data_6580 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; assignment of mouse socs3 by NMR ; _BMRB_accession_number 6580 _BMRB_flat_file_name bmr6580.str _Entry_type original _Submission_date 2005-04-04 _Accession_date 2005-04-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignment of mouse socs3 bound to a phosphotyrosine containing peptide from the gp-130 receptor' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babon Jeffrey J. . 2 Yao Shenggen . . 3 deSouza David P. . 4 Harrison Christopher F. . 5 Fabri Louis J. . 6 Liepinsch Edvards . . 7 Otting Gottfried . . 8 Baca Manuel . . 9 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 607 "13C chemical shifts" 478 "15N chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-16 original author . stop_ _Original_release_date 2005-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Secondary structure assignment of mouse SOCS3 by NMR defines the domain boundaries and identifies an unstructured insertion in the SH2 domain. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16302975 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babon Jeffrey J. . 2 Yao Shenggen . . 3 deSouza David P. . 4 Harrison Christopher F. . 5 Fabri Louis J. . 6 Liepinsh Edvards . . 7 Scrofani Sergio D. . 8 Baca Manuel . . 9 Norton Raymond S. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 272 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6120 _Page_last 6130 _Year 2005 _Details . loop_ _Keyword 'cytokine signalling' Kinase NMR 'PEST sequence' 'SH2 domain' SOCS stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'socs3 bound to a phosphotyrosine peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mouse socs3' $mouse_socs3 'gp130 phosphopeptide' $gp130_phosphopeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'cytokine signalling' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mouse_socs3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'mouse socs3' _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'cytokine signalling' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 164 _Mol_residue_sequence ; LKTFSSKSEYQLVVNAVRKL QESGFYWSAVTGGEANLLLS AEPAGTFLIRDSSDQRHFFT LSVKTQSGTKNLRIQCEGGS FSLQSDPRSTQPVPRFDCVL KLVHHYMPPPGTPSFSLPPT EPSSEVPEQPPAQALPGSTP KRAYYIYSGGEKIPLVLSRP LSSN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 LEU 2 23 LYS 3 24 THR 4 25 PHE 5 26 SER 6 27 SER 7 28 LYS 8 29 SER 9 30 GLU 10 31 TYR 11 32 GLN 12 33 LEU 13 34 VAL 14 35 VAL 15 36 ASN 16 37 ALA 17 38 VAL 18 39 ARG 19 40 LYS 20 41 LEU 21 42 GLN 22 43 GLU 23 44 SER 24 45 GLY 25 46 PHE 26 47 TYR 27 48 TRP 28 49 SER 29 50 ALA 30 51 VAL 31 52 THR 32 53 GLY 33 54 GLY 34 55 GLU 35 56 ALA 36 57 ASN 37 58 LEU 38 59 LEU 39 60 LEU 40 61 SER 41 62 ALA 42 63 GLU 43 64 PRO 44 65 ALA 45 66 GLY 46 67 THR 47 68 PHE 48 69 LEU 49 70 ILE 50 71 ARG 51 72 ASP 52 73 SER 53 74 SER 54 75 ASP 55 76 GLN 56 77 ARG 57 78 HIS 58 79 PHE 59 80 PHE 60 81 THR 61 82 LEU 62 83 SER 63 84 VAL 64 85 LYS 65 86 THR 66 87 GLN 67 88 SER 68 89 GLY 69 90 THR 70 91 LYS 71 92 ASN 72 93 LEU 73 94 ARG 74 95 ILE 75 96 GLN 76 97 CYS 77 98 GLU 78 99 GLY 79 100 GLY 80 101 SER 81 102 PHE 82 103 SER 83 104 LEU 84 105 GLN 85 106 SER 86 107 ASP 87 108 PRO 88 109 ARG 89 110 SER 90 111 THR 91 112 GLN 92 113 PRO 93 114 VAL 94 115 PRO 95 116 ARG 96 117 PHE 97 118 ASP 98 119 CYS 99 120 VAL 100 121 LEU 101 122 LYS 102 123 LEU 103 124 VAL 104 125 HIS 105 126 HIS 106 127 TYR 107 128 MET 108 129 PRO 109 130 PRO 110 131 PRO 111 132 GLY 112 133 THR 113 134 PRO 114 135 SER 115 136 PHE 116 137 SER 117 138 LEU 118 139 PRO 119 140 PRO 120 141 THR 121 142 GLU 122 143 PRO 123 144 SER 124 145 SER 125 146 GLU 126 147 VAL 127 148 PRO 128 149 GLU 129 150 GLN 130 151 PRO 131 152 PRO 132 153 ALA 133 154 GLN 134 155 ALA 135 156 LEU 136 157 PRO 137 158 GLY 138 159 SER 139 160 THR 140 161 PRO 141 162 LYS 142 163 ARG 143 164 ALA 144 165 TYR 145 166 TYR 146 167 ILE 147 168 TYR 148 169 SER 149 170 GLY 150 171 GLY 151 172 GLU 152 173 LYS 153 174 ILE 154 175 PRO 155 176 LEU 156 177 VAL 157 178 LEU 158 179 SER 159 180 ARG 160 181 PRO 161 182 LEU 162 183 SER 163 184 SER 164 185 ASN 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 2BBU "Solution Structure Of Mouse Socs3 In Complex With A Phosphopeptide From The Gp130 Receptor" 100.00 164 100.00 100.00 1.10e-89 DBJ BAC32977 "unnamed protein product [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 DBJ BAE23929 "unnamed protein product [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 DBJ BAE29797 "unnamed protein product [Mus musculus]" 100.00 225 99.39 99.39 2.16e-89 DBJ BAE30668 "unnamed protein product [Mus musculus]" 100.00 225 99.39 99.39 2.16e-89 DBJ BAE31222 "unnamed protein product [Mus musculus]" 100.00 225 99.39 99.39 2.16e-89 EMBL CAB56083 "suppressor of cytokine signaling 3 [Rattus norvegicus]" 100.00 225 96.95 96.95 1.03e-86 EMBL CAM19105 "suppressor of cytokine signaling 3 [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 GB AAB62403 "suppressor of cytokine signalling-3 [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 GB AAC26223 "suppressor of cytokine signaling-3 [Rattus norvegicus]" 100.00 225 96.95 97.56 7.02e-87 GB AAH52031 "Suppressor of cytokine signaling 3 [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 GB AAK60601 "suppressor of cytokine signaling 3 [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 GB EDL34646 "suppressor of cytokine signaling 3 [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 REF NP_031733 "suppressor of cytokine signaling 3 [Mus musculus]" 100.00 225 100.00 100.00 5.06e-90 REF NP_446017 "suppressor of cytokine signaling 3 [Rattus norvegicus]" 100.00 225 96.95 97.56 7.02e-87 SP O35718 "RecName: Full=Suppressor of cytokine signaling 3; Short=SOCS-3; AltName: Full=Cytokine-inducible SH2 protein 3; Short=CIS-3; Al" 100.00 225 100.00 100.00 5.06e-90 SP O88583 "RecName: Full=Suppressor of cytokine