data_15949 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C Resonance Assignments of the Reduced and Active Form of Human Protein Tyrosine Phosphatase, PRL-1 ; _BMRB_accession_number 15949 _BMRB_flat_file_name bmr15949.str _Entry_type original _Submission_date 2008-09-10 _Accession_date 2008-09-10 _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 Skinner Andria L. . 2 Laurence Jennifer S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 "13C chemical shifts" 632 "15N chemical shifts" 148 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-20 update BMRB 'added PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2009-01-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5455 'PRL-1 WT NMR Assignments' 6080 'PRL-1 WT NMR Assignments' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N, 13C resonance assignments of the reduced and active form of human Protein Tyrosine Phosphatase, PRL-1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636948 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Skinner Andria L. . 2 Laurence Jennifer S. . 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 61 _Page_last 65 _Year 2009 _Details . loop_ _Keyword 'drug screening' oxidation PRL-1 PTPase redox reduction 'resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PRL-1 C170-171S monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PRL-1-C170-171S $PRL-1-C170-171S stop_ _System_molecular_weight 19815 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PRL-1-C170-171S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PRL-1-C170-171S _Molecular_mass 19815 _Mol_thiol_state 'all free' loop_ _Biological_function 'protein tyrosine phosphatase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; MARMNRPAPVEVTYKNMRFL ITHNPTNATLNKFIEELKKY GVTTIVRVCEATYDTTLVEK EGIHVLDWPFDDGAPPSNQI VDDWLSLVKIKFREEPGCCI AVHCVAGLGRAPVLVALALI EGGMKYEDAVQFIRQKRRGA FNSKQLLYLEKYRPKMRLRF KDSNGHRNNSSIQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ARG 4 MET 5 ASN 6 ARG 7 PRO 8 ALA 9 PRO 10 VAL 11 GLU 12 VAL 13 THR 14 TYR 15 LYS 16 ASN 17 MET 18 ARG 19 PHE 20 LEU 21 ILE 22 THR 23 HIS 24 ASN 25 PRO 26 THR 27 ASN 28 ALA 29 THR 30 LEU 31 ASN 32 LYS 33 PHE 34 ILE 35 GLU 36 GLU 37 LEU 38 LYS 39 LYS 40 TYR 41 GLY 42 VAL 43 THR 44 THR 45 ILE 46 VAL 47 ARG 48 VAL 49 CYS 50 GLU 51 ALA 52 THR 53 TYR 54 ASP 55 THR 56 THR 57 LEU 58 VAL 59 GLU 60 LYS 61 GLU 62 GLY 63 ILE 64 HIS 65 VAL 66 LEU 67 ASP 68 TRP 69 PRO 70 PHE 71 ASP 72 ASP 73 GLY 74 ALA 75 PRO 76 PRO 77 SER 78 ASN 79 GLN 80 ILE 81 VAL 82 ASP 83 ASP 84 TRP 85 LEU 86 SER 87 LEU 88 VAL 89 LYS 90 ILE 91 LYS 92 PHE 93 ARG 94 GLU 95 GLU 96 PRO 97 GLY 98 CYS 99 CYS 100 ILE 101 ALA 102 VAL 103 HIS 104 CYS 105 VAL 106 ALA 107 GLY 108 LEU 109 GLY 110 ARG 111 ALA 112 PRO 113 VAL 114 LEU 115 VAL 116 ALA 117 LEU 118 ALA 119 LEU 120 ILE 121 GLU 122 GLY 123 GLY 124 MET 125 LYS 126 TYR 127 GLU 128 ASP 129 ALA 130 VAL 131 GLN 132 PHE 133 ILE 134 ARG 135 GLN 136 LYS 137 ARG 138 ARG 139 GLY 140 ALA 141 PHE 142 ASN 143 SER 144 LYS 145 GLN 146 LEU 147 LEU 148 TYR 149 LEU 150 GLU 151 LYS 152 TYR 153 ARG 154 PRO 155 LYS 156 MET 157 ARG 158 LEU 159 ARG 160 PHE 161 LYS 162 ASP 163 SER 164 ASN 165 GLY 166 HIS 167 ARG 168 ASN 169 ASN 170 SER 171 SER 172 ILE 173 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 1RXD "Crystal Structure Of Human Protein Tyrosine Phosphatase 4a1" 91.91 159 97.48 97.48 3.27e-110 PDB 1X24 "Prl-1 (Ptp4a)" 92.49 180 100.00 100.00 2.22e-115 PDB 1ZCK "Native Structure Prl-1 (Ptp4a1)" 89.02 154 98.05 98.05 4.21e-107 PDB 1ZCL "Prl-1 C104s Mutant In Complex With Sulfate" 92.49 180 99.38 99.38 3.12e-114 PDB 3RZ2 "Crystal Of Prl-1 Complexed With Peptide" 97.69 189 100.00 100.00 5.49e-123 DBJ BAC38233 "unnamed protein product [Mus musculus]" 100.00 173 98.84 98.84 4.40e-124 DBJ BAE28460 "unnamed protein product [Mus musculus]" 100.00 173 98.84 98.84 4.40e-124 DBJ BAE29619 "unnamed protein