data_15972 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the PDZ of MAST205 in complex with the C-terminal tail from the rabies virus glycoprotein ; _BMRB_accession_number 15972 _BMRB_flat_file_name bmr15972.str _Entry_type original _Submission_date 2008-10-03 _Accession_date 2008-10-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wolff Nicolas . . 2 Terrien Elouan . . 3 Simenel Catherine . . 4 Lafon Monique . . 5 Delepierre Muriel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 523 "13C chemical shifts" 402 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-21 update BMRB 'added PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2009-04-15 update BMRB 'delete the HG1 values of THR' 2009-01-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignments of the PDZ of microtubule-associated serine/threonine kinase 205 (MAST205) in complex with the C-terminal motif from the rabies virus glycoprotein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636944 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Terrien Elouan . . 2 Simenel Catherine . . 3 Prehaud Christophe . . 4 Buc Henri . . 5 Delepierre Muriel . . 6 Lafon Monique . . 7 Wolff Nicolas . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 45 _Page_last 48 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mast205 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $Mast205 stop_ _System_molecular_weight 10435.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'in complex with peptide' save_ ######################## # Monomeric polymers # ######################## save_Mast205 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mast205 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GGSMRPPIIIHRAGKKYGFT LRAIRVYMGDSDVYTVHHMV WHVEDGGPASEAGLRQGDLI THVNGEPVHGLVHTEVVELI LKSGNKVAISTTPLEN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 SER 4 MET 5 ARG 6 PRO 7 PRO 8 ILE 9 ILE 10 ILE 11 HIS 12 ARG 13 ALA 14 GLY 15 LYS 16 LYS 17 TYR 18 GLY 19 PHE 20 THR 21 LEU 22 ARG 23 ALA 24 ILE 25 ARG 26 VAL 27 TYR 28 MET 29 GLY 30 ASP 31 SER 32 ASP 33 VAL 34 TYR 35 THR 36 VAL 37 HIS 38 HIS 39 MET 40 VAL 41 TRP 42 HIS 43 VAL 44 GLU 45 ASP 46 GLY 47 GLY 48 PRO 49 ALA 50 SER 51 GLU 52 ALA 53 GLY 54 LEU 55 ARG 56 GLN 57 GLY 58 ASP 59 LEU 60 ILE 61 THR 62 HIS 63 VAL 64 ASN 65 GLY 66 GLU 67 PRO 68 VAL 69 HIS 70 GLY 71 LEU 72 VAL 73 HIS 74 THR 75 GLU 76 VAL 77 VAL 78 GLU 79 LEU 80 ILE 81 LEU 82 LYS 83 SER 84 GLY 85 ASN 86 LYS 87 VAL 88 ALA 89 ILE 90 SER 91 THR 92 THR 93 PRO 94 LEU 95 GLU 96 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 16967 MAST2-PDZ 100.00 96 100.00 100.00 6.65e-62 PDB 2KQF "Solution Structure Of Mast205-Pdz Complexed With The C-Terminus Of A Rabies Virus G Protein" 100.00 96 100.00 100.00 6.65e-62 PDB 2KYL "Solution Structure Of Mast2-Pdz Complexed With The C-Terminus Of Pten" 100.00 96 100.00 100.00 6.65e-62 DBJ BAA34527 "KIAA0807 protein [Homo sapiens]" 98.96 1329 100.00 100.00 5.52e-56 DBJ BAB40778 "MAST205 [Homo sapiens]" 98.96 1734 100.00 100.00 3.70e-56 EMBL CAD38775 "hypothetical protein [Homo sapiens]" 98.96 966 100.00 100.00 1.97e-55 GB AAH65499 "Microtubule associated serine/threonine kinase 2 [Homo sapiens]" 98.96 1797 100.00 100.00 2.69e-56 GB EAX06948 "microtubule associated serine/threonine kinase 2, isoform CRA_a [Homo sapiens]" 98.96 1797 100.00 100.00 2.69e-56 GB EAX06949 "microtubule associated serine/threonine kinase 2, isoform CRA_b [Homo sapiens]" 98.96 1798 100.00 100.00 2.69e-56 GB EFB27522 "hypothetical protein PANDA_008139, partial [Ailuropoda melanoleuca]" 97.92 1629 97.87 100.00 8.93e-55 GB EHB01606 "Microtubule-associated serine/threonine-protein kinase 2, partial [Heterocephalus glaber]" 98.96 1642 97.89 98.95 6.94e-55 REF NP_055927 "microtubule-associated serine/threonine-protein kinase 2 [Homo sapiens]" 98.96 1798 100.00 100.00 2.69e-56 REF XP_001105315 "PREDICTED: microtubule-associated serine/threonine-protein kinase 2 isoform 9 [Macaca mulatta]" 98.96 1794 98.95 100.00 9.95e-56 REF XP_002810932 "PREDICTED: LOW QUALITY PROTEIN: microtubule-associated serine/threonine-protein kinase 2 [Pongo abelii]" 98.96 1798 100.00 100.00 2.72e-56 REF XP_004025774 "PREDICTED: microtubule-associated serine/threonine-protein kinase 2, partial [Gorilla gorilla gorilla]" 98.96 1607 100.00 100.00 3.11e-56 REF XP_004285802 "PREDICTED: microtubule-associated serine/threonine-protein kinase 2 isoform X1 [Orcinus orca]" 97.92 1802 97.87 98.94 3.12e-54 SP Q6P0Q8 "RecName: Full=Microtubule-associated serine/threonine-protein kinase 2" 98.96 1798 100.00 100.00 2.69e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Mast205 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Mast205 'recombinant technology' . Escherichia coli . PDEST15 