signaling 3; Short=SOCS-3; AltName: Full=Cytokine-inducible SH2 protein 3" 100.00 225 96.95 97.56 7.02e-87 stop_ save_ save_gp130_phosphopeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'gp130 phosphopeptide' _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'peptide from the mouse gp130 receptor' stop_ _Details ; STASTVEpYSTVVHSG pY=phosphotyrosine ; _Residue_count 15 _Mol_residue_sequence STASTVEXSTVVHSG loop_ _Residue_seq_code _Residue_label 1 SER 2 THR 3 ALA 4 SER 5 THR 6 VAL 7 GLU 8 PTR 9 SER 10 THR 11 VAL 12 VAL 13 HIS 14 SER 15 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 3 12:30:47 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mouse_socs3 'domestic mouse' 10090 Eukaryota Metazoa Mus musculus $gp130_phosphopeptide 'domestic mouse' 10090 Eukaryota Metazoa Mus musculua 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 $mouse_socs3 'recombinant technology' . . . . . $gp130_phosphopeptide 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $mouse_socs3 . mM 0.4 0.5 '[U-13C; U-15N]' $gp130_phosphopeptide . mM 0.4 0.5 '[U-13C; U-15N]' water . mM . . . 'glutamic acid' 50 mM . . . arginine 50 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $mouse_socs3 . mM 0.4 0.5 [U-13C] $gp130_phosphopeptide . mM 0.4 0.5 [U-13C] water . mM . . . 'glutamic acid' 50 mM . . . arginine 50 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $mouse_socs3 . mM 0.4 0.5 [U-15N] $gp130_phosphopeptide . mM 0.4 0.5 [U-15N] water . mM . . . 'glutamic acid' 50 mM . . . arginine 50 mM . . . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $mouse_socs3 . mM 0.4 0.5 . $gp130_phosphopeptide . mM 0.4 0.5 . water . mM . . . 'glutamic acid' 50 mM . . . arginine 50 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength 500 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_13C-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _Sample_label . save_ save_13C-HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HNCO _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_15N-HSQC-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC-NOESY _Sample_label . save_ save_2D_1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _Sample_label . save_ save_1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'mouse socs3' _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 22 1 LEU H H 8.31 0.05 1 2 22 1 LEU HA H 4.29 0.05 1 3 22 1 LEU HB2 H 1.54 0.05 1 4 22 1 LEU HB3 H 1.54 0.05 1 5 22 1 LEU HG H 1.34 0.05 1 6 22 1 LEU HD1 H 0.78 0.05 2 7 22 1 LEU HD2 H 0.82 0.05 2 8 22 1 LEU C C 177.1 0.2 1 9 22 1 LEU CA C 55.6 0.2 1 10 22 1 LEU CB C 42.6 0.2 1 11 22 1 LEU N N 124.0 0.2 1 12 23 2 LYS H H 8.15 0.05 1 13 23 2 LYS HA H 4.29 0.05 1 14 23 2 LYS HB2 H 1.49 0.05 1 15 23 2 LYS HB3 H 1.49 0.05 1 16 23 2 LYS HG2 H 1.39 0.05 1 17 23 2 LYS HG3 H 1.39 0.05 1 18 23 2 LYS C C 175.7 0.2 1 19 23 2 LYS CA C 55.6 0.2 1 20 23 2 LYS CB C 34.0 0.2 1 21 23 2 LYS N N 121.5 0.2 1 22 24 3 THR H H 8.02 0.05 1 23 24 3 THR HA H 4.36 0.05 1 24 24 3 THR HB H 3.94 0.05 1 25 24 3 THR HG2 H 1.03 0.05 1 26 24 3 THR C C 173.1 0.2 1 27 24 3 THR CA C 61.6 0.2 1 28 24 3 THR N N 114.7 0.2 1 29 25 4 PHE H H 8.40 0.05 1 30 25 4 PHE HB2 H 3.17 0.05 2 31 25 4 PHE HB3 H 2.87 0.05 2 32 25 4 PHE HD1 H 7.21 0.05 1 33 25 4 PHE HD2 H 7.21 0.05 1 34 25 4 PHE N N 120.9 0.2 1 35 29 8 SER C C 176.6 0.2 1 36 29 8 SER CA C 61.8 0.2 1 37 29 8 SER CB C 62.6 0.2 1 38 30 9 GLU H H 8.00 0.05 1 39 30 9 GLU HA H 3.93 0.05 1 40 30 9 GLU HB2 H 2.07 0.05 4 41 30 9 GLU HB3 H 2.07 0.05 4 42 30 9 GLU HG2 H 2.23 0.05 4 43 30 9 GLU HG3 H 2.23 0.05 4 44 30 9 GLU C C 176.8 0.2 1 45 30 9 GLU CA C 59.8 0.2 1 46 30 9 GLU CB C 31.4 0.2 1 47 30 9 GLU N N 124.7 0.2 1 48 31 10 TYR H H 7.66 0.05 1 49 31 10 TYR HA H 3.47 0.05 1 50 31 10 TYR HB2 H 2.94 0.05 2 51 31 10 TYR HB3 H 2.52 0.05 2 52 31 10 TYR HD1 H 6.52 0.05 1 53 31 10 TYR HD2 H 6.52 0.05 1 54 31 10 TYR HE1 H 6.29 0.05 1 55 31 10 TYR HE2 H 6.29 0.05 1 56 31 10 TYR C C 175.1 0.2 1 57 31 10 TYR CA C 60.9 0.2 1 58 31 10 TYR CB C 37.8 0.2 1 59 31 10 TYR N N 118.4 0.2 1 60 32 11 GLN H H 8.09 0.05 1 61 32 11 GLN HA H 3.58 0.05 1 62 32 11 GLN HB2 H 2.07 0.05 2 63 32 11 GLN HB3 H 1.97 0.05 2 64 32 11 GLN C C 177.9 0.2 1 65 32 11 GLN CA C 58.6 0.2 1 66 32 11 GLN CB C 28.6 0.2 1 67 32 11 GLN N N 116.7 0.2 1 68 33 12 LEU H H 7.73 0.05 1 69 33 12 LEU HA H 3.58 0.05 1 70 33 12 LEU HB2 H 1.67 0.05 1 71 33 12 LEU HB3 H 1.67 0.05 1 72 33 12 LEU HG H 1.50 0.05 1 73 33 12 LEU HD1 H 0.84 0.05 2 74 33 12 LEU HD2 H 0.36 0.05 2 75 33 12 LEU C C 179.9 0.2 1 76 33 12 LEU CA C 58.4 0.2 1 77 33 12 LEU CB C 42.6 0.2 1 78 33 12 LEU CG C 26.8 0.2 1 79 33 12 LEU CD1 C 24.8 0.2 2 80 33 12 LEU CD2 C 25.9 0.2 2 81 33 12 LEU N N 120.4 0.2 1 82 34 13 VAL H H 7.97 0.05 1 83 34 13 VAL HA H 3.66 0.05 1 84 34 13 VAL HB H 1.84 0.05 1 85 34 13 VAL HG1 H 0.45 0.05 2 86 34 13 VAL HG2 H 0.56 0.05 2 87 34 13 VAL C C 177.3 0.2 1 88 34 13 VAL CA C 67.5 0.2 1 89 34 13 VAL CB C 26.2 0.2 1 90 34 13 VAL CG1 C 23.4 0.2 2 91 34 13 VAL CG2 C 21.3 0.2 2 92 34 13 VAL N N 120.4 0.2 1 93 35 14 VAL H H 8.33 0.05 1 94 35 14 VAL HA H 3.48 0.05 1 95 35 14 VAL HB H 1.73 0.05 1 96 35 14 VAL HG1 H 0.66 0.05 2 97 35 14 VAL HG2 H 0.43 0.05 2 98 35 14 VAL C C 179.3 0.2 1 99 35 14 VAL CA C 67.2 0.2 1 100 35 14 VAL CB C 31.6 0.2 1 101 35 14 VAL CG1 C 21.2 0.2 2 102 35 14 VAL CG2 C 22.2 0.2 2 103 35 14 VAL N N 119.9 0.2 1 104 36 15 ASN H H 7.99 0.05 1 105 36 15 ASN HA H 4.37 0.05 1 106 36 15 ASN HB2 H 2.91 0.05 1 107 36 15 ASN HB3 H 2.77 0.05 1 108 36 15 ASN HD21 H 7.72 0.05 2 109 36 15 ASN HD22 H 6.99 0.05 2 110 36 15 ASN C C 176.9 0.2 1 111 36 15 ASN CA C 56.4 0.2 1 112 36 15 ASN CB C 38.7 0.2 1 113 36 15 ASN N N 118.6 0.2 1 114 36 15 ASN ND2 N 113.4 0.2 1 115 37 16 ALA H H 8.05 0.05 1 116 37 16 ALA HA H 4.25 0.05 1 117 37 16 ALA HB H 1.50 0.05 1 118 37 16 ALA C C 179.8 0.2 1 119 37 16 ALA CA C 55.6 0.2 1 120 37 16 ALA CB C 19.2 0.2 1 121 37 16 ALA N N 123.8 0.2 1 