data_16879 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the 3rd PDZ domain of protein tyrosine phosphatase basophil like (PTP-BL) ; _BMRB_accession_number 16879 _BMRB_flat_file_name bmr16879.str _Entry_type original _Submission_date 2010-04-19 _Accession_date 2010-04-19 _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 Kock Gerd . . 2 Dicks Markus . . 3 Stoll Raphael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 500 "13C chemical shifts" 384 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-05 update BMRB 'Update entry citation' 2010-07-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sequence-specific 1H, 13C, and 15N assignment of the extended PDZ3 domain of the protein tyrosine phosphatase basophil-like PTP-BL.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20563762 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kock Gerd . . 2 Dicks Markus . . 3 Heumann Rolf . . 4 Erdmann Kai S. . 5 Stoll Raphael . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 202 _Year 2010 _Details . loop_ _Keyword PDZ3 PTP-BL 'Resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PDZ3_PTP-BL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ3 domain' $PDZ3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function scaffolding stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ3_PTP-BL _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'domain of protein-protein interaction, scaffolding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; TPHVKDYSFVTEDNTFEVKL FKNSSGLGFSFSREDNLIPE QINGSIVRVKKLFPGQPAAE SGKIDVGDVILKVNGAPLKG LSQQDVISALRGTAPEVSLL LCRPAPGVLPEIDTPGNSS ; loop_ _Residue_seq_code _Residue_label 1 THR 2 PRO 3 HIS 4 VAL 5 LYS 6 ASP 7 TYR 8 SER 9 PHE 10 VAL 11 THR 12 GLU 13 ASP 14 ASN 15 THR 16 PHE 17 GLU 18 VAL 19 LYS 20 LEU 21 PHE 22 LYS 23 ASN 24 SER 25 SER 26 GLY 27 LEU 28 GLY 29 PHE 30 SER 31 PHE 32 SER 33 ARG 34 GLU 35 ASP 36 ASN 37 LEU 38 ILE 39 PRO 40 GLU 41 GLN 42 ILE 43 ASN 44 GLY 45 SER 46 ILE 47 VAL 48 ARG 49 VAL 50 LYS 51 LYS 52 LEU 53 PHE 54 PRO 55 GLY 56 GLN 57 PRO 58 ALA 59 ALA 60 GLU 61 SER 62 GLY 63 LYS 64 ILE 65 ASP 66 VAL 67 GLY 68 ASP 69 VAL 70 ILE 71 LEU 72 LYS 73 VAL 74 ASN 75 GLY 76 ALA 77 PRO 78 LEU 79 LYS 80 GLY 81 LEU 82 SER 83 GLN 84 GLN 85 ASP 86 VAL 87 ILE 88 SER 89 ALA 90 LEU 91 ARG 92 GLY 93 THR 94 ALA 95 PRO 96 GLU 97 VAL 98 SER 99 LEU 100 LEU 101 LEU 102 CYS 103 ARG 104 PRO 105 ALA 106 PRO 107 GLY 108 VAL 109 LEU 110 PRO 111 GLU 112 ILE 113 ASP 114 THR 115 PRO 116 GLY 117 ASN 118 SER 119 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q64512|1491-1579 Ptpn13 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PDZ3 Mouse 10090 Eukaryota Metazoa Mus musculus Ptpn13 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 $PDZ3 'recombinant technology' . Escherichia coli BL21 pGex-2T 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 $PDZ3 . mM 0.5 1.0 [U-15N] TSP 1.0 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'potassium phosphate' 1.4 mM . . 'natural abundance' 'potassium chloride' 2.7 mM . . 'natural abundance' 'sodium chloride' 137 mM . . 'natural abundance' 'sodium phosphate' 9 mM . . 'natural abundance' 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 $PDZ3 . mM 0.5 1.0 '[U-100% 13C; U-100% 15N]' TSP 1.0 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'potassium phosphate' 1.4 mM . . 'natural abundance' 'potassium chloride' 2.7 mM . . 'natural abundance' 'sodium chloride' 137 mM . . 'natural abundance' 'sodium phosphate' 9 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.4 . 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 'using TSP for referencing' 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 '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' '3D HNHB' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PDZ3 domain' _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 3 3 HIS HA H 4.603 0.02 1 2 3 3 HIS HB2 H 3.066 0.02 2 3 3 3 HIS HD2 H 7.036 0.02 1 4 3 3 HIS CA C 55.682 0.04 1 5 3 3 HIS CB C 30.486 0.04 1 6 4 4 VAL HA H 4.034 0.02 1 7 4 4 VAL HB H 1.971 0.02 1 8 4 4 VAL HG1 H 0.856 0.02 1 9 4 4 VAL CA C 61.541 0.04 1 10 4 4 VAL CB C 32.361 0.04 1 11 4 4 VAL CG1 C 20.642 0.04 2 12 8 8 SER HB2 H 4.087 0.02 2 13 8 8 SER C C 174.156 0.04 1 14 8 8 SER CA C 60.560 0.04 1 15 8 8 SER CB C 62.338 0.04 1 16 9 9 PHE H H 6.301 0.02 1 17 9 9 PHE HA H 4.770 0.02 1 18 9 9 PHE HB2 H 2.968 0.02 2 19 9 9 PHE HB3 H 3.589 0.02 2 20 9 9 PHE C C 174.785 0.04 1 21 9 9 PHE CA C 55.096 0.04 1 22 9 9 PHE CB C 38.103 0.04 1 23 9 9 PHE N N 112.795 