" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-21 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11548 'DESIGNED ARMADILLO REPEAT PROTEIN FRAGMENT (MAII)' stop_ _Original_release_date 2014-07-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Spontaneous Self-Assembly of Fragments of Engineered Armadillo Repeat Proteins into Folded Proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24931467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Watson Randall W . 2 Christen Martin T . 3 Ewald Christina . . 4 Bumback Fabian . . 5 Reichen Christian . . 6 Mihajlovic Maja . . 7 Schmidt E. . . 8 Guntert Peter . . 9 Caflisch Amedeo . . 10 Plueckthun Andreas . . 11 Zerbe Oliver . . stop_ _Journal_abbreviation Structure _Journal_volume 22 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 985 _Page_last 995 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ARMADILLO REPEAT PROTEIN SELF-ASSEMBLED COMPLEX (YIIM2-MAII)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YM2 $YM2 MA $MA 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_YM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YM2 _Molecular_mass 12193.641 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; GELPQMTQQLNSDDMQEQLS ATRKFSQILSDGNEQIQAVI DAGALPALVQLLSSPNEQIL QEALWALSNIASGGNEQIQA VIDAGALPALVQLLSSPNEQ ILQEALWALSNIASG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLU 3 3 LEU 4 4 PRO 5 5 GLN 6 6 MET 7 7 THR 8 8 GLN 9 9 GLN 10 10 LEU 11 11 ASN 12 12 SER 13 13 ASP 14 14 ASP 15 15 MET 16 16 GLN 17 17 GLU 18 18 GLN 19 19 LEU 20 20 SER 21 21 ALA 22 22 THR 23 23 ARG 24 24 LYS 25 25 PHE 26 26 SER 27 27 GLN 28 28 ILE 29 29 LEU 30 30 SER 31 31 ASP 32 32 GLY 33 33 ASN 34 34 GLU 35 35 GLN 36 36 ILE 37 37 GLN 38 38 ALA 39 39 VAL 40 40 ILE 41 41 ASP 42 42 ALA 43 43 GLY 44 44 ALA 45 45 LEU 46 46 PRO 47 47 ALA 48 48 LEU 49 49 VAL 50 50 GLN 51 51 LEU 52 52 LEU 53 53 SER 54 54 SER 55 55 PRO 56 56 ASN 57 57 GLU 58 58 GLN 59 59 ILE 60 60 LEU 61 61 GLN 62 62 GLU 63 63 ALA 64 64 LEU 65 65 TRP 66 66 ALA 67 67 LEU 68 68 SER 69 69 ASN 70 70 ILE 71 71 ALA 72 72 SER 73 73 GLY 74 74 GLY 75 75 ASN 76 76 GLU 77 77 GLN 78 78 ILE 79 79 GLN 80 80 ALA 81 81 VAL 82 82 ILE 83 83 ASP 84 84 ALA 85 85 GLY 86 86 ALA 87 87 LEU 88 88 PRO 89 89 ALA 90 90 LEU 91 91 VAL 92 92 GLN 93 93 LEU 94 94 LEU 95 95 SER 96 96 SER 97 97 PRO 98 98 ASN 99 99 GLU 100 100 GLN 101 101 ILE 102 102 LEU 103 103 GLN 104 104 GLU 105 105 ALA 106 106 LEU 107 107 TRP 108 108 ALA 109 109 LEU 110 110 SER 111 111 ASN 112 112 ILE 113 113 ALA 114 114 SER 115 115 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2RU4 "Designed Armadillo Repeat Protein Self-assembled Complex (yiim2-maii)" 100.00 115 100.00 100.00 5.76e-70 stop_ save_ save_MA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MA _Molecular_mass 9104.170 _Mol_thiol_state 'not present' _Details . _Residue_count 84 _Mol_residue_sequence ; GNEQIQAVIDAGALPALVQL LSSPNEQILQEALWALSNIA SGGNEQKQAVKEAGALEKLE QLQSHENEKIQKEAQEALEK LQSH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 116 GLY 2 117 ASN 3 118 GLU 4 119 GLN 5 120 ILE 6 121 GLN 7 122 ALA 8 123 VAL 9 124 ILE 10 125 ASP 11 126 ALA 12 127 GLY 13 128 ALA 14 129 LEU 15 130 PRO 16 131 ALA 17 132 LEU 18 133 VAL 19 134 GLN 20 135 LEU 21 136 LEU 22 137 SER 23 138 SER 24 139 PRO 25 140 ASN 26 141 GLU 27 142 GLN 28 143 ILE 29 144 LEU 30 145 GLN 31 146 GLU 32 147 ALA 33 148 LEU 34 149 TRP 35 150 ALA 36 151 LEU 37 152 SER 38 153 ASN 39 154 ILE 40 155 ALA 41 156 SER 42 157 GLY 43 158 GLY 44 159 ASN 45 160 GLU 46 161 GLN 47 162 LYS 48 163 GLN 49 164 ALA 50 165 VAL 51 166 LYS 52 167 GLU 53 168 ALA 54 169 GLY 55 170 ALA 56 171 LEU 57 172 GLU 58 173 LYS 59 174 LEU 60 175 GLU 61 176 GLN 62 177 LEU 63 178 GLN 64 179 SER 65 180 HIS 66 181 GLU 67 182 ASN 68 183 GLU 69 184 LYS 70 185 ILE 71 186 GLN 72 187 LYS 73 188 GLU 74 189 ALA 75 190 GLN 76 191 GLU 77 192 ALA 78 193 LEU 79 194 GLU 80 195 LYS 81 196 LEU 82 197 GLN 83 198 SER 84 199 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 BMRB 11548 MA 100.00 84 100.00 100.00 4.07e-47 PDB 2RU4 "Designed Armadillo Repeat Protein Self-assembled Complex (yiim2-maii)" 100.00 84 100.00 100.00 4.07e-47 PDB 2RU5 "Designed Armadillo Repeat Protein Fragment (maii)" 100.00 84 100.00 100.00 4.07e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YM2 . . . . . . $MA . . . . . . 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 $YM2 'recombinant technology' 'E. coli' Escherichia coli M15 pLIC_CR $MA 'recombinant technology' 'E. coli' Escherichia coli M15 pLIC_CR 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 $YM2 1.0 mM '[U-13C; U-15N]' $MA 1.5 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' glycerol 2 % 'natural abundance' TMSP 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 88 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YM2 0.90 mM 'natural abundance' $MA 0.75 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' glycerol 2 % 'natural abundance' TMSP 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 88 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.3.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'Windows version' save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.2 loop_ _Vendor _Address _Electronic_address '(UNIO) Herrmann' . . stop_ loop_ _Task 'data analysis' 'peak picking' 'structure solution' stop_ _Details 'UNIO'10 interfaced with CYANA 3.96a' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.96a loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.32 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS-N _Saveframe_category software _Name TALOS-N _Version 4.01 loop_ _Vendor _Address _Electronic_address 'Shen and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Institute of Organic Chemistry, University of Zuerich' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Institute of Organic Chemistry, University of Zuerich' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DirectDrive _Field_strength 700 _Details 'EU-BioNMR center, University of Warsaw' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_4D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D-13C_edited/filtered_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C edited/filtered NOESY' _Sample_label $sample_1 save_ save_3D-13C-edited/filtered_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C-edited/filtered NOESY' _Sample_label $sample_2 save_ save_3D-15N-edited/filtered_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-15N-edited/filtered NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 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' 285 . mM pH 7.4 . pH pressure 1 . atm temperature 310 . 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-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YM2 _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 7 7 THR HB H 4.100 0.03 1 2 7 7 THR HG2 H 1.110 0.03 1 3 7 7 THR CB C 68.233 0.100 1 4 7 7 THR CG2 C 22.344 0.100 1 5 12 12 SER HA H 4.214 0.03 1 6 12 12 SER HB2 H 3.792 0.03 2 7 12 12 SER HB3 H 4.016 0.03 2 8 12 12 SER C C 174.437 0.100 1 9 12 12 SER CA C 58.551 0.100 1 10 12 12 SER CB C 63.823 0.100 1 11 13 13 ASP H H 8.315 0.03 1 12 13 13 ASP N N 122.549 0.3 1 13 22 22 THR HB H 4.202 0.03 1 14 22 22 THR HG2 H 1.047 0.03 1 15 22 22 THR CB C 68.460 0.100 1 16 22 22 THR CG2 C 22.006 0.100 1 17 23 23 ARG HA H 4.064 0.03 1 18 23 23 ARG HB2 H 1.781 0.03 1 19 23 23 ARG HG3 H 1.527 0.03 1 20 23 23 ARG HD2 H 3.006 0.03 1 21 23 23 ARG CA C 58.795 0.100 1 22 23 23 ARG CB C 30.097 0.100 1 23 23 23 ARG CG C 28.052 0.100 1 24 23 23 ARG CD C 43.518 0.100 1 25 24 24 LYS HB3 H 1.716 0.03 1 26 24 24 LYS HG2 H 1.286 0.03 2 27 24 24 LYS HG3 H 1.409 0.03 2 28 24 24 LYS HD2 H 1.549 0.03 1 29 24 24 LYS HE2 H 2.806 0.03 1 30 24 24 LYS CB C 32.234 0.100 1 31 24 24 LYS CG C 25.218 0.100 1 32 24 24 LYS CD C 29.054 0.100 1 33 24 24 LYS CE C 42.041 0.100 1 34 29 29 LEU C C 178.100 0.100 1 35 30 30 SER H H 7.822 0.03 1 36 30 30 SER HA H 4.301 0.03 1 37 30 30 SER HB2 H 3.674 0.03 1 38 30 30 SER C