122 38 17 VAL H H 8.77 0.05 1 123 38 17 VAL HA H 3.13 0.05 1 124 38 17 VAL HB H 2.14 0.05 1 125 38 17 VAL HG1 H 0.93 0.05 2 126 38 17 VAL HG2 H 1.18 0.05 2 127 38 17 VAL C C 177.3 0.2 1 128 38 17 VAL CA C 67.6 0.2 1 129 38 17 VAL CB C 31.9 0.2 1 130 38 17 VAL CG1 C 21.7 0.2 2 131 38 17 VAL CG2 C 23.7 0.2 2 132 38 17 VAL N N 119.0 0.2 1 133 39 18 ARG H H 7.51 0.05 1 134 39 18 ARG HA H 4.02 0.05 1 135 39 18 ARG HB2 H 1.89 0.05 2 136 39 18 ARG C C 177.2 0.2 1 137 39 18 ARG CA C 59.9 0.2 1 138 39 18 ARG CB C 30.3 0.2 1 139 39 18 ARG N N 119.2 0.2 1 140 40 19 LYS H H 7.76 0.05 1 141 40 19 LYS HA H 3.89 0.05 1 142 40 19 LYS HB2 H 1.54 0.05 2 143 40 19 LYS C C 180.1 0.2 1 144 40 19 LYS CA C 58.8 0.2 1 145 40 19 LYS CB C 32.2 0.2 1 146 40 19 LYS N N 117.7 0.2 1 147 41 20 LEU H H 8.66 0.05 1 148 41 20 LEU HA H 3.50 0.05 1 149 41 20 LEU HB2 H 1.30 0.05 2 150 41 20 LEU HG H 1.09 0.05 1 151 41 20 LEU HD1 H -0.54 0.05 2 152 41 20 LEU HD2 H 0.23 0.05 2 153 41 20 LEU C C 180.6 0.2 1 154 41 20 LEU CA C 57.7 0.2 1 155 41 20 LEU CB C 40.6 0.2 1 156 41 20 LEU CG C 26.6 0.2 1 157 41 20 LEU CD1 C 24.6 0.2 2 158 41 20 LEU CD2 C 23.3 0.2 2 159 41 20 LEU N N 120.7 0.2 1 160 42 21 GLN H H 8.91 0.05 1 161 42 21 GLN HA H 4.15 0.05 1 162 42 21 GLN HB2 H 2.03 0.05 2 163 42 21 GLN HB3 H 2.37 0.05 2 164 42 21 GLN HG2 H 2.64 0.05 2 165 42 21 GLN HG3 H 2.49 0.05 2 166 42 21 GLN HE21 H 6.77 0.05 2 167 42 21 GLN HE22 H 7.41 0.05 2 168 42 21 GLN C C 178.4 0.2 1 169 42 21 GLN CA C 59.9 0.2 1 170 42 21 GLN CB C 28.4 0.2 1 171 42 21 GLN N N 121.5 0.2 1 172 42 21 GLN NE2 N 110.8 0.2 1 173 43 22 GLU H H 7.44 0.05 1 174 43 22 GLU HA H 4.10 0.05 1 175 43 22 GLU HB2 H 2.06 0.05 2 176 43 22 GLU HB3 H 1.96 0.05 2 177 43 22 GLU HG2 H 2.40 0.05 1 178 43 22 GLU HG3 H 2.40 0.05 1 179 43 22 GLU C C 177.7 0.2 1 180 43 22 GLU CA C 57.7 0.2 1 181 43 22 GLU CB C 30.3 0.2 1 182 43 22 GLU N N 117.0 0.2 1 183 44 23 SER H H 7.49 0.05 1 184 44 23 SER HA H 3.97 0.05 1 185 44 23 SER HB2 H 3.61 0.05 1 186 44 23 SER HB3 H 3.61 0.05 1 187 44 23 SER C C 174.9 0.2 1 188 44 23 SER CA C 61.1 0.2 1 189 44 23 SER CB C 64.7 0.2 1 190 44 23 SER N N 115.2 0.2 1 191 45 24 GLY H H 7.36 0.05 1 192 45 24 GLY HA2 H 4.29 0.05 2 193 45 24 GLY HA3 H 3.78 0.05 2 194 45 24 GLY C C 174.3 0.2 1 195 45 24 GLY CA C 46.4 0.2 1 196 45 24 GLY N N 108.6 0.2 1 197 46 25 PHE H H 7.64 0.05 1 198 46 25 PHE HA H 5.30 0.05 1 199 46 25 PHE HB2 H 2.60 0.05 1 200 46 25 PHE HB3 H 2.60 0.05 1 201 46 25 PHE HD1 H 7.02 0.05 1 202 46 25 PHE HD2 H 7.02 0.05 1 203 46 25 PHE HE1 H 7.06 0.05 1 204 46 25 PHE HE2 H 7.06 0.05 1 205 46 25 PHE C C 173.5 0.2 1 206 46 25 PHE CA C 56.4 0.2 1 207 46 25 PHE CB C 38.7 0.2 1 208 46 25 PHE N N 115.6 0.2 1 209 47 26 TYR H H 7.78 0.05 1 210 47 26 TYR HA H 5.69 0.05 1 211 47 26 TYR HB2 H 2.66 0.05 1 212 47 26 TYR HB3 H 2.45 0.05 1 213 47 26 TYR HD1 H 6.74 0.05 1 214 47 26 TYR HD2 H 6.74 0.05 1 215 47 26 TYR HE1 H 6.79 0.05 1 216 47 26 TYR HE2 H 6.79 0.05 1 217 47 26 TYR C C 175.5 0.2 1 218 47 26 TYR CA C 54.7 0.2 1 219 47 26 TYR CB C 41.6 0.2 1 220 47 26 TYR N N 121.3 0.2 1 221 48 27 TRP H H 9.32 0.05 1 222 48 27 TRP HA H 4.29 0.05 1 223 48 27 TRP HB2 H 3.28 0.05 2 224 48 27 TRP HB3 H 2.74 0.05 2 225 48 27 TRP HD1 H 7.40 0.05 1 226 48 27 TRP HE1 H 9.95 0.05 1 227 48 27 TRP HE3 H 7.40 0.05 1 228 48 27 TRP HZ2 H 6.99 0.05 1 229 48 27 TRP HZ3 H 6.94 0.05 1 230 48 27 TRP HH2 H 7.39 0.05 1 231 48 27 TRP C C 174.7 0.2 1 232 48 27 TRP CA C 56.4 0.2 1 233 48 27 TRP CB C 28.6 0.2 1 234 48 27 TRP CD1 C 126.4 0.2 1 235 48 27 TRP CE3 C 120.4 0.2 1 236 48 27 TRP CZ2 C 114.8 0.2 1 237 48 27 TRP CH2 C 126.4 0.2 1 238 48 27 TRP N N 132.9 0.2 1 239 48 27 TRP NE1 N 128.2 0.2 1 240 49 28 SER H H 7.01 0.05 1 241 49 28 SER HA H 3.65 0.05 1 242 49 28 SER HB2 H 3.43 0.05 2 243 49 28 SER HB3 H 3.75 0.05 2 244 49 28 SER C C 174.7 0.2 1 245 49 28 SER CA C 59.4 0.2 1 246 49 28 SER CB C 63.2 0.2 1 247 49 28 SER N N 115.6 0.2 1 248 50 29 ALA H H 8.57 0.05 1 249 50 29 ALA HA H 4.31 0.05 1 250 50 29 ALA HB H 1.36 0.05 1 251 50 29 ALA C C 177.4 0.2 1 252 50 29 ALA CA C 53.3 0.2 1 253 50 29 ALA CB C 18.8 0.2 1 254 50 29 ALA N N 124.2 0.2 1 255 51 30 VAL H H 7.27 0.05 1 256 51 30 VAL HA H 4.45 0.05 1 257 51 30 VAL HB H 2.02 0.05 1 258 51 30 VAL HG1 H 0.89 0.05 2 259 51 30 VAL HG2 H 0.98 0.05 2 260 51 30 VAL C C 175.9 0.2 1 261 51 30 VAL CA C 62.0 0.2 1 262 51 30 VAL CB C 34.1 0.2 1 263 51 30 VAL CG1 C 22.3 0.2 2 264 51 30 VAL CG2 C 22.8 0.2 2 265 51 30 VAL N N 118.3 0.2 1 266 52 31 THR H H 8.43 0.05 1 267 52 31 THR HA H 4.54 0.05 1 268 52 31 THR HG2 H 1.26 0.05 1 269 52 31 THR C C 176.2 0.2 1 270 52 31 THR CA C 60.8 0.2 1 271 52 31 THR N N 115.8 0.2 1 272 53 32 GLY H H 9.49 0.05 1 273 53 32 GLY HA2 H 3.75 0.05 2 274 53 32 GLY HA3 H 3.49 0.05 2 275 53 32 GLY C C 176.7 0.2 1 276 53 32 GLY CA C 48.2 0.2 1 277 53 32 GLY N N 108.3 0.2 1 278 54 33 GLY H H 8.79 0.05 1 279 54 33 GLY HA2 H 3.61 0.05 2 280 54 33 GLY HA3 H 3.78 0.05 2 281 54 33 GLY C C 176.8 0.2 1 282 54 33 GLY CA C 47.2 0.2 1 283 54 33 GLY N N 110.8 0.2 1 284 55 34 GLU H H 7.50 0.05 1 285 55 34 GLU HA H 3.89 0.05 1 286 55 34 GLU HB2 H 2.20 0.05 1 287 55 34 GLU HB3 H 2.20 0.05 1 288 55 34 GLU HG2 H 1.85 0.05 1 289 55 34 GLU HG3 H 1.85 0.05 1 290 55 34 GLU C C 179.1 0.2 1 291 55 34 GLU CA C 59.3 0.2 1 292 55 34 GLU CB C 30.2 0.2 1 293 55 34 GLU N N 122.9 0.2 1 294 56 35 ALA H H 8.67 0.05 1 295 56 35 ALA HA H 3.62 0.05 1 296 56 35 ALA HB H 1.23 0.05 1 297 56 35 ALA C C 174.3 0.2 1 298 56 35 ALA CA C 55.3 0.2 1 299 56 35 ALA CB C 17.7 0.2 1 300 56 35 ALA N N 122.6 0.2 1 301 57 36 ASN H H 7.66 0.05 1 302 57 36 ASN HA H 4.23 0.05 1 303 57 36 ASN HB2 H 2.91 0.05 1 304 57 36 ASN HB3 H 2.75 0.05 1 305 57 36 ASN HD21 H 6.63 0.05 2 306 57 36 ASN HD22 H 7.46 0.05 2 307 57 36 ASN C C 178.3 0.2 1 308 57 36 ASN CA C 56.0 0.2 1 309 57 36 ASN CB C 38.2 0.2 1 310 57 36 ASN N N 115.2 0.2 1 311 57 36 ASN ND2 N 110.9 0.2 1 312 58 37 LEU H H 7.10 0.05 1 