0.05 1 24 10 10 VAL H H 7.170 0.02 1 25 10 10 VAL HA H 4.157 0.02 1 26 10 10 VAL HB H 2.390 0.02 1 27 10 10 VAL HG1 H 1.045 0.02 1 28 10 10 VAL C C 174.748 0.04 1 29 10 10 VAL CA C 63.182 0.04 1 30 10 10 VAL CB C 32.338 0.04 1 31 10 10 VAL CG1 C 21.580 0.04 2 32 10 10 VAL N N 126.857 0.05 1 33 11 11 THR H H 9.325 0.02 1 34 11 11 THR HA H 4.855 0.02 1 35 11 11 THR HB H 4.669 0.02 1 36 11 11 THR HG2 H 1.223 0.02 1 37 11 11 THR C C 174.304 0.04 1 38 11 11 THR CA C 58.963 0.04 1 39 11 11 THR CB C 71.971 0.04 1 40 11 11 THR CG2 C 20.759 0.04 1 41 11 11 THR N N 121.118 0.05 1 42 12 12 GLU H H 8.906 0.02 1 43 12 12 GLU HA H 4.154 0.02 1 44 12 12 GLU HB2 H 2.109 0.02 2 45 12 12 GLU HB3 H 2.142 0.02 2 46 12 12 GLU HG2 H 2.359 0.02 2 47 12 12 GLU C C 177.135 0.04 1 48 12 12 GLU CA C 58.377 0.04 1 49 12 12 GLU CB C 29.080 0.04 1 50 12 12 GLU CG C 36.111 0.04 1 51 12 12 GLU N N 118.352 0.05 1 52 13 13 ASP H H 8.054 0.02 1 53 13 13 ASP HA H 4.897 0.02 1 54 13 13 ASP HB2 H 2.691 0.02 2 55 13 13 ASP HB3 H 2.742 0.02 2 56 13 13 ASP C C 176.617 0.04 1 57 13 13 ASP CA C 54.276 0.04 1 58 13 13 ASP CB C 41.853 0.04 1 59 13 13 ASP N N 114.485 0.05 1 60 14 14 ASN H H 7.644 0.02 1 61 14 14 ASN HA H 5.094 0.02 1 62 14 14 ASN HB2 H 2.650 0.02 2 63 14 14 ASN HB3 H 3.751 0.02 2 64 14 14 ASN HD21 H 7.157 0.02 2 65 14 14 ASN HD22 H 7.393 0.02 2 66 14 14 ASN C C 174.470 0.04 1 67 14 14 ASN CA C 51.346 0.04 1 68 14 14 ASN CB C 37.869 0.04 1 69 14 14 ASN N N 118.244 0.05 1 70 14 14 ASN ND2 N 107.614 0.05 1 71 15 15 THR H H 7.395 0.02 1 72 15 15 THR HA H 5.715 0.02 1 73 15 15 THR HB H 4.073 0.02 1 74 15 15 THR HG2 H 1.275 0.02 1 75 15 15 THR C C 174.296 0.04 1 76 15 15 THR CA C 60.135 0.04 1 77 15 15 THR CB C 71.268 0.04 1 78 15 15 THR CG2 C 21.329 0.04 1 79 15 15 THR N N 111.687 0.05 1 80 16 16 PHE H H 8.825 0.02 1 81 16 16 PHE HA H 4.945 0.02 1 82 16 16 PHE HB2 H 2.916 0.02 2 83 16 16 PHE HB3 H 3.328 0.02 2 84 16 16 PHE HD1 H 6.868 0.02 3 85 16 16 PHE HE1 H 7.107 0.02 3 86 16 16 PHE C C 171.211 0.04 1 87 16 16 PHE CA C 55.799 0.04 1 88 16 16 PHE CB C 39.275 0.04 1 89 16 16 PHE N N 121.408 0.05 1 90 17 17 GLU H H 8.763 0.02 1 91 17 17 GLU HA H 5.454 0.02 1 92 17 17 GLU HB2 H 1.882 0.02 2 93 17 17 GLU HB3 H 2.013 0.02 2 94 17 17 GLU HG2 H 2.013 0.02 2 95 17 17 GLU HG3 H 2.134 0.02 2 96 17 17 GLU C C 175.928 0.04 1 97 17 17 GLU CA C 53.807 0.04 1 98 17 17 GLU CB C 32.478 0.04 1 99 17 17 GLU CG C 36.697 0.04 1 100 17 17 GLU N N 122.411 0.05 1 101 18 18 VAL H H 9.085 0.02 1 102 18 18 VAL HA H 4.408 0.02 1 103 18 18 VAL HB H 1.864 0.02 1 104 18 18 VAL HG1 H 1.002 0.02 1 105 18 18 VAL HG2 H 1.055 0.02 1 106 18 18 VAL C C 173.027 0.04 1 107 18 18 VAL CA C 61.073 0.04 1 108 18 18 VAL CB C 35.525 0.04 1 109 18 18 VAL CG1 C 20.877 0.04 2 110 18 18 VAL CG2 C 22.400 0.04 2 111 18 18 VAL N N 125.275 0.05 1 112 19 19 LYS H H 8.648 0.02 1 113 19 19 LYS HA H 5.227 0.02 1 114 19 19 LYS HB2 H 1.637 0.02 2 115 19 19 LYS HB3 H 1.709 0.02 2 116 19 19 LYS HG2 H 1.178 0.02 2 117 19 19 LYS HG3 H 1.312 0.02 2 118 19 19 LYS C C 175.017 0.04 1 119 19 19 LYS CA C 54.744 0.04 1 120 19 19 LYS CB C 33.057 0.04 1 121 19 19 LYS CG C 24.509 0.04 1 122 19 19 LYS N N 128.088 0.05 1 123 20 20 LEU H H 8.890 0.02 1 124 20 20 LEU HA H 4.864 0.02 1 125 20 20 LEU HB2 H 1.323 0.02 2 126 20 20 LEU HB3 H 1.700 0.02 2 127 20 20 LEU HD1 H 1.017 0.02 1 128 20 20 LEU HG H 1.461 0.02 1 129 20 20 LEU C C 174.297 0.04 1 130 20 20 LEU CA C 52.309 0.04 1 131 20 20 LEU CB C 46.072 0.04 1 132 20 20 LEU CD1 C 23.455 0.04 2 133 20 20 LEU CG C 26.619 0.04 1 134 20 20 LEU N N 124.108 0.05 1 135 21 21 PHE H H 8.690 0.02 1 136 21 21 PHE HA H 5.123 0.02 1 137 21 21 PHE HB2 H 2.945 0.02 2 138 21 21 PHE HB3 H 3.088 0.02 2 139 21 21 PHE HD1 H 7.307 0.02 3 140 21 21 PHE C C 177.018 0.04 1 141 21 21 PHE CA C 56.385 0.04 1 142 21 21 PHE CB C 39.393 0.04 1 143 21 21 PHE N N 122.111 0.05 1 144 22 22 LYS H H 8.356 0.02 1 145 22 22 LYS HA H 4.200 0.02 1 146 22 22 LYS HB2 H 1.825 0.02 2 147 22 22 LYS HE2 H 2.934 0.02 2 148 22 22 LYS HG2 H 1.445 0.02 2 149 22 22 LYS C C 176.233 0.04 1 150 22 22 LYS CA C 56.502 0.04 1 151 22 22 LYS CB C 33.416 0.04 1 152 22 22 LYS CG C 24.392 0.04 1 153 22 22 LYS N N 122.927 0.05 1 154 23 23 ASN H H 8.373 0.02 1 155 23 23 ASN HA H 5.105 0.02 1 156 23 23 ASN HB2 H 3.069 0.02 2 157 23 23 ASN HB3 H 3.495 0.02 2 158 23 23 ASN HD21 H 7.388 0.02 2 159 23 23 ASN HD22 H 7.867 0.02 2 160 23 23 ASN CA C 50.994 0.04 1 161 23 23 ASN CB C 38.924 0.04 1 162 23 23 ASN N N 121.232 0.05 1 163 23 23 ASN ND2 N 112.188 0.05 1 164 24 24 