product [Mus musculus]" 100.00 173 98.84 98.84 4.40e-124 DBJ BAE30480 "unnamed protein product [Mus musculus]" 100.00 173 98.84 98.84 4.40e-124 DBJ BAE90330 "unnamed protein product [Macaca fascicularis]" 100.00 173 98.84 98.84 4.40e-124 EMBL CAH18292 "hypothetical protein [Homo sapiens]" 100.00 173 98.84 98.84 4.40e-124 EMBL CAH92262 "hypothetical protein [Pongo abelii]" 100.00 173 97.69 97.69 3.30e-122 GB AAA41935 "tyrosine phosphatase [Rattus norvegicus]" 100.00 173 98.84 98.84 4.40e-124 GB AAB40597 "protein tyrosine phosphatase PTPCAAX1 [Homo sapiens]" 100.00 173 98.84 98.84 4.40e-124 GB AAB58913 "protein tyrosine phosphatase [Mus musculus]" 100.00 173 98.84 98.84 4.40e-124 GB AAC39836 "tyrosine phosphatase [Homo sapiens]" 100.00 173 98.84 98.84 4.40e-124 GB AAF05715 "protein tyrosine phosphatase [Macaca fascicularis]" 100.00 173 98.84 98.84 4.40e-124 PIR A56059 "protein-tyrosine-phosphatase (EC 3.1.3.48) PRL-1 - rat" 100.00 173 98.84 98.84 4.40e-124 REF NP_001126324 "protein tyrosine phosphatase type IVA 1 [Pongo abelii]" 100.00 173 97.69 97.69 3.30e-122 REF NP_001193053 "protein tyrosine phosphatase type IVA 1 [Bos taurus]" 100.00 173 97.11 98.84 2.18e-122 REF NP_001233568 "protein tyrosine phosphatase type IVA 1 [Pan troglodytes]" 100.00 173 98.84 98.84 4.40e-124 REF NP_003454 "protein tyrosine phosphatase type IVA 1 [Homo sapiens]" 100.00 173 98.84 98.84 4.40e-124 REF NP_035330 "protein tyrosine phosphatase type IVA 1 [Mus musculus]" 100.00 173 98.84 98.84 4.40e-124 SP Q5R7J8 "RecName: Full=Protein tyrosine phosphatase type IVA 1; AltName: Full=Protein-tyrosine phosphatase 4a1; AltName: Full=Protein-ty" 100.00 173 97.69 97.69 3.30e-122 SP Q63739 "RecName: Full=Protein tyrosine phosphatase type IVA 1; AltName: Full=Protein-tyrosine phosphatase 4a1; AltName: Full=Protein-ty" 100.00 173 98.84 98.84 4.40e-124 SP Q78EG7 "RecName: Full=Protein tyrosine phosphatase type IVA 1; AltName: Full=Protein-tyrosine phosphatase 4a1; AltName: Full=Protein-ty" 100.00 173 98.84 98.84 4.40e-124 SP Q93096 "RecName: Full=Protein tyrosine phosphatase type IVA 1; AltName: Full=PTP(CAAXI); AltName: Full=Protein-tyrosine phosphatase 4a1" 100.00 173 98.84 98.84 4.40e-124 SP Q9TSM6 "RecName: Full=Protein tyrosine phosphatase type IVA 1; AltName: Full=Protein-tyrosine phosphatase 4a1; AltName: Full=Protein-ty" 100.00 173 98.84 98.84 4.40e-124 TPG DAA26421 "TPA: protein tyrosine phosphatase type IVA, member 1 isoform 1 [Bos taurus]" 100.00 173 97.11 98.84 2.18e-122 TPG DAA26422 "TPA: protein tyrosine phosphatase type IVA, member 1 isoform 2 [Bos taurus]" 100.00 173 97.11 98.84 2.18e-122 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $PRL-1-C170-171S 'E. coli' 562 Eubacteria . Escherichia coli BL21(DE3) 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 $PRL-1-C170-171S 'recombinant technology' . Escherichia coli BL21(DE3) pET32XaLIC 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 $PRL-1-C170-171S . mM . 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PISTACHIO _Saveframe_category software _Name PISTACHIO _Version PINE loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Bahrami, Wang, Assadi and Markley' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details 'Used through the PINE server' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.169 . M pH 6.5 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HNCO' '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 PRL-1-C170-171S _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 ALA C C 178.201 0 . 2 2 2 ALA CA C 52.589 0 . 3 2 2 ALA CB C 19.21 0 . 4 3 3 ARG H H 8.343 0.015 . 5 3 3 ARG C C 183.336 0 . 6 3 3 ARG CA C 53.374 0.062 . 7 3 3 ARG CB C 38.858 0 . 8 3 3 ARG N N 120.791 0.078 . 9 4 4 MET H H 7.911 0.004 . 10 4 4 MET CA C 58.868 0 . 11 4 4 MET CB C 31.999 0 . 12 4 4 MET N N 120.428 0.055 . 13 5 5 ASN C C 182.006 0 . 14 5 5 ASN CA C 53.212 0.07 . 