313 58 37 LEU HA H 4.03 0.05 1 314 58 37 LEU HB2 H 1.76 0.05 2 315 58 37 LEU HB3 H 1.62 0.05 2 316 58 37 LEU HG H 1.40 0.05 1 317 58 37 LEU HD1 H 0.51 0.05 2 318 58 37 LEU HD2 H 0.82 0.05 2 319 58 37 LEU C C 180.3 0.2 1 320 58 37 LEU CA C 58.2 0.2 1 321 58 37 LEU CB C 42.1 0.2 1 322 58 37 LEU N N 119.9 0.2 1 323 59 38 LEU H H 8.24 0.05 1 324 59 38 LEU HA H 3.83 0.05 1 325 59 38 LEU HG H 1.40 0.05 1 326 59 38 LEU HD1 H 0.49 0.05 2 327 59 38 LEU HD2 H 0.02 0.05 2 328 59 38 LEU C C 179.2 0.2 1 329 59 38 LEU CA C 58.0 0.2 1 330 59 38 LEU CB C 42.8 0.2 1 331 59 38 LEU CG C 27.0 0.2 1 332 59 38 LEU CD1 C 23.0 0.2 2 333 59 38 LEU CD2 C 25.4 0.2 2 334 59 38 LEU N N 121.5 0.2 1 335 60 39 LEU H H 7.60 0.05 1 336 60 39 LEU HA H 3.94 0.05 1 337 60 39 LEU HB2 H 1.74 0.05 2 338 60 39 LEU HB3 H 1.61 0.05 2 339 60 39 LEU HD1 H 0.80 0.05 1 340 60 39 LEU HD2 H 0.50 0.05 1 341 60 39 LEU C C 178.6 0.2 1 342 60 39 LEU CA C 55.5 0.2 1 343 60 39 LEU CB C 42.4 0.2 1 344 60 39 LEU N N 114.5 0.2 1 345 61 40 SER H H 7.44 0.05 1 346 61 40 SER HA H 3.93 0.05 1 347 61 40 SER HB2 H 4.05 0.05 1 348 61 40 SER HB3 H 4.05 0.05 1 349 61 40 SER C C 175.7 0.2 1 350 61 40 SER CA C 62.9 0.2 1 351 61 40 SER CB C 63.9 0.2 1 352 61 40 SER N N 116.1 0.2 1 353 62 41 ALA H H 8.38 0.05 1 354 62 41 ALA HA H 4.54 0.05 1 355 62 41 ALA HB H 1.34 0.05 1 356 62 41 ALA C C 177.3 0.2 1 357 62 41 ALA CA C 51.7 0.2 1 358 62 41 ALA CB C 19.2 0.2 1 359 62 41 ALA N N 122.2 0.2 1 360 63 42 GLU H H 7.24 0.05 1 361 63 42 GLU HA H 4.43 0.05 1 362 63 42 GLU HB2 H 2.25 0.05 2 363 63 42 GLU HB3 H 2.16 0.05 2 364 63 42 GLU HG2 H 2.33 0.05 1 365 63 42 GLU HG3 H 2.33 0.05 1 366 63 42 GLU CA C 53.8 0.2 1 367 63 42 GLU N N 118.6 0.2 1 368 64 43 PRO HA H 4.41 0.05 1 369 64 43 PRO C C 177.6 0.2 1 370 64 43 PRO CA C 62.1 0.2 1 371 64 43 PRO CB C 32.8 0.2 1 372 65 44 ALA H H 8.77 0.05 1 373 65 44 ALA HA H 3.66 0.05 1 374 65 44 ALA HB H 1.23 0.05 1 375 65 44 ALA C C 177.5 0.2 1 376 65 44 ALA CA C 53.9 0.2 1 377 65 44 ALA CB C 17.8 0.2 1 378 65 44 ALA N N 124.5 0.2 1 379 66 45 GLY H H 8.94 0.05 1 380 66 45 GLY HA2 H 3.90 0.05 2 381 66 45 GLY HA3 H 4.59 0.05 2 382 66 45 GLY C C 175.1 0.2 1 383 66 45 GLY CA C 44.5 0.2 1 384 66 45 GLY N N 111.1 0.2 1 385 67 46 THR H H 7.80 0.05 1 386 67 46 THR HA H 5.61 0.05 1 387 67 46 THR HB H 3.79 0.05 1 388 67 46 THR HG2 H 1.12 0.05 1 389 67 46 THR C C 173.2 0.2 1 390 67 46 THR CA C 63.2 0.2 1 391 67 46 THR N N 120.2 0.2 1 392 68 47 PHE H H 8.30 0.05 1 393 68 47 PHE HA H 5.74 0.05 1 394 68 47 PHE HB2 H 2.97 0.05 2 395 68 47 PHE HB3 H 2.66 0.05 2 396 68 47 PHE C C 170.7 0.2 1 397 68 47 PHE CA C 55.6 0.2 1 398 68 47 PHE CB C 44.4 0.2 1 399 68 47 PHE N N 122.8 0.2 1 400 69 48 LEU H H 9.20 0.05 1 401 69 48 LEU HA H 4.84 0.05 1 402 69 48 LEU HB2 H 1.54 0.05 1 403 69 48 LEU HB3 H 1.54 0.05 1 404 69 48 LEU HG H 1.56 0.05 1 405 69 48 LEU HD1 H -0.05 0.05 2 406 69 48 LEU HD2 H 0.55 0.05 2 407 69 48 LEU C C 174.6 0.2 1 408 69 48 LEU CA C 54.5 0.2 1 409 69 48 LEU CB C 45.2 0.2 1 410 69 48 LEU CG C 26.0 0.2 1 411 69 48 LEU CD1 C 27.7 0.2 2 412 69 48 LEU CD2 C 25.3 0.2 2 413 69 48 LEU N N 114.7 0.2 1 414 70 49 ILE H H 8.63 0.05 1 415 70 49 ILE HA H 5.26 0.05 1 416 70 49 ILE HG2 H 0.94 0.05 1 417 70 49 ILE HD1 H 0.72 0.05 1 418 70 49 ILE C C 172.7 0.2 1 419 70 49 ILE CA C 59.5 0.2 1 420 70 49 ILE CB C 39.7 0.2 1 421 70 49 ILE CG2 C 18.3 0.2 1 422 70 49 ILE CD1 C 13.2 0.2 1 423 70 49 ILE N N 119.7 0.2 1 424 71 50 ARG H H 9.39 0.05 1 425 71 50 ARG HA H 5.28 0.05 1 426 71 50 ARG C C 174.6 0.2 1 427 71 50 ARG CA C 53.6 0.2 1 428 71 50 ARG CB C 34.2 0.2 1 429 71 50 ARG N N 124.9 0.2 1 430 72 51 ASP H H 8.76 0.05 1 431 72 51 ASP HA H 5.47 0.05 1 432 72 51 ASP HB2 H 2.61 0.05 2 433 72 51 ASP HB3 H 2.70 0.05 2 434 72 51 ASP C C 177.5 0.2 1 435 72 51 ASP CA C 55.4 0.2 1 436 72 51 ASP CB C 41.0 0.2 1 437 72 51 ASP N N 121.3 0.2 1 438 73 52 SER H H 7.44 0.05 1 439 73 52 SER HA H 4.62 0.05 1 440 73 52 SER C C 177.5 0.2 1 441 73 52 SER CA C 57.3 0.2 1 442 73 52 SER N N 115.2 0.2 1 443 74 53 SER H H 10.48 0.05 1 444 74 53 SER HA H 4.32 0.05 1 445 74 53 SER HB2 H 4.20 0.05 1 446 74 53 SER HB3 H 4.20 0.05 1 447 74 53 SER C C 174.0 0.2 1 448 74 53 SER CA C 60.5 0.2 1 449 74 53 SER CB C 64.0 0.2 1 450 74 53 SER N N 128.3 0.2 1 451 75 54 ASP H H 8.56 0.05 1 452 75 54 ASP HA H 4.44 0.05 1 453 75 54 ASP HB2 H 2.44 0.05 1 454 75 54 ASP HB3 H 2.44 0.05 1 455 75 54 ASP C C 176.5 0.2 1 456 75 54 ASP CA C 54.7 0.2 1 457 75 54 ASP CB C 37.2 0.2 1 458 75 54 ASP N N 125.4 0.2 1 459 76 55 GLN H H 8.53 0.05 1 460 76 55 GLN HA H 3.91 0.05 1 461 76 55 GLN HB2 H 1.96 0.05 1 462 76 55 GLN HB3 H 1.96 0.05 1 463 76 55 GLN HG2 H 2.33 0.05 1 464 76 55 GLN HG3 H 2.33 0.05 1 465 76 55 GLN C C 175.6 0.2 1 466 76 55 GLN CA C 58.8 0.2 1 467 76 55 GLN CB C 29.3 0.2 1 468 76 55 GLN N N 122.9 0.2 1 469 77 56 ARG H H 7.95 0.05 1 470 77 56 ARG HA H 4.09 0.05 1 471 77 56 ARG C C 175.0 0.2 1 472 77 56 ARG CA C 55.4 0.2 1 473 77 56 ARG CB C 30.3 0.2 1 474 77 56 ARG N N 114.7 0.2 1 475 78 57 HIS H H 7.42 0.05 1 476 78 57 HIS HA H 4.54 0.05 1 477 78 57 HIS HB2 H 3.10 0.05 2 478 78 57 HIS HB3 H 2.79 0.05 2 479 78 57 HIS C C 173.3 0.2 1 480 78 57 HIS CA C 56.1 0.2 1 481 78 57 HIS CB C 32.7 0.2 1 482 78 57 HIS N N 115.8 0.2 1 483 79 58 PHE H H 9.44 0.05 1 484 79 58 PHE HA H 4.33 0.05 1 485 79 58 PHE HB2 H 2.81 0.05 2 486 79 58 PHE HB3 H 2.28 0.05 2 487 79 58 PHE HD1 H 6.96 0.05 1 488 79 58 PHE HD2 H 6.96 0.05 1 489 79 58 PHE C C 176.7 0.2 1 490 79 58 PHE CA C 55.9 0.2 1 491 79 58 PHE CB C 40.3 0.2 1 492 79 58 PHE N N 117.5 0.2 1 493 80 59 PHE H H 7.26 0.05 1 494 80 59 PHE HA H 5.86 0.05 1 495 80 59 PHE HB2 H 3.28 0.05 2 496 80 59 PHE HB3 H 2.60 0.05 2 497 80 59 PHE HD1 H 7.11 0.05 1 498 80 59 PHE HD2 H 7.11 0.05 1 499 80 59 PHE HE1 H 7.04 0.05 1 500 80 59 PHE HE2 H 7.04 0.05 1 501 80 59 PHE C C 172.6 0.2 1 502 80 59 PHE CA C 55.6 0.2 1 503 80 59 PHE CB C 45.5 0.2 1 504 80 59 PHE N N 114.7 0.2 1 