SER C C 172.900 0.04 1 165 24 24 SER CA C 61.520 0.04 1 166 24 24 SER CB C 69.398 0.04 1 167 25 25 SER H H 7.812 0.02 1 168 25 25 SER HA H 4.821 0.02 1 169 25 25 SER HB2 H 4.022 0.02 2 170 25 25 SER C C 173.675 0.04 1 171 25 25 SER CA C 58.643 0.04 1 172 25 25 SER CB C 62.245 0.04 1 173 25 25 SER N N 127.736 0.05 1 174 26 26 GLY H H 8.085 0.02 1 175 26 26 GLY HA2 H 3.752 0.02 2 176 26 26 GLY HA3 H 4.615 0.02 2 177 26 26 GLY CA C 44.900 0.04 1 178 26 26 GLY N N 111.145 0.05 1 179 27 27 LEU HA H 4.831 0.02 1 180 27 27 LEU HB2 H 1.519 0.02 2 181 27 27 LEU HD1 H 0.991 0.02 1 182 27 27 LEU C C 177.355 0.04 1 183 27 27 LEU CA C 55.054 0.04 1 184 27 27 LEU CB C 43.372 0.04 1 185 28 28 GLY H H 8.810 0.02 1 186 28 28 GLY HA2 H 4.176 0.02 2 187 28 28 GLY HA3 H 4.609 0.02 2 188 28 28 GLY C C 174.757 0.04 1 189 28 28 GLY CA C 45.955 0.04 1 190 28 28 GLY N N 105.521 0.05 1 191 29 29 PHE H H 7.470 0.02 1 192 29 29 PHE HA H 5.097 0.02 1 193 29 29 PHE HB2 H 2.919 0.02 2 194 29 29 PHE HB3 H 3.440 0.02 2 195 29 29 PHE HD1 H 6.937 0.02 3 196 29 29 PHE HE1 H 7.167 0.02 3 197 29 29 PHE C C 172.749 0.04 1 198 29 29 PHE CA C 55.448 0.04 1 199 29 29 PHE CB C 41.150 0.04 1 200 29 29 PHE N N 117.190 0.05 1 201 30 30 SER H H 8.776 0.02 1 202 30 30 SER HA H 5.164 0.02 1 203 30 30 SER HB2 H 3.980 0.02 2 204 30 30 SER C C 174.213 0.04 1 205 30 30 SER CA C 55.213 0.04 1 206 30 30 SER CB C 65.174 0.04 1 207 30 30 SER N N 116.314 0.05 1 208 31 31 PHE H H 8.636 0.02 1 209 31 31 PHE HA H 5.995 0.02 1 210 31 31 PHE HB2 H 2.778 0.02 2 211 31 31 PHE HB3 H 3.298 0.02 2 212 31 31 PHE HD1 H 7.007 0.02 3 213 31 31 PHE HE1 H 7.286 0.02 3 214 31 31 PHE C C 172.749 0.04 1 215 31 31 PHE CA C 54.979 0.04 1 216 31 31 PHE CB C 42.557 0.04 1 217 31 31 PHE N N 120.000 0.05 1 218 32 32 SER H H 9.524 0.02 1 219 32 32 SER HA H 4.833 0.02 1 220 32 32 SER HB2 H 3.662 0.02 2 221 32 32 SER HB3 H 3.780 0.02 2 222 32 32 SER C C 172.694 0.04 1 223 32 32 SER CA C 55.983 0.04 1 224 32 32 SER CB C 65.526 0.04 1 225 32 32 SER N N 116.775 0.05 1 226 33 33 ARG H H 9.060 0.02 1 227 33 33 ARG HA H 5.254 0.02 1 228 33 33 ARG HB2 H 2.131 0.02 2 229 33 33 ARG HG2 H 1.684 0.02 2 230 33 33 ARG CA C 55.096 0.04 1 231 33 33 ARG N N 127.209 0.05 1 232 34 34 GLU H H 9.074 0.02 1 233 34 34 GLU HA H 4.899 0.02 1 234 34 34 GLU HB2 H 1.929 0.02 2 235 34 34 GLU HB3 H 2.163 0.02 2 236 34 34 GLU HG2 H 2.202 0.02 2 237 34 34 GLU C C 175.140 0.04 1 238 34 34 GLU CA C 54.922 0.04 1 239 34 34 GLU CB C 34.002 0.04 1 240 35 35 ASP H H 8.916 0.02 1 241 35 35 ASP HA H 4.854 0.02 1 242 35 35 ASP HB2 H 3.088 0.02 2 243 35 35 ASP C C 175.044 0.04 1 244 35 35 ASP CA C 53.104 0.04 1 245 35 35 ASP CB C 42.439 0.04 1 246 35 35 ASP N N 124.170 0.05 1 247 36 36 ASN H H 8.735 0.02 1 248 36 36 ASN HA H 4.689 0.02 1 249 36 36 ASN HB2 H 2.775 0.02 2 250 36 36 ASN HB3 H 2.949 0.02 2 251 36 36 ASN C C 174.655 0.04 1 252 36 36 ASN CA C 53.338 0.04 1 253 36 36 ASN CB C 37.752 0.04 1 254 36 36 ASN N N 117.014 0.05 1 255 37 37 LEU H H 8.592 0.02 1 256 37 37 LEU HA H 4.216 0.02 1 257 37 37 LEU HB2 H 1.466 0.02 2 258 37 37 LEU HB3 H 1.750 0.02 2 259 37 37 LEU HD1 H 0.846 0.02 1 260 37 37 LEU HG H 1.056 0.02 1 261 37 37 LEU C C 176.728 0.04 1 262 37 37 LEU CA C 56.268 0.04 1 263 37 37 LEU CB C 42.791 0.04 1 264 37 37 LEU CD1 C 23.103 0.04 2 265 37 37 LEU N N 119.656 0.05 1 266 38 38 ILE H H 7.809 0.02 1 267 38 38 ILE HA H 4.643 0.02 1 268 38 38 ILE HB H 2.078 0.02 1 269 38 38 ILE HD1 H 0.996 0.02 1 270 38 38 ILE HG12 H 1.522 0.02 2 271 38 38 ILE HG2 H 1.025 0.02 1 272 38 38 ILE CA C 57.909 0.04 1 273 38 38 ILE CB C 38.692 0.04 1 274 38 38 ILE CD1 C 13.025 0.04 1 275 38 38 ILE CG1 C 25.798 0.04 1 276 38 38 ILE CG2 C 18.181 0.04 1 277 38 38 ILE N N 115.085 0.05 1 278 39 39 PRO HA H 4.352 0.02 1 279 39 39 PRO HB2 H 2.388 0.02 2 280 39 39 PRO HD2 H 3.790 0.02 2 281 39 39 PRO HD3 H 3.860 0.02 2 282 39 39 PRO HG2 H 2.001 0.02 2 283 39 39 PRO C C 177.005 0.04 1 284 39 39 PRO CA C 64.387 0.04 1 285 39 39 PRO CB C 31.311 0.04 1 286 39 39 PRO CD C 50.701 0.04 1 287 40 40 GLU H H 8.654 0.02 1 288 40 40 GLU HA H 4.203 0.02 1 289 40 40 GLU HB2 H 2.184 0.02 2 290 40 40 GLU HG2 H 2.313 0.02 2 291 40 40 GLU C C 175.821 0.04 1 292 40 40 GLU CA C 56.710 0.04 1 293 40 40 GLU CB C 28.494 0.04 1 294 40 40 GLU CG C 36.199 0.04 1 295 40 40 GLU N N 116.078 0.05 1 296 41 41 GLN H H 8.077 0.02 1 297 41 41 GLN HA H 4.532 0.02 1 298 41 41 GLN HB2 H 1.988 0.02 2 299 41 41 GLN HB3 H 2.272 0.02 2 300 41 41 GLN HE21 H 7.749 0.02 2 301 41 41 GLN HE22 H 7.351 0.02 2 302 41 41 GLN HG2 H 2.408 