15 5 5 ASN CB C 39.038 0.036 . 16 6 6 ARG H H 8.166 0.003 . 17 6 6 ARG CA C 54.029 0 . 18 6 6 ARG CB C 30 0 . 19 6 6 ARG N N 122.451 0.088 . 20 9 9 PRO C C 181.54 0 . 21 9 9 PRO CA C 62.847 0.047 . 22 9 9 PRO CB C 32.317 0.04 . 23 9 9 PRO CG C 27.213 0 . 24 10 10 VAL H H 8.047 0.002 . 25 10 10 VAL C C 183.861 0 . 26 10 10 VAL CA C 60.727 0.014 . 27 10 10 VAL CB C 34.74 0.048 . 28 10 10 VAL CG1 C 21.169 0 . 29 10 10 VAL CG2 C 21.169 0 . 30 10 10 VAL N N 118.191 0.066 . 31 11 11 GLU H H 8.65 0.002 . 32 11 11 GLU C C 181.608 0 . 33 11 11 GLU CA C 54.835 0.023 . 34 11 11 GLU CB C 32.05 0.044 . 35 11 11 GLU CG C 37.091 0 . 36 11 11 GLU N N 129.67 0.067 . 37 12 12 VAL H H 9.208 0.003 . 38 12 12 VAL C C 182.976 0 . 39 12 12 VAL CA C 61.736 0.038 . 40 12 12 VAL CB C 34.892 0.024 . 41 12 12 VAL CG1 C 21.688 0 . 42 12 12 VAL CG2 C 20.075 0 . 43 12 12 VAL N N 126.86 0.064 . 44 13 13 THR H H 8.655 0.019 . 45 13 13 THR C C 183.717 0 . 46 13 13 THR CA C 60.526 0.005 . 47 13 13 THR CB C 70.618 0.021 . 48 13 13 THR CG2 C 21.766 0 . 49 13 13 THR N N 122.23 0.06 . 50 14 14 TYR H H 8.259 0.002 . 51 14 14 TYR C C 183.932 0 . 52 14 14 TYR CA C 57.949 0.057 . 53 14 14 TYR CB C 41.402 0.042 . 54 14 14 TYR N N 124.136 0.061 . 55 15 15 LYS H H 8.853 0.002 . 56 15 15 LYS C C 181.766 0 . 57 15 15 LYS CA C 58.189 0.055 . 58 15 15 LYS CB C 29.274 0.018 . 59 15 15 LYS CG C 24.582 0 . 60 15 15 LYS N N 125.445 0.061 . 61 16 16 ASN H H 8.19 0.002 . 62 16 16 ASN C C 183.565 0 . 63 16 16 ASN CA C 53.416 0.041 . 64 16 16 ASN CB C 37.067 0.056 . 65 16 16 ASN N N 119.282 0.075 . 66 17 17 MET H H 8.324 0.003 . 67 17 17 MET C C 182.631 0 . 68 17 17 MET CA C 54.915 0.119 . 69 17 17 MET CB C 35.159 0.045 . 70 17 17 MET CG C 32.209 0 . 71 17 17 MET N N 119.3 0.063 . 72 18 18 ARG H H 5.924 0.002 . 73 18 18 ARG C C 183.962 0 . 74 18 18 ARG CA C 56.639 0.067 . 75 18 18 ARG CB C 33.619 0.04 . 76 18 18 ARG CD C 44.039 0 . 77 18 18 ARG CG C 27.586 0 . 78 18 18 ARG N N 122.271 0.064 . 79 19 19 PHE H H 9.185 0.001 . 80 19 19 PHE C C 183.002 0 . 81 19 19 PHE CA C 55.517 0.032 . 82 19 19 PHE CB C 44.073 0.075 . 83 19 19 PHE N N 121.057 0.057 . 84 20 20 LEU H H 8.558 0.004 . 85 20 20 LEU C C 181.55 0 . 86 20 20 LEU CA C 52.692 0.071 . 87 20 20 LEU CB C 46.906 0.057 . 88 20 20 LEU CD1 C 25.69 0 . 89 20 20 LEU CD2 C 22.087 0 . 90 20 20 LEU CG C 26.722 0 . 91 20 20 LEU N N 123.735 0.094 . 92 21 21 ILE H H 9.17 0.003 . 93 21 21 ILE C C 177.871 0 . 94 21 21 ILE CA C 60.132 0.585 . 95 21 21 ILE CB C 38.141 0 . 96 21 21 ILE CD1 C 13.409 0 . 97 21 21 ILE CG1 C 29.788 0 . 98 21 21 ILE CG2 C 17.499 0 . 99 21 21 ILE N N 126.672 0.055 . 100 22 22 THR H H 7.812 0.01 . 101 22 22 THR C C 185.208 0 . 102 22 22 THR CA C 59.049 0.032 . 103 22 22 THR CB C 70.448 0.022 . 104 22 22 THR CG2 C 20.063 0 . 105 22 22 THR N N 120.259 0.076 . 106 23 23 HIS H H 8.24 0.004 . 107 23 23 HIS C C 184.204 0 . 108 23 23 HIS CA C 54.727 0.03 . 109 23 23 HIS CB C 31.805 0.114 . 110 23 23 HIS N N 118.884 0.07 . 111 24 24 ASN H H 8.001 0.008 . 112 24 24 ASN CA C 50.373 0 . 113 24 24 ASN CB C 39.604 0 . 114 24 24 ASN N N 118.053 0.078 . 115 25 25 PRO C C 183.517 0 . 116 25 25 PRO CA C 61.881 0.033 . 117 25 25 PRO CB C 31.966 0.047 . 118 25 25 PRO CG C 23.808 0 . 119 26 26 THR H H 6.852 0.001 . 120 26 26 THR CA C 59.044 0 . 121 26 26 THR CB C 72.254 0 . 122 26 26 THR N N 104.926 0.093 . 123 27 27 ASN C C 184.274 0 . 124 27 27 ASN CA C 53.806 0 . 125 27 27 ASN CB C 42.423 0.042 . 126 28 28 ALA H H 8.279 0.009 . 127 28 28 ALA C C 178.053 0 . 128 28 28 ALA CA C 53.883 0.53 . 129 28 28 ALA CB C 19.028 0.066 . 130 28 28 ALA N N 126.144 0.148 . 131 29 29 THR H H 7.436 0.001 . 132 29 29 THR C C 181.668 0 . 133 29 29 THR CA C 60.568 0.068 . 134 29 29 THR CB C 69.122 0.004 . 135 29 29 THR CG2 C 21.811 0 . 136 29 29 THR N N 106.476 0.064 . 137 30 30 LEU H H 7.297 0.002 . 138 30 30 LEU C C 179.235 0 . 139 30 30 LEU CA C 57.84 0.004 . 