505 81 60 THR H H 9.28 0.05 1 506 81 60 THR HA H 4.74 0.05 1 507 81 60 THR HB H 4.48 0.05 1 508 81 60 THR HG2 H 1.13 0.05 1 509 81 60 THR C C 171.5 0.2 1 510 81 60 THR CA C 62.5 0.2 1 511 81 60 THR CB C 67.8 0.2 1 512 81 60 THR N N 118.6 0.2 1 513 82 61 LEU H H 9.29 0.05 1 514 82 61 LEU HA H 5.04 0.05 1 515 82 61 LEU HB2 H 1.75 0.05 2 516 82 61 LEU HB3 H 1.49 0.05 2 517 82 61 LEU HG H 1.37 0.05 1 518 82 61 LEU HD1 H 0.59 0.05 2 519 82 61 LEU HD2 H 0.56 0.05 2 520 82 61 LEU C C 174.8 0.2 1 521 82 61 LEU CA C 54.2 0.2 1 522 82 61 LEU CB C 45.0 0.2 1 523 82 61 LEU CG C 27.8 0.2 1 524 82 61 LEU CD1 C 26.0 0.2 2 525 82 61 LEU CD2 C 26.2 0.2 2 526 82 61 LEU N N 128.5 0.2 1 527 83 62 SER H H 8.87 0.05 1 528 83 62 SER HA H 5.15 0.05 1 529 83 62 SER HB2 H 3.40 0.05 2 530 83 62 SER HB3 H 3.12 0.05 2 531 83 62 SER C C 171.8 0.2 1 532 83 62 SER CA C 58.9 0.2 1 533 83 62 SER CB C 63.6 0.2 1 534 83 62 SER N N 124.2 0.2 1 535 84 63 VAL H H 9.03 0.05 1 536 84 63 VAL HA H 4.85 0.05 1 537 84 63 VAL HB H 1.62 0.05 1 538 84 63 VAL HG1 H 0.69 0.05 2 539 84 63 VAL HG2 H 0.60 0.05 2 540 84 63 VAL C C 173.0 0.2 1 541 84 63 VAL CA C 58.8 0.2 1 542 84 63 VAL CB C 36.3 0.2 1 543 84 63 VAL CG1 C 21.9 0.2 2 544 84 63 VAL CG2 C 18.8 0.2 2 545 84 63 VAL N N 122.2 0.2 1 546 85 64 LYS H H 9.26 0.05 1 547 85 64 LYS HA H 5.04 0.05 1 548 85 64 LYS HB2 H 1.76 0.05 2 549 85 64 LYS C C 175.3 0.2 1 550 85 64 LYS CA C 55.6 0.2 1 551 85 64 LYS CB C 29.4 0.2 1 552 85 64 LYS N N 128.5 0.2 1 553 86 65 THR H H 7.94 0.05 1 554 86 65 THR HA H 4.99 0.05 1 555 86 65 THR HG2 H 1.11 0.05 1 556 86 65 THR C C 172.6 0.2 1 557 86 65 THR CA C 60.5 0.2 1 558 86 65 THR N N 122.2 0.2 1 559 87 66 GLN H H 9.24 0.05 1 560 87 66 GLN HA H 4.20 0.05 1 561 87 66 GLN HB2 H 2.12 0.05 1 562 87 66 GLN HB3 H 2.12 0.05 1 563 87 66 GLN C C 176.0 0.2 1 564 87 66 GLN CA C 58.4 0.2 1 565 87 66 GLN CB C 28.9 0.2 1 566 87 66 GLN N N 118.3 0.2 1 567 88 67 SER H H 8.21 0.05 1 568 88 67 SER HA H 4.64 0.05 1 569 88 67 SER HB2 H 3.91 0.05 2 570 88 67 SER HB3 H 3.57 0.05 2 571 88 67 SER C C 173.4 0.2 1 572 88 67 SER CA C 56.9 0.2 1 573 88 67 SER CB C 63.9 0.2 1 574 88 67 SER N N 113.8 0.2 1 575 89 68 GLY H H 7.32 0.05 1 576 89 68 GLY HA2 H 4.66 0.05 2 577 89 68 GLY HA3 H 3.75 0.05 2 578 89 68 GLY C C 175.4 0.2 1 579 89 68 GLY CA C 43.8 0.2 1 580 89 68 GLY N N 108.1 0.2 1 581 90 69 THR H H 9.01 0.05 1 582 90 69 THR HA H 4.39 0.05 1 583 90 69 THR HB H 3.91 0.05 1 584 90 69 THR HG2 H 1.25 0.05 1 585 90 69 THR C C 174.8 0.2 1 586 90 69 THR CA C 64.6 0.2 1 587 90 69 THR CB C 68.4 0.2 1 588 90 69 THR N N 122.6 0.2 1 589 91 70 LYS H H 9.26 0.05 1 590 91 70 LYS HA H 4.72 0.05 1 591 91 70 LYS C C 174.1 0.2 1 592 91 70 LYS CA C 52.7 0.2 1 593 91 70 LYS CB C 34.2 0.2 1 594 91 70 LYS N N 127.0 0.2 1 595 92 71 ASN H H 7.99 0.05 1 596 92 71 ASN HA H 5.38 0.05 1 597 92 71 ASN C C 172.3 0.2 1 598 92 71 ASN CA C 52.7 0.2 1 599 92 71 ASN CB C 42.2 0.2 1 600 92 71 ASN N N 118.6 0.2 1 601 93 72 LEU H H 9.54 0.05 1 602 93 72 LEU HA H 4.94 0.05 1 603 93 72 LEU HB2 H 1.76 0.05 2 604 93 72 LEU HB3 H 1.52 0.05 2 605 93 72 LEU HG H 1.38 0.05 1 606 93 72 LEU HD1 H 0.50 0.05 2 607 93 72 LEU HD2 H 0.54 0.05 2 608 93 72 LEU C C 175.6 0.2 1 609 93 72 LEU CA C 53.0 0.2 1 610 93 72 LEU CB C 43.5 0.2 1 611 93 72 LEU CD1 C 26.3 0.2 2 612 93 72 LEU CD2 C 25.8 0.2 2 613 93 72 LEU N N 124.0 0.2 1 614 94 73 ARG H H 9.49 0.05 1 615 94 73 ARG HA H 4.51 0.05 1 616 94 73 ARG HB2 H 2.11 0.05 1 617 94 73 ARG HB3 H 2.11 0.05 1 618 94 73 ARG C C 175.7 0.2 1 619 94 73 ARG CA C 58.9 0.2 1 620 94 73 ARG CB C 31.5 0.2 1 621 94 73 ARG N N 124.5 0.2 1 622 95 74 ILE H H 8.62 0.05 1 623 95 74 ILE HA H 4.54 0.05 1 624 95 74 ILE HG2 H 1.14 0.05 1 625 95 74 ILE HD1 H 0.69 0.05 1 626 95 74 ILE C C 176.2 0.2 1 627 95 74 ILE CA C 61.3 0.2 1 628 95 74 ILE CG2 C 18.9 0.2 1 629 95 74 ILE CD1 C 14.2 0.2 1 630 95 74 ILE N N 121.7 0.2 1 631 96 75 GLN H H 9.71 0.05 1 632 96 75 GLN HA H 4.71 0.05 1 633 96 75 GLN HB2 H 2.06 0.05 2 634 96 75 GLN HB3 H 2.17 0.05 2 635 96 75 GLN HG2 H 2.29 0.05 2 636 96 75 GLN HG3 H 2.18 0.05 2 637 96 75 GLN HE21 H 7.55 0.05 2 638 96 75 GLN HE22 H 6.84 0.05 2 639 96 75 GLN C C 174.6 0.2 1 640 96 75 GLN CA C 55.2 0.2 1 641 96 75 GLN CB C 31.1 0.2 1 642 96 75 GLN N N 127.8 0.2 1 643 96 75 GLN NE2 N 112.7 0.2 1 644 97 76 CYS H H 8.71 0.05 1 645 97 76 CYS HA H 5.14 0.05 1 646 97 76 CYS HB2 H 2.68 0.05 2 647 97 76 CYS HB3 H 2.79 0.05 2 648 97 76 CYS C C 173.4 0.2 1 649 97 76 CYS CA C 58.0 0.2 1 650 97 76 CYS CB C 28.6 0.2 1 651 97 76 CYS N N 122.2 0.2 1 652 98 77 GLU H H 8.44 0.05 1 653 98 77 GLU HA H 4.52 0.05 1 654 98 77 GLU HB2 H 2.66 0.05 2 655 98 77 GLU C C 176.7 0.2 1 656 98 77 GLU CA C 56.1 0.2 1 657 98 77 GLU CB C 32.3 0.2 1 658 98 77 GLU N N 126.7 0.2 1 659 99 78 GLY H H 9.20 0.05 1 660 99 78 GLY HA2 H 3.76 0.05 2 661 99 78 GLY HA3 H 4.52 0.05 2 662 99 78 GLY C C 175.5 0.2 1 663 99 78 GLY CA C 47.3 0.2 1 664 99 78 GLY N N 114.7 0.2 1 665 100 79 GLY H H 8.65 0.05 1 666 100 79 GLY HA2 H 3.99 0.05 1 667 100 79 GLY HA3 H 3.32 0.05 1 668 100 79 GLY C C 172.7 0.2 1 669 100 79 GLY CA C 45.7 0.2 1 670 100 79 GLY N N 106.8 0.2 1 671 101 80 SER H H 7.33 0.05 1 672 101 80 SER HB2 H 3.65 0.05 2 673 101 80 SER HB3 H 3.52 0.05 2 674 101 80 SER C C 172.1 0.2 1 675 101 80 SER CA C 57.3 0.2 1 676 101 80 SER CB C 67.3 0.2 1 677 101 80 SER N N 112.4 0.2 1 678 102 81 PHE H H 9.80 0.05 1 679 102 81 PHE HA H 5.93 0.05 1 680 102 81 PHE HB2 H 3.02 0.05 2 681 102 81 PHE HB3 H 2.67 0.05 2 682 102 81 PHE HD1 H 7.18 0.05 1 683 102 81 PHE HD2 H 7.18 0.05 1 684 102 81 PHE HE1 H 7.21 0.05 1 685 102 81 PHE HE2 H 7.21 0.05 1 686 102 81 PHE C C 175.7 0.2 1 687 102 81 PHE CA C 56.9 0.2 1 688 102 81 PHE CB C 43.0 0.2 1 689 102 81 PHE N N 120.6 0.2 1 690 103 82 SER H H 8.75 0.05 1 691 103 82 SER HA H 4.95 0.05 1 692 103 82 SER HB2 H 3.75 0.05 1 693 103 82 SER HB3 H 3.75 0.05 1 694 103 82 SER C C 173.4 0.2 1 695 103 82 SER CA C 58.3 0.2 1 