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 'Tris; NaCl' 800 uM '[U-100% 13C; U-100% 15N]' $Mast205 800 uM 'natural abundance' H2O 88 % 'natural abundance' D2O 12 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 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' 150 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 'subunit 1' _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 2 2 GLY H H 9.180 0.01 1 2 2 2 GLY HA2 H 3.975 0.01 1 3 2 2 GLY HA3 H 3.975 0.01 1 4 2 2 GLY C C 176.032 0.3 1 5 2 2 GLY CA C 45.112 0.3 1 6 2 2 GLY N N 126.000 0.3 1 7 3 3 SER H H 8.302 0.01 1 8 3 3 SER HA H 4.389 0.01 1 9 3 3 SER HB2 H 3.782 0.01 1 10 3 3 SER HB3 H 3.782 0.01 1 11 3 3 SER C C 175.605 0.3 1 12 3 3 SER CA C 58.208 0.3 1 13 3 3 SER CB C 63.936 0.3 1 14 3 3 SER N N 115.742 0.3 1 15 4 4 MET H H 8.347 0.01 1 16 4 4 MET HA H 4.301 0.01 1 17 4 4 MET HB2 H 2.258 0.01 2 18 4 4 MET HB3 H 2.340 0.01 2 19 4 4 MET HG2 H 1.728 0.01 2 20 4 4 MET HG3 H 1.866 0.01 2 21 4 4 MET C C 175.935 0.3 1 22 4 4 MET CA C 55.616 0.3 1 23 4 4 MET CB C 33.526 0.3 1 24 4 4 MET CG C 31.527 0.3 1 25 4 4 MET N N 122.515 0.3 1 26 5 5 ARG H H 8.470 0.01 1 27 5 5 ARG HA H 4.550 0.01 1 28 5 5 ARG HB2 H 1.777 0.01 2 29 5 5 ARG HB3 H 1.828 0.01 2 30 5 5 ARG HD2 H 3.273 0.01 1 31 5 5 ARG HD3 H 3.273 0.01 1 32 5 5 ARG HG2 H 1.742 0.01 2 33 5 5 ARG HG3 H 1.678 0.01 2 34 5 5 ARG CA C 54.408 0.3 1 35 5 5 ARG CB C 29.979 0.3 1 36 5 5 ARG CD C 43.650 0.3 1 37 5 5 ARG CG C 27.526 0.3 1 38 5 5 ARG N N 125.398 0.3 1 39 6 6 PRO HA H 4.599 0.01 1 40 6 6 PRO HB2 H 1.833 0.01 2 41 6 6 PRO HB3 H 2.314 0.01 2 42 6 6 PRO HD2 H 3.560 0.01 2 43 6 6 PRO HD3 H 3.799 0.01 2 44 6 6 PRO HG2 H 1.961 0.01 2 45 6 6 PRO HG3 H 2.046 0.01 2 46 6 6 PRO CA C 61.117 0.3 1 47 6 6 PRO CB C 30.885 0.3 1 48 6 6 PRO CD C 50.368 0.3 1 49 6 6 PRO CG C 27.860 0.3 1 50 7 7 PRO HA H 4.399 0.01 1 51 7 7 PRO HB2 H 1.421 0.01 2 52 7 7 PRO HB3 H 1.923 0.01 2 53 7 7 PRO HD2 H 3.583 0.01 1 54 7 7 PRO HD3 H 3.583 0.01 1 55 7 7 PRO HG2 H 1.860 0.01 1 56 7 7 PRO HG3 H 1.860 0.01 1 57 7 7 PRO C C 176.037 0.3 1 58 7 7 PRO CA C 62.647 0.3 1 59 7 7 PRO CB C 32.253 0.3 1 60 7 7 PRO CD C 50.499 0.3 1 61 7 7 PRO CG C 26.647 0.3 1 62 8 8 ILE H H 8.742 0.01 1 63 8 8 ILE HA H 4.079 0.01 1 64 8 8 ILE HB H 1.801 0.01 1 65 8 8 ILE HD1 H 0.623 0.01 1 66 8 8 ILE HG12 H 1.216 0.01 2 67 8 8 ILE HG13 H 1.410 0.01 2 68 8 8 ILE HG2 H 0.623 0.01 1 69 8 8 ILE C C 175.151 0.3 1 70 8 8 ILE CA C 60.209 0.3 1 71 8 8 ILE CB C 38.491 0.3 1 72 8 8 ILE CD1 C 12.804 0.3 1 73 8 8 ILE CG1 C 27.261 0.3 1 74 8 8 ILE CG2 C 18.340 0.3 1 75 8 8 ILE N N 121.924 0.3 1 76 9 9 ILE H H 8.451 0.01 1 77 9 9 ILE HA H 4.697 0.01 1 78 9 9 ILE HB H 1.800 0.01 1 79 9 9 ILE HD1 H 0.706 0.01 1 80 9 9 ILE HG12 H 1.060 0.01 2 81 9 9 ILE HG13 H 1.383 0.01 2 82 9 9 ILE HG2 H 0.574 0.01 1 83 9 9 ILE C C 175.179 0.3 1 84 9 9 ILE CA C 59.812 0.3 1 85 9 9 ILE CB C 37.280 0.3 1 86 9 9 ILE CD1 C 12.067 0.3 1 87 9 9 ILE CG1 C 27.575 0.3 1 88 9 9 ILE CG2 C 17.610 0.3 1 89 9 9 ILE N N 128.215 0.3 1 90 10 10 ILE H H 8.805 0.01 1 91 10 10 ILE HA H 4.281 0.01 1 92 10 10 ILE HB H 1.508 0.01 1 93 10 10 ILE HD1 H 0.421 0.01 1 94 10 10 ILE HG12 H 0.537 0.01 1 95 10 10 ILE HG13 H 0.537 0.01 1 96 10 10 ILE HG2 H 0.946 0.01 1 97 10 10 ILE C C 174.732 0.3 1 98 10 10 ILE CA C 60.280 0.3 1 99 10 10 ILE CB C 39.347 0.3 1 100 10 10 ILE CD1 C 14.522 0.3 1 101 10 10 ILE CG1 C 27.169 0.3 1 102 10 10 ILE CG2 C 20.808 0.3 1 103 10 10 ILE N N 125.840 0.3 1 104 11 11 HIS H H 8.630 0.01 1 105 11 11 HIS HA H 5.121 0.01 1 106 11 11 HIS HB2 H 2.968 0.01 2 107 11 11 HIS HB3 H 3.080 0.01 2 108 11 11 HIS HD2 H 6.937 0.01 1 109 11 11 HIS C C 175.183 0.3 1 110 11 11 HIS CA C 55.314 0.3 1 111 11 11 HIS CB C 31.838 0.3 1 112 11 11 HIS CD2 C 119.930 0.3 1 113 11 11 HIS N N 126.321 0.3 1 114 12 12 ARG H H 8.467 0.01 1 115 12 12 ARG HA H 3.898 0.01 1 116 12 12 ARG HB2 H 1.177 0.01 2 117 12 12 ARG HB3 H 1.266 0.01 2 118 12 12 ARG HD2 H 2.071 0.01 2 119 12 12 ARG HD3 H 2.573 0.01 2 120 12 12 ARG HG2 H 0.752 0.01 1 121 12 12 ARG HG3 H 0.796 0.01 1 122 12 12 ARG C C 175.261 0.3 1 123 12 12 ARG CA C 56.247 0.3 1 124 12 12 ARG CB C 31.361 0.3 1 125 12 12 ARG CD C 43.431 0.3 1 126 12 12 ARG CG C 26.404 0.3 1 127 12 12 ARG N N 122.852 0.3 1 128 13 13 ALA H H 8.278 0.01 1 129 13 13 ALA HA H 4.500 0.01 1 130 13 13 ALA HB H 1.324 0.01 1 131 13 13 ALA CA C 51.932 0.3 1 132 13 13 ALA CB C 19.446 0.3 1 133 13 13 ALA N N 126.598 0.3 1 134 14 14 GLY H H 8.382 0.01 1 135 14 14 GLY HA2 H 4.790 0.01 1 136 14 14 GLY HA3 H 4.713 0.01 1 137 14 14 GLY CA C 45.120 0.3 1 138 14 14 GLY N N 111.121 0.3 1 139 15 15 LYS HA H 3.976 0.01 1 140 15 15 LYS HB2 H 1.769 0.01 2 141 15 15 LYS HB3 H 1.885 0.01 2 142 15 15 LYS HD2 H 1.603 0.01 1 143 15 