0.02 2 303 41 41 GLN C C 175.581 0.04 1 304 41 41 GLN CA C 55.448 0.04 1 305 41 41 GLN CB C 28.884 0.04 1 306 41 41 GLN CG C 33.416 0.04 1 307 41 41 GLN N N 120.253 0.05 1 308 42 42 ILE H H 8.296 0.02 1 309 42 42 ILE HA H 4.324 0.02 1 310 42 42 ILE HB H 1.980 0.02 1 311 42 42 ILE HD1 H 0.925 0.02 1 312 42 42 ILE HG12 H 1.261 0.02 1 313 42 42 ILE HG13 H 1.538 0.02 1 314 42 42 ILE HG2 H 0.980 0.02 1 315 42 42 ILE CA C 61.073 0.04 1 316 42 42 ILE CB C 38.221 0.04 1 317 42 42 ILE CD1 C 12.908 0.04 1 318 42 42 ILE CG1 C 26.853 0.04 1 319 42 42 ILE N N 122.044 0.05 1 320 43 43 ASN HA H 4.910 0.02 1 321 43 43 ASN HB2 H 2.867 0.02 2 322 43 43 ASN HB3 H 2.973 0.02 2 323 43 43 ASN C C 174.729 0.04 1 324 43 43 ASN CA C 52.987 0.04 1 325 43 43 ASN CB C 38.807 0.04 1 326 44 44 GLY H H 8.324 0.02 1 327 44 44 GLY HA2 H 4.100 0.02 2 328 44 44 GLY HA3 H 4.149 0.02 2 329 44 44 GLY C C 173.305 0.04 1 330 44 44 GLY CA C 44.900 0.04 1 331 44 44 GLY N N 108.509 0.05 1 332 45 45 SER H H 8.303 0.02 1 333 45 45 SER HA H 4.638 0.02 1 334 45 45 SER HB2 H 3.757 0.02 2 335 45 45 SER HB3 H 3.941 0.02 2 336 45 45 SER C C 173.454 0.04 1 337 45 45 SER CA C 58.612 0.04 1 338 45 45 SER CB C 63.885 0.04 1 339 45 45 SER N N 116.419 0.05 1 340 46 46 ILE H H 8.663 0.02 1 341 46 46 ILE HA H 4.362 0.02 1 342 46 46 ILE HB H 1.666 0.02 1 343 46 46 ILE HD1 H 0.815 0.02 1 344 46 46 ILE HG12 H 1.680 0.02 2 345 46 46 ILE HG2 H 0.795 0.02 1 346 46 46 ILE C C 173.564 0.04 1 347 46 46 ILE CA C 60.428 0.04 1 348 46 46 ILE CB C 41.033 0.04 1 349 46 46 ILE N N 122.111 0.05 1 350 47 47 VAL H H 9.611 0.02 1 351 47 47 VAL HA H 5.171 0.02 1 352 47 47 VAL HB H 2.145 0.02 1 353 47 47 VAL HG1 H 0.783 0.02 1 354 47 47 VAL HG2 H 0.980 0.02 1 355 47 47 VAL C C 174.627 0.04 1 356 47 47 VAL CA C 60.604 0.04 1 357 47 47 VAL CB C 32.010 0.04 1 358 47 47 VAL CG1 C 21.345 0.04 2 359 47 47 VAL CG2 C 21.931 0.04 2 360 47 47 VAL N N 131.120 0.05 1 361 48 48 ARG H H 8.666 0.02 1 362 48 48 ARG HA H 5.618 0.02 1 363 48 48 ARG HB2 H 1.405 0.02 2 364 48 48 ARG HB3 H 1.771 0.02 2 365 48 48 ARG HG2 H 1.693 0.02 2 366 48 48 ARG C C 175.766 0.04 1 367 48 48 ARG CA C 53.104 0.04 1 368 48 48 ARG CB C 36.228 0.04 1 369 48 48 ARG N N 123.797 0.05 1 370 49 49 VAL H H 8.705 0.02 1 371 49 49 VAL HA H 3.675 0.02 1 372 49 49 VAL HB H 2.069 0.02 1 373 49 49 VAL HG1 H 0.362 0.02 1 374 49 49 VAL HG2 H 0.567 0.02 1 375 49 49 VAL C C 174.378 0.04 1 376 49 49 VAL CA C 64.002 0.04 1 377 49 49 VAL CB C 31.072 0.04 1 378 49 49 VAL CG1 C 19.587 0.04 2 379 49 49 VAL CG2 C 20.759 0.04 2 380 49 49 VAL N N 121.415 0.05 1 381 50 50 LYS H H 9.208 0.02 1 382 50 50 LYS HA H 4.514 0.02 1 383 50 50 LYS HB2 H 1.562 0.02 2 384 50 50 LYS HB3 H 1.725 0.02 2 385 50 50 LYS HD2 H 1.680 0.02 2 386 50 50 LYS HE2 H 2.930 0.02 2 387 50 50 LYS HG2 H 1.287 0.02 2 388 50 50 LYS HG3 H 1.319 0.02 2 389 50 50 LYS C C 173.841 0.04 1 390 50 50 LYS CA C 56.737 0.04 1 391 50 50 LYS CB C 33.885 0.04 1 392 50 50 LYS CD C 28.962 0.04 1 393 50 50 LYS CE C 41.736 0.04 1 394 50 50 LYS CG C 24.158 0.04 1 395 50 50 LYS N N 131.853 0.05 1 396 51 51 LYS H H 7.242 0.02 1 397 51 51 LYS HA H 4.329 0.02 1 398 51 51 LYS HB2 H 1.664 0.02 2 399 51 51 LYS HD2 H 2.022 0.02 2 400 51 51 LYS HG2 H 1.070 0.02 2 401 51 51 LYS HG3 H 1.320 0.02 2 402 51 51 LYS C C 173.638 0.04 1 403 51 51 LYS CA C 55.565 0.04 1 404 51 51 LYS CB C 35.642 0.04 1 405 51 51 LYS CG C 24.627 0.04 1 406 51 51 LYS N N 117.541 0.05 1 407 52 52 LEU H H 8.676 0.02 1 408 52 52 LEU HA H 4.632 0.02 1 409 52 52 LEU HB2 H 1.287 0.02 2 410 52 52 LEU HB3 H 1.772 0.02 2 411 52 52 LEU HD1 H 0.705 0.02 1 412 52 52 LEU HD2 H 0.921 0.02 1 413 52 52 LEU HG H 0.708 0.02 1 414 52 52 LEU C C 175.655 0.04 1 415 52 52 LEU CA C 52.844 0.04 1 416 52 52 LEU CB C 43.846 0.04 1 417 52 52 LEU CD1 C 24.627 0.04 2 418 52 52 LEU CD2 C 26.033 0.04 2 419 52 52 LEU N N 124.855 0.05 1 420 53 53 PHE H H 7.575 0.02 1 421 53 53 PHE HA H 5.150 0.02 1 422 53 53 PHE HB2 H 2.631 0.02 2 423 53 53 PHE HB3 H 3.384 0.02 2 424 53 53 PHE CA C 53.338 0.04 1 425 53 53 PHE CB C 37.049 0.04 1 426 53 53 PHE N N 122.994 0.05 1 427 54 54 PRO HA H 4.824 0.02 1 428 54 54 PRO HB2 H 2.401 0.02 2 429 54 54 PRO HD2 H 3.952 0.02 2 430 54 54 PRO HD3 H 4.204 0.02 2 431 54 54 PRO HG2 H 2.068 0.02 2 432 54 54 PRO HG3 H 2.239 0.02 2 433 54 54 PRO C C 177.616 0.04 1 434 54 54 PRO CA C 63.671 0.04 1 435 54 54 PRO CB C 31.421 0.04 1 436 54 54 PRO CD C 50.887 0.04 1 437 54 54 PRO CG C 27.322 0.04 1 438 55 55 GLY H H 9.414 0.02 1 439 55 55 GLY HA2 H 3.900 0.02 2 440 55 55 GLY HA3 H 4.170 0.02 2 