696 103 82 SER N N 112.2 0.2 1 697 104 83 LEU H H 9.43 0.05 1 698 104 83 LEU HB2 H 1.62 0.05 2 699 104 83 LEU HG H 1.52 0.05 1 700 104 83 LEU HD1 H 0.56 0.05 2 701 104 83 LEU HD2 H 0.10 0.05 2 702 104 83 LEU C C 176.8 0.2 1 703 104 83 LEU CA C 54.5 0.2 1 704 104 83 LEU CB C 40.9 0.2 1 705 104 83 LEU CG C 26.8 0.2 1 706 104 83 LEU CD1 C 23.7 0.2 2 707 104 83 LEU CD2 C 25.3 0.2 2 708 104 83 LEU N N 121.1 0.2 1 709 105 84 GLN H H 8.35 0.05 1 710 105 84 GLN HA H 4.11 0.05 1 711 105 84 GLN HB2 H 2.09 0.05 1 712 105 84 GLN HB3 H 2.09 0.05 1 713 105 84 GLN HG2 H 2.36 0.05 2 714 105 84 GLN HG3 H 2.45 0.05 2 715 105 84 GLN HE21 H 7.59 0.05 2 716 105 84 GLN HE22 H 6.88 0.05 2 717 105 84 GLN C C 176.0 0.2 1 718 105 84 GLN CA C 57.7 0.2 1 719 105 84 GLN CB C 29.7 0.2 1 720 105 84 GLN N N 119.2 0.2 1 721 105 84 GLN NE2 N 112.2 0.2 1 722 106 85 SER H H 8.72 0.05 1 723 106 85 SER HA H 4.88 0.05 1 724 106 85 SER HB2 H 3.89 0.05 2 725 106 85 SER HB3 H 3.77 0.05 2 726 106 85 SER C C 173.6 0.2 1 727 106 85 SER CA C 57.6 0.2 1 728 106 85 SER CB C 65.1 0.2 1 729 106 85 SER N N 120.4 0.2 1 730 107 86 ASP H H 8.75 0.05 1 731 107 86 ASP HA H 4.94 0.05 1 732 107 86 ASP HB2 H 2.36 0.05 2 733 107 86 ASP HB3 H 2.59 0.05 2 734 107 86 ASP CA C 52.1 0.2 1 735 107 86 ASP N N 127.8 0.2 1 736 108 87 PRO C C 177.2 0.2 1 737 108 87 PRO CA C 65.1 0.2 1 738 108 87 PRO CB C 32.6 0.2 1 739 109 88 ARG H H 9.53 0.05 1 740 109 88 ARG HA H 4.18 0.05 1 741 109 88 ARG HB2 H 1.96 0.05 2 742 109 88 ARG HB3 H 1.68 0.05 2 743 109 88 ARG C C 177.1 0.2 1 744 109 88 ARG CA C 57.2 0.2 1 745 109 88 ARG CB C 29.9 0.2 1 746 109 88 ARG N N 118.3 0.2 1 747 110 89 SER H H 8.27 0.05 1 748 110 89 SER HA H 4.27 0.05 1 749 110 89 SER C C 173.8 0.2 1 750 110 89 SER CA C 61.2 0.2 1 751 110 89 SER CB C 64.9 0.2 1 752 110 89 SER N N 117.2 0.2 1 753 111 90 THR H H 8.38 0.05 1 754 111 90 THR HA H 5.03 0.05 1 755 111 90 THR HB H 4.23 0.05 1 756 111 90 THR HG2 H 1.25 0.05 1 757 111 90 THR C C 174.1 0.2 1 758 111 90 THR CA C 61.4 0.2 1 759 111 90 THR CB C 69.4 0.2 1 760 111 90 THR N N 112.7 0.2 1 761 112 91 GLN H H 7.64 0.05 1 762 112 91 GLN HA H 4.76 0.05 1 763 112 91 GLN CA C 52.9 0.2 1 764 112 91 GLN N N 121.5 0.2 1 765 113 92 PRO C C 175.2 0.2 1 766 113 92 PRO CB C 30.4 0.2 1 767 114 93 VAL H H 8.26 0.05 1 768 114 93 VAL HA H 3.13 0.05 1 769 114 93 VAL HB H 1.15 0.05 1 770 114 93 VAL HG1 H 0.00 0.05 2 771 114 93 VAL HG2 H 0.40 0.05 2 772 114 93 VAL N N 127.2 0.2 1 773 115 94 PRO HA H 4.11 0.05 1 774 115 94 PRO C C 173.9 0.2 1 775 115 94 PRO CA C 62.7 0.2 1 776 115 94 PRO CB C 32.0 0.2 1 777 116 95 ARG H H 7.47 0.05 1 778 116 95 ARG HA H 4.90 0.05 1 779 116 95 ARG C C 175.9 0.2 1 780 116 95 ARG CA C 54.4 0.2 1 781 116 95 ARG CB C 33.8 0.2 1 782 116 95 ARG N N 118.3 0.2 1 783 117 96 PHE H H 8.88 0.05 1 784 117 96 PHE HA H 5.00 0.05 1 785 117 96 PHE HB2 H 2.67 0.05 2 786 117 96 PHE HD1 H 7.16 0.05 1 787 117 96 PHE HD2 H 7.16 0.05 1 788 117 96 PHE C C 175.5 0.2 1 789 117 96 PHE CA C 56.9 0.2 1 790 117 96 PHE CB C 45.9 0.2 1 791 117 96 PHE N N 116.7 0.2 1 792 118 97 ASP H H 9.08 0.05 1 793 118 97 ASP HA H 4.75 0.05 1 794 118 97 ASP C C 174.5 0.2 1 795 118 97 ASP CA C 53.9 0.2 1 796 118 97 ASP CB C 40.4 0.2 1 797 118 97 ASP N N 120.8 0.2 1 798 119 98 CYS H H 7.07 0.05 1 799 119 98 CYS HA H 4.59 0.05 1 800 119 98 CYS HB2 H 2.70 0.05 2 801 119 98 CYS HB3 H 2.95 0.05 2 802 119 98 CYS C C 176.4 0.2 1 803 119 98 CYS CA C 59.4 0.2 1 804 119 98 CYS N N 119.7 0.2 1 805 120 99 VAL H H 8.41 0.05 1 806 120 99 VAL HA H 3.20 0.05 1 807 120 99 VAL HB H 1.15 0.05 1 808 120 99 VAL HG1 H 0.43 0.05 2 809 120 99 VAL HG2 H 0.01 0.05 2 810 120 99 VAL C C 176.1 0.2 1 811 120 99 VAL CA C 65.5 0.2 1 812 120 99 VAL CB C 31.9 0.2 1 813 120 99 VAL CG1 C 22.2 0.2 2 814 120 99 VAL CG2 C 22.3 0.2 2 815 120 99 VAL N N 130.3 0.2 1 816 121 100 LEU H H 9.53 0.05 1 817 121 100 LEU HA H 3.87 0.05 1 818 121 100 LEU HB2 H 1.85 0.05 1 819 121 100 LEU HG H 1.39 0.05 1 820 121 100 LEU HD1 H 0.59 0.05 2 821 121 100 LEU HD2 H 0.70 0.05 2 822 121 100 LEU C C 179.3 0.2 1 823 121 100 LEU CA C 58.0 0.2 1 824 121 100 LEU CB C 40.6 0.2 1 825 121 100 LEU CD1 C 24.3 0.2 2 826 121 100 LEU CD2 C 25.5 0.2 2 827 121 100 LEU N N 126.3 0.2 1 828 122 101 LYS H H 7.06 0.05 1 829 122 101 LYS HA H 3.86 0.05 1 830 122 101 LYS C C 178.2 0.2 1 831 122 101 LYS CA C 59.8 0.2 1 832 122 101 LYS CB C 33.8 0.2 1 833 122 101 LYS N N 119.9 0.2 1 834 123 102 LEU H H 6.83 0.05 1 835 123 102 LEU HA H 2.25 0.05 1 836 123 102 LEU HB2 H 1.86 0.05 2 837 123 102 LEU HB3 H 1.96 0.05 2 838 123 102 LEU HG H 1.66 0.05 1 839 123 102 LEU HD1 H 0.98 0.05 2 840 123 102 LEU HD2 H 0.59 0.05 2 841 123 102 LEU C C 177.2 0.2 1 842 123 102 LEU CA C 58.6 0.2 1 843 123 102 LEU CB C 44.8 0.2 1 844 123 102 LEU CG C 28.3 0.2 1 845 123 102 LEU CD1 C 28.7 0.2 1 846 123 102 LEU CD2 C 24.3 0.2 1 847 123 102 LEU N N 121.1 0.2 1 848 124 103 VAL H H 7.76 0.05 1 849 124 103 VAL HA H 3.00 0.05 1 850 124 103 VAL HB H 1.96 0.05 1 851 124 103 VAL HG1 H 0.61 0.05 2 852 124 103 VAL HG2 H 0.84 0.05 2 853 124 103 VAL C C 177.5 0.2 1 854 124 103 VAL CA C 67.7 0.2 1 855 124 103 VAL CB C 31.6 0.2 1 856 124 103 VAL CG1 C 22.4 0.2 2 857 124 103 VAL CG2 C 23.1 0.2 2 858 124 103 VAL N N 118.1 0.2 1 859 125 104 HIS H H 8.05 0.05 1 860 125 104 HIS HA H 3.94 0.05 1 861 125 104 HIS C C 177.2 0.2 1 862 125 104 HIS CA C 59.4 0.2 1 863 125 104 HIS CB C 30.2 0.2 1 864 125 104 HIS N N 114.7 0.2 1 865 126 105 HIS H H 7.65 0.05 1 866 126 105 HIS HA H 3.94 0.05 1 867 126 105 HIS HB2 H 2.89 0.05 2 868 126 105 HIS HB3 H 2.73 0.05 2 869 126 105 HIS HD2 H 7.42 0.05 1 870 126 105 HIS HE1 H 7.97 0.05 1 871 126 105 HIS C C 175.7 0.2 1 872 126 105 HIS CA C 60.4 0.2 1 873 126 105 HIS CB C 29.9 0.2 1 874 126 105 HIS N N 118.8 0.2 1 875 127 106 TYR H H 7.03 0.05 1 876 127 106 TYR HA H 3.95 0.05 1 877 127 106 TYR HD1 H 6.86 0.05 1 878 127 106 TYR HD2 H 6.86 0.05 1 879 127 106 TYR HE1 H 6.24 0.05 1 880 