15 LYS HD3 H 1.603 0.01 1 144 15 15 LYS HE2 H 2.932 0.01 1 145 15 15 LYS HE3 H 2.932 0.01 1 146 15 15 LYS HG2 H 1.366 0.01 1 147 15 15 LYS HG3 H 1.366 0.01 1 148 15 15 LYS C C 176.393 0.3 1 149 15 15 LYS CA C 57.060 0.3 1 150 15 15 LYS CB C 33.154 0.3 1 151 15 15 LYS CD C 28.871 0.3 1 152 15 15 LYS CE C 42.396 0.3 1 153 15 15 LYS CG C 25.019 0.3 1 154 16 16 LYS H H 7.569 0.01 1 155 16 16 LYS HA H 4.585 0.01 1 156 16 16 LYS HB2 H 1.766 0.01 2 157 16 16 LYS HB3 H 1.932 0.01 2 158 16 16 LYS HD2 H 1.478 0.01 2 159 16 16 LYS HD3 H 1.932 0.01 2 160 16 16 LYS HE2 H 2.880 0.01 1 161 16 16 LYS HE3 H 2.880 0.01 1 162 16 16 LYS HG2 H 1.238 0.01 2 163 16 16 LYS HG3 H 1.375 0.01 2 164 16 16 LYS C C 175.994 0.3 1 165 16 16 LYS CA C 54.590 0.3 1 166 16 16 LYS CB C 34.999 0.3 1 167 16 16 LYS CD C 28.557 0.3 1 168 16 16 LYS CE C 42.288 0.3 1 169 16 16 LYS CG C 24.175 0.3 1 170 16 16 LYS N N 116.800 0.3 1 171 17 17 TYR H H 11.509 0.01 1 172 17 17 TYR HA H 4.387 0.01 1 173 17 17 TYR HB2 H 2.690 0.01 2 174 17 17 TYR HB3 H 3.034 0.01 2 175 17 17 TYR HD1 H 6.904 0.01 3 176 17 17 TYR HD2 H 6.904 0.01 3 177 17 17 TYR HE1 H 6.577 0.01 3 178 17 17 TYR HE2 H 6.577 0.01 3 179 17 17 TYR C C 177.210 0.3 1 180 17 17 TYR CA C 60.519 0.3 1 181 17 17 TYR CB C 40.475 0.3 1 182 17 17 TYR CD1 C 131.970 0.3 3 183 17 17 TYR CD2 C 131.970 0.3 3 184 17 17 TYR CE1 C 118.534 0.3 3 185 17 17 TYR CE2 C 118.534 0.3 3 186 17 17 TYR N N 122.684 0.3 1 187 18 18 GLY H H 9.778 0.01 1 188 18 18 GLY HA2 H 4.244 0.01 1 189 18 18 GLY HA3 H 4.011 0.01 1 190 18 18 GLY C C 176.086 0.3 1 191 18 18 GLY CA C 47.006 0.3 1 192 18 18 GLY N N 108.119 0.3 1 193 19 19 PHE H H 8.095 0.01 1 194 19 19 PHE HA H 5.426 0.01 1 195 19 19 PHE HB2 H 2.817 0.01 2 196 19 19 PHE HB3 H 3.294 0.01 2 197 19 19 PHE HD1 H 6.828 0.01 3 198 19 19 PHE HD2 H 6.828 0.01 3 199 19 19 PHE HE1 H 6.726 0.01 3 200 19 19 PHE HE2 H 6.726 0.01 3 201 19 19 PHE HZ H 6.665 0.01 1 202 19 19 PHE C C 171.630 0.3 1 203 19 19 PHE CA C 56.835 0.3 1 204 19 19 PHE CB C 41.389 0.3 1 205 19 19 PHE CD1 C 132.642 0.3 3 206 19 19 PHE CD2 C 132.642 0.3 3 207 19 19 PHE CE1 C 129.283 0.3 3 208 19 19 PHE CE2 C 129.283 0.3 3 209 19 19 PHE CZ C 127.939 0.3 1 210 19 19 PHE N N 117.883 0.3 1 211 20 20 THR H H 9.260 0.01 1 212 20 20 THR HA H 5.043 0.01 1 213 20 20 THR HB H 4.208 0.01 1 214 20 20 THR HG2 H 1.190 0.01 1 215 20 20 THR C C 173.046 0.3 1 216 20 20 THR CA C 61.362 0.3 1 217 20 20 THR CB C 70.673 0.3 1 218 20 20 THR CG2 C 22.438 0.3 1 219 20 20 THR N N 116.653 0.3 1 220 21 21 LEU H H 8.965 0.01 1 221 21 21 LEU HA H 5.318 0.01 1 222 21 21 LEU HB2 H 1.365 0.01 2 223 21 21 LEU HB3 H 1.889 0.01 2 224 21 21 LEU HD1 H 0.948 0.01 1 225 21 21 LEU HD2 H 0.702 0.01 1 226 21 21 LEU HG H 1.799 0.01 1 227 21 21 LEU C C 174.696 0.3 1 228 21 21 LEU CA C 53.119 0.3 1 229 21 21 LEU CB C 46.476 0.3 1 230 21 21 LEU CD1 C 24.839 0.3 1 231 21 21 LEU CD2 C 26.854 0.3 1 232 21 21 LEU CG C 26.518 0.3 1 233 21 21 LEU N N 130.845 0.3 1 234 22 22 ARG H H 9.431 0.01 1 235 22 22 ARG HA H 5.215 0.01 1 236 22 22 ARG HB2 H 1.323 0.01 2 237 22 22 ARG HB3 H 1.482 0.01 2 238 22 22 ARG HD2 H 2.065 0.01 1 239 22 22 ARG HD3 H 2.065 0.01 1 240 22 22 ARG HG2 H 1.315 0.01 1 241 22 22 ARG HG3 H 1.315 0.01 1 242 22 22 ARG C C 175.448 0.3 1 243 22 22 ARG CA C 54.636 0.3 1 244 22 22 ARG CB C 36.210 0.3 1 245 22 22 ARG CD C 42.325 0.3 1 246 22 22 ARG CG C 27.203 0.3 1 247 22 22 ARG N N 125.915 0.3 1 248 23 23 ALA H H 8.425 0.01 1 249 23 23 ALA HA H 5.131 0.01 1 250 23 23 ALA HB H 1.338 0.01 1 251 23 23 ALA C C 176.452 0.3 1 252 23 23 ALA CA C 51.465 0.3 1 253 23 23 ALA CB C 19.751 0.3 1 254 23 23 ALA N N 128.962 0.3 1 255 24 24 ILE H H 8.913 0.01 1 256 24 24 ILE HA H 4.751 0.01 1 257 24 24 ILE HB H 1.884 0.01 1 258 24 24 ILE HD1 H 0.605 0.01 1 259 24 24 ILE HG12 H 1.323 0.01 1 260 24 24 ILE HG13 H 1.323 0.01 1 261 24 24 ILE HG2 H 0.821 0.01 1 262 24 24 ILE C C 174.426 0.3 1 263 24 24 ILE CA C 59.176 0.3 1 264 24 24 ILE CB C 41.536 0.3 1 265 24 24 ILE CD1 C 14.425 0.3 1 266 24 24 ILE CG1 C 24.889 0.3 1 267 24 24 ILE CG2 C 18.660 0.3 1 268 24 24 ILE N N 119.336 0.3 1 269 25 25 ARG H H 8.784 0.01 1 270 25 25 ARG HA H 4.732 0.01 1 271 25 25 ARG HB2 H 0.862 0.01 2 272 25 25 ARG HB3 H 1.482 0.01 2 273 25 25 ARG HD2 H 1.679 0.01 2 274 25 25 ARG HD3 H 2.300 0.01 2 275 25 25 ARG HH11 H 6.896 0.01 1 276 25 25 ARG HH12 H 7.596 0.01 1 277 25 25 ARG HH21 H 6.731 0.01 1 278 25 25 ARG HH22 H 7.452 0.01 1 279 25 25 ARG C C 175.343 0.3 1 280 25 25 ARG CA C 55.312 0.3 1 281 25 25 ARG CB C 32.449 0.3 1 282 25 25 ARG CD C 43.397 0.3 1 283 25 25 ARG CG C 27.242 0.3 1 284 25 25 ARG N N 121.997 0.3 1 285 25 25 ARG NH1 N 112.331 0.3 1 286 25 25 ARG NH2 N 112.614 0.3 1 287 26 26 VAL H H 8.827 0.01 1 288 26 26 VAL HA H 4.412 