441 55 55 GLY C C 173.120 0.04 1 442 55 55 GLY CA C 45.128 0.04 1 443 55 55 GLY N N 111.421 0.05 1 444 56 56 GLN H H 7.282 0.02 1 445 56 56 GLN HA H 4.838 0.02 1 446 56 56 GLN HB2 H 2.557 0.02 2 447 56 56 GLN CA C 53.707 0.04 1 448 56 56 GLN N N 119.240 0.05 1 449 57 57 PRO HA H 4.324 0.02 1 450 57 57 PRO HB2 H 2.136 0.02 2 451 57 57 PRO HB3 H 2.651 0.02 2 452 57 57 PRO C C 179.080 0.04 1 453 57 57 PRO CA C 67.284 0.04 1 454 57 57 PRO CB C 32.010 0.04 1 455 58 58 ALA H H 8.446 0.02 1 456 58 58 ALA HA H 4.112 0.02 1 457 58 58 ALA HB H 1.471 0.02 1 458 58 58 ALA C C 180.124 0.04 1 459 58 58 ALA CA C 55.682 0.04 1 460 58 58 ALA CB C 18.650 0.04 1 461 58 58 ALA N N 119.299 0.05 1 462 59 59 ALA H H 10.300 0.02 1 463 59 59 ALA HA H 4.174 0.02 1 464 59 59 ALA HB H 1.622 0.02 1 465 59 59 ALA C C 179.874 0.04 1 466 59 59 ALA CA C 54.862 0.04 1 467 59 59 ALA CB C 18.884 0.04 1 468 59 59 ALA N N 127.332 0.05 1 469 60 60 GLU H H 8.428 0.02 1 470 60 60 GLU HA H 4.095 0.02 1 471 60 60 GLU HB2 H 2.030 0.02 2 472 60 60 GLU HB3 H 2.144 0.02 2 473 60 60 GLU HG2 H 2.214 0.02 2 474 60 60 GLU HG3 H 2.303 0.02 2 475 60 60 GLU C C 177.986 0.04 1 476 60 60 GLU CA C 57.909 0.04 1 477 60 60 GLU CB C 29.549 0.04 1 478 60 60 GLU CG C 36.697 0.04 1 479 60 60 GLU N N 117.303 0.05 1 480 61 61 SER H H 7.836 0.02 1 481 61 61 SER HA H 4.288 0.02 1 482 61 61 SER HB2 H 4.115 0.02 2 483 61 61 SER C C 175.433 0.04 1 484 61 61 SER CA C 60.838 0.04 1 485 61 61 SER CB C 63.885 0.04 1 486 61 61 SER N N 113.796 0.05 1 487 62 62 GLY H H 7.364 0.02 1 488 62 62 GLY HA2 H 4.005 0.02 2 489 62 62 GLY HA3 H 4.190 0.02 2 490 62 62 GLY C C 174.378 0.04 1 491 62 62 GLY CA C 46.424 0.04 1 492 62 62 GLY N N 109.462 0.05 1 493 63 63 LYS H H 7.855 0.02 1 494 63 63 LYS HA H 4.362 0.02 1 495 63 63 LYS HB2 H 1.541 0.02 2 496 63 63 LYS HB3 H 2.049 0.02 2 497 63 63 LYS HD2 H 1.783 0.02 2 498 63 63 LYS HE2 H 3.111 0.02 2 499 63 63 LYS HG2 H 1.028 0.02 2 500 63 63 LYS C C 174.378 0.04 1 501 63 63 LYS CA C 55.682 0.04 1 502 63 63 LYS CB C 35.760 0.04 1 503 63 63 LYS CD C 28.611 0.04 1 504 63 63 LYS CE C 41.853 0.04 1 505 63 63 LYS CG C 26.384 0.04 1 506 63 63 LYS N N 118.190 0.05 1 507 64 64 ILE H H 7.815 0.02 1 508 64 64 ILE HA H 4.316 0.02 1 509 64 64 ILE HB H 1.314 0.02 1 510 64 64 ILE HD1 H 0.769 0.02 1 511 64 64 ILE HG12 H 1.700 0.02 2 512 64 64 ILE HG2 H 0.688 0.02 1 513 64 64 ILE C C 172.823 0.04 1 514 64 64 ILE CA C 59.784 0.04 1 515 64 64 ILE CB C 40.564 0.04 1 516 64 64 ILE CD1 C 13.962 0.04 1 517 64 64 ILE CG2 C 17.478 0.04 1 518 64 64 ILE N N 117.541 0.05 1 519 65 65 ASP H H 9.124 0.02 1 520 65 65 ASP HA H 5.005 0.02 1 521 65 65 ASP HB2 H 2.559 0.02 2 522 65 65 ASP C C 175.858 0.04 1 523 65 65 ASP CA C 51.229 0.04 1 524 65 65 ASP CB C 42.557 0.04 1 525 65 65 ASP N N 129.494 0.05 1 526 66 66 VAL H H 8.505 0.02 1 527 66 66 VAL HA H 3.213 0.02 1 528 66 66 VAL HB H 1.846 0.02 1 529 66 66 VAL HG1 H 0.955 0.02 1 530 66 66 VAL C C 177.603 0.04 1 531 66 66 VAL CA C 64.823 0.04 1 532 66 66 VAL CB C 31.189 0.04 1 533 66 66 VAL CG1 C 22.166 0.04 2 534 66 66 VAL N N 120.462 0.05 1 535 67 67 GLY H H 9.493 0.02 1 536 67 67 GLY HA2 H 3.351 0.02 2 537 67 67 GLY HA3 H 4.564 0.02 2 538 67 67 GLY C C 173.508 0.04 1 539 67 67 GLY CA C 43.963 0.04 1 540 67 67 GLY N N 117.825 0.05 1 541 68 68 ASP H H 7.855 0.02 1 542 68 68 ASP HA H 4.721 0.02 1 543 68 68 ASP HB2 H 2.451 0.02 2 544 68 68 ASP HB3 H 2.553 0.02 2 545 68 68 ASP C C 174.851 0.04 1 546 68 68 ASP CA C 67.166 0.04 1 547 68 68 ASP CB C 40.447 0.04 1 548 68 68 ASP N N 122.639 0.05 1 549 69 69 VAL H H 9.071 0.02 1 550 69 69 VAL HA H 4.470 0.02 1 551 69 69 VAL HB H 2.168 0.02 1 552 69 69 VAL HG1 H 0.776 0.02 1 553 69 69 VAL HG2 H 0.973 0.02 1 554 69 69 VAL C C 175.544 0.04 1 555 69 69 VAL CA C 60.838 0.04 1 556 69 69 VAL CB C 33.416 0.04 1 557 69 69 VAL CG1 C 21.228 0.04 2 558 69 69 VAL CG2 C 21.228 0.04 2 559 69 69 VAL N N 122.411 0.05 1 560 70 70 ILE H H 8.844 0.02 1 561 70 70 ILE HA H 4.137 0.02 1 562 70 70 ILE HB H 1.634 0.02 1 563 70 70 ILE HD1 H 0.589 0.02 1 564 70 70 ILE HG12 H 1.452 0.02 2 565 70 70 ILE HG2 H 0.618 0.02 1 566 70 70 ILE C C 174.008 0.04 1 567 70 70 ILE CA C 60.955 0.04 1 568 70 70 ILE CB C 36.463 0.04 1 569 70 70 ILE CD1 C 13.494 0.04 1 570 70 70 ILE CG1 C 26.267 0.04 1 571 70 70 ILE CG2 C 19.353 0.04 1 572 70 70 ILE N N 126.154 0.05 1 573 71 71 LEU H H 9.198 0.02 1 574 71 71 LEU HA H 4.511 0.02 1 575 71 71 LEU HB2 H 1.622 0.02 2 576 71 71 LEU HD1 H 0.960 0.02 1 577 71 71 LEU C C 178.930 0.04 1 578 71 71 LEU CA C 56.385 0.04 1 579 71 71 LEU