140 30 30 LEU CB C 42.79 0.032 . 141 30 30 LEU CG C 25.876 0 . 142 30 30 LEU N N 124.461 0.058 . 143 31 31 ASN H H 8.652 0.001 . 144 31 31 ASN C C 179.131 0 . 145 31 31 ASN CA C 57.353 0.023 . 146 31 31 ASN CB C 36.907 0.036 . 147 31 31 ASN N N 116.355 0.07 . 148 32 32 LYS H H 7.725 0.002 . 149 32 32 LYS C C 178.789 0 . 150 32 32 LYS CA C 58.136 0.041 . 151 32 32 LYS CB C 31.765 0.054 . 152 32 32 LYS CD C 28.484 0 . 153 32 32 LYS CE C 42.065 0 . 154 32 32 LYS CG C 24.597 0 . 155 32 32 LYS N N 120.851 0.063 . 156 33 33 PHE H H 7.879 0.002 . 157 33 33 PHE C C 180.387 0 . 158 33 33 PHE CA C 60.893 0.047 . 159 33 33 PHE CB C 39.684 0.06 . 160 33 33 PHE N N 122.455 0.068 . 161 34 34 ILE H H 8.665 0.002 . 162 34 34 ILE C C 179.979 0 . 163 34 34 ILE CA C 65.788 0.096 . 164 34 34 ILE CB C 37.935 0.036 . 165 34 34 ILE CD1 C 14.136 0 . 166 34 34 ILE CG1 C 30.316 0 . 167 34 34 ILE CG2 C 17.31 0 . 168 34 34 ILE N N 118.678 0.066 . 169 35 35 GLU H H 7.639 0.02 . 170 35 35 GLU CA C 59.787 0 . 171 35 35 GLU CB C 29.583 0 . 172 35 35 GLU N N 118.542 0.077 . 173 36 36 GLU C C 179.198 0 . 174 36 36 GLU CA C 59.661 0.055 . 175 36 36 GLU CB C 37.831 0 . 176 36 36 GLU CG C 36.868 0 . 177 37 37 LEU H H 7.937 0.002 . 178 37 37 LEU C C 176.88 0 . 179 37 37 LEU CA C 58.289 0.05 . 180 37 37 LEU CB C 40.442 0.044 . 181 37 37 LEU CG C 25.79 0 . 182 37 37 LEU N N 117.574 0.067 . 183 38 38 LYS H H 8.351 0.01 . 184 38 38 LYS C C 176.336 0 . 185 38 38 LYS CA C 59.77 0.033 . 186 38 38 LYS CB C 32.107 0.037 . 187 38 38 LYS CD C 29.702 0 . 188 38 38 LYS CE C 42.299 0 . 189 38 38 LYS CG C 25.906 0 . 190 38 38 LYS N N 117.928 0.068 . 191 39 39 LYS H H 7.795 0.003 . 192 39 39 LYS C C 179.17 0 . 193 39 39 LYS CA C 59.269 0.207 . 194 39 39 LYS CB C 31.738 0.078 . 195 39 39 LYS CD C 29.369 0 . 196 39 39 LYS CG C 24.595 0 . 197 39 39 LYS N N 121.942 0.066 . 198 40 40 TYR H H 7.348 0.002 . 199 40 40 TYR C C 181.309 0 . 200 40 40 TYR CA C 59.993 0.892 . 201 40 40 TYR CB C 40.296 0.052 . 202 40 40 TYR N N 114.697 0.082 . 203 41 41 GLY H H 7.899 0.001 . 204 41 41 GLY C C 181.543 0 . 205 41 41 GLY CA C 46.866 0.037 . 206 41 41 GLY N N 108.98 0.068 . 207 42 42 VAL H H 7.681 0.002 . 208 42 42 VAL C C 180.63 0 . 209 42 42 VAL CA C 62.254 0.019 . 210 42 42 VAL CB C 32.332 0.092 . 211 42 42 VAL CG1 C 23.243 0 . 212 42 42 VAL CG2 C 23.243 0 . 213 42 42 VAL N N 120.417 0.063 . 214 43 43 THR H H 7.938 0.003 . 215 43 43 THR C C 182.353 0 . 216 43 43 THR CA C 61.052 0.159 . 217 43 43 THR CB C 69.967 0.056 . 218 43 43 THR CG2 C 22.356 0 . 219 43 43 THR N N 112.98 0.067 . 220 44 44 THR H H 7.451 0.002 . 221 44 44 THR C C 185.918 0 . 222 44 44 THR CA C 62.392 0.007 . 223 44 44 THR CB C 73.615 0.032 . 224 44 44 THR CG2 C 22.086 0 . 225 44 44 THR N N 120.514 0.06 . 226 45 45 ILE H H 9.294 0.004 . 227 45 45 ILE C C 184.752 0 . 228 45 45 ILE CA C 58.484 0.066 . 229 45 45 ILE CB C 42.343 0.014 . 230 45 45 ILE CD1 C 15.824 0 . 231 45 45 ILE CG1 C 27.974 0 . 232 45 45 ILE CG2 C 17.427 0 . 233 45 45 ILE N N 125.942 0.061 . 234 46 46 VAL H H 9.04 0.007 . 235 46 46 VAL C C 183.549 0 . 236 46 46 VAL CA C 61.217 0.03 . 237 46 46 VAL CB C 32.63 0.06 . 238 46 46 VAL CG1 C 21.676 0 . 239 46 46 VAL CG2 C 21.676 0 . 240 46 46 VAL N N 127.661 0.072 . 241 47 47 ARG H H 8.923 0.002 . 242 47 47 ARG C C 181.507 0 . 243 47 47 ARG CA C 55.614 0.022 . 244 47 47 ARG CB C 31.584 0.143 . 245 47 47 ARG CD C 44.493 0 . 246 47 47 ARG CG C 26.087 0 . 247 47 47 ARG N N 129.198 0.066 . 248 48 48 VAL H H 7.475 0.009 . 249 48 48 VAL C C 183.839 0 . 250 48 48 VAL CA C 59.874 0.808 . 251 48 48 VAL CB C 29.649 0.008 . 252 48 48 VAL CG1 C 22.312 0 . 253 48 48 VAL CG2 C 19.852 0 . 254 48 48 VAL N N 116.092 0.065 . 255 49 49 CYS H H 6.94 0.008 . 256 49 49 CYS C C 185.353 0 . 257 49 49 CYS CA C 53.975 0.053 . 258 49 49 CYS CB C 34.005 0.039 . 259 49 49 CYS N N 112.128 0.076 . 260 50 50 GLU H H 8.938 0.002 . 