0.01 1 289 26 26 VAL HB H 1.911 0.01 1 290 26 26 VAL HG1 H 0.568 0.01 2 291 26 26 VAL HG2 H 0.782 0.01 2 292 26 26 VAL C C 175.937 0.3 1 293 26 26 VAL CA C 61.785 0.3 1 294 26 26 VAL CB C 33.399 0.3 1 295 26 26 VAL CG1 C 20.771 0.3 2 296 26 26 VAL CG2 C 20.771 0.3 2 297 26 26 VAL N N 123.337 0.3 1 298 27 27 TYR H H 8.886 0.01 1 299 27 27 TYR HA H 4.680 0.01 1 300 27 27 TYR HB2 H 2.880 0.01 2 301 27 27 TYR HB3 H 2.968 0.01 2 302 27 27 TYR HD1 H 6.983 0.01 3 303 27 27 TYR HD2 H 6.983 0.01 3 304 27 27 TYR HE1 H 6.570 0.01 3 305 27 27 TYR HE2 H 6.570 0.01 3 306 27 27 TYR C C 176.037 0.3 1 307 27 27 TYR CA C 58.343 0.3 1 308 27 27 TYR CB C 39.351 0.3 1 309 27 27 TYR CD1 C 133.985 0.3 3 310 27 27 TYR CD2 C 133.985 0.3 3 311 27 27 TYR CE1 C 117.862 0.3 3 312 27 27 TYR CE2 C 117.862 0.3 3 313 27 27 TYR N N 127.847 0.3 1 314 28 28 MET H H 8.750 0.01 1 315 28 28 MET HA H 4.589 0.01 1 316 28 28 MET HB2 H 2.037 0.01 2 317 28 28 MET HB3 H 1.907 0.01 2 318 28 28 MET HG2 H 2.440 0.01 2 319 28 28 MET HG3 H 2.531 0.01 2 320 28 28 MET C C 177.038 0.3 1 321 28 28 MET CA C 54.441 0.3 1 322 28 28 MET CB C 31.893 0.3 1 323 28 28 MET CG C 32.234 0.3 1 324 28 28 MET N N 122.236 0.3 1 325 29 29 GLY H H 8.527 0.01 1 326 29 29 GLY HA2 H 3.795 0.01 1 327 29 29 GLY HA3 H 3.860 0.01 1 328 29 29 GLY C C 175.183 0.3 1 329 29 29 GLY CA C 46.613 0.3 1 330 29 29 GLY N N 113.856 0.3 1 331 30 30 ASP H H 8.441 0.01 1 332 30 30 ASP HA H 4.660 0.01 1 333 30 30 ASP HB2 H 2.656 0.01 1 334 30 30 ASP HB3 H 2.656 0.01 1 335 30 30 ASP C C 176.031 0.3 1 336 30 30 ASP CA C 53.824 0.3 1 337 30 30 ASP CB C 40.605 0.3 1 338 30 30 ASP N N 122.913 0.3 1 339 31 31 SER H H 7.942 0.01 1 340 31 31 SER HA H 4.498 0.01 1 341 31 31 SER HB2 H 4.063 0.01 2 342 31 31 SER HB3 H 3.888 0.01 2 343 31 31 SER C C 173.531 0.3 1 344 31 31 SER CA C 58.318 0.3 1 345 31 31 SER CB C 65.185 0.3 1 346 31 31 SER N N 115.087 0.3 1 347 32 32 ASP H H 8.457 0.01 1 348 32 32 ASP HA H 4.778 0.01 1 349 32 32 ASP HB2 H 2.778 0.01 1 350 32 32 ASP HB3 H 2.778 0.01 1 351 32 32 ASP C C 175.851 0.3 1 352 32 32 ASP CA C 54.182 0.3 1 353 32 32 ASP CB C 40.785 0.3 1 354 32 32 ASP N N 119.314 0.3 1 355 33 33 VAL H H 7.963 0.01 1 356 33 33 VAL HA H 4.022 0.01 1 357 33 33 VAL HB H 1.935 0.01 1 358 33 33 VAL HG1 H 0.874 0.01 2 359 33 33 VAL HG2 H 0.798 0.01 2 360 33 33 VAL C C 174.528 0.3 1 361 33 33 VAL CA C 62.434 0.3 1 362 33 33 VAL CB C 32.983 0.3 1 363 33 33 VAL CG1 C 21.036 0.3 2 364 33 33 VAL CG2 C 21.036 0.3 2 365 33 33 VAL N N 120.579 0.3 1 366 34 34 TYR H H 7.579 0.01 1 367 34 34 TYR HA H 5.171 0.01 1 368 34 34 TYR HB2 H 1.713 0.01 2 369 34 34 TYR HB3 H 2.168 0.01 2 370 34 34 TYR HD1 H 6.617 0.01 3 371 34 34 TYR HD2 H 6.617 0.01 3 372 34 34 TYR HE1 H 6.615 0.01 3 373 34 34 TYR HE2 H 6.615 0.01 3 374 34 34 TYR C C 174.941 0.3 1 375 34 34 TYR CA C 55.148 0.3 1 376 34 34 TYR CB C 40.351 0.3 1 377 34 34 TYR CD1 C 133.450 0.3 3 378 34 34 TYR CD2 C 133.450 0.3 3 379 34 34 TYR CE1 C 117.862 0.3 3 380 34 34 TYR CE2 C 117.862 0.3 3 381 34 34 TYR N N 121.011 0.3 1 382 35 35 THR H H 8.489 0.01 1 383 35 35 THR HA H 4.412 0.01 1 384 35 35 THR HB H 3.889 0.01 1 385 35 35 THR HG2 H 0.981 0.01 1 386 35 35 THR C C 173.375 0.3 1 387 35 35 THR CA C 60.504 0.3 1 388 35 35 THR CB C 71.216 0.3 1 389 35 35 THR CG2 C 21.723 0.3 1 390 35 35 THR N N 114.065 0.3 1 391 36 36 VAL H H 8.396 0.01 1 392 36 36 VAL HA H 4.818 0.01 1 393 36 36 VAL HB H 1.807 0.01 1 394 36 36 VAL HG1 H 0.679 0.01 2 395 36 36 VAL HG2 H 0.881 0.01 2 396 36 36 VAL C C 175.179 0.3 1 397 36 36 VAL CA C 61.776 0.3 1 398 36 36 VAL CB C 32.804 0.3 1 399 36 36 VAL CG1 C 21.815 0.3 2 400 36 36 VAL CG2 C 21.440 0.3 2 401 36 36 VAL N N 124.870 0.3 1 402 37 37 HIS H H 8.793 0.01 1 403 37 37 HIS HA H 4.577 0.01 1 404 37 37 HIS HB2 H 2.508 0.01 2 405 37 37 HIS HB3 H 2.982 0.01 2 406 37 37 HIS HD2 H 6.593 0.01 1 407 37 37 HIS C C 173.470 0.3 1 408 37 37 HIS CA C 53.975 0.3 1 409 37 37 HIS CB C 34.494 0.3 1 410 37 37 HIS CD2 C 120.549 0.3 1 411 37 37 HIS N N 125.905 0.3 1 412 38 38 HIS H H 9.426 0.01 1 413 38 38 HIS HA H 4.850 0.01 1 414 38 38 HIS HB2 H 2.736 0.01 2 415 38 38 HIS HB3 H 3.100 0.01 2 416 38 38 HIS HD2 H 6.943 0.01 1 417 38 38 HIS C C 173.162 0.3 1 418 38 38 HIS CA C 55.939 0.3 1 419 38 38 HIS CB C 31.408 0.3 1 420 38 38 HIS CD2 C 120.549 0.3 1 421 38 38 HIS N N 122.409 0.3 1 422 39 39 MET H H 8.858 0.01 1 423 39 39 MET HA H 5.061 0.01 1 424 39 39 MET HB2 H 2.259 0.01 1 425 39 39 MET HB3 H 2.259 0.01 1 426 39 39 MET HG2 H 2.259 0.01 1 427 39 39 MET HG3 H 2.259 0.01 1 428 39 39 MET C C 175.610 0.3 1 429 39 39 MET CA C 54.513 0.3 1 430 39 39 MET CB C 31.858 0.3 1 431 39 39 MET CG C 31.858 0.3 1 432 39 39 MET N N 123.452 0.3 1 433 40 40 VAL H H 9.180 0.01 1 434 40 40 VAL HA H 4.169 