C 177.488 0.100 1 39 30 30 SER CA C 59.852 0.100 1 40 30 30 SER CB C 63.819 0.100 1 41 30 30 SER N N 114.251 0.3 1 42 31 31 ASP H H 7.915 0.03 1 43 31 31 ASP HA H 4.599 0.03 1 44 31 31 ASP HB2 H 2.694 0.03 1 45 31 31 ASP C C 176.958 0.100 1 46 31 31 ASP CA C 55.138 0.100 1 47 31 31 ASP CB C 41.265 0.100 1 48 31 31 ASP N N 121.114 0.3 1 49 32 32 GLY H H 7.756 0.03 1 50 32 32 GLY N N 107.094 0.3 1 51 33 33 ASN HA H 4.545 0.03 1 52 33 33 ASN HB2 H 2.788 0.03 1 53 33 33 ASN HD21 H 6.842 0.03 1 54 33 33 ASN HD22 H 7.546 0.03 1 55 33 33 ASN C C 176.565 0.100 1 56 33 33 ASN CA C 54.722 0.100 1 57 33 33 ASN CB C 38.994 0.100 1 58 33 33 ASN ND2 N 112.480 0.3 1 59 34 34 GLU H H 8.732 0.03 1 60 34 34 GLU HA H 4.161 0.03 1 61 34 34 GLU HB2 H 2.039 0.03 2 62 34 34 GLU HB3 H 1.907 0.03 2 63 34 34 GLU HG2 H 2.273 0.03 2 64 34 34 GLU HG3 H 2.201 0.03 2 65 34 34 GLU C C 177.512 0.100 1 66 34 34 GLU CA C 58.046 0.100 1 67 34 34 GLU CB C 29.501 0.100 1 68 34 34 GLU CG C 36.289 0.100 1 69 34 34 GLU N N 120.392 0.3 1 70 35 35 GLN H H 8.277 0.03 1 71 35 35 GLN HA H 4.369 0.03 1 72 35 35 GLN HB2 H 2.246 0.03 2 73 35 35 GLN HB3 H 2.403 0.03 2 74 35 35 GLN HG2 H 2.341 0.03 1 75 35 35 GLN HE21 H 6.625 0.03 1 76 35 35 GLN C C 177.177 0.100 1 77 35 35 GLN CA C 56.351 0.100 1 78 35 35 GLN CB C 28.725 0.100 1 79 35 35 GLN CG C 34.115 0.100 1 80 35 35 GLN N N 118.970 0.3 1 81 35 35 GLN NE2 N 111.781 0.3 1 82 36 36 ILE H H 7.862 0.03 1 83 36 36 ILE HG12 H 1.011 0.03 1 84 36 36 ILE C C 177.264 0.100 1 85 36 36 ILE CG1 C 29.165 0.100 1 86 36 36 ILE N N 120.242 0.3 1 87 37 37 GLN H H 8.216 0.03 1 88 37 37 GLN HA H 3.745 0.03 1 89 37 37 GLN HB3 H 2.029 0.03 1 90 37 37 GLN HG2 H 2.307 0.03 2 91 37 37 GLN HG3 H 2.387 0.03 2 92 37 37 GLN HE21 H 7.438 0.03 1 93 37 37 GLN HE22 H 7.438 0.03 1 94 37 37 GLN CA C 58.170 0.100 1 95 37 37 GLN CB C 28.137 0.100 1 96 37 37 GLN CG C 33.459 0.100 1 97 37 37 GLN N N 119.444 0.3 1 98 37 37 GLN NE2 N 111.781 0.3 1 99 38 38 ALA H H 7.557 0.03 1 100 38 38 ALA HA H 4.117 0.03 1 101 38 38 ALA HB H 1.425 0.03 1 102 38 38 ALA C C 180.679 0.100 1 103 38 38 ALA CA C 54.931 0.100 1 104 38 38 ALA CB C 18.240 0.100 1 105 38 38 ALA N N 120.702 0.3 1 106 39 39 VAL H H 7.833 0.03 1 107 39 39 VAL HA H 4.074 0.03 1 108 39 39 VAL HB H 2.268 0.03 1 109 39 39 VAL HG2 H 1.298 0.03 1 110 39 39 VAL C C 178.041 0.100 1 111 39 39 VAL CA C 66.158 0.100 1 112 39 39 VAL CB C 35.290 0.100 1 113 39 39 VAL CG2 C 19.190 0.100 1 114 39 39 VAL N N 118.717 0.3 1 115 40 40 ILE H H 7.951 0.03 1 116 40 40 ILE HG12 H 1.165 0.03 1 117 40 40 ILE CG1 C 28.204 0.100 1 118 40 40 ILE N N 119.748 0.3 1 119 41 41 ASP H H 7.988 0.03 1 120 41 41 ASP N N 115.717 0.3 1 121 42 42 ALA H H 8.030 0.03 1 122 42 42 ALA HA H 4.233 0.03 1 123 42 42 ALA HB H 1.469 0.03 1 124 42 42 ALA C C 178.367 0.100 1 125 42 42 ALA CA C 52.839 0.100 1 126 42 42 ALA CB C 18.921 0.100 1 127 42 42 ALA N N 118.656 0.3 1 128 43 43 GLY H H 8.046 0.03 1 129 43 43 GLY HA2 H 3.947 0.03 2 130 43 43 GLY HA3 H 4.181 0.03 2 131 43 43 GLY CA C 45.701 0.100 1 132 43 43 GLY N N 105.528 0.3 1 133 44 44 ALA H H 7.271 0.03 1 134 44 44 ALA HA H 3.861 0.03 1 135 44 44 ALA HB H 1.089 0.03 1 136 44 44 ALA C C 178.628 0.100 1 137 44 44 ALA CA C 54.792 0.100 1 138 44 44 ALA CB C 20.454 0.100 1 139 44 44 ALA N N 117.232 0.3 1 140 45 45 LEU H H 9.159 0.03 1 141 45 45 LEU HA H 3.994 0.03 1 142 45 45 LEU HB2 H 1.181 0.03 2 143 45 45 LEU HB3 H 1.903 0.03 2 144 45 45 LEU HG H 1.614 0.03 1 145 45 45 LEU HD1 H 0.712 0.03 2 146 45 45 LEU HD2 H 0.765 0.03 2 147 45 45 LEU CA C 60.348 0.100 1 148 45 45 LEU CB C 39.279 0.100 1 149 45 45 LEU CG C 27.760 0.100 1 150 45 45 LEU CD1 C 24.535 0.100 2 151 45 45 LEU CD2 C 26.072 0.100 2 152 45 45 LEU N N 113.501 0.3 1 153 46 46 PRO HA H 4.149 0.03 1 154 46 46 PRO HB2 H 2.357 0.03 2 155 46 46 PRO HB3 H 1.853 0.03 2 156 46 46 PRO C C 178.753 0.100 1 157 46 46 PRO CA C 66.256 0.100 1 158 46 46 PRO CB C 30.702 0.100 1 159 47 47 ALA H H 6.865 0.03 1 160 47 47 ALA HA H 4.130 0.03 1 161 47 47 ALA HB H 1.350 0.03 1 162 47 47 ALA C C 179.660 0.100 1 163 47 47 ALA CA C 54.697 0.100 1 164 47 47 ALA CB C 19.008 0.100 1 165 47 47 ALA N N 119.072 0.3 1 166 48 48 LEU H H 7.894 0.03 1 167 48 48 LEU HA H 3.895 0.03 1 168 48 48 LEU HB2 H 1.514 0.03 2 169 48 48 LEU HB3 H 1.331 0.03 2 170 48 48 LEU HG H 1.786 0.03 1 171 48 48 LEU HD1 H 0.642 0.03 2 172 48 48 LEU HD2 H 0.535 0.03 2 173 48 48 LEU C C 178.468 0.100 1 174 48 48 LEU CA C 58.000 0.100 1 175 48 48 LEU CB C 42.315 0.100 1 176 48 48 LEU CG C 27.030 0.100 1 177 48 48 LEU CD2 C 23.735 0.100 1 178 48 48 LEU N N 119.057 0.3 1 179 49 49 VAL H H 8.044 0.03 1 180 49 49 VAL HA H 3.277 0.03 1 181 49 49 VAL HB H 2.042 0.03 1 182 49 49 VAL HG1 H 0.686 0.03 2 183 49 49 VAL HG2 H 0.779 0.03 2 184 49 49 VAL C C 179.734 0.100 1 185 49 49 VAL CA C 66.817 0.100 1 186 49 49 VAL CB C 31.006 0.100 1 187 49 49 VAL CG1 C 21.442 0.100 2 188 49 49 VAL CG2 C 23.808 0.100 2 189 49 49 VAL N N 116.207 0.3 1 190 50 50 GLN H H 7.723 0.03 1 191 50 50 GLN HA H 3.981 0.03 1 192 50 50 GLN HB2 H 2.120 0.03 2 193 50 50 GLN HB3 H 2.090 0.03 2 194 50 50 GLN HG2 H 2.398 0.03 1 195 50 50 GLN C C 178.777 0.100 1 196 50 50 GLN CA C 58.764 0.100 1 197 50 50 GLN CB C 28.161 0.100 1 198 50 50 GLN CG C 33.891 0.100 1 199 50 50 GLN N N 120.295 0.3 1 200 51 51 LEU H H 7.495 0.03 1 201 51 51 LEU HA H 4.021 0.03 1 202 51 51 LEU HB2 H 1.959 0.03 2 203 51 51 LEU HB3 H 1.338 0.03 2 204 51 51 LEU HG H 1.991 0.03 1 205 51 51 LEU HD2 H 0.807 0.03 1 206 51 51 LEU C C 177.915 0.100 1 207 51 51 LEU CA C 56.814 0.100 1 208 51 51 LEU CB C 40.465 0.100 1 209 51 51 LEU CG C 26.374 0.100 1 210 51 51 LEU CD2 C 22.084 0.100 1 211 51 51 LEU N N 119.329 0.3 1 212 52 52 LEU H H 7.455 0.03 1 213 52 52 LEU HA H 4.109 0.03 1 214 52 52 LEU HB2 H 1.933 0.03 2 215 52 52 LEU HB3 H 1.404 0.03 2 216 52 52 LEU HG H 1.924 0.03 1 217 52 52 LEU HD2 H 0.712 0.03 1 218 52 52 LEU C C 176.709 0.100 1 219 52 52 LEU CA C 56.272 0.100 1 220 52 52 LEU CB C 40.456 0.100 1 221 52 52 LEU CG C 26.269 0.100 1 222 52 52 LEU CD2 C 22.898 0.100 1 223 52 52 LEU N N 116.012 0.3 1 224 53 53 SER H H 7.367 0.03 1 225 53 53 SER HA H 4.524 0.03 1 226 53 53 SER HB2 H 3.943 0.03 2 227 53 53 SER HB3 H 3.899 0.03 2 228 53 53 SER C C 174.270 0.100 1 229 53 53 SER CA C 57.569 0.100 1 230 53 53 SER CB C 63.678 0.100 1 231 53 53 SER N N 110.972 0.3 1 232 54 54 SER H H 7.472 0.03 1 233 54 54 SER HA H 4.440 0.03 1 234 54 54 SER HB2 H 4.140 0.03 2 235 54 54 SER HB3 H 3.707 0.03 2 236 54 54 SER CA C 56.796 0.100 1 237 54 54 SER CB C 65.256 0.100 1 238 54 54 SER N N 118.149 0.3 1 239 55 55 PRO HA H 4.523 0.03 1 240 55 55 PRO HB3 H 2.644 0.03 1 241 55 55 PRO HG2 H 2.121 0.03 1 242 55 55 PRO CA C 63.112 0.100 1 243 55 55 PRO CB C 32.494 0.100 1 244 55 55 PRO CG C 26.763 0.100 1 245 56 56 ASN H H 8.199 0.03 1 246 56 56 ASN HA H 4.630 0.03 1 247 56 56 ASN HB2 H 2.605 0.03 2 248 56 56 ASN HB3 H 2.986 0.03 2 249 56 56 ASN HD21 H 7.142 0.03 1 250 56 56 ASN C C 174.767 0.100 1 251 56 56 ASN CA C 52.722 0.100 1 252 56 56 ASN CB C 39.700 0.100 1 253 56 56 ASN N N 120.115 0.3 1 254 56 56 ASN ND2 N 113.010 0.3 1 255 57 57 GLU H H 8.908 0.03 1 256 57 57 GLU HA H 3.840 0.03 1 257 57 57 GLU HB2 H 1.965 0.03 2 258 57 57 GLU HB3 H 1.947 0.03 2 259 57 57 GLU HG2 H 2.327 0.03 2 260 57 57 GLU HG3 H 2.140 0.03 2 261 57 57 GLU C C 177.667 0.100 1 262 57 57 GLU CA C 59.834 0.100 1 263 57 57 GLU CB C 29.828 0.100 1 264 57 57 GLU CG C 37.393 0.100 1 265 57 57 GLU N N 126.416 0.3 1 266 58 58 GLN H H 8.023 0.03 1 267 58 58 GLN HA H 4.045 0.03 1 268 58 58 GLN HB2 H 2.304 0.03 2 269 58 58 GLN HB3 H 2.399 0.03 2 270 58 58 GLN HG2 H 2.403 0.03 2 271 58 58 GLN HG3 H 2.265 0.03 2 272 58 58 GLN HE21 H 7.583 0.03 1 273 58 58 GLN HE22 H 8.450 0.03 1 274 58 58 GLN C C 178.427 0.100 1 275 58 58 GLN CA C 59.346 0.100 1 276 58 58 GLN CB C 28.101 0.100 1 277 58 58 GLN CG C 34.599 0.100 1 278 58 58 GLN N N 118.680 0.3 1 279 58 58 GLN NE2 N 118.829 0.3 1 280 59 59 ILE H H 7.406 0.03 1 281 59 59 ILE HA H 3.507 0.03 1 282 59 59 ILE