261 50 50 GLU C C 181.342 0 . 262 50 50 GLU CA C 56.84 0.022 . 263 50 50 GLU CB C 29.31 0.115 . 264 50 50 GLU CG C 35.786 0 . 265 50 50 GLU N N 119.237 0.066 . 266 51 51 ALA H H 8.274 0.005 . 267 51 51 ALA CA C 50.47 0 . 268 51 51 ALA CB C 18.006 0 . 269 51 51 ALA N N 126.141 0.085 . 270 52 52 THR C C 183.665 0 . 271 52 52 THR CA C 61.414 0.139 . 272 52 52 THR CB C 69.455 0.044 . 273 52 52 THR CG2 C 21.105 0 . 274 53 53 TYR H H 6.886 0.017 . 275 53 53 TYR C C 183.282 0 . 276 53 53 TYR CA C 55.472 0.025 . 277 53 53 TYR CB C 39.478 0.059 . 278 53 53 TYR N N 116.153 0.077 . 279 54 54 ASP H H 9.112 0.002 . 280 54 54 ASP C C 180.156 0 . 281 54 54 ASP CA C 53.926 0.058 . 282 54 54 ASP CB C 41.503 0.03 . 283 54 54 ASP N N 123.043 0.065 . 284 55 55 THR H H 8.4 0.002 . 285 55 55 THR C C 180.717 0 . 286 55 55 THR CA C 64.097 0.024 . 287 55 55 THR CB C 68.809 0.06 . 288 55 55 THR CG2 C 23.187 0 . 289 55 55 THR N N 116.41 0.079 . 290 56 56 THR H H 8.544 0.002 . 291 56 56 THR C C 180.185 0 . 292 56 56 THR CA C 67.009 0.022 . 293 56 56 THR CB C 68.493 0.109 . 294 56 56 THR CG2 C 21.594 0 . 295 56 56 THR N N 119.408 0.067 . 296 57 57 LEU H H 8.363 0.006 . 297 57 57 LEU C C 179.127 0 . 298 57 57 LEU CA C 57.677 0.039 . 299 57 57 LEU CB C 41.959 0.032 . 300 57 57 LEU CD1 C 24.909 0 . 301 57 57 LEU CD2 C 23.018 0 . 302 57 57 LEU CG C 27.112 0 . 303 57 57 LEU N N 120.293 0.067 . 304 58 58 VAL H H 7.019 0.001 . 305 58 58 VAL CA C 65.804 0 . 306 58 58 VAL CB C 32.264 0 . 307 58 58 VAL N N 117.397 0.064 . 308 59 59 GLU C C 175.31 0 . 309 59 59 GLU CA C 58.719 0.059 . 310 59 59 GLU CB C 29.172 0.054 . 311 59 59 GLU CG C 35.939 0 . 312 60 60 LYS H H 7.948 0.001 . 313 60 60 LYS C C 179.38 0 . 314 60 60 LYS CA C 58.788 0.155 . 315 60 60 LYS CB C 32.252 0.046 . 316 60 60 LYS CD C 29.461 0 . 317 60 60 LYS CE C 42.245 0 . 318 60 60 LYS CG C 24.877 0 . 319 60 60 LYS N N 119.819 0.074 . 320 61 61 GLU H H 7.347 0.002 . 321 61 61 GLU C C 181.028 0 . 322 61 61 GLU CA C 55.351 0.046 . 323 61 61 GLU CB C 28.797 0.062 . 324 61 61 GLU CG C 35.334 0 . 325 61 61 GLU N N 116.509 0.065 . 326 62 62 GLY H H 7.897 0.003 . 327 62 62 GLY C C 183.698 0 . 328 62 62 GLY CA C 45.461 0.059 . 329 62 62 GLY N N 106.371 0.073 . 330 63 63 ILE H H 6.986 0.002 . 331 63 63 ILE C C 182.306 0 . 332 63 63 ILE CA C 60.222 0.016 . 333 63 63 ILE CB C 39.015 0.049 . 334 63 63 ILE CD1 C 14.277 0 . 335 63 63 ILE CG1 C 27.209 0 . 336 63 63 ILE CG2 C 17.699 0 . 337 63 63 ILE N N 121.404 0.055 . 338 64 64 HIS H H 7.599 0.003 . 339 64 64 HIS C C 182.998 0 . 340 64 64 HIS CA C 54.564 0.028 . 341 64 64 HIS CB C 30.488 0.053 . 342 64 64 HIS N N 123.941 0.059 . 343 65 65 VAL H H 8.567 0.002 . 344 65 65 VAL C C 182.174 0 . 345 65 65 VAL CA C 61.328 0.056 . 346 65 65 VAL CB C 32.904 0.047 . 347 65 65 VAL CG1 C 21.148 0 . 348 65 65 VAL CG2 C 21.148 0 . 349 65 65 VAL N N 125.632 0.06 . 350 66 66 LEU H H 8.836 0.003 . 351 66 66 LEU C C 183.521 0 . 352 66 66 LEU CA C 52.814 0.05 . 353 66 66 LEU CB C 42.107 0.084 . 354 66 66 LEU CD1 C 23.913 0 . 355 66 66 LEU CD2 C 21.692 0 . 356 66 66 LEU CG C 25.919 0 . 357 66 66 LEU N N 130.716 0.058 . 358 67 67 ASP H H 8.189 0.004 . 359 67 67 ASP C C 182.805 0 . 360 67 67 ASP CA C 53.194 0.023 . 361 67 67 ASP CB C 39.167 0.148 . 362 67 67 ASP N N 123.842 0.054 . 363 68 68 TRP H H 8.287 0.004 . 364 68 68 TRP CA C 53.978 0 . 365 68 68 TRP CB C 30.052 0 . 366 68 68 TRP N N 122.874 0.101 . 367 69 69 PRO C C 179.583 0 . 368 69 69 PRO CA C 63.081 0.041 . 369 69 69 PRO CB C 31.321 0.092 . 370 69 69 PRO CG C 27.625 0 . 371 70 70 PHE H H 7.284 0.002 . 372 70 70 PHE C C 183.278 0 . 373 70 70 PHE CA C 55.76 0.05 . 374 70 70 PHE CB C 38.977 0.031 . 375 70 70 PHE N N 113.866 0.075 . 376 71 71 ASP H H 8.282 0.001 . 377 71 71 ASP C C 181.752 0 . 378 71 71 ASP CA C 55.683 0.034 . 379 71 71 ASP CB C 41.075 0.03 . 380 71 71 ASP N N 120.099 0.06 . 381 72 72 ASP H H 8.402 0.003 . 