0.01 1 435 40 40 VAL HB H 2.395 0.01 1 436 40 40 VAL HG1 H 0.703 0.01 2 437 40 40 VAL HG2 H 0.608 0.01 2 438 40 40 VAL C C 174.051 0.3 1 439 40 40 VAL CA C 63.360 0.3 1 440 40 40 VAL CB C 30.145 0.3 1 441 40 40 VAL CG1 C 20.380 0.3 2 442 40 40 VAL CG2 C 22.847 0.3 2 443 40 40 VAL N N 126.000 0.3 1 444 41 41 TRP H H 9.241 0.01 1 445 41 41 TRP HA H 4.528 0.01 1 446 41 41 TRP HB2 H 3.130 0.01 2 447 41 41 TRP HB3 H 2.864 0.01 2 448 41 41 TRP HD1 H 6.989 0.01 1 449 41 41 TRP HE1 H 10.040 0.01 1 450 41 41 TRP HE3 H 7.336 0.01 1 451 41 41 TRP HH2 H 7.242 0.01 1 452 41 41 TRP HZ2 H 7.477 0.01 1 453 41 41 TRP HZ3 H 7.176 0.01 1 454 41 41 TRP C C 174.754 0.3 1 455 41 41 TRP CA C 57.906 0.3 1 456 41 41 TRP CB C 33.296 0.3 1 457 41 41 TRP CD1 C 127.267 0.3 1 458 41 41 TRP CE3 C 119.877 0.3 1 459 41 41 TRP CH2 C 124.580 0.3 1 460 41 41 TRP CZ2 C 115.170 0.3 1 461 41 41 TRP CZ3 C 121.893 0.3 1 462 41 41 TRP N N 134.769 0.3 1 463 41 41 TRP NE1 N 130.038 0.3 1 464 42 42 HIS H H 7.627 0.01 1 465 42 42 HIS HA H 4.463 0.01 1 466 42 42 HIS HB2 H 2.745 0.01 2 467 42 42 HIS HB3 H 3.027 0.01 2 468 42 42 HIS C C 175.068 0.3 1 469 42 42 HIS CA C 56.000 0.3 1 470 42 42 HIS CB C 34.777 0.3 1 471 42 42 HIS N N 114.353 0.3 1 472 43 43 VAL H H 7.978 0.01 1 473 43 43 VAL HA H 4.201 0.01 1 474 43 43 VAL HB H 1.703 0.01 1 475 43 43 VAL HG1 H 0.538 0.01 2 476 43 43 VAL HG2 H 0.742 0.01 2 477 43 43 VAL C C 176.303 0.3 1 478 43 43 VAL CA C 61.876 0.3 1 479 43 43 VAL CB C 34.185 0.3 1 480 43 43 VAL CG1 C 21.576 0.3 2 481 43 43 VAL CG2 C 21.576 0.3 2 482 43 43 VAL N N 125.766 0.3 1 483 44 44 GLU H H 7.900 0.01 1 484 44 44 GLU HA H 4.150 0.01 1 485 44 44 GLU HB2 H 1.901 0.01 2 486 44 44 GLU HB3 H 2.018 0.01 2 487 44 44 GLU HG2 H 2.297 0.01 1 488 44 44 GLU HG3 H 2.297 0.01 1 489 44 44 GLU C C 177.944 0.3 1 490 44 44 GLU CA C 56.149 0.3 1 491 44 44 GLU CB C 29.684 0.3 1 492 44 44 GLU CG C 35.526 0.3 1 493 44 44 GLU N N 125.184 0.3 1 494 45 45 ASP H H 9.085 0.01 1 495 45 45 ASP HA H 4.328 0.01 1 496 45 45 ASP HB2 H 2.629 0.01 1 497 45 45 ASP HB3 H 2.629 0.01 1 498 45 45 ASP C C 177.761 0.3 1 499 45 45 ASP CA C 56.349 0.3 1 500 45 45 ASP CB C 40.638 0.3 1 501 45 45 ASP N N 129.394 0.3 1 502 46 46 GLY H H 8.457 0.01 1 503 46 46 GLY HA2 H 4.155 0.01 1 504 46 46 GLY HA3 H 3.821 0.01 1 505 46 46 GLY C C 174.489 0.3 1 506 46 46 GLY CA C 45.706 0.3 1 507 46 46 GLY N N 112.644 0.3 1 508 47 47 GLY H H 7.643 0.01 1 509 47 47 GLY HA2 H 4.503 0.01 1 510 47 47 GLY HA3 H 4.045 0.01 1 511 47 47 GLY CA C 45.323 0.3 1 512 47 47 GLY N N 107.071 0.3 1 513 48 48 PRO HA H 4.328 0.01 1 514 48 48 PRO HB2 H 2.274 0.01 2 515 48 48 PRO HB3 H 2.874 0.01 2 516 48 48 PRO HD2 H 3.530 0.01 2 517 48 48 PRO HD3 H 3.765 0.01 2 518 48 48 PRO HG2 H 2.139 0.01 2 519 48 48 PRO HG3 H 2.476 0.01 2 520 48 48 PRO C C 180.126 0.3 1 521 48 48 PRO CA C 65.969 0.3 1 522 48 48 PRO CB C 32.626 0.3 1 523 48 48 PRO CD C 49.290 0.3 1 524 48 48 PRO CG C 28.376 0.3 1 525 49 49 ALA H H 8.291 0.01 1 526 49 49 ALA HA H 3.950 0.01 1 527 49 49 ALA HB H 1.351 0.01 1 528 49 49 ALA C C 178.080 0.3 1 529 49 49 ALA CA C 55.490 0.3 1 530 49 49 ALA CB C 18.462 0.3 1 531 49 49 ALA N N 120.469 0.3 1 532 50 50 SER H H 8.572 0.01 1 533 50 50 SER HA H 4.037 0.01 1 534 50 50 SER HB2 H 4.066 0.01 1 535 50 50 SER HB3 H 4.066 0.01 1 536 50 50 SER C C 179.520 0.3 1 537 50 50 SER CA C 60.818 0.3 1 538 50 50 SER CB C 63.179 0.3 1 539 50 50 SER N N 114.730 0.3 1 540 51 51 GLU H H 8.340 0.01 1 541 51 51 GLU HA H 3.966 0.01 1 542 51 51 GLU HB2 H 2.191 0.01 1 543 51 51 GLU HB3 H 2.191 0.01 1 544 51 51 GLU HG2 H 2.279 0.01 1 545 51 51 GLU HG3 H 2.279 0.01 1 546 51 51 GLU C C 178.067 0.3 1 547 51 51 GLU CA C 59.092 0.3 1 548 51 51 GLU CB C 29.744 0.3 1 549 51 51 GLU CG C 36.652 0.3 1 550 51 51 GLU N N 120.934 0.3 1 551 52 52 ALA H H 7.760 0.01 1 552 52 52 ALA HA H 4.325 0.01 1 553 52 52 ALA HB H 1.474 0.01 1 554 52 52 ALA C C 177.496 0.3 1 555 52 52 ALA CA C 52.914 0.3 1 556 52 52 ALA CB C 20.738 0.3 1 557 52 52 ALA N N 118.694 0.3 1 558 53 53 GLY H H 7.464 0.01 1 559 53 53 GLY HA2 H 3.598 0.01 1 560 53 53 GLY HA3 H 4.269 0.01 1 561 53 53 GLY C C 174.745 0.3 1 562 53 53 GLY CA C 44.803 0.3 1 563 53 53 GLY N N 102.881 0.3 1 564 54 54 LEU H H 7.725 0.01 1 565 54 54 LEU HA H 3.883 0.01 1 566 54 54 LEU HB2 H 0.829 0.01 2 567 54 54 LEU HB3 H 1.345 0.01 2 568 54 54 LEU HD1 H -0.161 0.01 1 569 54 54 LEU HD2 H 0.506 0.01 1 570 54 54 LEU HG H 1.237 0.01 1 571 54 54 LEU C C 175.261 0.3 1 572 54 54 LEU CA C 55.586 0.3 1 573 54 54 LEU CB C 43.232 0.3 1 574 54 54 LEU CD1 C 25.621 0.3 1 575 54 54 LEU CD2 C 23.715 0.3 1 576 54 54 LEU CG C 26.182 0.3 1 577 54 54 LEU N N 123.541 0.3 1 578 55 55 ARG H H 8.281 0.01 1 579 55 55 ARG HA H 4.387 0.01 1 580 55 55 ARG HB2 H 1.601 0.01 1 