HB H 2.036 0.03 1 283 59 59 ILE HG12 H 2.060 0.03 2 284 59 59 ILE HG13 H 1.542 0.03 2 285 59 59 ILE HG2 H 0.950 0.03 1 286 59 59 ILE HD1 H 0.957 0.03 1 287 59 59 ILE C C 177.081 0.100 1 288 59 59 ILE CA C 65.062 0.100 1 289 59 59 ILE CB C 37.547 0.100 1 290 59 59 ILE CG1 C 30.279 0.100 1 291 59 59 ILE CG2 C 18.692 0.100 1 292 59 59 ILE CD1 C 13.116 0.100 1 293 59 59 ILE N N 120.551 0.3 1 294 60 60 LEU H H 7.904 0.03 1 295 60 60 LEU HA H 3.863 0.03 1 296 60 60 LEU HB2 H 1.515 0.03 2 297 60 60 LEU HB3 H 1.811 0.03 2 298 60 60 LEU HG H 1.812 0.03 1 299 60 60 LEU HD1 H 0.931 0.03 1 300 60 60 LEU C C 178.942 0.100 1 301 60 60 LEU CA C 59.152 0.100 1 302 60 60 LEU CB C 43.322 0.100 1 303 60 60 LEU CG C 26.299 0.100 1 304 60 60 LEU CD1 C 24.743 0.100 1 305 60 60 LEU N N 120.044 0.3 1 306 61 61 GLN H H 7.899 0.03 1 307 61 61 GLN HA H 3.575 0.03 1 308 61 61 GLN HB2 H 1.966 0.03 2 309 61 61 GLN HB3 H 1.834 0.03 2 310 61 61 GLN HG2 H 1.923 0.03 2 311 61 61 GLN HG3 H 1.826 0.03 2 312 61 61 GLN HE21 H 6.401 0.03 1 313 61 61 GLN HE22 H 7.098 0.03 1 314 61 61 GLN C C 177.935 0.100 1 315 61 61 GLN CA C 59.672 0.100 1 316 61 61 GLN CB C 28.821 0.100 1 317 61 61 GLN CG C 34.614 0.100 1 318 61 61 GLN N N 115.726 0.3 1 319 61 61 GLN NE2 N 109.818 0.3 1 320 62 62 GLU H H 7.582 0.03 1 321 62 62 GLU HA H 4.063 0.03 1 322 62 62 GLU HB2 H 1.976 0.03 1 323 62 62 GLU HG2 H 2.259 0.03 2 324 62 62 GLU HG3 H 2.177 0.03 2 325 62 62 GLU C C 179.198 0.100 1 326 62 62 GLU CA C 59.319 0.100 1 327 62 62 GLU CB C 28.907 0.100 1 328 62 62 GLU CG C 36.277 0.100 1 329 62 62 GLU N N 118.781 0.3 1 330 63 63 ALA H H 8.603 0.03 1 331 63 63 ALA HA H 3.910 0.03 1 332 63 63 ALA HB H 1.362 0.03 1 333 63 63 ALA C C 179.210 0.100 1 334 63 63 ALA CA C 55.456 0.100 1 335 63 63 ALA CB C 18.401 0.100 1 336 63 63 ALA N N 123.206 0.3 1 337 64 64 LEU H H 8.450 0.03 1 338 64 64 LEU HA H 4.184 0.03 1 339 64 64 LEU HB2 H 1.513 0.03 2 340 64 64 LEU HB3 H 1.726 0.03 2 341 64 64 LEU HG H 1.717 0.03 1 342 64 64 LEU HD1 H 0.789 0.03 2 343 64 64 LEU HD2 H 0.753 0.03 2 344 64 64 LEU C C 178.940 0.100 1 345 64 64 LEU CA C 58.101 0.100 1 346 64 64 LEU CB C 41.732 0.100 1 347 64 64 LEU CG C 26.569 0.100 1 348 64 64 LEU CD2 C 24.460 0.100 1 349 64 64 LEU N N 118.840 0.3 1 350 65 65 TRP H H 8.300 0.03 1 351 65 65 TRP HA H 4.307 0.03 1 352 65 65 TRP HE1 H 10.027 0.03 1 353 65 65 TRP C C 179.285 0.100 1 354 65 65 TRP CA C 60.415 0.100 1 355 65 65 TRP N N 121.413 0.3 1 356 65 65 TRP NE1 N 129.071 0.3 1 357 66 66 ALA H H 8.139 0.03 1 358 66 66 ALA HA H 3.891 0.03 1 359 66 66 ALA HB H 1.449 0.03 1 360 66 66 ALA C C 179.553 0.100 1 361 66 66 ALA CA C 55.606 0.100 1 362 66 66 ALA CB C 17.979 0.100 1 363 66 66 ALA N N 121.739 0.3 1 364 67 67 LEU H H 8.444 0.03 1 365 67 67 LEU HA H 3.703 0.03 1 366 67 67 LEU HB2 H 1.400 0.03 2 367 67 67 LEU HB3 H 1.774 0.03 2 368 67 67 LEU HG H 1.647 0.03 1 369 67 67 LEU HD1 H 0.684 0.03 1 370 67 67 LEU C C 178.859 0.100 1 371 67 67 LEU CA C 58.280 0.100 1 372 67 67 LEU CB C 42.381 0.100 1 373 67 67 LEU CG C 27.055 0.100 1 374 67 67 LEU CD1 C 26.117 0.100 1 375 67 67 LEU N N 117.641 0.3 1 376 68 68 SER H H 8.651 0.03 1 377 68 68 SER HA H 3.884 0.03 1 378 68 68 SER HB2 H 3.871 0.03 1 379 68 68 SER C C 176.653 0.100 1 380 68 68 SER CA C 61.927 0.100 1 381 68 68 SER CB C 62.991 0.100 1 382 68 68 SER N N 115.069 0.3 1 383 69 69 ASN H H 7.743 0.03 1 384 69 69 ASN HA H 4.181 0.03 1 385 69 69 ASN HB2 H 2.440 0.03 2 386 69 69 ASN HB3 H 2.390 0.03 2 387 69 69 ASN HD21 H 6.756 0.03 1 388 69 69 ASN HD22 H 7.347 0.03 1 389 69 69 ASN C C 178.318 0.100 1 390 69 69 ASN CA C 56.525 0.100 1 391 69 69 ASN CB C 38.917 0.100 1 392 69 69 ASN N N 119.494 0.3 1 393 69 69 ASN ND2 N 111.915 0.3 1 394 70 70 ILE H H 7.981 0.03 1 395 70 70 ILE HA H 3.587 0.03 1 396 70 70 ILE HB H 2.359 0.03 1 397 70 70 ILE HG12 H 1.959 0.03 1 398 70 70 ILE HG2 H 0.704 0.03 1 399 70 70 ILE HD1 H 0.754 0.03 1 400 70 70 ILE C C 177.595 0.100 1 401 70 70 ILE CA C 65.023 0.100 1 402 70 70 ILE CB C 37.470 0.100 1 403 70 70 ILE CG1 C 29.858 0.100 1 404 70 70 ILE CG2 C 17.581 0.100 1 405 70 70 ILE CD1 C 12.870 0.100 1 406 70 70 ILE N N 121.403 0.3 1 407 71 71 ALA H H 8.096 0.03 1 408 71 71 ALA HA H 3.756 0.03 1 409 71 71 ALA HB H 1.280 0.03 1 410 71 71 ALA C C 176.195 0.100 1 411 71 71 ALA CA C 53.782 0.100 1 412 71 71 ALA CB C 17.730 0.100 1 413 71 71 ALA N N 119.519 0.3 1 414 72 72 SER H H 7.330 0.03 1 415 72 72 SER HA H 4.293 0.03 1 416 72 72 SER HB2 H 3.972 0.03 2 417 72 72 SER HB3 H 3.854 0.03 2 418 72 72 SER C C 175.146 0.100 1 419 72 72 SER CA C 59.366 0.100 1 420 72 72 SER CB C 63.669 0.100 1 421 72 72 SER N N 110.449 0.3 1 422 73 73 GLY H H 7.797 0.03 1 423 73 73 GLY HA2 H 4.126 0.03 2 424 73 73 GLY HA3 H 3.702 0.03 2 425 73 73 GLY C C 173.672 0.100 1 426 73 73 GLY CA C 45.666 0.100 1 427 73 73 GLY N N 108.664 0.3 1 428 74 74 GLY H H 7.584 0.03 1 429 74 74 GLY HA2 H 4.440 0.03 2 430 74 74 GLY HA3 H 3.920 0.03 2 431 74 74 GLY CA C 44.427 0.100 1 432 74 74 GLY N N 106.348 0.3 1 433 75 75 ASN HA H 4.248 0.03 1 434 75 75 ASN HB2 H 2.803 0.03 2 435 75 75 ASN HB3 H 2.710 0.03 2 436 75 75 ASN HD21 H 6.898 0.03 1 437 75 75 ASN HD22 H 7.720 0.03 1 438 75 75 ASN C C 177.466 0.100 1 439 75 75 ASN CA C 57.440 0.100 1 440 75 75 ASN CB C 39.024 0.100 1 441 75 75 ASN ND2 N 112.815 0.3 1 442 76 76 GLU H H 9.087 0.03 1 443 76 76 GLU HA H 3.997 0.03 1 444 76 76 GLU HB2 H 1.950 0.03 1 445 76 76 GLU HG2 H 2.265 0.03 2 446 76 76 GLU HG3 H 2.279 0.03 2 447 76 76 GLU C C 179.055 0.100 1 448 76 76 GLU CA C 59.780 0.100 1 449 76 76 GLU CB C 28.816 0.100 1 450 76 76 GLU CG C 36.811 0.100 1 451 76 76 GLU N N 119.819 0.3 1 452 77 77 GLN H H 7.822 0.03 1 453 77 77 GLN HA H 3.915 0.03 1 454 77 77 GLN HB3 H 1.973 0.03 1 455 77 77 GLN HG2 H 2.358 0.03 2 456 77 77 GLN HG3 H 2.220 0.03 2 457 77 77 GLN HE21 H 6.739 0.03 1 458 77 77 GLN HE22 H 7.527 0.03 1 459 77 77 GLN C C 177.741 0.100 1 460 77 77 GLN CA C 59.738 0.100 1 461 77 77 GLN CB C 27.380 0.100 1 462 77 77 GLN CG C 35.388 0.100 1 463 77 77 GLN N N 120.996 0.3 1 464 77 77 GLN NE2 N 110.801 0.3 1 465 78 78 ILE H H 8.024 0.03 1 466 78 78 ILE HA H 3.329 0.03 1 467 78 78 ILE HG12 H 1.872 0.03 2 468 78 78 ILE HG13 H 0.841 0.03 2 469 78 78 ILE HG2 H 0.872 0.03 1 470 78 78 ILE HD1 H 0.834 0.03 1 471 78 78 ILE C C 178.019 0.100 1 472 78 78 ILE CA C 66.069 0.100 1 473 78 78 ILE CG1 C 30.545 0.100 1 474 78 78 ILE CG2 C 18.548 0.100 1 475 78 78 ILE CD1 C 14.036 0.100 1 476 78 78 ILE N N 119.654 0.3 1 477 79 79 GLN H H 8.015 0.03 1 478 79 79 GLN HA H 3.681 0.03 1 479 79 79 GLN HB2 H 1.984 0.03 2 480 79 79 GLN HB3 H 2.090 0.03 2 481 79 79 GLN HG2 H 2.280 0.03 2 482 79 79 GLN HG3 H 2.415 0.03 2 483 79 79 GLN HE21 H 6.671 0.03 1 484 79 79 GLN HE22 H 7.794 0.03 1 485 79 79 GLN C C 177.377 0.100 1 486 79 79 GLN CA C 58.262 0.100 1 487 79 79 GLN CB C 28.088 0.100 1 488 79 79 GLN CG C 33.810 0.100 1 489 79 79 GLN N N 118.298 0.3 1 490 79 79 GLN NE2 N 115.090 0.3 1 491 80 80 ALA H H 7.489 0.03 1 492 80 80 ALA HA H 4.120 0.03 1 493 80 80 ALA HB H 1.412 0.03 1 494 80 80 ALA C C 180.540 0.100 1 495 80 80 ALA CA C 55.141 0.100 1 496 80 80 ALA CB C 17.666 0.100 1 497 80 80 ALA N N 120.336 0.3 1 498 81 81 VAL H H 7.682 0.03 1 499 81 81 VAL HA H 3.431 0.03 1 500 81 81 VAL HG1 H 0.914 0.03 2 501 81 81 VAL HG2 H 0.931 0.03 2 502 81 81 VAL C C 177.498 0.100 1 503 81 81 VAL CA C 66.866 0.100 1 504 81 81 VAL CG1 C 21.958 0.100 2 505 81 81 VAL CG2 C 23.319 0.100 2 506 81 81 VAL N N 118.691 0.3 1 507 82 82 ILE H H 8.051 0.03 1 508 82 82 ILE HA H 3.563 0.03 1 509 82 82 ILE HB H 1.917 0.03 1 510 82 82 ILE HG12 H 1.435 0.03 2 511 82 82 ILE HG13 H 1.649 0.03 2 512 82 82 ILE HG2 H 0.866 0.03 1 513 82 82 ILE HD1 H 0.723 0.03 1 514 82 82 ILE C C 181.279 0.100 1 515 82 82 ILE CA C 65.907 0.100 1 516 82 82 ILE CB C 37.918 0.100 1 517 82 82 ILE CG1 C 29.049 0.100 1 518 82 82 ILE CG2 C 16.381 0.100 1 519 82 82 ILE CD1 C 13.877 0.100 1 520 82 82 ILE N N 120.873 0.3 1 521 83 83 ASP H H 9.171 0.03 1 522 83 83 ASP HA H 4.332 0.03 1 523 83 83 ASP HB2 H 2.657 