127 106 TYR HE2 H 6.24 0.05 1 881 127 106 TYR C C 175.3 0.2 1 882 127 106 TYR CA C 59.8 0.2 1 883 127 106 TYR CB C 39.2 0.2 1 884 127 106 TYR N N 112.9 0.2 1 885 128 107 MET H H 7.24 0.05 1 886 128 107 MET HA H 4.70 0.05 1 887 128 107 MET HB2 H 2.22 0.05 2 888 128 107 MET HB3 H 1.76 0.05 2 889 128 107 MET CA C 55.6 0.2 1 890 128 107 MET N N 122.0 0.2 1 891 131 110 PRO HA H 4.32 0.05 1 892 131 110 PRO C C 177.5 0.2 1 893 131 110 PRO CA C 64.0 0.2 1 894 131 110 PRO CB C 32.4 0.2 1 895 132 111 GLY H H 8.51 0.05 1 896 132 111 GLY HA2 H 4.31 0.05 1 897 132 111 GLY HA3 H 4.31 0.05 1 898 132 111 GLY C C 174.1 0.2 1 899 132 111 GLY CA C 45.5 0.2 1 900 132 111 GLY N N 109.7 0.2 1 901 134 113 PRO HA H 4.36 0.05 1 902 134 113 PRO C C 176.6 0.2 1 903 134 113 PRO CA C 63.7 0.2 1 904 134 113 PRO CB C 32.5 0.2 1 905 135 114 SER H H 8.32 0.05 1 906 135 114 SER HA H 4.31 0.05 1 907 135 114 SER HB2 H 3.72 0.05 1 908 135 114 SER HB3 H 3.72 0.05 1 909 135 114 SER C C 174.0 0.2 1 910 135 114 SER CA C 58.7 0.2 1 911 135 114 SER CB C 63.9 0.2 1 912 135 114 SER N N 115.8 0.2 1 913 136 115 PHE H H 8.07 0.05 1 914 136 115 PHE HA H 4.62 0.05 1 915 136 115 PHE HB2 H 2.99 0.05 2 916 136 115 PHE HB3 H 3.09 0.05 2 917 136 115 PHE C C 175.1 0.2 1 918 136 115 PHE CA C 58.0 0.2 1 919 136 115 PHE CB C 40.0 0.2 1 920 136 115 PHE N N 121.3 0.2 1 921 137 116 SER HA H 3.71 0.05 1 922 137 116 SER C C 173.3 0.2 1 923 137 116 SER CA C 58.0 0.2 1 924 137 116 SER CB C 64.3 0.2 1 925 137 116 SER N N 117.4 0.2 1 926 138 117 LEU H H 8.15 0.05 1 927 138 117 LEU HA H 4.38 0.05 1 928 138 117 LEU CA C 53.1 0.2 1 929 138 117 LEU N N 125.1 0.2 1 930 140 119 PRO C C 176.9 0.2 1 931 140 119 PRO CA C 63.4 0.2 1 932 140 119 PRO CB C 32.5 0.2 1 933 141 120 THR HA H 4.45 0.05 1 934 141 120 THR CA C 62.1 0.2 1 935 141 120 THR N N 114.0 0.2 1 936 141 120 THR H H 8.14 0.05 1 937 141 120 THR HB H 4.11 0.05 1 938 141 120 THR HG2 H 1.14 0.05 1 939 141 120 THR C C 174.3 0.2 1 940 141 120 THR CB C 70.2 0.2 1 941 142 121 GLU H H 8.25 0.05 1 942 142 121 GLU HA H 4.22 0.05 1 943 142 121 GLU CA C 54.5 0.2 1 944 142 121 GLU CB C 32.5 0.2 1 945 142 121 GLU N N 124.0 0.2 1 946 143 122 PRO C C 176.8 0.2 1 947 143 122 PRO CA C 63.8 0.2 1 948 143 122 PRO CB C 32.6 0.2 1 949 144 123 SER H H 8.42 0.05 1 950 144 123 SER HA H 4.43 0.05 1 951 144 123 SER C C 174.6 0.2 1 952 144 123 SER CA C 58.4 0.2 1 953 144 123 SER CB C 64.2 0.2 1 954 144 123 SER N N 115.8 0.2 1 955 145 124 SER H H 8.33 0.05 1 956 145 124 SER HA H 4.41 0.05 1 957 145 124 SER C C 174.2 0.2 1 958 145 124 SER CA C 58.7 0.2 1 959 145 124 SER CB C 62.2 0.2 1 960 145 124 SER N N 117.9 0.2 1 961 146 125 GLU H H 8.35 0.05 1 962 146 125 GLU HA H 4.25 0.05 1 963 146 125 GLU C C 173.4 0.2 1 964 146 125 GLU CA C 56.8 0.2 1 965 146 125 GLU CB C 30.6 0.2 1 966 146 125 GLU N N 122.2 0.2 1 967 147 126 VAL H H 8.10 0.05 1 968 147 126 VAL HA H 4.25 0.05 1 969 147 126 VAL HB H 2.00 0.05 1 970 147 126 VAL HG1 H 0.88 0.05 1 971 147 126 VAL HG2 H 0.88 0.05 1 972 147 126 VAL CA C 60.1 0.2 1 973 147 126 VAL CB C 32.5 0.2 1 974 147 126 VAL N N 122.4 0.2 1 975 148 127 PRO C C 176.6 0.2 1 976 148 127 PRO CA C 63.4 0.2 1 977 148 127 PRO CB C 32.6 0.2 1 978 149 128 GLU H H 8.42 0.05 1 979 149 128 GLU HA H 4.35 0.05 1 980 149 128 GLU HB2 H 2.30 0.05 1 981 149 128 GLU HB3 H 2.30 0.05 1 982 149 128 GLU C C 176.1 0.2 1 983 149 128 GLU CA C 56.9 0.2 1 984 149 128 GLU CB C 30.6 0.2 1 985 149 128 GLU N N 120.8 0.2 1 986 150 129 GLN H H 8.30 0.05 1 987 150 129 GLN HA H 4.13 0.05 1 988 150 129 GLN CA C 53.6 0.2 1 989 150 129 GLN N N 122.2 0.2 1 990 152 131 PRO C C 176.6 0.2 1 991 152 131 PRO CA C 63.2 0.2 1 992 152 131 PRO CB C 32.3 0.2 1 993 153 132 ALA H H 8.36 0.05 1 994 153 132 ALA HA H 4.35 0.05 1 995 153 132 ALA HB H 1.34 0.05 1 996 153 132 ALA C C 177.7 0.2 1 997 153 132 ALA CA C 52.9 0.2 1 998 153 132 ALA CB C 19.3 0.2 1 999 153 132 ALA N N 123.8 0.2 1 1000 154 133 GLN H H 8.22 0.05 1 1001 154 133 GLN HA H 4.19 0.05 1 1002 154 133 GLN HB2 H 1.90 0.05 2 1003 154 133 GLN HB3 H 2.00 0.05 2 1004 154 133 GLN C C 175.2 0.2 1 1005 154 133 GLN CA C 55.7 0.2 1 1006 154 133 GLN CB C 30.1 0.2 1 1007 154 133 GLN N N 118.8 0.2 1 1008 155 134 ALA HA H 4.25 0.05 1 1009 155 134 ALA HB H 1.27 0.05 1 1010 155 134 ALA C C 177.2 0.2 1 1011 155 134 ALA CA C 52.4 0.2 1 1012 155 134 ALA CB C 19.6 0.2 1 1013 155 134 ALA N N 125.4 0.2 1 1014 156 135 LEU H H 8.25 0.05 1 1015 156 135 LEU HA H 4.27 0.05 1 1016 156 135 LEU CA C 53.4 0.2 1 1017 156 135 LEU N N 123.1 0.2 1 1018 157 136 PRO C C 177.5 0.2 1 1019 157 136 PRO CA C 63.8 0.2 1 1020 157 136 PRO CB C 32.3 0.2 1 1021 158 137 GLY H H 8.54 0.05 1 1022 158 137 GLY HA2 H 4.35 0.05 1 1023 158 137 GLY HA3 H 4.35 0.05 1 1024 158 137 GLY C C 174.1 0.2 1 1025 158 137 GLY CA C 45.7 0.2 1 1026 158 137 GLY N N 109.9 0.2 1 1027 159 138 SER H H 8.05 0.05 1 1028 159 138 SER HA H 4.46 0.05 1 1029 159 138 SER C C 174.2 0.2 1 1030 159 138 SER CA C 58.6 0.2 1 1031 159 138 SER CB C 64.1 0.2 1 1032 159 138 SER N N 115.4 0.2 1 1033 160 139 THR HA H 4.18 0.05 1 1034 160 139 THR CA C 60.2 0.2 1 1035 160 139 THR N N 118.3 0.2 1 1036 161 140 PRO CA C 63.4 0.2 1 1037 161 140 PRO CB C 32.5 0.2 1 1038 162 141 LYS H H 8.43 0.05 1 1039 162 141 LYS C C 176.0 0.2 1 1040 162 141 LYS CA C 56.6 0.2 1 1041 162 141 LYS CB C 33.2 0.2 1 1042 162 141 LYS N N 122.2 0.2 1 1043 163 142 ARG H H 8.17 0.05 1 1044 163 142 ARG HA H 4.17 0.05 1 1045 163 142 ARG C C 174.4 0.2 1 1046 163 142 ARG CA C 55.6 0.2 1 1047 163 142 ARG CB C 31.3 0.2 1 1048 163 142 ARG N N 122.2 0.2 1 1049 164 143 ALA H H 7.83 0.05 1 1050 164 143 ALA HA H 4.14 0.05 1 1051 164 143 ALA HB H 1.07 0.05 1 1052 164 143 ALA C C 174.8 0.2 1 1053 164 143 ALA CA C 51.7 0.2 1 1054 164 143 ALA CB C 20.8 0.2 1 1055 164 143 ALA N N 125.6 0.2 1 1056 165 144 TYR H H 7.86 0.05 1 1057 165 144 TYR HA H 5.44 0.05 1 1058 165 144 TYR HB2 H 2.88 0.05 2 1059 165 144 TYR HB3 H 2.69 0.05 2 1060 165 