581 55 55 ARG HB3 H 1.601 0.01 1 582 55 55 ARG HD2 H 3.119 0.01 1 583 55 55 ARG HD3 H 3.119 0.01 1 584 55 55 ARG HG2 H 1.474 0.01 2 585 55 55 ARG HG3 H 1.574 0.01 2 586 55 55 ARG C C 175.178 0.3 1 587 55 55 ARG CA C 54.554 0.3 1 588 55 55 ARG CB C 32.374 0.3 1 589 55 55 ARG CD C 43.466 0.3 1 590 55 55 ARG CG C 26.623 0.3 1 591 55 55 ARG N N 125.640 0.3 1 592 56 56 GLN H H 8.429 0.01 1 593 56 56 GLN HA H 3.556 0.01 1 594 56 56 GLN HB2 H 1.733 0.01 2 595 56 56 GLN HB3 H 1.833 0.01 2 596 56 56 GLN HG2 H 1.999 0.01 2 597 56 56 GLN HG3 H 2.100 0.01 2 598 56 56 GLN C C 176.740 0.3 1 599 56 56 GLN CA C 57.729 0.3 1 600 56 56 GLN CB C 27.940 0.3 1 601 56 56 GLN CG C 33.741 0.3 1 602 56 56 GLN N N 122.382 0.3 1 603 57 57 GLY H H 9.267 0.01 1 604 57 57 GLY HA2 H 4.289 0.01 1 605 57 57 GLY HA3 H 3.490 0.01 1 606 57 57 GLY C C 173.501 0.3 1 607 57 57 GLY CA C 44.902 0.3 1 608 57 57 GLY N N 115.486 0.3 1 609 58 58 ASP H H 7.371 0.01 1 610 58 58 ASP HA H 4.598 0.01 1 611 58 58 ASP HB2 H 2.258 0.01 2 612 58 58 ASP HB3 H 2.669 0.01 2 613 58 58 ASP C C 175.122 0.3 1 614 58 58 ASP CA C 54.756 0.3 1 615 58 58 ASP CB C 41.202 0.3 1 616 58 58 ASP N N 119.851 0.3 1 617 59 59 LEU H H 8.635 0.01 1 618 59 59 LEU HA H 4.928 0.01 1 619 59 59 LEU HB2 H 1.723 0.01 1 620 59 59 LEU HB3 H 1.723 0.01 1 621 59 59 LEU HD1 H 0.600 0.01 1 622 59 59 LEU HD2 H 0.600 0.01 1 623 59 59 LEU HG H 1.382 0.01 1 624 59 59 LEU C C 177.475 0.3 1 625 59 59 LEU CA C 53.079 0.3 1 626 59 59 LEU CB C 42.580 0.3 1 627 59 59 LEU CD1 C 23.542 0.3 1 628 59 59 LEU CD2 C 23.542 0.3 1 629 59 59 LEU CG C 24.995 0.3 1 630 59 59 LEU N N 119.140 0.3 1 631 60 60 ILE H H 8.761 0.01 1 632 60 60 ILE HA H 4.204 0.01 1 633 60 60 ILE HB H 1.655 0.01 1 634 60 60 ILE HD1 H 0.597 0.01 1 635 60 60 ILE HG12 H 1.589 0.01 1 636 60 60 ILE HG13 H 1.589 0.01 1 637 60 60 ILE HG2 H 0.713 0.01 1 638 60 60 ILE C C 175.592 0.3 1 639 60 60 ILE CA C 61.809 0.3 1 640 60 60 ILE CB C 39.105 0.3 1 641 60 60 ILE CD1 C 14.364 0.3 1 642 60 60 ILE CG1 C 27.501 0.3 1 643 60 60 ILE CG2 C 17.283 0.3 1 644 60 60 ILE N N 121.020 0.3 1 645 61 61 THR H H 9.024 0.01 1 646 61 61 THR HA H 4.431 0.01 1 647 61 61 THR HB H 4.191 0.01 1 648 61 61 THR HG2 H 1.060 0.01 1 649 61 61 THR C C 176.485 0.3 1 650 61 61 THR CA C 62.518 0.3 1 651 61 61 THR CB C 68.528 0.3 1 652 61 61 THR CG2 C 21.107 0.3 1 653 61 61 THR N N 115.595 0.3 1 654 62 62 HIS H H 7.597 0.01 1 655 62 62 HIS HA H 5.459 0.01 1 656 62 62 HIS HB2 H 2.298 0.01 1 657 62 62 HIS HB3 H 2.685 0.01 1 658 62 62 HIS HD2 H 6.457 0.01 1 659 62 62 HIS C C 174.326 0.3 1 660 62 62 HIS CA C 56.219 0.3 1 661 62 62 HIS CB C 35.022 0.3 1 662 62 62 HIS CD2 C 116.518 0.3 1 663 62 62 HIS N N 120.941 0.3 1 664 63 63 VAL H H 8.572 0.01 1 665 63 63 VAL HA H 4.447 0.01 1 666 63 63 VAL HB H 1.714 0.01 1 667 63 63 VAL HG1 H 0.617 0.01 2 668 63 63 VAL HG2 H 0.617 0.01 2 669 63 63 VAL C C 176.175 0.3 1 670 63 63 VAL CA C 61.489 0.3 1 671 63 63 VAL CB C 33.681 0.3 1 672 63 63 VAL CG1 C 20.986 0.3 2 673 63 63 VAL CG2 C 20.986 0.3 2 674 63 63 VAL N N 119.851 0.3 1 675 64 64 ASN H H 10.229 0.01 1 676 64 64 ASN HA H 4.411 0.01 1 677 64 64 ASN HB2 H 3.049 0.01 1 678 64 64 ASN HB3 H 3.049 0.01 1 679 64 64 ASN HD21 H 7.783 0.01 2 680 64 64 ASN HD22 H 7.992 0.01 2 681 64 64 ASN C C 175.383 0.3 1 682 64 64 ASN CA C 54.370 0.3 1 683 64 64 ASN CB C 37.067 0.3 1 684 64 64 ASN N N 128.303 0.3 1 685 64 64 ASN ND2 N 115.443 0.3 1 686 65 65 GLY H H 8.386 0.01 1 687 65 65 GLY HA2 H 3.422 0.01 1 688 65 65 GLY HA3 H 4.165 0.01 1 689 65 65 GLY C C 173.296 0.3 1 690 65 65 GLY CA C 45.269 0.3 1 691 65 65 GLY N N 102.016 0.3 1 692 66 66 GLU H H 8.098 0.01 1 693 66 66 GLU HA H 4.902 0.01 1 694 66 66 GLU HB2 H 2.084 0.01 2 695 66 66 GLU HB3 H 2.019 0.01 2 696 66 66 GLU HG2 H 2.164 0.01 2 697 66 66 GLU HG3 H 2.256 0.01 2 698 66 66 GLU CA C 53.035 0.3 1 699 66 66 GLU CB C 30.114 0.3 1 700 66 66 GLU CG C 35.588 0.3 1 701 66 66 GLU N N 124.099 0.3 1 702 67 67 PRO HA H 4.359 0.01 1 703 67 67 PRO HB2 H 1.945 0.01 1 704 67 67 PRO HB3 H 1.945 0.01 1 705 67 67 PRO HD2 H 4.004 0.01 2 706 67 67 PRO HD3 H 3.924 0.01 2 707 67 67 PRO HG2 H 2.127 0.01 1 708 67 67 PRO HG3 H 2.127 0.01 1 709 67 67 PRO C C 178.438 0.3 1 710 67 67 PRO CA C 62.153 0.3 1 711 67 67 PRO CB C 32.341 0.3 1 712 67 67 PRO CD C 50.855 0.3 1 713 67 67 PRO CG C 27.185 0.3 1 714 68 68 VAL H H 7.300 0.01 1 715 68 68 VAL HA H 4.383 0.01 1 716 68 68 VAL HB H 2.180 0.01 1 717 68 68 VAL HG1 H 0.586 0.01 2 718 68 68 VAL HG2 H 0.586 0.01 2 719 68 68 VAL C C 176.101 0.3 1 720 68 68 VAL CA C 59.872 0.3 1 721 68 68 VAL CB C 30.807 0.3 1 722 68 68 VAL CG1 C 19.930 0.3 2 723 68 68 VAL CG2 C 21.601 0.3 2 724 68 68 VAL N N 109.918 0.3 1 725 69 69 HIS H H 7.499 0.01 1 726 69 69 HIS HA H 4.427 0.01 1 727 