0.03 2 524 83 83 ASP HB3 H 2.702 0.03 2 525 83 83 ASP C C 177.098 0.100 1 526 83 83 ASP CA C 57.200 0.100 1 527 83 83 ASP CB C 40.010 0.100 1 528 83 83 ASP N N 123.492 0.3 1 529 84 84 ALA H H 7.428 0.03 1 530 84 84 ALA HA H 4.274 0.03 1 531 84 84 ALA HB H 1.317 0.03 1 532 84 84 ALA C C 176.741 0.100 1 533 84 84 ALA CA C 52.263 0.100 1 534 84 84 ALA CB C 19.274 0.100 1 535 84 84 ALA N N 119.283 0.3 1 536 85 85 GLY H H 7.933 0.03 1 537 85 85 GLY HA2 H 4.143 0.03 2 538 85 85 GLY HA3 H 3.861 0.03 2 539 85 85 GLY C C 176.290 0.100 1 540 85 85 GLY CA C 45.660 0.100 1 541 85 85 GLY N N 104.097 0.3 1 542 86 86 ALA H H 7.248 0.03 1 543 86 86 ALA HA H 3.837 0.03 1 544 86 86 ALA HB H 1.073 0.03 1 545 86 86 ALA C C 178.659 0.100 1 546 86 86 ALA CA C 54.825 0.100 1 547 86 86 ALA CB C 20.507 0.100 1 548 86 86 ALA N N 117.191 0.3 1 549 87 87 LEU H H 9.217 0.03 1 550 87 87 LEU HA H 3.983 0.03 1 551 87 87 LEU HB2 H 0.932 0.03 2 552 87 87 LEU HB3 H 2.067 0.03 2 553 87 87 LEU HG H 1.742 0.03 1 554 87 87 LEU HD2 H 0.763 0.03 1 555 87 87 LEU CA C 60.329 0.100 1 556 87 87 LEU CB C 38.873 0.100 1 557 87 87 LEU CG C 27.126 0.100 1 558 87 87 LEU CD2 C 27.039 0.100 1 559 87 87 LEU N N 113.388 0.3 1 560 88 88 PRO HA H 4.170 0.03 1 561 88 88 PRO HB2 H 1.843 0.03 2 562 88 88 PRO HB3 H 2.320 0.03 2 563 88 88 PRO HG2 H 2.054 0.03 2 564 88 88 PRO HG3 H 1.845 0.03 2 565 88 88 PRO C C 178.861 0.100 1 566 88 88 PRO CA C 66.209 0.100 1 567 88 88 PRO CB C 30.743 0.100 1 568 88 88 PRO CG C 28.620 0.100 1 569 89 89 ALA H H 6.532 0.03 1 570 89 89 ALA HA H 4.072 0.03 1 571 89 89 ALA HB H 1.330 0.03 1 572 89 89 ALA C C 179.839 0.100 1 573 89 89 ALA CA C 54.576 0.100 1 574 89 89 ALA CB C 19.335 0.100 1 575 89 89 ALA N N 118.555 0.3 1 576 90 90 LEU H H 8.166 0.03 1 577 90 90 LEU HA H 3.920 0.03 1 578 90 90 LEU HB2 H 1.175 0.03 2 579 90 90 LEU HB3 H 1.973 0.03 2 580 90 90 LEU HG H 1.693 0.03 1 581 90 90 LEU HD1 H 0.830 0.03 2 582 90 90 LEU HD2 H 0.564 0.03 2 583 90 90 LEU C C 178.502 0.100 1 584 90 90 LEU CA C 57.976 0.100 1 585 90 90 LEU CB C 42.310 0.100 1 586 90 90 LEU CG C 26.580 0.100 1 587 90 90 LEU CD1 C 25.626 0.100 2 588 90 90 LEU CD2 C 25.645 0.100 2 589 90 90 LEU N N 118.392 0.3 1 590 91 91 VAL H H 8.184 0.03 1 591 91 91 VAL HA H 3.261 0.03 1 592 91 91 VAL HB H 2.016 0.03 1 593 91 91 VAL HG1 H 0.772 0.03 2 594 91 91 VAL HG2 H 0.695 0.03 2 595 91 91 VAL C C 179.812 0.100 1 596 91 91 VAL CA C 66.794 0.100 1 597 91 91 VAL CB C 31.034 0.100 1 598 91 91 VAL CG1 C 23.858 0.100 2 599 91 91 VAL CG2 C 23.846 0.100 2 600 91 91 VAL N N 116.350 0.3 1 601 92 92 GLN H H 7.661 0.03 1 602 92 92 GLN HA H 3.964 0.03 1 603 92 92 GLN HB2 H 2.111 0.03 2 604 92 92 GLN HB3 H 2.129 0.03 2 605 92 92 GLN HG2 H 2.391 0.03 2 606 92 92 GLN HG3 H 2.406 0.03 2 607 92 92 GLN HE21 H 6.702 0.03 1 608 92 92 GLN HE22 H 7.315 0.03 1 609 92 92 GLN C C 178.771 0.100 1 610 92 92 GLN CA C 58.768 0.100 1 611 92 92 GLN CB C 28.089 0.100 1 612 92 92 GLN CG C 33.963 0.100 1 613 92 92 GLN N N 120.149 0.3 1 614 92 92 GLN NE2 N 111.807 0.3 1 615 93 93 LEU H H 7.420 0.03 1 616 93 93 LEU HA H 4.043 0.03 1 617 93 93 LEU HB2 H 1.321 0.03 2 618 93 93 LEU HB3 H 1.990 0.03 2 619 93 93 LEU HG H 1.651 0.03 1 620 93 93 LEU HD2 H 0.924 0.03 1 621 93 93 LEU C C 177.682 0.100 1 622 93 93 LEU CA C 56.610 0.100 1 623 93 93 LEU CB C 41.278 0.100 1 624 93 93 LEU CG C 27.418 0.100 1 625 93 93 LEU CD2 C 22.577 0.100 1 626 93 93 LEU N N 118.742 0.3 1 627 94 94 LEU H H 7.435 0.03 1 628 94 94 LEU HA H 4.204 0.03 1 629 94 94 LEU HB2 H 1.933 0.03 2 630 94 94 LEU HB3 H 1.427 0.03 2 631 94 94 LEU HG H 2.040 0.03 1 632 94 94 LEU HD1 H 0.652 0.03 1 633 94 94 LEU C C 176.496 0.100 1 634 94 94 LEU CA C 56.030 0.100 1 635 94 94 LEU CB C 40.178 0.100 1 636 94 94 LEU CG C 26.069 0.100 1 637 94 94 LEU CD1 C 22.629 0.100 1 638 94 94 LEU N N 116.258 0.3 1 639 95 95 SER H H 7.288 0.03 1 640 95 95 SER HA H 4.530 0.03 1 641 95 95 SER HB2 H 3.913 0.03 2 642 95 95 SER HB3 H 3.948 0.03 2 643 95 95 SER C C 174.281 0.100 1 644 95 95 SER CA C 57.554 0.100 1 645 95 95 SER CB C 63.762 0.100 1 646 95 95 SER N N 110.771 0.3 1 647 96 96 SER H H 7.442 0.03 1 648 96 96 SER HA H 4.424 0.03 1 649 96 96 SER HB2 H 4.072 0.03 2 650 96 96 SER HB3 H 4.081 0.03 2 651 96 96 SER CA C 56.800 0.100 1 652 96 96 SER CB C 64.905 0.100 1 653 96 96 SER N N 118.412 0.3 1 654 97 97 PRO HA H 4.345 0.03 1 655 97 97 PRO HB2 H 1.973 0.03 2 656 97 97 PRO HB3 H 2.219 0.03 2 657 97 97 PRO HG2 H 1.989 0.03 2 658 97 97 PRO HG3 H 1.907 0.03 2 659 97 97 PRO HD2 H 3.781 0.03 2 660 97 97 PRO HD3 H 3.799 0.03 2 661 97 97 PRO C C 176.399 0.100 1 662 97 97 PRO CA C 63.124 0.100 1 663 97 97 PRO CB C 31.810 0.100 1 664 97 97 PRO CG C 26.722 0.100 1 665 97 97 PRO CD C 50.717 0.100 1 666 98 98 ASN H H 8.184 0.03 1 667 98 98 ASN HA H 4.604 0.03 1 668 98 98 ASN HB2 H 2.567 0.03 2 669 98 98 ASN HB3 H 2.963 0.03 2 670 98 98 ASN HD21 H 7.044 0.03 1 671 98 98 ASN HD22 H 7.664 0.03 1 672 98 98 ASN C C 175.066 0.100 1 673 98 98 ASN CA C 52.456 0.100 1 674 98 98 ASN CB C 38.662 0.100 1 675 98 98 ASN N N 120.061 0.3 1 676 98 98 ASN ND2 N 113.506 0.3 1 677 99 99 GLU H H 8.826 0.03 1 678 99 99 GLU HA H 3.850 0.03 1 679 99 99 GLU HB2 H 1.967 0.03 2 680 99 99 GLU HB3 H 1.946 0.03 2 681 99 99 GLU HG2 H 2.338 0.03 2 682 99 99 GLU HG3 H 2.122 0.03 2 683 99 99 GLU C C 177.831 0.100 1 684 99 99 GLU CA C 59.785 0.100 1 685 99 99 GLU CB C 29.876 0.100 1 686 99 99 GLU CG C 37.387 0.100 1 687 99 99 GLU N N 125.999 0.3 1 688 100 100 GLN H H 8.074 0.03 1 689 100 100 GLN HA H 4.052 0.03 1 690 100 100 GLN HB2 H 2.071 0.03 2 691 100 100 GLN HB3 H 2.119 0.03 2 692 100 100 GLN HG2 H 2.335 0.03 2 693 100 100 GLN HG3 H 2.360 0.03 2 694 100 100 GLN HE21 H 6.710 0.03 1 695 100 100 GLN HE22 H 7.621 0.03 1 696 100 100 GLN C C 178.500 0.100 1 697 100 100 GLN CA C 59.257 0.100 1 698 100 100 GLN CB C 28.108 0.100 1 699 100 100 GLN CG C 34.394 0.100 1 700 100 100 GLN N N 119.108 0.3 1 701 100 100 GLN NE2 N 112.192 0.3 1 702 101 101 ILE H H 7.169 0.03 1 703 101 101 ILE HA H 3.468 0.03 1 704 101 101 ILE HB H 2.003 0.03 1 705 101 101 ILE HG13 H 0.918 0.03 1 706 101 101 ILE HG2 H 0.859 0.03 1 707 101 101 ILE HD1 H 0.784 0.03 1 708 101 101 ILE C C 176.899 0.100 1 709 101 101 ILE CA C 64.053 0.100 1 710 101 101 ILE CB C 37.103 0.100 1 711 101 101 ILE CG1 C 29.050 0.100 1 712 101 101 ILE CG2 C 18.017 0.100 1 713 101 101 ILE CD1 C 12.193 0.100 1 714 101 101 ILE N N 121.213 0.3 1 715 102 102 LEU H H 8.045 0.03 1 716 102 102 LEU HA H 3.891 0.03 1 717 102 102 LEU HB2 H 1.479 0.03 2 718 102 102 LEU HB3 H 1.785 0.03 2 719 102 102 LEU HG H 1.745 0.03 1 720 102 102 LEU HD1 H 0.894 0.03 2 721 102 102 LEU HD2 H 0.934 0.03 2 722 102 102 LEU C C 178.805 0.100 1 723 102 102 LEU CA C 59.066 0.100 1 724 102 102 LEU CB C 43.313 0.100 1 725 102 102 LEU CG C 28.009 0.100 1 726 102 102 LEU CD1 C 24.733 0.100 2 727 102 102 LEU CD2 C 26.219 0.100 2 728 102 102 LEU N N 120.515 0.3 1 729 103 103 GLN H H 7.970 0.03 1 730 103 103 GLN HA H 3.544 0.03 1 731 103 103 GLN HB2 H 1.853 0.03 2 732 103 103 GLN HB3 H 1.922 0.03 2 733 103 103 GLN HG2 H 1.836 0.03 2 734 103 103 GLN HG3 H 1.936 0.03 2 735 103 103 GLN HE21 H 6.444 0.03 1 736 103 103 GLN HE22 H 7.139 0.03 1 737 103 103 GLN C C 177.670 0.100 1 738 103 103 GLN CA C 59.763 0.100 1 739 103 103 GLN CB C 28.827 0.100 1 740 103 103 GLN CG C 34.631 0.100 1 741 103 103 GLN N N 115.716 0.3 1 742 103 103 GLN NE2 N 110.271 0.3 1 743 104 104 GLU H H 7.611 0.03 1 744 104 104 GLU HA H 4.116 0.03 1 745 104 104 GLU HB2 H 1.998 0.03 2 746 104 104 GLU HB3 H 2.056 0.03 2 747 104 104 GLU HG2 H 2.298 0.03 2 748 104 104 GLU HG3 H 2.356 0.03 2 749 104 104 GLU C C 179.213 0.100 1 750 104 104 GLU CA C 58.996 0.100 1 751 104 104 GLU CB C 29.456 0.100 1 752 104 104 GLU CG C 35.990 0.100 1 753 104 104 GLU N N 118.694 0.3 1 754 105 105 ALA H H 8.694 0.03 1 755 105 105 ALA HA H 3.956 0.03 1 756 105 105 ALA HB H 1.377 0.03 1 757 105 105 ALA C C 179.055 0.100 1 758 105 105 ALA CA C 55.513 0.100 1 759 105 105 ALA CB C 18.333 0.100 1 760 105 105 ALA N N 123.471 0.3 