382 72 72 ASP C C 181.657 0 . 383 72 72 ASP CA C 55.771 0 . 384 72 72 ASP CB C 40.821 0 . 385 72 72 ASP N N 120.181 0.069 . 386 73 73 GLY H H 7.566 0.007 . 387 73 73 GLY C C 181.723 0 . 388 73 73 GLY CA C 45.287 0.049 . 389 73 73 GLY N N 111.236 0.084 . 390 74 74 ALA H H 7.888 0.004 . 391 74 74 ALA CA C 49.849 0 . 392 74 74 ALA CB C 20.523 0 . 393 74 74 ALA N N 123.385 0.093 . 394 76 76 PRO C C 181.456 0 . 395 76 76 PRO CA C 55.939 0 . 396 76 76 PRO CB C 30.926 0 . 397 76 76 PRO CG C 24.552 0 . 398 77 77 SER H H 8.335 0.007 . 399 77 77 SER C C 183.009 0 . 400 77 77 SER CA C 56.501 0.045 . 401 77 77 SER CB C 64.491 0.326 . 402 77 77 SER N N 121.637 0.099 . 403 78 78 ASN H H 8.814 0.002 . 404 78 78 ASN C C 180.315 0 . 405 78 78 ASN CA C 56.376 0.06 . 406 78 78 ASN CB C 37.498 0.019 . 407 78 78 ASN N N 119.274 0.07 . 408 79 79 GLN H H 8.094 0.002 . 409 79 79 GLN C C 180.336 0 . 410 79 79 GLN CA C 58.809 0.099 . 411 79 79 GLN CB C 28.438 0.084 . 412 79 79 GLN CG C 33.278 0 . 413 79 79 GLN N N 118.565 0.089 . 414 80 80 ILE H H 6.986 0.001 . 415 80 80 ILE C C 180.443 0 . 416 80 80 ILE CA C 64.823 0.151 . 417 80 80 ILE CB C 37.9 0.091 . 418 80 80 ILE CD1 C 14.136 0 . 419 80 80 ILE CG1 C 29.628 0 . 420 80 80 ILE CG2 C 16.358 0 . 421 80 80 ILE N N 118.948 0.076 . 422 81 81 VAL H H 7.654 0.003 . 423 81 81 VAL C C 179.942 0 . 424 81 81 VAL CA C 68.844 0.059 . 425 81 81 VAL CB C 31.368 0.037 . 426 81 81 VAL CG1 C 23.76 0 . 427 81 81 VAL CG2 C 22.47 0 . 428 81 81 VAL N N 118.541 0.064 . 429 82 82 ASP H H 8.039 0.001 . 430 82 82 ASP C C 177.694 0 . 431 82 82 ASP CA C 57.942 0.097 . 432 82 82 ASP CB C 40.381 0.087 . 433 82 82 ASP N N 118.664 0.08 . 434 83 83 ASP H H 8.159 0.001 . 435 83 83 ASP C C 178.336 0 . 436 83 83 ASP CA C 57.588 0.045 . 437 83 83 ASP CB C 38.595 0.033 . 438 83 83 ASP N N 122.242 0.066 . 439 84 84 TRP H H 8.994 0.01 . 440 84 84 TRP C C 180.878 0 . 441 84 84 TRP CA C 59.548 0.046 . 442 84 84 TRP CB C 30.337 0.08 . 443 84 84 TRP N N 124.419 0.062 . 444 85 85 LEU H H 8.877 0.003 . 445 85 85 LEU C C 177.299 0 . 446 85 85 LEU CA C 57.808 0.025 . 447 85 85 LEU CB C 41.001 0.051 . 448 85 85 LEU CD1 C 21.799 0 . 449 85 85 LEU CD2 C 16.806 0 . 450 85 85 LEU CG C 26.891 0 . 451 85 85 LEU N N 117.434 0.057 . 452 86 86 SER H H 7.991 0.005 . 453 86 86 SER C C 184.286 0 . 454 86 86 SER CA C 62.074 0 . 455 86 86 SER CB C 63.003 0.082 . 456 86 86 SER N N 114.569 0.073 . 457 87 87 LEU H H 7.893 0.004 . 458 87 87 LEU C C 179.352 0 . 459 87 87 LEU CA C 58.309 0.056 . 460 87 87 LEU CB C 42.201 0.048 . 461 87 87 LEU CD1 C 23.996 0 . 462 87 87 LEU CD2 C 23.996 0 . 463 87 87 LEU CG C 26.909 0 . 464 87 87 LEU N N 123.321 0.185 . 465 88 88 VAL H H 8.137 0.001 . 466 88 88 VAL C C 180.426 0 . 467 88 88 VAL CA C 66.282 0.066 . 468 88 88 VAL CB C 31.642 0.22 . 469 88 88 VAL CG1 C 23.053 0 . 470 88 88 VAL CG2 C 21.872 0 . 471 88 88 VAL N N 117.111 0.06 . 472 89 89 LYS H H 7.586 0.004 . 473 89 89 LYS C C 178.49 0 . 474 89 89 LYS CA C 59.512 0.044 . 475 89 89 LYS CB C 32.724 0.053 . 476 89 89 LYS CD C 29.582 0 . 477 89 89 LYS CE C 42.3 0 . 478 89 89 LYS CG C 25.027 0 . 479 89 89 LYS N N 117.15 0.059 . 480 90 90 ILE H H 7.741 0.002 . 481 90 90 ILE C C 178.482 0 . 482 90 90 ILE CA C 64.025 0.036 . 483 90 90 ILE CB C 38.692 0.011 . 484 90 90 ILE CD1 C 13.064 0 . 485 90 90 ILE CG1 C 29.256 0 . 486 90 90 ILE CG2 C 17.225 0 . 487 90 90 ILE N N 116.232 0.069 . 488 91 91 LYS H H 8.852 0.002 . 489 91 91 LYS C C 178.584 0 . 490 91 91 LYS CA C 58.118 0.156 . 491 91 91 LYS CB C 30.498 0.063 . 492 91 91 LYS CD C 27.065 0 . 493 91 91 LYS CE C 41.859 0 . 494 91 91 LYS CG C 24.191 0 . 495 91 91 LYS N N 120.149 0.068 . 496 92 92 PHE H H 7.074 0.004 . 497 92 92 PHE C C 180.445 0 . 498 92 92 PHE CA C 59.351 0.023 . 499 92 92 PHE CB C 37.191 0.054 . 500 92 92 PHE N N 111.201 0.059 . 501 93 93 ARG H H 7.196 0.003 . 502 93 93 ARG C C 179.789 0 . 