69 69 HIS HB2 H 2.977 0.01 2 728 69 69 HIS HB3 H 3.072 0.01 2 729 69 69 HIS HD2 H 6.940 0.01 1 730 69 69 HIS C C 177.041 0.3 1 731 69 69 HIS CA C 58.349 0.3 1 732 69 69 HIS CB C 30.106 0.3 1 733 69 69 HIS CD2 C 119.205 0.3 1 734 69 69 HIS N N 121.715 0.3 1 735 70 70 GLY H H 8.554 0.01 1 736 70 70 GLY HA2 H 3.623 0.01 1 737 70 70 GLY HA3 H 3.930 0.01 1 738 70 70 GLY C C 174.226 0.3 1 739 70 70 GLY CA C 45.233 0.3 1 740 70 70 GLY N N 113.800 0.3 1 741 71 71 LEU H H 7.802 0.01 1 742 71 71 LEU HA H 4.608 0.01 1 743 71 71 LEU HB2 H 1.446 0.01 2 744 71 71 LEU HB3 H 1.652 0.01 2 745 71 71 LEU HD1 H 0.671 0.01 1 746 71 71 LEU HD2 H 0.671 0.01 1 747 71 71 LEU HG H 0.673 0.01 1 748 71 71 LEU C C 178.859 0.3 1 749 71 71 LEU CA C 54.176 0.3 1 750 71 71 LEU CB C 42.163 0.3 1 751 71 71 LEU CD1 C 25.568 0.3 1 752 71 71 LEU CD2 C 25.568 0.3 1 753 71 71 LEU CG C 22.256 0.3 1 754 71 71 LEU N N 120.705 0.3 1 755 72 72 VAL H H 8.916 0.01 1 756 72 72 VAL HA H 4.650 0.01 1 757 72 72 VAL HB H 2.669 0.01 1 758 72 72 VAL HG1 H 1.020 0.01 1 759 72 72 VAL HG2 H 1.053 0.01 1 760 72 72 VAL C C 174.522 0.3 1 761 72 72 VAL CA C 60.643 0.3 1 762 72 72 VAL CB C 32.443 0.3 1 763 72 72 VAL CG1 C 18.750 0.3 1 764 72 72 VAL CG2 C 21.846 0.3 1 765 72 72 VAL N N 115.096 0.3 1 766 73 73 HIS H H 9.423 0.01 1 767 73 73 HIS HA H 3.978 0.01 1 768 73 73 HIS HB2 H 3.216 0.01 2 769 73 73 HIS HB3 H 3.382 0.01 2 770 73 73 HIS C C 176.732 0.3 1 771 73 73 HIS CA C 61.825 0.3 1 772 73 73 HIS CB C 29.552 0.3 1 773 73 73 HIS N N 121.796 0.3 1 774 74 74 THR H H 8.367 0.01 1 775 74 74 THR HA H 3.590 0.01 1 776 74 74 THR HB H 4.148 0.01 1 777 74 74 THR HG2 H 1.341 0.01 1 778 74 74 THR C C 177.070 0.3 1 779 74 74 THR CA C 65.784 0.3 1 780 74 74 THR CB C 68.070 0.3 1 781 74 74 THR CG2 C 22.426 0.3 1 782 74 74 THR N N 106.932 0.3 1 783 75 75 GLU H H 6.959 0.01 1 784 75 75 GLU HA H 4.024 0.01 1 785 75 75 GLU HG2 H 2.187 0.01 1 786 75 75 GLU HG3 H 2.187 0.01 1 787 75 75 GLU C C 179.105 0.3 1 788 75 75 GLU CA C 58.679 0.3 1 789 75 75 GLU CB C 30.670 0.3 1 790 75 75 GLU CG C 37.835 0.3 1 791 75 75 GLU N N 120.500 0.3 1 792 76 76 VAL H H 7.380 0.01 1 793 76 76 VAL HA H 3.194 0.01 1 794 76 76 VAL HB H 1.602 0.01 1 795 76 76 VAL HG1 H -0.022 0.01 1 796 76 76 VAL HG2 H 0.476 0.01 1 797 76 76 VAL C C 177.345 0.3 1 798 76 76 VAL CA C 67.125 0.3 1 799 76 76 VAL CB C 30.889 0.3 1 800 76 76 VAL CG1 C 22.568 0.3 1 801 76 76 VAL CG2 C 21.541 0.3 1 802 76 76 VAL N N 121.351 0.3 1 803 77 77 VAL H H 7.781 0.01 1 804 77 77 VAL HA H 3.067 0.01 1 805 77 77 VAL HB H 1.826 0.01 1 806 77 77 VAL HG1 H 0.811 0.01 1 807 77 77 VAL HG2 H 0.389 0.01 1 808 77 77 VAL C C 177.581 0.3 1 809 77 77 VAL CA C 67.583 0.3 1 810 77 77 VAL CB C 31.488 0.3 1 811 77 77 VAL CG1 C 21.481 0.3 1 812 77 77 VAL CG2 C 23.133 0.3 1 813 77 77 VAL N N 118.675 0.3 1 814 78 78 GLU H H 7.643 0.01 1 815 78 78 GLU HA H 3.869 0.01 1 816 78 78 GLU HB2 H 1.945 0.01 2 817 78 78 GLU HB3 H 2.025 0.01 2 818 78 78 GLU HG2 H 2.209 0.01 2 819 78 78 GLU HG3 H 2.304 0.01 2 820 78 78 GLU C C 178.616 0.3 1 821 78 78 GLU CA C 59.788 0.3 1 822 78 78 GLU CB C 29.294 0.3 1 823 78 78 GLU CG C 36.310 0.3 1 824 78 78 GLU N N 117.422 0.3 1 825 79 79 LEU H H 7.456 0.01 1 826 79 79 LEU HA H 3.869 0.01 1 827 79 79 LEU HB2 H 1.314 0.01 2 828 79 79 LEU HB3 H 1.882 0.01 2 829 79 79 LEU HD1 H 0.730 0.01 1 830 79 79 LEU HD2 H 0.730 0.01 1 831 79 79 LEU HG H 1.303 0.01 1 832 79 79 LEU C C 179.648 0.3 1 833 79 79 LEU CA C 57.969 0.3 1 834 79 79 LEU CB C 42.303 0.3 1 835 79 79 LEU CD1 C 22.715 0.3 1 836 79 79 LEU CD2 C 22.715 0.3 1 837 79 79 LEU CG C 25.193 0.3 1 838 79 79 LEU N N 117.722 0.3 1 839 80 80 ILE H H 7.656 0.01 1 840 80 80 ILE HA H 3.485 0.01 1 841 80 80 ILE HB H 1.929 0.01 1 842 80 80 ILE HD1 H 0.709 0.01 1 843 80 80 ILE HG12 H 0.701 0.01 2 844 80 80 ILE HG13 H 1.904 0.01 2 845 80 80 ILE HG2 H 0.782 0.01 1 846 80 80 ILE C C 178.785 0.3 1 847 80 80 ILE CA C 65.474 0.3 1 848 80 80 ILE CB C 38.018 0.3 1 849 80 80 ILE CD1 C 14.425 0.3 1 850 80 80 ILE CG1 C 30.410 0.3 1 851 80 80 ILE CG2 C 17.484 0.3 1 852 80 80 ILE N N 118.057 0.3 1 853 81 81 LEU H H 8.843 0.01 1 854 81 81 LEU HA H 4.158 0.01 1 855 81 81 LEU HB2 H 1.455 0.01 2 856 81 81 LEU HB3 H 1.817 0.01 2 857 81 81 LEU HD1 H 0.881 0.01 1 858 81 81 LEU HD2 H 0.881 0.01 1 859 81 81 LEU HG H 0.783 0.01 1 860 81 81 LEU C C 180.586 0.3 1 861 81 81 LEU CA C 57.890 0.3 1 862 81 81 LEU CB C 41.409 0.3 1 863 81 81 LEU CD1 C 22.325 0.3 1 864 81 81 LEU CD2 C 22.325 0.3 1 865 81 81 LEU CG C 25.674 0.3 1 866 81 81 LEU N N 120.388 0.3 1 867 82 82 LYS H H 8.200 0.01 1 868 82 82 LYS HA H 4.182 0.01 1 869 82 82 LYS HB2 H 1.893 0.01 1 870 82 82 LYS HB3 H 1.893 0.01 1 871 82 82 LYS HD2 H 1.602 0.01 1 872 82 82 LYS HD3 H 1.602 0.01 1 873 82 82 LYS