1 761 106 106 LEU H H 8.351 0.03 1 762 106 106 LEU HA H 3.838 0.03 1 763 106 106 LEU HB2 H 1.622 0.03 1 764 106 106 LEU HG H 1.523 0.03 1 765 106 106 LEU C C 178.843 0.100 1 766 106 106 LEU CA C 58.099 0.100 1 767 106 106 LEU CB C 41.999 0.100 1 768 106 106 LEU CG C 26.958 0.100 1 769 106 106 LEU N N 118.884 0.3 1 770 107 107 TRP H H 8.381 0.03 1 771 107 107 TRP HA H 4.406 0.03 1 772 107 107 TRP HB2 H 3.270 0.03 2 773 107 107 TRP HB3 H 3.394 0.03 2 774 107 107 TRP HE1 H 10.001 0.03 1 775 107 107 TRP C C 178.806 0.100 1 776 107 107 TRP CA C 59.919 0.100 1 777 107 107 TRP CB C 28.786 0.100 1 778 107 107 TRP N N 121.423 0.3 1 779 107 107 TRP NE1 N 128.855 0.3 1 780 108 108 ALA H H 8.120 0.03 1 781 108 108 ALA HA H 3.942 0.03 1 782 108 108 ALA HB H 1.362 0.03 1 783 108 108 ALA C C 179.683 0.100 1 784 108 108 ALA CA C 55.576 0.100 1 785 108 108 ALA CB C 17.600 0.100 1 786 108 108 ALA N N 121.259 0.3 1 787 109 109 LEU H H 8.305 0.03 1 788 109 109 LEU HA H 3.678 0.03 1 789 109 109 LEU HB2 H 1.761 0.03 2 790 109 109 LEU HB3 H 1.411 0.03 2 791 109 109 LEU HG H 1.626 0.03 1 792 109 109 LEU HD2 H 0.703 0.03 1 793 109 109 LEU C C 178.478 0.100 1 794 109 109 LEU CA C 58.334 0.100 1 795 109 109 LEU CB C 42.421 0.100 1 796 109 109 LEU CG C 26.967 0.100 1 797 109 109 LEU CD2 C 24.879 0.100 1 798 109 109 LEU N N 117.266 0.3 1 799 110 110 SER H H 8.644 0.03 1 800 110 110 SER HA H 3.851 0.03 1 801 110 110 SER HB2 H 4.078 0.03 2 802 110 110 SER HB3 H 3.841 0.03 2 803 110 110 SER C C 176.906 0.100 1 804 110 110 SER CA C 61.886 0.100 1 805 110 110 SER CB C 62.979 0.100 1 806 110 110 SER N N 114.672 0.3 1 807 111 111 ASN H H 7.871 0.03 1 808 111 111 ASN HA H 4.183 0.03 1 809 111 111 ASN HB2 H 2.383 0.03 2 810 111 111 ASN HB3 H 2.485 0.03 2 811 111 111 ASN HD21 H 6.782 0.03 1 812 111 111 ASN HD22 H 6.782 0.03 1 813 111 111 ASN C C 177.550 0.100 1 814 111 111 ASN CA C 56.082 0.100 1 815 111 111 ASN CB C 38.144 0.100 1 816 111 111 ASN N N 119.625 0.3 1 817 111 111 ASN ND2 N 110.655 0.3 1 818 112 112 ILE H H 7.786 0.03 1 819 112 112 ILE HA H 3.577 0.03 1 820 112 112 ILE HB H 1.766 0.03 1 821 112 112 ILE HG12 H 1.443 0.03 1 822 112 112 ILE HG2 H 0.650 0.03 1 823 112 112 ILE HD1 H 0.499 0.03 1 824 112 112 ILE C C 176.110 0.100 1 825 112 112 ILE CA C 64.820 0.100 1 826 112 112 ILE CB C 37.984 0.100 1 827 112 112 ILE CG1 C 29.694 0.100 1 828 112 112 ILE CG2 C 17.052 0.100 1 829 112 112 ILE CD1 C 13.490 0.100 1 830 112 112 ILE N N 120.153 0.3 1 831 113 113 ALA H H 7.815 0.03 1 832 113 113 ALA HA H 3.860 0.03 1 833 113 113 ALA HB H 1.202 0.03 1 834 113 113 ALA C C 176.623 0.100 1 835 113 113 ALA CA C 53.051 0.100 1 836 113 113 ALA CB C 18.214 0.100 1 837 113 113 ALA N N 118.382 0.3 1 838 114 114 SER H H 7.410 0.03 1 839 114 114 SER HA H 4.253 0.03 1 840 114 114 SER HB2 H 3.730 0.03 2 841 114 114 SER HB3 H 3.871 0.03 2 842 114 114 SER C C 174.610 0.100 1 843 114 114 SER CA C 58.883 0.100 1 844 114 114 SER CB C 64.369 0.100 1 845 114 114 SER N N 110.726 0.3 1 846 115 115 GLY H H 7.673 0.03 1 847 115 115 GLY HA2 H 3.594 0.03 2 848 115 115 GLY HA3 H 3.700 0.03 2 849 115 115 GLY CA C 46.724 0.100 1 850 115 115 GLY N N 116.061 0.3 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MA _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 1 119 4 GLN H H 7.771 0.03 1 2 119 4 GLN HA H 3.983 0.03 1 3 119 4 GLN HB2 H 1.916 0.03 1 4 119 4 GLN HB3 H 1.916 0.03 1 5 119 4 GLN HG2 H 2.292 0.03 2 6 119 4 GLN HG3 H 2.292 0.03 2 7 119 4 GLN CA C 60.010 0.100 1 8 119 4 GLN CB C 27.322 0.100 1 9 119 4 GLN CG C 36.837 0.100 1 10 119 4 GLN N N 120.089 0.3 1 11 120 5 ILE H H 7.724 0.03 1 12 120 5 ILE HA H 3.351 0.03 1 13 120 5 ILE HB H 1.813 0.03 1 14 120 5 ILE HG12 H 0.863 0.03 2 15 120 5 ILE HG13 H 0.840 0.03 2 16 120 5 ILE HG2 H 0.903 0.03 1 17 120 5 ILE HD1 H 0.806 0.03 1 18 120 5 ILE CA C 65.849 0.100 1 19 120 5 ILE CB C 37.956 0.100 1 20 120 5 ILE CG1 C 29.819 0.007 1 21 120 5 ILE CG2 C 19.488 0.100 1 22 120 5 ILE CD1 C 13.381 0.100 1 23 120 5 ILE N N 118.367 0.3 1 24 121 6 GLN H H 8.306 0.03 1 25 121 6 GLN HA H 3.898 0.03 1 26 121 6 GLN HB2 H 2.026 0.03 2 27 121 6 GLN HB3 H 1.965 0.03 2 28 121 6 GLN HG2 H 1.826 0.03 2 29 121 6 GLN HG3 H 1.955 0.03 2 30 121 6 GLN HE21 H 6.994 0.03 1 31 121 6 GLN HE22 H 6.455 0.03 1 32 121 6 GLN CA C 58.073 0.100 1 33 121 6 GLN CB C 27.635 0.048 1 34 121 6 GLN CG C 33.020 0.190 1 35 121 6 GLN N N 118.582 0.3 1 36 121 6 GLN NE2 N 109.442 0.001 1 37 122 7 ALA H H 7.527 0.03 1 38 122 7 ALA HA H 4.124 0.03 1 39 122 7 ALA HB H 1.438 0.03 1 40 122 7 ALA CA C 55.250 0.100 1 41 122 7 ALA CB C 17.623 0.100 1 42 122 7 ALA N N 120.431 0.3 1 43 123 8 VAL H H 7.646 0.03 1 44 123 8 VAL HA H 3.343 0.03 1 45 123 8 VAL HB H 2.309 0.03 1 46 123 8 VAL HG1 H 0.707 0.03 2 47 123 8 VAL HG2 H 0.927 0.03 2 48 123 8 VAL CA C 67.239 0.100 1 49 123 8 VAL CB C 31.191 0.100 1 50 123 8 VAL CG1 C 21.620 0.100 2 51 123 8 VAL CG2 C 23.199 0.100 2 52 123 8 VAL N N 118.605 0.3 1 53 124 9 ILE H H 7.900 0.03 1 54 124 9 ILE HA H 3.498 0.03 1 55 124 9 ILE HB H 1.968 0.03 1 56 124 9 ILE HG2 H 0.872 0.03 1 57 124 9 ILE HD1 H 0.757 0.03 1 58 124 9 ILE CA C 65.354 0.100 1 59 124 9 ILE CB C 37.895 0.100 1 60 124 9 ILE CG2 C 16.386 0.100 1 61 124 9 ILE CD1 C 14.112 0.100 1 62 124 9 ILE N N 120.145 0.3 1 63 125 10 ASP H H 9.325 0.03 1 64 125 10 ASP HA H 4.345 0.03 1 65 125 10 ASP HB2 H 2.661 0.03 2 66 125 10 ASP HB3 H 2.729 0.03 2 67 125 10 ASP CA C 57.175 0.100 1 68 125 10 ASP CB C 39.869 0.030 1 69 125 10 ASP N N 123.273 0.3 1 70 126 11 ALA H H 7.386 0.03 1 71 126 11 ALA HA H 4.286 0.03 1 72 126 11 ALA HB H 1.309 0.03 1 73 126 11 ALA CA C 52.241 0.100 1 74 126 11 ALA CB C 19.199 0.100 1 75 126 11 ALA N N 119.321 0.3 1 76 127 12 GLY H H 7.989 0.03 1 77 127 12 GLY HA2 H 3.911 0.03 2 78 127 12 GLY HA3 H 4.167 0.03 2 79 127 12 GLY CA C 45.453 0.046 1 80 127 12 GLY N N 103.860 0.3 1 81 128 13 ALA H H 6.992 0.03 1 82 128 13 ALA HA H 3.728 0.03 1 83 128 13 ALA HB H 1.086 0.03 1 84 128 13 ALA CA C 55.107 0.100 1 85 128 13 ALA CB C 20.409 0.100 1 86 128 13 ALA N N 116.928 0.3 1 87 129 14 LEU H H 9.301 0.03 1 88 129 14 LEU HA H 3.964 0.03 1 89 129 14 LEU HB2 H 2.125 0.03 2 90 129 14 LEU HB3 H 2.084 0.03 2 91 129 14 LEU HG H 1.353 0.03 1 92 129 14 LEU HD2 H 0.713 0.03 1 93 129 14 LEU CA C 60.234 0.100 1 94 129 14 LEU CB C 38.495 0.100 1 95 129 14 LEU CG C 29.700 0.100 1 96 129 14 LEU CD2 C 25.840 0.100 1 97 129 14 LEU N N 112.835 0.3 1 98 130 15 PRO HA H 4.235 0.03 1 99 130 15 PRO HB2 H 1.817 0.03 2 100 130 15 PRO HB3 H 2.288 0.03 2 101 130 15 PRO HG2 H 2.141 0.03 1 102 130 15 PRO HD2 H 3.692 0.03 2 103 130 15 PRO HD3 H 3.501 0.03 2 104 130 15 PRO CA C 65.983 0.100 1 105 130 15 PRO CB C 30.704 0.020 1 106 130 15 PRO CG C 28.099 0.100 1 107 130 15 PRO CD C 49.314 0.032 1 108 131 16 ALA H H 6.557 0.03 1 109 131 16 ALA HA H 4.067 0.03 1 110 131 16 ALA HB H 1.333 0.03 1 111 131 16 ALA C C 179.823 0.100 1 112 131 16 ALA CA C 54.496 0.100 1 113 131 16 ALA CB C 19.310 0.100 1 114 131 16 ALA N N 118.116 0.3 1 115 132 17 LEU H H 8.196 0.03 1 116 132 17 LEU HA H 3.729 0.03 1 117 132 17 LEU HB2 H 1.636 0.03 2 118 132 17 LEU HB3 H 1.538 0.03 2 119 132 17 LEU HG H 1.597 0.03 1 120 132 17 LEU HD2 H 0.782 0.03 1 121 132 17 LEU C C 178.348 0.100 1 122 132 17 LEU CA C 58.187 0.100 1 123 132 17 LEU CB C 42.213 0.029 1 124 132 17 LEU CG C 26.930 0.100 1 125 132 17 LEU CD2 C 25.209 0.100 1 126 132 17 LEU N N 117.860 0.3 1 127 133 18 VAL H H 8.308 0.03 1 128 133 18 VAL HA H 3.315 0.03 1 129 133 18 VAL HB H 2.011 0.03 1 130 133 18 VAL HG1 H 0.789 0.03 2 131 133 18 VAL HG2 H 0.750 0.03 2 132 133 18 VAL C C 179.456 0.100 1 133 133 18 VAL CA C 67.013 0.100 1 134 133 18 VAL CB C 31.207 0.100 1 135 133 18 VAL CG1 C 23.730 0.100 2 136 133 18 VAL CG2 C 21.630 0.100 2 137 133 18 VAL N N 115.968 0.3 1 138 134 19 GLN H H 7.650 0.03 1 139 134 19 GLN HA H 3.976 0.03 1 140 134 19 GLN HB2 H 2.132 0.03 2 141 134 19 GLN HB3 H 2.104 0.03 2 142 134 19 GLN HG2 H 2.357 0.03 2 143 134 19 GLN HG3 H 2.396 0.03 2 144 134 19 GLN HE21 H 7.331 0.03 1 145 134 