503 93 93 ARG CA C 58.051 0.113 . 504 93 93 ARG CB C 31.048 0.05 . 505 93 93 ARG CD C 43.567 0 . 506 93 93 ARG CG C 27.126 0 . 507 93 93 ARG N N 118.156 0.073 . 508 94 94 GLU H H 8.414 0.007 . 509 94 94 GLU C C 180.063 0 . 510 94 94 GLU CA C 58.273 0.067 . 511 94 94 GLU CB C 30.625 0.023 . 512 94 94 GLU CG C 36.938 0 . 513 94 94 GLU N N 117.343 0.063 . 514 95 95 GLU H H 8.019 0.001 . 515 95 95 GLU CA C 53.292 0 . 516 95 95 GLU CB C 29.975 0 . 517 95 95 GLU N N 119.263 0.079 . 518 96 96 PRO C C 178.061 0 . 519 96 96 PRO CA C 63.992 0.02 . 520 96 96 PRO CB C 31.341 0.06 . 521 96 96 PRO CD C 50.038 0 . 522 96 96 PRO CG C 27.832 0 . 523 97 97 GLY H H 8.993 0.003 . 524 97 97 GLY C C 181.639 0 . 525 97 97 GLY CA C 45.485 0.057 . 526 97 97 GLY N N 112.163 0.067 . 527 98 98 CYS H H 8.052 0.001 . 528 98 98 CYS C C 186.038 0 . 529 98 98 CYS CA C 57.913 0.048 . 530 98 98 CYS CB C 29.202 0.024 . 531 98 98 CYS N N 117.431 0.06 . 532 99 99 CYS H H 7.215 0.002 . 533 99 99 CYS C C 183.592 0 . 534 99 99 CYS CA C 55.854 0.033 . 535 99 99 CYS CB C 29.505 0.058 . 536 99 99 CYS N N 117.063 0.065 . 537 100 100 ILE H H 8.309 0.002 . 538 100 100 ILE C C 181.378 0 . 539 100 100 ILE CA C 60.836 0.05 . 540 100 100 ILE CB C 40.882 0.021 . 541 100 100 ILE CD1 C 13.901 0 . 542 100 100 ILE CG1 C 26.89 0 . 543 100 100 ILE CG2 C 16.927 0 . 544 100 100 ILE N N 128.06 0.063 . 545 101 101 ALA H H 8.817 0.005 . 546 101 101 ALA C C 181.68 0 . 547 101 101 ALA CA C 49.861 0.029 . 548 101 101 ALA CB C 22.173 0.043 . 549 101 101 ALA N N 129.187 0.062 . 550 102 102 VAL H H 9.105 0.001 . 551 102 102 VAL C C 182.676 0 . 552 102 102 VAL CA C 59.543 0.102 . 553 102 102 VAL CB C 34.983 0.009 . 554 102 102 VAL CG1 C 21.506 0 . 555 102 102 VAL CG2 C 21.506 0 . 556 102 102 VAL N N 120.451 0.061 . 557 103 103 HIS H H 8.556 0.019 . 558 103 103 HIS C C 180.954 0 . 559 103 103 HIS CA C 55.769 0.743 . 560 103 103 HIS CB C 33.546 0.069 . 561 103 103 HIS N N 120.174 0.08 . 562 104 104 CYS H H 8.33 0.005 . 563 104 104 CYS C C 180.488 0 . 564 104 104 CYS CA C 62.583 0.002 . 565 104 104 CYS CB C 29.824 0 . 566 104 104 CYS N N 122.865 0.076 . 567 105 105 VAL H H 7.736 0.002 . 568 105 105 VAL C C 183.109 0 . 569 105 105 VAL CA C 62.617 0.092 . 570 105 105 VAL CB C 31.855 0.184 . 571 105 105 VAL CG1 C 27.048 0 . 572 105 105 VAL CG2 C 25.891 0 . 573 105 105 VAL N N 122.171 0.063 . 574 106 106 ALA H H 8.282 0.007 . 575 106 106 ALA C C 183.28 0 . 576 106 106 ALA CB C 16.88 0 . 577 106 106 ALA N N 126.052 0.154 . 578 107 107 GLY H H 7.8 0.001 . 579 107 107 GLY C C 181.923 0 . 580 107 107 GLY CA C 45.125 0 . 581 107 107 GLY N N 107.637 0.009 . 582 108 108 LEU H H 8.179 0.001 . 583 108 108 LEU C C 181.477 0 . 584 108 108 LEU CA C 53.703 0.051 . 585 108 108 LEU CB C 38.86 0.148 . 586 108 108 LEU N N 120.648 0.015 . 587 109 109 GLY H H 8.254 0.006 . 588 109 109 GLY C C 180.407 0 . 589 109 109 GLY CA C 45.491 0.062 . 590 109 109 GLY N N 108.724 0.078 . 591 110 110 ARG H H 8.253 0.02 . 592 110 110 ARG N N 108.768 0.051 . 593 112 112 PRO C C 180.061 0 . 594 112 112 PRO CA C 66.964 0.012 . 595 112 112 PRO CB C 30.993 0.055 . 596 112 112 PRO CG C 28.521 0 . 597 113 113 VAL H H 8.141 0.003 . 598 113 113 VAL C C 180.743 0 . 599 113 113 VAL CA C 67.797 0.107 . 600 113 113 VAL CB C 30.893 0.121 . 601 113 113 VAL CG1 C 24.747 0 . 602 113 113 VAL CG2 C 22.032 0 . 603 113 113 VAL N N 116.559 0.061 . 604 114 114 LEU H H 7.114 0.001 . 605 114 114 LEU C C 177.285 0 . 606 114 114 LEU CA C 58.516 0.071 . 607 114 114 LEU CB C 39.242 0.021 . 608 114 114 LEU CD1 C 25.436 0 . 609 114 114 LEU CD2 C 22.199 0 . 610 114 114 LEU CG C 26.706 0 . 611 114 114 LEU N N 117.946 0.065 . 612 115 115 VAL H H 7.453 0.008 . 613 115 115 VAL C C 180.459 0 . 614 115 115 VAL CA C 67.801 0.065 . 615 115 115 VAL CB C 31.043 0.088 . 616 115 115 VAL CG1 C 22.582 0 . 617 115 115 VAL CG2 C 21.491 0 . 618 115 115 VAL N N 119.178 0.075 . 