HE2 H 2.916 0.01 1 874 82 82 LYS HE3 H 2.916 0.01 1 875 82 82 LYS HG2 H 1.483 0.01 1 876 82 82 LYS HG3 H 1.483 0.01 1 877 82 82 LYS C C 176.952 0.3 1 878 82 82 LYS CA C 57.777 0.3 1 879 82 82 LYS CB C 32.068 0.3 1 880 82 82 LYS CD C 29.438 0.3 1 881 82 82 LYS CE C 42.268 0.3 1 882 82 82 LYS CG C 24.787 0.3 1 883 82 82 LYS N N 117.776 0.3 1 884 83 83 SER H H 7.257 0.01 1 885 83 83 SER HA H 4.185 0.01 1 886 83 83 SER HB2 H 3.917 0.01 1 887 83 83 SER HB3 H 3.917 0.01 1 888 83 83 SER C C 175.481 0.3 1 889 83 83 SER CA C 59.242 0.3 1 890 83 83 SER CB C 63.418 0.3 1 891 83 83 SER N N 112.934 0.3 1 892 84 84 GLY H H 7.632 0.01 1 893 84 84 GLY HA2 H 3.658 0.01 1 894 84 84 GLY HA3 H 4.232 0.01 1 895 84 84 GLY C C 175.480 0.3 1 896 84 84 GLY CA C 45.949 0.3 1 897 84 84 GLY N N 105.042 0.3 1 898 85 85 ASN H H 8.439 0.01 1 899 85 85 ASN HA H 4.521 0.01 1 900 85 85 ASN HB2 H 2.960 0.01 1 901 85 85 ASN HB3 H 2.960 0.01 1 902 85 85 ASN C C 173.563 0.3 1 903 85 85 ASN CA C 54.046 0.3 1 904 85 85 ASN CB C 38.610 0.3 1 905 85 85 ASN N N 119.453 0.3 1 906 86 86 LYS H H 7.617 0.01 1 907 86 86 LYS HA H 5.465 0.01 1 908 86 86 LYS HB2 H 1.328 0.01 2 909 86 86 LYS HB3 H 1.620 0.01 2 910 86 86 LYS HD2 H 1.415 0.01 2 911 86 86 LYS HD3 H 1.456 0.01 2 912 86 86 LYS HE2 H 2.814 0.01 2 913 86 86 LYS HE3 H 2.814 0.01 2 914 86 86 LYS HG2 H 1.004 0.01 2 915 86 86 LYS HG3 H 1.160 0.01 2 916 86 86 LYS C C 174.241 0.3 1 917 86 86 LYS CA C 55.157 0.3 1 918 86 86 LYS CB C 35.223 0.3 1 919 86 86 LYS CD C 29.647 0.3 1 920 86 86 LYS CE C 42.205 0.3 1 921 86 86 LYS CG C 23.194 0.3 1 922 86 86 LYS N N 118.656 0.3 1 923 87 87 VAL H H 8.586 0.01 1 924 87 87 VAL HA H 4.447 0.01 1 925 87 87 VAL HB H 1.995 0.01 1 926 87 87 VAL HG1 H 0.362 0.01 1 927 87 87 VAL HG2 H 0.875 0.01 1 928 87 87 VAL C C 170.238 0.3 1 929 87 87 VAL CA C 60.372 0.3 1 930 87 87 VAL CB C 34.786 0.3 1 931 87 87 VAL CG1 C 19.150 0.3 1 932 87 87 VAL CG2 C 22.665 0.3 1 933 87 87 VAL N N 119.792 0.3 1 934 88 88 ALA H H 7.968 0.01 1 935 88 88 ALA HA H 5.298 0.01 1 936 88 88 ALA HB H 1.209 0.01 1 937 88 88 ALA C C 176.994 0.3 1 938 88 88 ALA CA C 49.634 0.3 1 939 88 88 ALA CB C 20.304 0.3 1 940 88 88 ALA N N 128.714 0.3 1 941 89 89 ILE H H 9.457 0.01 1 942 89 89 ILE HA H 4.697 0.01 1 943 89 89 ILE HB H 1.597 0.01 1 944 89 89 ILE HD1 H 0.510 0.01 1 945 89 89 ILE HG12 H 0.979 0.01 2 946 89 89 ILE HG13 H 1.346 0.01 2 947 89 89 ILE HG2 H 0.693 0.01 1 948 89 89 ILE C C 175.290 0.3 1 949 89 89 ILE CA C 59.601 0.3 1 950 89 89 ILE CB C 40.610 0.3 1 951 89 89 ILE CD1 C 12.471 0.3 1 952 89 89 ILE CG1 C 27.728 0.3 1 953 89 89 ILE CG2 C 18.932 0.3 1 954 89 89 ILE N N 126.365 0.3 1 955 90 90 SER H H 8.631 0.01 1 956 90 90 SER HA H 5.133 0.01 1 957 90 90 SER HB2 H 3.839 0.01 2 958 90 90 SER HB3 H 4.003 0.01 2 959 90 90 SER C C 174.192 0.3 1 960 90 90 SER CA C 58.149 0.3 1 961 90 90 SER CB C 63.443 0.3 1 962 90 90 SER N N 124.279 0.3 1 963 91 91 THR H H 8.631 0.01 1 964 91 91 THR HA H 5.796 0.01 1 965 91 91 THR HB H 4.081 0.01 1 966 91 91 THR HG2 H 0.873 0.01 1 967 91 91 THR C C 174.853 0.3 1 968 91 91 THR CA C 59.190 0.3 1 969 91 91 THR CB C 73.035 0.3 1 970 91 91 THR CG2 C 22.002 0.3 1 971 91 91 THR N N 114.789 0.3 1 972 92 92 THR H H 8.903 0.01 1 973 92 92 THR HA H 4.808 0.01 1 974 92 92 THR HB H 4.005 0.01 1 975 92 92 THR HG2 H 1.106 0.01 1 976 92 92 THR CA C 59.330 0.3 1 977 92 92 THR CB C 71.810 0.3 1 978 92 92 THR CG2 C 21.144 0.3 1 979 92 92 THR N N 116.333 0.3 1 980 93 93 PRO HA H 4.634 0.01 1 981 93 93 PRO HB2 H 1.787 0.01 2 982 93 93 PRO HB3 H 2.216 0.01 2 983 93 93 PRO HD2 H 3.629 0.01 2 984 93 93 PRO HD3 H 3.752 0.01 2 985 93 93 PRO HG2 H 1.872 0.01 2 986 93 93 PRO HG3 H 1.937 0.01 2 987 93 93 PRO C C 176.825 0.3 1 988 93 93 PRO CA C 62.639 0.3 1 989 93 93 PRO CB C 32.419 0.3 1 990 93 93 PRO CD C 51.269 0.3 1 991 93 93 PRO CG C 27.340 0.3 1 992 94 94 LEU H H 8.364 0.01 1 993 94 94 LEU HA H 4.143 0.01 1 994 94 94 LEU HB2 H 1.360 0.01 2 995 94 94 LEU HB3 H 1.619 0.01 2 996 94 94 LEU HD1 H 0.650 0.01 1 997 94 94 LEU HD2 H 0.517 0.01 1 998 94 94 LEU HG H 1.367 0.01 1 999 94 94 LEU C C 176.864 0.3 1 1000 94 94 LEU CA C 55.837 0.3 1 1001 94 94 LEU CB C 42.521 0.3 1 1002 94 94 LEU CD1 C 24.001 0.3 1 1003 94 94 LEU CD2 C 24.981 0.3 1 1004 94 94 LEU CG C 27.080 0.3 1 1005 94 94 LEU N N 123.232 0.3 1 1006 95 95 GLU H H 8.274 0.01 1 1007 95 95 GLU HA H 4.328 0.01 1 1008 95 95 GLU HB2 H 2.162 0.01 1 1009 95 95 GLU HB3 H 2.162 0.01 1 1010 95 95 GLU HG2 H 2.162 0.01 1 1011 95 95 GLU HG3 H 2.162 0.01 1 1012 95 95 GLU C C 175.068 0.3 1 1013 95 95 GLU CA C 56.051 0.3 1 1014 95 95 GLU CG C 36.261 0.3 1 1015 95 95 GLU N N 123.329 0.3 1 1016 96 96 ASN H H 7.995 0.01 1 1017 96 96 ASN HA H 4.414 0.01 1 1018 96 96 ASN N N 125.752 0.3 1 stop_ save_