19 GLN HE22 H 6.741 0.03 1 146 134 19 GLN C C 179.109 0.100 1 147 134 19 GLN CA C 58.882 0.100 1 148 134 19 GLN CB C 28.015 0.100 1 149 134 19 GLN CG C 33.751 0.005 1 150 134 19 GLN N N 119.382 0.3 1 151 134 19 GLN NE2 N 111.555 0.002 1 152 135 20 LEU H H 7.526 0.03 1 153 135 20 LEU HA H 4.036 0.03 1 154 135 20 LEU HB2 H 1.304 0.03 2 155 135 20 LEU HB3 H 1.982 0.03 2 156 135 20 LEU HG H 0.942 0.03 1 157 135 20 LEU HD1 H 0.931 0.03 1 158 135 20 LEU C C 177.605 0.100 1 159 135 20 LEU CA C 56.578 0.100 1 160 135 20 LEU CB C 41.334 0.004 1 161 135 20 LEU CG C 27.395 0.100 1 162 135 20 LEU CD1 C 22.507 0.100 1 163 135 20 LEU N N 119.052 0.3 1 164 136 21 LEU H H 7.384 0.03 1 165 136 21 LEU HA H 4.174 0.03 1 166 136 21 LEU HB2 H 1.410 0.03 2 167 136 21 LEU HB3 H 1.965 0.03 2 168 136 21 LEU HG H 2.010 0.03 1 169 136 21 LEU HD1 H 0.608 0.03 2 170 136 21 LEU HD2 H 0.604 0.03 2 171 136 21 LEU C C 176.560 0.100 1 172 136 21 LEU CA C 56.059 0.100 1 173 136 21 LEU CB C 40.460 0.017 1 174 136 21 LEU CG C 25.926 0.100 1 175 136 21 LEU CD1 C 22.013 0.100 2 176 136 21 LEU CD2 C 22.075 0.100 2 177 136 21 LEU N N 116.122 0.3 1 178 137 22 SER H H 7.325 0.03 1 179 137 22 SER HA H 4.639 0.03 1 180 137 22 SER HB2 H 3.848 0.03 2 181 137 22 SER HB3 H 3.995 0.03 2 182 137 22 SER C C 174.084 0.100 1 183 137 22 SER CA C 57.553 0.100 1 184 137 22 SER CB C 63.662 0.100 1 185 137 22 SER N N 110.496 0.3 1 186 138 23 SER H H 7.464 0.03 1 187 138 23 SER HA H 4.445 0.03 1 188 138 23 SER HB2 H 4.088 0.03 2 189 138 23 SER HB3 H 3.671 0.03 2 190 138 23 SER CA C 56.863 0.100 1 191 138 23 SER CB C 64.917 0.024 1 192 138 23 SER N N 117.773 0.3 1 193 139 24 PRO HA H 4.529 0.03 1 194 139 24 PRO HB2 H 2.247 0.03 1 195 139 24 PRO HB3 H 2.247 0.03 1 196 139 24 PRO HG2 H 1.959 0.03 2 197 139 24 PRO HG3 H 2.002 0.03 2 198 139 24 PRO HD2 H 3.889 0.03 2 199 139 24 PRO HD3 H 3.796 0.03 2 200 139 24 PRO CA C 63.263 0.100 1 201 139 24 PRO CB C 31.874 0.100 1 202 139 24 PRO CG C 26.719 0.025 1 203 139 24 PRO CD C 50.918 0.002 1 204 140 25 ASN H H 8.224 0.03 1 205 140 25 ASN HA H 4.638 0.03 1 206 140 25 ASN HB2 H 2.609 0.03 2 207 140 25 ASN HB3 H 2.961 0.03 2 208 140 25 ASN HD21 H 7.719 0.03 1 209 140 25 ASN HD22 H 7.053 0.03 1 210 140 25 ASN C C 175.085 0.100 1 211 140 25 ASN CA C 52.435 0.100 1 212 140 25 ASN CB C 38.611 0.012 1 213 140 25 ASN N N 119.885 0.3 1 214 140 25 ASN ND2 N 113.509 0.3 1 215 141 26 GLU H H 8.908 0.03 1 216 141 26 GLU HA H 3.829 0.03 1 217 141 26 GLU HB2 H 1.993 0.03 2 218 141 26 GLU HB3 H 1.953 0.03 2 219 141 26 GLU HG2 H 2.163 0.03 2 220 141 26 GLU HG3 H 2.444 0.03 2 221 141 26 GLU C C 177.837 0.100 1 222 141 26 GLU CA C 59.723 0.100 1 223 141 26 GLU CB C 28.195 0.100 1 224 141 26 GLU CG C 33.777 0.022 1 225 141 26 GLU N N 125.937 0.3 1 226 142 27 GLN H H 8.120 0.03 1 227 142 27 GLN HA H 4.011 0.03 1 228 142 27 GLN HB2 H 2.124 0.03 2 229 142 27 GLN HB3 H 2.038 0.03 2 230 142 27 GLN HG2 H 2.327 0.03 2 231 142 27 GLN HG3 H 2.378 0.03 2 232 142 27 GLN HE21 H 6.774 0.03 1 233 142 27 GLN HE22 H 7.605 0.03 1 234 142 27 GLN C C 178.488 0.100 1 235 142 27 GLN CA C 59.265 0.100 1 236 142 27 GLN CB C 28.013 0.100 1 237 142 27 GLN CG C 34.484 0.006 1 238 142 27 GLN N N 118.940 0.3 1 239 142 27 GLN NE2 N 112.141 0.005 1 240 143 28 ILE H H 7.234 0.03 1 241 143 28 ILE HA H 3.429 0.03 1 242 143 28 ILE HB H 2.004 0.03 1 243 143 28 ILE HG12 H 1.462 0.03 2 244 143 28 ILE HG13 H 0.859 0.03 2 245 143 28 ILE HG2 H 0.861 0.03 1 246 143 28 ILE HD1 H 0.827 0.03 1 247 143 28 ILE C C 177.835 0.100 1 248 143 28 ILE CA C 64.394 0.100 1 249 143 28 ILE CB C 37.090 0.100 1 250 143 28 ILE CG1 C 29.240 0.016 1 251 143 28 ILE CG2 C 18.064 0.100 1 252 143 28 ILE CD1 C 12.446 0.100 1 253 143 28 ILE N N 121.110 0.3 1 254 144 29 LEU H H 8.090 0.03 1 255 144 29 LEU HA H 3.868 0.03 1 256 144 29 LEU HB2 H 1.785 0.03 2 257 144 29 LEU HB3 H 1.458 0.03 2 258 144 29 LEU HG H 1.682 0.03 1 259 144 29 LEU HD1 H 0.887 0.03 2 260 144 29 LEU HD2 H 0.781 0.03 2 261 144 29 LEU C C 178.860 0.100 1 262 144 29 LEU CA C 59.228 0.100 1 263 144 29 LEU CB C 43.172 0.004 1 264 144 29 LEU CG C 28.199 0.100 1 265 144 29 LEU CD1 C 26.139 0.100 2 266 144 29 LEU CD2 C 24.681 0.100 2 267 144 29 LEU N N 120.255 0.3 1 268 145 30 GLN H H 7.844 0.03 1 269 145 30 GLN HA H 3.511 0.03 1 270 145 30 GLN HB2 H 1.789 0.03 2 271 145 30 GLN HB3 H 1.864 0.03 2 272 145 30 GLN HG2 H 1.871 0.03 2 273 145 30 GLN HG3 H 1.986 0.03 2 274 145 30 GLN C C 177.635 0.100 1 275 145 30 GLN CA C 59.733 0.100 1 276 145 30 GLN CB C 29.097 0.100 1 277 145 30 GLN CG C 35.054 0.003 1 278 145 30 GLN N N 115.142 0.3 1 279 146 31 GLU H H 7.653 0.03 1 280 146 31 GLU HA H 3.893 0.03 1 281 146 31 GLU HB2 H 2.023 0.03 2 282 146 31 GLU HB3 H 2.061 0.03 2 283 146 31 GLU HG2 H 2.369 0.03 2 284 146 31 GLU HG3 H 2.337 0.03 2 285 146 31 GLU C C 179.458 0.100 1 286 146 31 GLU CA C 58.773 0.100 1 287 146 31 GLU CB C 29.190 0.100 1 288 146 31 GLU CG C 35.939 0.022 1 289 146 31 GLU N N 118.768 0.3 1 290 147 32 ALA H H 8.736 0.03 1 291 147 32 ALA HA H 3.935 0.03 1 292 147 32 ALA HB H 1.361 0.03 1 293 147 32 ALA C C 178.918 0.100 1 294 147 32 ALA CA C 55.439 0.100 1 295 147 32 ALA CB C 18.125 0.100 1 296 147 32 ALA N N 123.428 0.3 1 297 148 33 LEU H H 8.305 0.03 1 298 148 33 LEU HA H 3.744 0.03 1 299 148 33 LEU HB2 H 1.650 0.03 2 300 148 33 LEU HB3 H 1.528 0.03 2 301 148 33 LEU HG H 1.761 0.03 1 302 148 33 LEU HD1 H 0.655 0.03 2 303 148 33 LEU HD2 H 0.659 0.03 2 304 148 33 LEU C C 178.604 0.100 1 305 148 33 LEU CA C 58.398 0.100 1 306 148 33 LEU CB C 41.999 0.100 1 307 148 33 LEU CG C 26.819 0.100 1 308 148 33 LEU CD1 C 26.145 0.100 2 309 148 33 LEU CD2 C 25.264 0.100 2 310 148 33 LEU N N 118.962 0.3 1 311 149 34 TRP H H 8.261 0.03 1 312 149 34 TRP HA H 4.323 0.03 1 313 149 34 TRP HB2 H 3.287 0.03 2 314 149 34 TRP HB3 H 3.315 0.03 2 315 149 34 TRP HE1 H 10.029 0.03 1 316 149 34 TRP C C 178.713 0.100 1 317 149 34 TRP CA C 59.810 0.100 1 318 149 34 TRP CB C 28.646 0.050 1 319 149 34 TRP N N 120.858 0.3 1 320 149 34 TRP NE1 N 128.550 0.3 1 321 150 35 ALA H H 8.225 0.03 1 322 150 35 ALA HA H 3.928 0.03 1 323 150 35 ALA HB H 1.374 0.03 1 324 150 35 ALA C C 180.491 0.100 1 325 150 35 ALA CA C 55.689 0.100 1 326 150 35 ALA CB C 17.676 0.100 1 327 150 35 ALA N N 121.268 0.3 1 328 151 36 LEU H H 8.358 0.03 1 329 151 36 LEU HA H 3.747 0.03 1 330 151 36 LEU HB2 H 1.633 0.03 1 331 151 36 LEU HB3 H 1.633 0.03 1 332 151 36 LEU HG H 1.349 0.03 1 333 151 36 LEU HD1 H 0.665 0.03 2 334 151 36 LEU HD2 H 0.709 0.03 2 335 151 36 LEU C C 178.468 0.100 1 336 151 36 LEU CA C 58.471 0.100 1 337 151 36 LEU CB C 42.212 0.100 1 338 151 36 LEU CG C 27.044 0.100 1 339 151 36 LEU CD1 C 26.142 0.100 2 340 151 36 LEU CD2 C 25.053 0.100 2 341 151 36 LEU N N 117.251 0.3 1 342 152 37 SER H H 8.612 0.03 1 343 152 37 SER HA H 3.804 0.03 1 344 152 37 SER HB2 H 3.854 0.03 2 345 152 37 SER HB3 H 3.889 0.03 2 346 152 37 SER C C 176.970 0.100 1 347 152 37 SER CA C 61.524 0.100 1 348 152 37 SER CB C 63.261 0.100 1 349 152 37 SER N N 114.384 0.3 1 350 153 38 ASN H H 7.911 0.03 1 351 153 38 ASN HA H 4.230 0.03 1 352 153 38 ASN HB2 H 2.428 0.03 2 353 153 38 ASN HB3 H 2.492 0.03 2 354 153 38 ASN C C 178.479 0.100 1 355 153 38 ASN CA C 56.396 0.100 1 356 153 38 ASN CB C 37.935 0.019 1 357 153 38 ASN N N 118.649 0.3 1 358 154 39 ILE H H 7.954 0.03 1 359 154 39 ILE HA H 3.586 0.03 1 360 154 39 ILE HB H 1.750 0.03 1 361 154 39 ILE HG12 H 0.860 0.03 1 362 154 39 ILE HG13 H 0.860 0.03 1 363 154 39 ILE HG2 H 0.641 0.03 1 364 154 39 ILE HD1 H 0.484 0.03 1 365 154 39 ILE C C 177.040 0.100 1 366 154 39 ILE CA C 65.361 0.100 1 367 154 39 ILE CB C 37.766 0.100 1 368 154 39 ILE CG1 C 29.111 0.100 1 369 154 39 ILE CG2 C 17.342 0.100 1 370 154 39 ILE CD1 C 13.414 0.100 1 371 154 39 ILE N N 121.866 0.3 1 372 155 40 ALA H H 8.175 0.03 1 373 155 40 ALA HA H 3.720 0.03 1 374 155 40 ALA HB H 1.354 0.03 1 375 155 40 ALA C C 176.320 0.100 1 376 155 40 ALA CA C 53.649 0.100 1 377 155 40 ALA CB C 18.421 0.100 1 378 155 40 ALA N N 118.441 0.3 1 379 156 41 SER