CB C 43.025 0.04 1 580 71 71 LEU N N 126.554 0.05 1 581 72 72 LYS H H 7.847 0.02 1 582 72 72 LYS HA H 5.304 0.02 1 583 72 72 LYS HB2 H 1.234 0.02 2 584 72 72 LYS HG2 H 0.863 0.02 2 585 72 72 LYS C C 174.267 0.04 1 586 72 72 LYS CA C 54.510 0.04 1 587 72 72 LYS CB C 38.807 0.04 1 588 72 72 LYS N N 115.025 0.05 1 589 73 73 VAL H H 8.385 0.02 1 590 73 73 VAL HA H 4.577 0.02 1 591 73 73 VAL HB H 1.792 0.02 1 592 73 73 VAL HG1 H 0.830 0.02 1 593 73 73 VAL C C 175.639 0.04 1 594 73 73 VAL CA C 60.369 0.04 1 595 73 73 VAL CB C 33.181 0.04 1 596 73 73 VAL CG1 C 20.525 0.04 2 597 73 73 VAL N N 118.983 0.05 1 598 74 74 ASN H H 10.165 0.02 1 599 74 74 ASN HA H 4.584 0.02 1 600 74 74 ASN HB2 H 2.980 0.02 2 601 74 74 ASN HB3 H 3.252 0.02 2 602 74 74 ASN HD21 H 6.947 0.02 2 603 74 74 ASN HD22 H 8.078 0.02 2 604 74 74 ASN C C 175.192 0.04 1 605 74 74 ASN CA C 54.041 0.04 1 606 74 74 ASN CB C 36.580 0.04 1 607 74 74 ASN N N 129.953 0.05 1 608 74 74 ASN ND2 N 113.576 0.05 1 609 75 75 GLY H H 9.089 0.02 1 610 75 75 GLY HA2 H 3.452 0.02 2 611 75 75 GLY HA3 H 4.261 0.02 2 612 75 75 GLY C C 172.362 0.04 1 613 75 75 GLY CA C 44.901 0.04 1 614 75 75 GLY N N 103.834 0.05 1 615 76 76 ALA H H 8.079 0.02 1 616 76 76 ALA HA H 5.025 0.02 1 617 76 76 ALA HB H 1.457 0.02 1 618 76 76 ALA HB H 1.967 0.02 1 619 76 76 ALA CA C 48.416 0.04 1 620 76 76 ALA CB C 18.650 0.04 1 621 76 76 ALA N N 127.152 0.05 1 622 77 77 PRO HA H 5.024 0.02 1 623 77 77 PRO HB2 H 2.358 0.02 2 624 77 77 PRO HD2 H 3.933 0.02 2 625 77 77 PRO HD3 H 4.024 0.02 2 626 77 77 PRO C C 177.255 0.04 1 627 77 77 PRO CA C 61.541 0.04 1 628 77 77 PRO CB C 32.010 0.04 1 629 77 77 PRO CD C 50.643 0.04 1 630 78 78 LEU H H 7.610 0.02 1 631 78 78 LEU HA H 4.421 0.02 1 632 78 78 LEU HB2 H 1.484 0.02 2 633 78 78 LEU HB3 H 1.807 0.02 2 634 78 78 LEU HD1 H 0.720 0.02 1 635 78 78 LEU C C 177.820 0.04 1 636 78 78 LEU CA C 54.510 0.04 1 637 78 78 LEU CB C 41.502 0.04 1 638 78 78 LEU CD1 C 22.166 0.04 2 639 78 78 LEU N N 119.231 0.05 1 640 79 79 LYS H H 8.352 0.02 1 641 79 79 LYS HA H 4.186 0.02 1 642 79 79 LYS HB2 H 1.862 0.02 2 643 79 79 LYS C C 177.074 0.04 1 644 79 79 LYS CA C 58.686 0.04 1 645 79 79 LYS CB C 31.728 0.04 1 646 79 79 LYS N N 123.342 0.05 1 647 80 80 GLY H H 8.449 0.02 1 648 80 80 GLY HA2 H 3.930 0.02 2 649 80 80 GLY HA3 H 4.175 0.02 2 650 80 80 GLY C C 174.285 0.04 1 651 80 80 GLY CA C 45.252 0.04 1 652 80 80 GLY N N 114.134 0.05 1 653 81 81 LEU H H 7.616 0.02 1 654 81 81 LEU HA H 4.581 0.02 1 655 81 81 LEU HB2 H 1.620 0.02 2 656 81 81 LEU HB3 H 1.835 0.02 2 657 81 81 LEU HD1 H 0.895 0.02 1 658 81 81 LEU C C 178.412 0.04 1 659 81 81 LEU CA C 54.510 0.04 1 660 81 81 LEU CB C 42.088 0.04 1 661 81 81 LEU CD1 C 22.166 0.04 2 662 81 81 LEU N N 121.697 0.05 1 663 82 82 SER H H 9.495 0.02 1 664 82 82 SER HA H 4.359 0.02 1 665 82 82 SER HB2 H 4.164 0.02 2 666 82 82 SER C C 173.379 0.04 1 667 82 82 SER CA C 57.088 0.04 1 668 82 82 SER CB C 64.471 0.04 1 669 82 82 SER N N 120.291 0.05 1 670 83 83 GLN H H 9.317 0.02 1 671 83 83 GLN HA H 3.934 0.02 1 672 83 83 GLN HB2 H 2.155 0.02 2 673 83 83 GLN HB3 H 2.358 0.02 2 674 83 83 GLN HG2 H 2.425 0.02 2 675 83 83 GLN HG3 H 2.596 0.02 2 676 83 83 GLN C C 177.301 0.04 1 677 83 83 GLN CA C 59.637 0.04 1 678 83 83 GLN CB C 27.791 0.04 1 679 83 83 GLN CG C 32.595 0.04 1 680 83 83 GLN N N 121.706 0.05 1 681 84 84 GLN H H 8.667 0.02 1 682 84 84 GLN HA H 4.091 0.02 1 683 84 84 GLN HB2 H 2.068 0.02 2 684 84 84 GLN HB3 H 2.154 0.02 2 685 84 84 GLN HG2 H 2.493 0.02 2 686 84 84 GLN HG3 H 2.548 0.02 2 687 84 84 GLN C C 177.746 0.04 1 688 84 84 GLN CA C 58.612 0.04 1 689 84 84 GLN CB C 27.556 0.04 1 690 84 84 GLN CG C 33.416 0.04 1 691 84 84 GLN N N 116.789 0.05 1 692 85 85 ASP H H 7.869 0.02 1 693 85 85 ASP HA H 4.582 0.02 1 694 85 85 ASP HB2 H 2.662 0.02 2 695 85 85 ASP HB3 H 2.924 0.02 2 696 85 85 ASP C C 178.893 0.04 1 697 85 85 ASP CA C 56.737 0.04 1 698 85 85 ASP CB C 39.978 0.04 1 699 85 85 ASP N N 121.760 0.05 1 700 86 86 VAL H H 8.511 0.02 1 701 86 86 VAL HA H 3.423 0.02 1 702 86 86 VAL HB H 2.216 0.02 1 703 86 86 VAL HG1 H 0.396 0.02 1 704 86 86 VAL HG2 H 0.998 0.02 1 705 86 86 VAL C C 176.669 0.04 1 706 86 86 VAL CA C 67.166 0.04 1 707 86 86 VAL CB C 30.955 0.04 1 708 86 86 VAL CG1 C 21.814 0.04 2 709 86 86 VAL CG2 C 24.041 0.04 2 710 86 86 VAL N N 124.929 0.05 1 711 87 87 ILE H H 8.086 0.02 1 712 87 87 ILE HA H 3.658 0.02 1 713 87 87 ILE HB H 2.098 0.02 1 714 87 87 ILE HD1 H 1.054 0.02 1 715 87 87 ILE HG12 H 1.404 0.02 2 716 87 87 ILE HG2 H 1.024 0.02 1 717 87 87 ILE C C 178.560 