144 TYR HD1 H 7.07 0.05 1 1061 165 144 TYR HD2 H 7.07 0.05 1 1062 165 144 TYR HE1 H 6.71 0.05 1 1063 165 144 TYR HE2 H 6.71 0.05 1 1064 165 144 TYR C C 175.4 0.2 1 1065 165 144 TYR CA C 54.7 0.2 1 1066 165 144 TYR CB C 42.6 0.2 1 1067 165 144 TYR N N 119.9 0.2 1 1068 166 145 TYR H H 8.33 0.05 1 1069 166 145 TYR HA H 5.22 0.05 1 1070 166 145 TYR HB2 H 2.42 0.05 2 1071 166 145 TYR HB3 H 2.72 0.05 2 1072 166 145 TYR HD1 H 6.57 0.05 1 1073 166 145 TYR HD2 H 6.57 0.05 1 1074 166 145 TYR HE1 H 6.53 0.05 1 1075 166 145 TYR HE2 H 6.53 0.05 1 1076 166 145 TYR C C 173.3 0.2 1 1077 166 145 TYR CA C 56.4 0.2 1 1078 166 145 TYR CB C 42.5 0.2 1 1079 166 145 TYR N N 119.0 0.2 1 1080 167 146 ILE H H 9.47 0.05 1 1081 167 146 ILE HA H 4.60 0.05 1 1082 167 146 ILE HB H 1.70 0.05 1 1083 167 146 ILE HG12 H 1.45 0.05 1 1084 167 146 ILE HG13 H 1.45 0.05 1 1085 167 146 ILE HG2 H 0.87 0.05 1 1086 167 146 ILE HD1 H 0.63 0.05 1 1087 167 146 ILE C C 174.9 0.2 1 1088 167 146 ILE CA C 60.6 0.2 1 1089 167 146 ILE CB C 41.8 0.2 1 1090 167 146 ILE CG2 C 18.5 0.2 1 1091 167 146 ILE CD1 C 14.6 0.2 1 1092 167 146 ILE N N 119.5 0.2 1 1093 168 147 TYR H H 9.37 0.05 1 1094 168 147 TYR HA H 5.28 0.05 1 1095 168 147 TYR HB2 H 2.96 0.05 2 1096 168 147 TYR HB3 H 2.74 0.05 2 1097 168 147 TYR HD1 H 6.56 0.05 1 1098 168 147 TYR HD2 H 6.56 0.05 1 1099 168 147 TYR HE1 H 6.86 0.05 1 1100 168 147 TYR HE2 H 6.86 0.05 1 1101 168 147 TYR C C 176.2 0.2 1 1102 168 147 TYR CA C 57.6 0.2 1 1103 168 147 TYR CB C 39.4 0.2 1 1104 168 147 TYR N N 127.2 0.2 1 1105 169 148 SER H H 8.61 0.05 1 1106 169 148 SER HA H 4.63 0.05 1 1107 169 148 SER HB2 H 3.61 0.05 2 1108 169 148 SER HB3 H 3.48 0.05 2 1109 169 148 SER CA C 57.3 0.2 1 1110 169 148 SER N N 119.0 0.2 1 1111 170 149 GLY C C 174.9 0.2 1 1112 171 150 GLY H H 8.28 0.05 1 1113 171 150 GLY HA2 H 4.07 0.05 2 1114 171 150 GLY HA3 H 3.72 0.05 2 1115 171 150 GLY C C 173.3 0.2 1 1116 171 150 GLY CA C 45.3 0.2 1 1117 171 150 GLY N N 108.1 0.2 1 1118 172 151 GLU H H 7.71 0.05 1 1119 172 151 GLU HA H 4.42 0.05 1 1120 172 151 GLU HB2 H 2.20 0.05 4 1121 172 151 GLU HB3 H 2.20 0.05 4 1122 172 151 GLU HG2 H 2.20 0.05 4 1123 172 151 GLU HG3 H 2.20 0.05 4 1124 172 151 GLU C C 174.2 0.2 1 1125 172 151 GLU CA C 55.3 0.2 1 1126 172 151 GLU CB C 32.5 0.2 1 1127 172 151 GLU N N 120.4 0.2 1 1128 173 152 LYS H H 8.46 0.05 1 1129 173 152 LYS HA H 4.31 0.05 1 1130 173 152 LYS HB2 H 1.92 0.05 1 1131 173 152 LYS HB3 H 1.92 0.05 1 1132 173 152 LYS C C 175.5 0.2 1 1133 173 152 LYS CA C 55.8 0.2 1 1134 173 152 LYS CB C 33.0 0.2 1 1135 173 152 LYS N N 123.6 0.2 1 1136 174 153 ILE H H 9.26 0.05 1 1137 174 153 ILE HA H 4.41 0.05 1 1138 174 153 ILE HB H 1.92 0.05 1 1139 174 153 ILE HG12 H 1.48 0.05 1 1140 174 153 ILE HG13 H 1.48 0.05 1 1141 174 153 ILE HG2 H 0.92 0.05 1 1142 174 153 ILE HD1 H 0.77 0.05 1 1143 174 153 ILE CA C 58.3 0.2 1 1144 174 153 ILE CG2 C 17.1 0.2 1 1145 174 153 ILE CD1 C 14.7 0.2 1 1146 174 153 ILE N N 127.0 0.2 1 1147 175 154 PRO C C 175.5 0.2 1 1148 175 154 PRO CA C 63.7 0.2 1 1149 175 154 PRO CB C 32.8 0.2 1 1150 176 155 LEU H H 8.13 0.05 1 1151 176 155 LEU HA H 4.28 0.05 1 1152 176 155 LEU HG H 1.14 0.05 1 1153 176 155 LEU HD1 H 0.42 0.05 2 1154 176 155 LEU HD2 H 0.48 0.05 2 1155 176 155 LEU C C 174.5 0.2 1 1156 176 155 LEU CA C 54.2 0.2 1 1157 176 155 LEU CB C 42.1 0.2 1 1158 176 155 LEU CG C 28.1 0.2 1 1159 176 155 LEU CD1 C 26.7 0.2 2 1160 176 155 LEU CD2 C 23.7 0.2 2 1161 176 155 LEU N N 125.3 0.2 1 1162 177 156 VAL H H 8.15 0.05 1 1163 177 156 VAL HA H 4.17 0.05 1 1164 177 156 VAL HB H 1.87 0.05 1 1165 177 156 VAL HG1 H 0.73 0.05 2 1166 177 156 VAL HG2 H 0.79 0.05 2 1167 177 156 VAL C C 173.9 0.2 1 1168 177 156 VAL CA C 61.9 0.2 1 1169 177 156 VAL CB C 34.6 0.2 1 1170 177 156 VAL CG1 C 20.9 0.2 2 1171 177 156 VAL CG2 C 21.0 0.2 2 1172 177 156 VAL N N 129.4 0.2 1 1173 178 157 LEU H H 8.40 0.05 1 1174 178 157 LEU HA H 4.34 0.05 1 1175 178 157 LEU HG H 0.98 0.05 1 1176 178 157 LEU HD1 H 0.04 0.05 2 1177 178 157 LEU HD2 H 0.16 0.05 2 1178 178 157 LEU C C 174.2 0.2 1 1179 178 157 LEU CA C 53.1 0.2 1 1180 178 157 LEU CB C 41.3 0.2 1 1181 178 157 LEU CG C 27.3 0.2 1 1182 178 157 LEU CD1 C 24.4 0.2 2 1183 178 157 LEU CD2 C 25.9 0.2 2 1184 178 157 LEU N N 128.9 0.2 1 1185 179 158 SER H H 8.76 0.05 1 1186 179 158 SER HA H 4.62 0.05 1 1187 179 158 SER C C 175.4 0.2 1 1188 179 158 SER CA C 59.0 0.2 1 1189 179 158 SER CB C 65.6 0.2 1 1190 179 158 SER N N 113.8 0.2 1 1191 180 159 ARG H H 7.74 0.05 1 1192 180 159 ARG HA H 5.64 0.05 1 1193 180 159 ARG HB2 H 1.65 0.05 2 1194 180 159 ARG HB3 H 1.54 0.05 2 1195 180 159 ARG CA C 53.4 0.2 1 1196 180 159 ARG N N 121.8 0.2 1 1197 181 160 PRO HA H 3.09 0.05 1 1198 181 160 PRO C C 176.8 0.2 1 1199 181 160 PRO CA C 61.6 0.2 1 1200 181 160 PRO CB C 31.9 0.2 1 1201 182 161 LEU H H 8.54 0.05 1 1202 182 161 LEU HA H 4.31 0.05 1 1203 182 161 LEU HB2 H 1.73 0.05 2 1204 182 161 LEU HB3 H 1.77 0.05 2 1205 182 161 LEU HG H 1.52 0.05 1 1206 182 161 LEU HD1 H 0.82 0.05 2 1207 182 161 LEU HD2 H 0.31 0.05 2 1208 182 161 LEU C C 176.5 0.2 1 1209 182 161 LEU CA C 54.3 0.2 1 1210 182 161 LEU CB C 42.6 0.2 1 1211 182 161 LEU CG C 27.0 0.2 1 1212 182 161 LEU CD1 C 24.0 0.2 2 1213 182 161 LEU CD2 C 27.0 0.2 2 1214 182 161 LEU N N 126.3 0.2 1 1215 183 162 SER H H 8.42 0.05 1 1216 183 162 SER HA H 4.41 0.05 1 1217 183 162 SER C C 176.0 0.2 1 1218 183 162 SER CA C 58.5 0.2 1 1219 183 162 SER CB C 64.3 0.2 1 1220 183 162 SER N N 122.3 0.2 1 1221 184 163 SER H H 8.70 0.05 1 1222 184 163 SER HA H 4.42 0.05 1 1223 184 163 SER C C 174.8 0.2 1 1224 184 163 SER CA C 57.7 0.2 1 1225 184 163 SER CB C 63.2 0.2 1 1226 184 163 SER N N 120.4 0.2 1 1227 185 164 ASN H H 8.01 0.05 1 1228 185 164 ASN C C 175.4 0.2 1 1229 185 164 ASN CA C 53.9 0.2 1 1230 185 164 ASN CB C 38.6 0.2 1 1231 185 164 ASN N N 120.4 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 40 '41,42,43' '1121,1122,1123,1124' stop_ save_