H H 7.252 0.03 1 380 156 41 SER HA H 4.347 0.03 1 381 156 41 SER HB2 H 4.033 0.03 2 382 156 41 SER HB3 H 3.977 0.03 2 383 156 41 SER C C 174.748 0.100 1 384 156 41 SER CA C 59.805 0.100 1 385 156 41 SER CB C 63.706 0.100 1 386 156 41 SER N N 111.306 0.3 1 387 157 42 GLY H H 7.852 0.03 1 388 157 42 GLY HA2 H 3.675 0.03 2 389 157 42 GLY HA3 H 4.150 0.03 2 390 157 42 GLY CA C 45.441 0.100 1 391 157 42 GLY N N 108.201 0.3 1 392 158 43 GLY H H 7.598 0.03 1 393 158 43 GLY HA2 H 4.109 0.03 2 394 158 43 GLY HA3 H 4.234 0.03 2 395 158 43 GLY CA C 44.573 0.018 1 396 158 43 GLY N N 104.418 0.3 1 397 161 46 GLN H H 7.478 0.03 1 398 161 46 GLN HA H 3.880 0.03 1 399 161 46 GLN HB2 H 2.304 0.03 1 400 161 46 GLN HE21 H 7.908 0.03 1 401 161 46 GLN HE22 H 6.568 0.03 1 402 161 46 GLN C C 176.686 0.100 1 403 161 46 GLN CA C 60.401 0.100 1 404 161 46 GLN CB C 28.234 0.100 1 405 161 46 GLN N N 121.054 0.3 1 406 161 46 GLN NE2 N 110.280 0.003 1 407 162 47 LYS H H 8.185 0.03 1 408 162 47 LYS HA H 3.615 0.03 1 409 162 47 LYS HB2 H 2.000 0.03 2 410 162 47 LYS HB3 H 1.808 0.03 2 411 162 47 LYS HG2 H 1.470 0.03 2 412 162 47 LYS HG3 H 1.327 0.03 2 413 162 47 LYS HD2 H 1.845 0.03 2 414 162 47 LYS HD3 H 1.687 0.03 2 415 162 47 LYS HE2 H 3.050 0.03 2 416 162 47 LYS HE3 H 2.796 0.03 2 417 162 47 LYS C C 178.825 0.100 1 418 162 47 LYS CA C 60.700 0.100 1 419 162 47 LYS CB C 32.705 0.002 1 420 162 47 LYS CG C 25.711 0.100 1 421 162 47 LYS CD C 29.879 0.009 1 422 162 47 LYS CE C 42.425 0.055 1 423 162 47 LYS N N 118.858 0.3 1 424 163 48 GLN H H 8.116 0.03 1 425 163 48 GLN HA H 4.013 0.03 1 426 163 48 GLN HB2 H 2.082 0.03 2 427 163 48 GLN HB3 H 2.155 0.03 2 428 163 48 GLN HG2 H 2.347 0.03 2 429 163 48 GLN HG3 H 2.402 0.03 2 430 163 48 GLN HE21 H 6.760 0.03 1 431 163 48 GLN HE22 H 7.134 0.03 1 432 163 48 GLN C C 177.727 0.100 1 433 163 48 GLN CA C 58.654 0.100 1 434 163 48 GLN CB C 27.602 0.015 1 435 163 48 GLN CG C 32.848 0.005 1 436 163 48 GLN N N 117.387 0.3 1 437 163 48 GLN NE2 N 110.693 0.006 1 438 164 49 ALA H H 7.460 0.03 1 439 164 49 ALA HA H 4.082 0.03 1 440 164 49 ALA HB H 1.459 0.03 1 441 164 49 ALA C C 180.425 0.100 1 442 164 49 ALA CA C 55.195 0.100 1 443 164 49 ALA CB C 17.740 0.100 1 444 164 49 ALA N N 121.233 0.3 1 445 165 50 VAL H H 7.537 0.03 1 446 165 50 VAL HA H 3.367 0.03 1 447 165 50 VAL HB H 2.396 0.03 1 448 165 50 VAL HG1 H 0.668 0.03 2 449 165 50 VAL HG2 H 0.931 0.03 2 450 165 50 VAL C C 177.749 0.100 1 451 165 50 VAL CA C 67.197 0.100 1 452 165 50 VAL CB C 31.624 0.100 1 453 165 50 VAL CG1 C 23.611 0.100 2 454 165 50 VAL CG2 C 21.969 0.100 2 455 165 50 VAL N N 118.963 0.3 1 456 166 51 LYS H H 7.847 0.03 1 457 166 51 LYS HA H 3.851 0.03 1 458 166 51 LYS HB2 H 1.959 0.03 2 459 166 51 LYS HB3 H 1.999 0.03 2 460 166 51 LYS HG2 H 1.198 0.03 2 461 166 51 LYS HG3 H 1.690 0.03 2 462 166 51 LYS HD2 H 1.694 0.03 2 463 166 51 LYS HD3 H 1.694 0.03 2 464 166 51 LYS HE2 H 2.830 0.03 1 465 166 51 LYS HE3 H 2.830 0.03 1 466 166 51 LYS C C 181.038 0.100 1 467 166 51 LYS CA C 60.377 0.100 1 468 166 51 LYS CB C 31.877 0.100 1 469 166 51 LYS CG C 26.398 0.034 1 470 166 51 LYS CD C 29.496 0.100 1 471 166 51 LYS CE C 42.336 0.100 1 472 166 51 LYS N N 118.593 0.3 1 473 167 52 GLU H H 8.724 0.03 1 474 167 52 GLU HA H 4.036 0.03 1 475 167 52 GLU HB2 H 1.991 0.03 2 476 167 52 GLU HB3 H 2.064 0.03 2 477 167 52 GLU HG2 H 2.413 0.03 2 478 167 52 GLU HG3 H 2.253 0.03 2 479 167 52 GLU C C 177.103 0.100 1 480 167 52 GLU CA C 58.762 0.100 1 481 167 52 GLU CB C 29.239 0.100 1 482 167 52 GLU CG C 36.637 0.010 1 483 167 52 GLU N N 120.929 0.3 1 484 168 53 ALA H H 7.343 0.03 1 485 168 53 ALA HA H 4.332 0.03 1 486 168 53 ALA HB H 1.353 0.03 1 487 168 53 ALA C C 176.896 0.100 1 488 168 53 ALA CA C 52.187 0.100 1 489 168 53 ALA CB C 18.988 0.100 1 490 168 53 ALA N N 118.605 0.3 1 491 169 54 GLY H H 7.714 0.03 1 492 169 54 GLY HA2 H 3.949 0.03 2 493 169 54 GLY HA3 H 4.253 0.03 2 494 169 54 GLY C C 176.215 0.100 1 495 169 54 GLY CA C 45.478 0.009 1 496 169 54 GLY N N 103.547 0.3 1 497 170 55 ALA H H 7.099 0.03 1 498 170 55 ALA HA H 3.823 0.03 1 499 170 55 ALA HB H 1.063 0.03 1 500 170 55 ALA C C 178.562 0.100 1 501 170 55 ALA CA C 54.902 0.100 1 502 170 55 ALA CB C 20.560 0.100 1 503 170 55 ALA N N 116.680 0.3 1 504 171 56 LEU H H 8.816 0.03 1 505 171 56 LEU HA H 3.684 0.03 1 506 171 56 LEU HB2 H 1.699 0.03 2 507 171 56 LEU HB3 H 1.506 0.03 2 508 171 56 LEU HG H 1.606 0.03 1 509 171 56 LEU HD1 H 0.751 0.03 2 510 171 56 LEU HD2 H 0.862 0.03 2 511 171 56 LEU C C 178.565 0.100 1 512 171 56 LEU CA C 59.700 0.100 1 513 171 56 LEU CB C 40.546 0.013 1 514 171 56 LEU CG C 27.692 0.100 1 515 171 56 LEU CD1 C 24.245 0.100 2 516 171 56 LEU CD2 C 25.457 0.100 2 517 171 56 LEU N N 115.731 0.3 1 518 172 57 GLU H H 8.173 0.03 1 519 172 57 GLU HA H 3.982 0.03 1 520 172 57 GLU HB2 H 1.869 0.03 2 521 172 57 GLU HB3 H 2.001 0.03 2 522 172 57 GLU HG2 H 2.254 0.03 2 523 172 57 GLU HG3 H 2.191 0.03 2 524 172 57 GLU C C 179.260 0.100 1 525 172 57 GLU CA C 59.554 0.100 1 526 172 57 GLU CB C 29.127 0.100 1 527 172 57 GLU CG C 36.586 0.040 1 528 172 57 GLU N N 116.588 0.3 1 529 173 58 LYS H H 6.740 0.03 1 530 173 58 LYS HA H 4.102 0.03 1 531 173 58 LYS HB2 H 1.640 0.03 2 532 173 58 LYS HB3 H 1.788 0.03 2 533 173 58 LYS HG2 H 1.443 0.03 2 534 173 58 LYS HG3 H 1.384 0.03 2 535 173 58 LYS HD2 H 1.522 0.03 2 536 173 58 LYS HD3 H 1.491 0.03 2 537 173 58 LYS HE2 H 2.947 0.03 2 538 173 58 LYS HE3 H 2.809 0.03 2 539 173 58 LYS C C 179.074 0.100 1 540 173 58 LYS CA C 57.154 0.100 1 541 173 58 LYS CB C 32.640 0.056 1 542 173 58 LYS CG C 24.756 0.020 1 543 173 58 LYS CD C 27.900 0.100 1 544 173 58 LYS CE C 42.180 0.100 1 545 173 58 LYS N N 115.481 0.3 1 546 174 59 LEU H H 8.342 0.03 1 547 174 59 LEU HA H 3.890 0.03 1 548 174 59 LEU HB2 H 1.259 0.03 2 549 174 59 LEU HB3 H 1.964 0.03 2 550 174 59 LEU HG H 0.563 0.03 1 551 174 59 LEU HD1 H 0.716 0.03 1 552 174 59 LEU C C 179.022 0.100 1 553 174 59 LEU CA C 58.125 0.100 1 554 174 59 LEU CB C 41.821 0.010 1 555 174 59 LEU CG C 25.905 0.100 1 556 174 59 LEU CD2 C 23.625 0.100 1 557 174 59 LEU N N 119.401 0.3 1 558 175 60 GLU H H 8.193 0.03 1 559 175 60 GLU HA H 4.034 0.03 1 560 175 60 GLU HB2 H 1.947 0.03 2 561 175 60 GLU HB3 H 2.041 0.03 2 562 175 60 GLU HG2 H 2.084 0.03 2 563 175 60 GLU HG3 H 2.327 0.03 2 564 175 60 GLU C C 180.128 0.100 1 565 175 60 GLU CA C 59.176 0.100 1 566 175 60 GLU CB C 29.344 0.100 1 567 175 60 GLU CG C 36.766 0.057 1 568 175 60 GLU N N 117.294 0.3 1 569 176 61 GLN H H 7.301 0.03 1 570 176 61 GLN HA H 4.087 0.03 1 571 176 61 GLN HB2 H 2.182 0.03 2 572 176 61 GLN HB3 H 2.073 0.03 2 573 176 61 GLN HG2 H 2.396 0.03 2 574 176 61 GLN HG3 H 2.547 0.03 2 575 176 61 GLN HE21 H 7.488 0.03 1 576 176 61 GLN HE22 H 6.895 0.03 1 577 176 61 GLN C C 178.761 0.100 1 578 176 61 GLN CA C 58.387 0.100 1 579 176 61 GLN CB C 28.231 0.044 1 580 176 61 GLN CG C 33.803 0.100 1 581 176 61 GLN N N 117.989 0.3 1 582 176 61 GLN NE2 N 111.076 0.3 1 583 177 62 LEU H H 7.819 0.03 1 584 177 62 LEU HA H 4.268 0.03 1 585 177 62 LEU HB2 H 1.329 0.03 2 586 177 62 LEU HB3 H 1.905 0.03 2 587 177 62 LEU HG H 1.923 0.03 1 588 177 62 LEU HD1 H 1.017 0.03 2 589 177 62 LEU HD2 H 0.741 0.03 2 590 177 62 LEU C C 177.521 0.100 1 591 177 62 LEU CA C 56.413 0.100 1 592 177 62 LEU CB C 42.455 0.031 1 593 177 62 LEU CG C 26.957 0.100 1 594 177 62 LEU CD1 C 23.467 0.100 2 595 177 62 LEU CD2 C 23.791 0.100 2 596 177 62 LEU N N 119.400 0.3 1 597 178 63 GLN H H 7.424 0.03 1 598 178 63 GLN HA H 4.102 0.03 1 599 178 63 GLN HB2 H 2.161 0.03 1 600 178 63 GLN HB3 H 2.161 0.03 1 601 178 63 GLN HG2 H 2.544 0.03 2 602 178 63 GLN HG3 H 2.278 0.03 2 603 178 63 GLN HE21 H 7.118 0.03 1 604 178 63 GLN HE22 H 6.654 0.03 1 605 178 63 GLN C C 175.674 0.100 1 606 178 63 GLN CA C 58.505 0.100 1 607 178 63 GLN CB C 29.046 0.100 1 608 178 63 GLN CG C 35.019 0.008 1 609 178 63 GLN N N 115.861 0.3 1 610 178 63 GLN NE2 N 109.904 0.001 1 611 179 64 SER H H 7.496 0.03 1 612 179 64 SER HA H 4.599 0.03 1 613 179 64 SER HB2 H 3.832 0.03 2 