0.04 1 718 87 87 ILE CA C 65.620 0.04 1 719 87 87 ILE CB C 37.517 0.04 1 720 87 87 ILE CD1 C 13.259 0.04 1 721 87 87 ILE CG1 C 29.431 0.04 1 722 87 87 ILE CG2 C 16.277 0.04 1 723 87 87 ILE N N 119.938 0.05 1 724 88 88 SER H H 8.144 0.02 1 725 88 88 SER HA H 4.164 0.02 1 726 88 88 SER HB2 H 3.980 0.02 2 727 88 88 SER HB3 H 4.032 0.02 2 728 88 88 SER C C 174.600 0.04 1 729 88 88 SER CA C 61.307 0.04 1 730 88 88 SER CB C 62.479 0.04 1 731 88 88 SER N N 113.860 0.05 1 732 89 89 ALA H H 7.958 0.02 1 733 89 89 ALA HA H 4.127 0.02 1 734 89 89 ALA HB H 1.395 0.02 1 735 89 89 ALA C C 179.337 0.04 1 736 89 89 ALA CA C 54.276 0.04 1 737 89 89 ALA CB C 16.892 0.04 1 738 89 89 ALA N N 124.577 0.05 1 739 90 90 LEU H H 7.853 0.02 1 740 90 90 LEU HA H 4.079 0.02 1 741 90 90 LEU HB2 H 1.457 0.02 2 742 90 90 LEU HB3 H 1.786 0.02 2 743 90 90 LEU HD1 H 0.420 0.02 1 744 90 90 LEU HD2 H 0.783 0.02 1 745 90 90 LEU HG H 1.610 0.02 1 746 90 90 LEU C C 176.885 0.04 1 747 90 90 LEU CA C 55.916 0.04 1 748 90 90 LEU CB C 41.502 0.04 1 749 90 90 LEU CD1 C 25.798 0.04 2 750 90 90 LEU CD2 C 23.455 0.04 2 751 90 90 LEU CG C 26.619 0.04 1 752 90 90 LEU N N 116.078 0.05 1 753 91 91 ARG H H 7.816 0.02 1 754 91 91 ARG HA H 4.398 0.02 1 755 91 91 ARG HB2 H 1.925 0.02 2 756 91 91 ARG HB3 H 2.040 0.02 2 757 91 91 ARG HD2 H 3.259 0.02 2 758 91 91 ARG HG2 H 1.739 0.02 2 759 91 91 ARG HG3 H 1.890 0.02 2 760 91 91 ARG C C 176.897 0.04 1 761 91 91 ARG CA C 56.619 0.04 1 762 91 91 ARG CB C 29.783 0.04 1 763 91 91 ARG CD C 43.260 0.04 1 764 91 91 ARG CG C 27.205 0.04 1 765 91 91 ARG N N 119.435 0.05 1 766 92 92 GLY H H 7.726 0.02 1 767 92 92 GLY HA2 H 4.071 0.02 2 768 92 92 GLY C C 173.580 0.04 1 769 92 92 GLY CA C 44.666 0.04 1 770 92 92 GLY N N 106.399 0.05 1 771 93 93 THR H H 8.203 0.02 1 772 93 93 THR HA H 4.317 0.02 1 773 93 93 THR HB H 4.424 0.02 1 774 93 93 THR HG2 H 1.246 0.02 1 775 93 93 THR C C 174.097 0.04 1 776 93 93 THR CA C 61.776 0.04 1 777 93 93 THR CB C 69.276 0.04 1 778 93 93 THR CG2 C 21.570 0.04 1 779 93 93 THR N N 111.389 0.05 1 780 94 94 ALA H H 8.074 0.02 1 781 94 94 ALA HA H 4.698 0.02 1 782 94 94 ALA HB H 1.414 0.02 1 783 94 94 ALA CA C 50.291 0.04 1 784 94 94 ALA CB C 17.478 0.04 1 785 94 94 ALA N N 127.141 0.05 1 786 95 95 PRO HA H 4.265 0.02 1 787 95 95 PRO HB2 H 2.420 0.02 2 788 95 95 PRO HD2 H 3.907 0.02 2 789 95 95 PRO HG2 H 1.965 0.02 2 790 95 95 PRO HG3 H 2.167 0.02 2 791 95 95 PRO C C 175.433 0.04 1 792 95 95 PRO CA C 64.588 0.04 1 793 95 95 PRO CB C 31.892 0.04 1 794 96 96 GLU H H 7.254 0.02 1 795 96 96 GLU HA H 4.706 0.02 1 796 96 96 GLU HB2 H 1.669 0.02 2 797 96 96 GLU HB3 H 1.791 0.02 2 798 96 96 GLU HG2 H 1.698 0.02 2 799 96 96 GLU HG3 H 1.813 0.02 2 800 96 96 GLU C C 174.822 0.04 1 801 96 96 GLU CA C 54.276 0.04 1 802 96 96 GLU CB C 31.072 0.04 1 803 96 96 GLU CG C 35.994 0.04 1 804 96 96 GLU N N 115.608 0.05 1 805 97 97 VAL H H 9.058 0.02 1 806 97 97 VAL HA H 4.568 0.02 1 807 97 97 VAL HB H 1.904 0.02 1 808 97 97 VAL HG1 H 0.907 0.02 1 809 97 97 VAL HG2 H 0.973 0.02 1 810 97 97 VAL C C 173.860 0.04 1 811 97 97 VAL CA C 60.838 0.04 1 812 97 97 VAL CB C 34.588 0.04 1 813 97 97 VAL CG1 C 21.462 0.04 2 814 97 97 VAL CG2 C 21.462 0.04 2 815 97 97 VAL N N 126.510 0.05 1 816 98 98 SER H H 8.566 0.02 1 817 98 98 SER HA H 5.043 0.02 1 818 98 98 SER HB2 H 3.806 0.02 2 819 98 98 SER C C 173.744 0.04 1 820 98 98 SER CA C 56.737 0.04 1 821 98 98 SER CB C 63.182 0.04 1 822 98 98 SER N N 121.589 0.05 1 823 99 99 LEU H H 9.335 0.02 1 824 99 99 LEU HA H 5.090 0.02 1 825 99 99 LEU HB2 H 1.182 0.02 2 826 99 99 LEU HB3 H 1.910 0.02 2 827 99 99 LEU HD1 H 0.875 0.02 1 828 99 99 LEU HG H 1.704 0.02 1 829 99 99 LEU C C 174.119 0.04 1 830 99 99 LEU CA C 52.869 0.04 1 831 99 99 LEU CB C 43.846 0.04 1 832 99 99 LEU CD1 C 25.418 0.04 2 833 99 99 LEU CG C 26.384 0.04 1 834 99 99 LEU N N 128.383 0.05 1 835 100 100 LEU H H 8.478 0.02 1 836 100 100 LEU HA H 4.894 0.02 1 837 100 100 LEU HB2 H 1.341 0.02 2 838 100 100 LEU HB3 H 1.742 0.02 2 839 100 100 LEU HD1 H 0.849 0.02 1 840 100 100 LEU HD2 H 0.848 0.02 1 841 100 100 LEU HG H 1.341 0.02 1 842 100 100 LEU C C 174.462 0.04 1 843 100 100 LEU CA C 53.811 0.04 1 844 100 100 LEU CB C 43.494 0.04 1 845 100 100 LEU CD1 C 25.564 0.04 2 846 100 100 LEU CD2 C 22.634 0.04 2 847 100 100 LEU CG C 27.088 0.04 1 848 100 100 LEU N N 125.578 0.05 1 849 101 101 LEU H H 9.051 0.02 1 850 101 101 LEU HA H 5.345 0.02 1 851 101 101 LEU HB2 H 0.483 0.02 2 852 101 101 LEU HB3 H 0.936 0.02 2 853 101 101 LEU HD1 H 0.682 0.02 1 854 101 101 LEU HD2 H 0.727 0.02 1 