614 179 64 SER HB3 H 3.911 0.03 2 615 179 64 SER C C 173.976 0.100 1 616 179 64 SER CA C 57.019 0.100 1 617 179 64 SER CB C 63.605 0.025 1 618 179 64 SER N N 110.699 0.3 1 619 180 65 HIS H H 7.525 0.03 1 620 180 65 HIS HA H 3.872 0.03 1 621 180 65 HIS HB2 H 2.782 0.03 2 622 180 65 HIS HB3 H 3.199 0.03 2 623 180 65 HIS C C 174.642 0.100 1 624 180 65 HIS CA C 59.671 0.100 1 625 180 65 HIS CB C 31.966 0.003 1 626 180 65 HIS N N 124.870 0.3 1 627 181 66 GLU H H 7.897 0.03 1 628 181 66 GLU HA H 3.918 0.03 1 629 181 66 GLU HB2 H 1.892 0.03 2 630 181 66 GLU HB3 H 1.967 0.03 2 631 181 66 GLU HG2 H 2.186 0.03 2 632 181 66 GLU HG3 H 2.148 0.03 2 633 181 66 GLU C C 177.148 0.100 1 634 181 66 GLU CA C 58.817 0.100 1 635 181 66 GLU CB C 29.904 0.040 1 636 181 66 GLU CG C 36.273 0.020 1 637 181 66 GLU N N 123.852 0.3 1 638 182 67 ASN H H 11.490 0.03 1 639 182 67 ASN HA H 4.707 0.03 1 640 182 67 ASN HB2 H 2.928 0.03 2 641 182 67 ASN HB3 H 3.288 0.03 2 642 182 67 ASN HD21 H 8.007 0.03 1 643 182 67 ASN HD22 H 6.888 0.03 1 644 182 67 ASN C C 176.259 0.100 1 645 182 67 ASN CA C 53.227 0.100 1 646 182 67 ASN CB C 38.868 0.007 1 647 182 67 ASN N N 124.219 0.3 1 648 182 67 ASN ND2 N 113.019 0.002 1 649 183 68 GLU H H 8.965 0.03 1 650 183 68 GLU HA H 3.918 0.03 1 651 183 68 GLU HB2 H 2.045 0.03 2 652 183 68 GLU HB3 H 1.825 0.03 2 653 183 68 GLU HG2 H 2.353 0.03 2 654 183 68 GLU HG3 H 2.268 0.03 2 655 183 68 GLU C C 177.940 0.100 1 656 183 68 GLU CA C 59.543 0.100 1 657 183 68 GLU CB C 29.535 0.100 1 658 183 68 GLU CG C 36.428 0.030 1 659 183 68 GLU N N 127.530 0.3 1 660 184 69 LYS H H 8.159 0.03 1 661 184 69 LYS HA H 4.039 0.03 1 662 184 69 LYS HB2 H 1.821 0.03 2 663 184 69 LYS HB3 H 1.949 0.03 2 664 184 69 LYS HG2 H 1.360 0.03 2 665 184 69 LYS HG3 H 1.475 0.03 2 666 184 69 LYS HD2 H 2.951 0.03 1 667 184 69 LYS HD3 H 2.951 0.03 1 668 184 69 LYS HE3 H 2.783 0.03 1 669 184 69 LYS C C 179.215 0.100 1 670 184 69 LYS CA C 59.332 0.100 1 671 184 69 LYS CB C 32.029 0.012 1 672 184 69 LYS CG C 25.235 0.034 1 673 184 69 LYS CD C 29.103 0.100 1 674 184 69 LYS CE C 42.211 0.100 1 675 184 69 LYS N N 119.401 0.3 1 676 185 70 ILE H H 7.124 0.03 1 677 185 70 ILE HA H 3.377 0.03 1 678 185 70 ILE HB H 1.730 0.03 1 679 185 70 ILE HG12 H 1.148 0.03 2 680 185 70 ILE HG13 H 0.685 0.03 2 681 185 70 ILE HG2 H 0.438 0.03 1 682 185 70 ILE HD1 H 0.430 0.03 1 683 185 70 ILE C C 177.039 0.100 1 684 185 70 ILE CA C 64.302 0.100 1 685 185 70 ILE CB C 36.560 0.100 1 686 185 70 ILE CG1 C 29.172 0.022 1 687 185 70 ILE CG2 C 17.242 0.100 1 688 185 70 ILE CD1 C 11.572 0.100 1 689 185 70 ILE N N 119.849 0.3 1 690 186 71 GLN H H 8.011 0.03 1 691 186 71 GLN HA H 3.974 0.03 1 692 186 71 GLN HB2 H 2.237 0.03 2 693 186 71 GLN HB3 H 1.932 0.03 2 694 186 71 GLN HG2 H 2.549 0.03 2 695 186 71 GLN HG3 H 2.372 0.03 2 696 186 71 GLN HE21 H 6.891 0.03 1 697 186 71 GLN HE22 H 7.740 0.03 1 698 186 71 GLN C C 178.899 0.100 1 699 186 71 GLN CA C 59.566 0.100 1 700 186 71 GLN CB C 28.651 0.074 1 701 186 71 GLN CG C 33.681 0.100 1 702 186 71 GLN N N 117.770 0.3 1 703 186 71 GLN NE2 N 112.624 0.002 1 704 187 72 LYS H H 7.699 0.03 1 705 187 72 LYS HA H 4.017 0.03 1 706 187 72 LYS HB2 H 1.895 0.03 2 707 187 72 LYS HB3 H 1.953 0.03 2 708 187 72 LYS HG2 H 1.427 0.03 2 709 187 72 LYS HG3 H 1.544 0.03 2 710 187 72 LYS HD2 H 1.654 0.03 1 711 187 72 LYS HD3 H 1.654 0.03 1 712 187 72 LYS HE2 H 2.949 0.03 2 713 187 72 LYS HE3 H 2.775 0.03 2 714 187 72 LYS C C 179.237 0.100 1 715 187 72 LYS CA C 59.189 0.100 1 716 187 72 LYS CB C 32.517 0.013 1 717 187 72 LYS CG C 24.856 0.100 1 718 187 72 LYS CD C 29.074 0.100 1 719 187 72 LYS CE C 42.136 0.100 1 720 187 72 LYS N N 117.299 0.3 1 721 188 73 GLU H H 7.957 0.03 1 722 188 73 GLU HA H 4.044 0.03 1 723 188 73 GLU HB2 H 1.956 0.03 2 724 188 73 GLU HB3 H 2.023 0.03 2 725 188 73 GLU HG2 H 2.264 0.03 2 726 188 73 GLU HG3 H 2.417 0.03 2 727 188 73 GLU C C 179.801 0.100 1 728 188 73 GLU CA C 58.805 0.100 1 729 188 73 GLU CB C 29.383 0.100 1 730 188 73 GLU CG C 36.674 0.100 1 731 188 73 GLU N N 119.276 0.3 1 732 189 74 ALA H H 8.848 0.03 1 733 189 74 ALA HA H 3.954 0.03 1 734 189 74 ALA HB H 1.355 0.03 1 735 189 74 ALA C C 178.883 0.100 1 736 189 74 ALA CA C 55.457 0.100 1 737 189 74 ALA CB C 18.352 0.100 1 738 189 74 ALA N N 122.245 0.3 1 739 190 75 GLN H H 8.071 0.03 1 740 190 75 GLN HA H 3.973 0.03 1 741 190 75 GLN HB2 H 2.140 0.03 2 742 190 75 GLN HB3 H 2.075 0.03 2 743 190 75 GLN HG2 H 2.303 0.03 2 744 190 75 GLN HG3 H 2.441 0.03 2 745 190 75 GLN C C 178.641 0.100 1 746 190 75 GLN CA C 59.370 0.100 1 747 190 75 GLN CB C 29.620 0.047 1 748 190 75 GLN CG C 37.523 0.074 1 749 190 75 GLN N N 117.860 0.3 1 750 191 76 GLU H H 8.121 0.03 1 751 191 76 GLU HA H 4.027 0.03 1 752 191 76 GLU HB2 H 2.061 0.03 2 753 191 76 GLU HB3 H 2.012 0.03 2 754 191 76 GLU HG2 H 2.329 0.03 2 755 191 76 GLU HG3 H 2.380 0.03 2 756 191 76 GLU C C 179.089 0.100 1 757 191 76 GLU CA C 59.316 0.100 1 758 191 76 GLU CB C 29.407 0.100 1 759 191 76 GLU CG C 36.607 0.100 1 760 191 76 GLU N N 118.887 0.3 1 761 192 77 ALA H H 8.049 0.03 1 762 192 77 ALA HA H 3.921 0.03 1 763 192 77 ALA HB H 1.308 0.03 1 764 192 77 ALA C C 179.060 0.100 1 765 192 77 ALA CA C 55.375 0.100 1 766 192 77 ALA CB C 17.863 0.100 1 767 192 77 ALA N N 121.486 0.3 1 768 193 78 LEU H H 8.192 0.03 1 769 193 78 LEU HA H 3.733 0.03 1 770 193 78 LEU HB2 H 1.658 0.03 2 771 193 78 LEU HB3 H 1.533 0.03 2 772 193 78 LEU HG H 1.636 0.03 1 773 193 78 LEU HD1 H 0.729 0.03 2 774 193 78 LEU HD2 H 0.730 0.03 2 775 193 78 LEU C C 179.058 0.100 1 776 193 78 LEU CA C 58.506 0.100 1 777 193 78 LEU CB C 41.961 0.015 1 778 193 78 LEU CG C 27.034 0.100 1 779 193 78 LEU CD1 C 24.871 0.100 2 780 193 78 LEU CD2 C 24.816 0.100 2 781 193 78 LEU N N 118.319 0.3 1 782 194 79 GLU H H 7.965 0.03 1 783 194 79 GLU HA H 3.986 0.03 1 784 194 79 GLU HB2 H 2.061 0.03 2 785 194 79 GLU HB3 H 2.130 0.03 2 786 194 79 GLU HG3 H 2.381 0.03 1 787 194 79 GLU C C 179.826 0.100 1 788 194 79 GLU CA C 59.465 0.100 1 789 194 79 GLU CB C 29.130 0.100 1 790 194 79 GLU CG C 36.528 0.100 1 791 194 79 GLU N N 118.382 0.3 1 792 195 80 LYS H H 7.682 0.03 1 793 195 80 LYS HA H 3.985 0.03 1 794 195 80 LYS HB2 H 1.735 0.03 2 795 195 80 LYS HB3 H 1.872 0.03 2 796 195 80 LYS HG2 H 1.391 0.03 2 797 195 80 LYS HG3 H 1.611 0.03 2 798 195 80 LYS HD2 H 1.490 0.03 2 799 195 80 LYS HD3 H 1.572 0.03 2 800 195 80 LYS HE2 H 2.785 0.03 2 801 195 80 LYS HE3 H 2.945 0.03 2 802 195 80 LYS C C 178.776 0.100 1 803 195 80 LYS CA C 59.160 0.100 1 804 195 80 LYS CB C 32.665 0.072 1 805 195 80 LYS CG C 25.393 0.069 1 806 195 80 LYS CD C 29.813 0.018 1 807 195 80 LYS CE C 42.121 0.100 1 808 195 80 LYS N N 118.218 0.3 1 809 196 81 LEU H H 7.740 0.03 1 810 196 81 LEU HA H 4.020 0.03 1 811 196 81 LEU HB2 H 1.796 0.03 2 812 196 81 LEU HB3 H 1.365 0.03 2 813 196 81 LEU HG H 1.939 0.03 1 814 196 81 LEU HD1 H 0.742 0.03 2 815 196 81 LEU HD2 H 0.597 0.03 2 816 196 81 LEU C C 177.019 0.100 1 817 196 81 LEU CA C 56.476 0.100 1 818 196 81 LEU CB C 42.797 0.001 1 819 196 81 LEU CG C 26.951 0.100 1 820 196 81 LEU CD1 C 23.855 0.100 2 821 196 81 LEU CD2 C 25.834 0.100 2 822 196 81 LEU N N 116.925 0.3 1 823 197 82 GLN H H 7.622 0.03 1 824 197 82 GLN HA H 4.309 0.03 1 825 197 82 GLN HB2 H 1.938 0.03 2 826 197 82 GLN HB3 H 2.054 0.03 2 827 197 82 GLN HG2 H 2.377 0.03 2 828 197 82 GLN HG3 H 2.240 0.03 2 829 197 82 GLN HE21 H 6.685 0.03 1 830 197 82 GLN HE22 H 7.439 0.03 1 831 197 82 GLN CA C 55.939 0.100 1 832 197 82 GLN CB C 29.455 0.100 1 833 197 82 GLN CG C 34.001 0.032 1 834 197 82 GLN N N 115.762 0.3 1 835 197 82 GLN NE2 N 110.785 0.006 1 836 198 83 SER HA H 4.345 0.03 1 837 198 83 SER HB2 H 3.849 0.03 2 838 198 83 SER HB3 H 3.779 0.03 2 839 198 83 SER CA C 58.549 0.100 1 840 198 83 SER CB C 64.029 0.081 1 841 199 84 HIS H H 7.971 0.03 1 842 199 84 HIS HA H 4.405 0.03 1 843 199 84 HIS HB2 H 2.973 0.03 2 844 199 84 HIS HB3 H 3.102 0.03 2 845 199 84 HIS CA C 57.655 0.100 1 846 199 84 HIS CB C 31.040 0.013 1 847 199 84 HIS N N 126.098 0.3 1 stop_ save_