855 101 101 LEU HG H 1.261 0.02 1 856 101 101 LEU C C 174.045 0.04 1 857 101 101 LEU CA C 52.987 0.04 1 858 101 101 LEU CB C 44.783 0.04 1 859 101 101 LEU CD1 C 25.989 0.04 2 860 101 101 LEU CD2 C 27.205 0.04 2 861 101 101 LEU CG C 27.361 0.04 1 862 101 101 LEU N N 128.921 0.05 1 863 102 102 CYS H H 9.162 0.02 1 864 102 102 CYS HA H 5.377 0.02 1 865 102 102 CYS HB2 H 2.351 0.02 2 866 102 102 CYS HB3 H 3.053 0.02 2 867 102 102 CYS C C 172.453 0.04 1 868 102 102 CYS CA C 55.916 0.04 1 869 102 102 CYS CB C 29.783 0.04 1 870 102 102 CYS N N 117.753 0.05 1 871 103 103 ARG H H 8.783 0.02 1 872 103 103 ARG HA H 5.200 0.02 1 873 103 103 ARG HB2 H 2.029 0.02 2 874 103 103 ARG HD2 H 3.022 0.02 2 875 103 103 ARG HE H 7.389 0.02 1 876 103 103 ARG HG2 H 1.606 0.02 2 877 103 103 ARG CA C 52.049 0.04 1 878 103 103 ARG N N 132.130 0.05 1 879 103 103 ARG NH1 N 76.029 0.05 2 880 104 104 PRO HB2 H 1.907 0.02 2 881 105 105 ALA H H 8.428 0.02 1 882 105 105 ALA HA H 4.486 0.02 1 883 105 105 ALA HB H 1.441 0.02 1 884 105 105 ALA CA C 50.408 0.04 1 885 105 105 ALA CB C 16.306 0.04 1 886 105 105 ALA N N 125.032 0.05 1 887 106 106 PRO HA H 4.340 0.02 1 888 106 106 PRO HB2 H 2.347 0.02 2 889 106 106 PRO HD2 H 3.631 0.02 2 890 106 106 PRO HD3 H 3.949 0.02 2 891 106 106 PRO HG2 H 1.895 0.02 2 892 106 106 PRO C C 177.598 0.04 1 893 106 106 PRO CA C 63.651 0.04 1 894 106 106 PRO CB C 31.067 0.04 1 895 106 106 PRO CD C 49.940 0.04 1 896 107 107 GLY H H 8.901 0.02 1 897 107 107 GLY HA2 H 3.716 0.02 2 898 107 107 GLY HA3 H 4.213 0.02 2 899 107 107 GLY C C 174.285 0.04 1 900 107 107 GLY CA C 44.666 0.04 1 901 107 107 GLY N N 112.736 0.05 1 902 108 108 VAL H H 7.604 0.02 1 903 108 108 VAL HA H 3.772 0.02 1 904 108 108 VAL HB H 1.976 0.02 1 905 108 108 VAL HG1 H 0.836 0.02 1 906 108 108 VAL HG2 H 0.995 0.02 1 907 108 108 VAL C C 175.673 0.04 1 908 108 108 VAL CA C 65.174 0.04 1 909 108 108 VAL CB C 31.775 0.04 1 910 108 108 VAL CG2 C 22.869 0.04 2 911 108 108 VAL N N 121.760 0.05 1 912 109 109 LEU H H 8.378 0.02 1 913 109 109 LEU HA H 4.794 0.02 1 914 109 109 LEU HB2 H 1.083 0.02 2 915 109 109 LEU HB3 H 1.426 0.02 2 916 109 109 LEU HD1 H 0.282 0.02 1 917 109 109 LEU HD2 H 0.545 0.02 1 918 109 109 LEU HG H 0.280 0.02 1 919 109 109 LEU C C 176.377 0.04 1 920 109 109 LEU CA C 50.512 0.04 1 921 109 109 LEU CB C 41.971 0.04 1 922 109 109 LEU CD1 C 24.978 0.04 2 923 109 109 LEU CD2 C 22.400 0.04 2 924 109 109 LEU CG C 24.978 0.04 1 925 109 109 LEU N N 118.596 0.05 1 926 110 110 PRO HA H 4.443 0.02 1 927 110 110 PRO HB2 H 2.341 0.02 2 928 110 110 PRO HG2 H 1.983 0.02 2 929 110 110 PRO CA C 62.700 0.04 1 930 110 110 PRO CB C 31.595 0.04 1 931 111 111 GLU H H 8.511 0.02 1 932 111 111 GLU HA H 4.297 0.02 1 933 111 111 GLU HB2 H 2.085 0.02 2 934 111 111 GLU C C 176.783 0.04 1 935 111 111 GLU CA C 56.205 0.04 1 936 111 111 GLU CB C 29.492 0.04 1 937 111 111 GLU N N 121.639 0.05 1 938 112 112 ILE H H 8.689 0.02 1 939 112 112 ILE HA H 3.982 0.02 1 940 112 112 ILE HB H 1.687 0.02 1 941 112 112 ILE HD1 H 0.804 0.02 1 942 112 112 ILE HG12 H 1.155 0.02 1 943 112 112 ILE HG13 H 1.533 0.02 1 944 112 112 ILE HG2 H 0.841 0.02 1 945 112 112 ILE C C 175.227 0.04 1 946 112 112 ILE CA C 61.424 0.04 1 947 112 112 ILE CB C 38.572 0.04 1 948 112 112 ILE CD1 C 13.611 0.04 1 949 112 112 ILE CG1 C 27.439 0.04 1 950 112 112 ILE CG2 C 17.478 0.04 1 951 112 112 ILE N N 124.890 0.05 1 952 113 113 ASP H H 8.534 0.02 1 953 113 113 ASP HA H 4.702 0.02 1 954 113 113 ASP HB2 H 2.597 0.02 2 955 113 113 ASP HB3 H 2.715 0.02 2 956 113 113 ASP C C 174.974 0.04 1 957 113 113 ASP CA C 53.807 0.04 1 958 113 113 ASP CB C 40.799 0.04 1 959 113 113 ASP N N 125.627 0.05 1 960 114 114 THR H H 7.921 0.02 1 961 114 114 THR HA H 4.655 0.02 1 962 114 114 THR HB H 4.180 0.02 1 963 114 114 THR HG2 H 1.243 0.02 1 964 114 114 THR CA C 59.198 0.04 1 965 114 114 THR CB C 69.393 0.04 1 966 114 114 THR CG2 C 20.877 0.04 1 967 114 114 THR N N 116.946 0.05 1 968 115 115 PRO HA H 4.460 0.02 1 969 115 115 PRO HB2 H 2.374 0.02 2 970 115 115 PRO HG2 H 2.015 0.02 2 971 115 115 PRO C C 177.190 0.04 1 972 115 115 PRO CA C 63.219 0.04 1 973 115 115 PRO CB C 31.613 0.04 1 974 116 116 GLY H H 8.506 0.02 1 975 116 116 GLY HA2 H 3.908 0.02 2 976 116 116 GLY HA3 H 4.049 0.02 2 977 116 116 GLY C C 173.527 0.04 1 978 116 116 GLY CA C 44.979 0.04 1 979 116 116 GLY N N 109.614 0.05 1 980 117 117 ASN H H 8.331 0.02 1 981 117 117 ASN HA H 4.903 0.02 1 982 117 117 ASN HB2 H 2.584 0.02 2 983 117 117 ASN CA C 53.807 0.04 1 984 117 117 ASN N N 119.231 0.05 1 stop_ save_