619 116 116 ALA H H 8.747 0.001 . 620 116 116 ALA C C 178.462 0 . 621 116 116 ALA CA C 55.88 0.086 . 622 116 116 ALA CB C 18.211 0.028 . 623 116 116 ALA N N 121.065 0.061 . 624 117 117 LEU H H 8.015 0.003 . 625 117 117 LEU C C 178.342 0 . 626 117 117 LEU CA C 58.305 0.063 . 627 117 117 LEU CB C 43.073 0.052 . 628 117 117 LEU CD1 C 26.54 0 . 629 117 117 LEU CD2 C 21.785 0 . 630 117 117 LEU CG C 41.075 0 . 631 117 117 LEU N N 115.826 0.065 . 632 118 118 ALA H H 7.634 0.004 . 633 118 118 ALA C C 178.017 0 . 634 118 118 ALA CA C 55.439 0.05 . 635 118 118 ALA CB C 18.896 0.034 . 636 118 118 ALA N N 119.263 0.076 . 637 119 119 LEU H H 7.888 0.003 . 638 119 119 LEU CA C 58.452 0.127 . 639 119 119 LEU CB C 39.826 0.044 . 640 119 119 LEU CD1 C 25.673 0 . 641 119 119 LEU CD2 C 22.792 0 . 642 119 119 LEU CG C 31.957 0 . 643 119 119 LEU N N 117.16 0.061 . 644 120 120 ILE H H 8.458 0.013 . 645 120 120 ILE C C 175.457 0 . 646 120 120 ILE CA C 63.816 0.073 . 647 120 120 ILE CB C 39.172 0.042 . 648 120 120 ILE CD1 C 14.544 0 . 649 120 120 ILE CG1 C 28.892 0 . 650 120 120 ILE CG2 C 16.803 0 . 651 120 120 ILE N N 121.021 0.084 . 652 121 121 GLU H H 8.683 0.003 . 653 121 121 GLU C C 179.159 0 . 654 121 121 GLU CA C 59.613 0.038 . 655 121 121 GLU CB C 28.52 0.063 . 656 121 121 GLU CG C 35.854 0 . 657 121 121 GLU N N 121.728 0.081 . 658 122 122 GLY H H 8.115 0.001 . 659 122 122 GLY C C 183.671 0 . 660 122 122 GLY CA C 45.467 0.041 . 661 122 122 GLY N N 105.925 0.088 . 662 123 123 GLY H H 7.8 0.001 . 663 123 123 GLY C C 183.604 0 . 664 123 123 GLY CA C 45.212 0.021 . 665 123 123 GLY N N 107.593 0.065 . 666 124 124 MET H H 8.54 0.003 . 667 124 124 MET C C 181.113 0 . 668 124 124 MET CA C 56.737 0.081 . 669 124 124 MET CB C 33.932 0.026 . 670 124 124 MET CG C 33.216 0 . 671 124 124 MET N N 123.929 0.063 . 672 125 125 LYS H H 8.725 0.003 . 673 125 125 LYS C C 178.666 0 . 674 125 125 LYS CA C 56.749 0.044 . 675 125 125 LYS CB C 32.881 0.053 . 676 125 125 LYS CD C 29.202 0 . 677 125 125 LYS CE C 42.092 0 . 678 125 125 LYS CG C 25.252 0 . 679 125 125 LYS N N 123.9 0.066 . 680 126 126 TYR H H 9.165 0.001 . 681 126 126 TYR C C 181.464 0 . 682 126 126 TYR CA C 61.407 0.028 . 683 126 126 TYR CB C 38.008 0.021 . 684 126 126 TYR N N 124.204 0.069 . 685 127 127 GLU H H 9.2 0.003 . 686 127 127 GLU C C 178.109 0 . 687 127 127 GLU CA C 60.126 0.053 . 688 127 127 GLU CB C 28.726 0.068 . 689 127 127 GLU CG C 36.737 0 . 690 127 127 GLU N N 119.111 0.063 . 691 128 128 ASP H H 6.764 0.001 . 692 128 128 ASP C C 179.402 0 . 693 128 128 ASP CA C 56.651 0.075 . 694 128 128 ASP CB C 40.263 0.033 . 695 128 128 ASP N N 118.33 0.068 . 696 129 129 ALA H H 8.316 0.002 . 697 129 129 ALA C C 178.088 0 . 698 129 129 ALA CA C 55.672 0.122 . 699 129 129 ALA CB C 18.158 0.047 . 700 129 129 ALA N N 125.221 0.056 . 701 130 130 VAL H H 8.018 0.002 . 702 130 130 VAL C C 178.971 0 . 703 130 130 VAL CA C 66.784 0.046 . 704 130 130 VAL CB C 31.717 0.154 . 705 130 130 VAL CG1 C 22.724 0 . 706 130 130 VAL CG2 C 20.636 0 . 707 130 130 VAL N N 115.856 0.072 . 708 131 131 GLN H H 7.477 0.001 . 709 131 131 GLN C C 179.392 0 . 710 131 131 GLN CA C 58.931 0.075 . 711 131 131 GLN CB C 28.448 0.119 . 712 131 131 GLN CG C 33.743 0 . 713 131 131 GLN N N 118.157 0.069 . 714 132 132 PHE H H 8.49 0.004 . 715 132 132 PHE C C 179.141 0 . 716 132 132 PHE CA C 60.364 0.039 . 717 132 132 PHE CB C 39.769 0.057 . 718 132 132 PHE N N 120.582 0.071 . 719 133 133 ILE H H 7.875 0.001 . 720 133 133 ILE C C 179.028 0 . 721 133 133 ILE CA C 64.474 0.027 . 722 133 133 ILE CB C 37.3 0.038 . 723 133 133 ILE CD1 C 13.272 0 . 724 133 133 ILE CG1 C 29.892 0 . 725 133 133 ILE CG2 C 17.009 0 . 726 133 133 ILE N N 116.034 0.062 . 727 134 134 ARG H H 8.727 0.002 . 728 134 134 ARG C C 179.283 0 . 729 134 134 ARG CA C 59.276 0.066 . 730 134 134 ARG CB C 30.395 0.103 . 731 134 134 ARG CD C 44.164 0 . 732 134 134 ARG CG C 29.691 0 . 733 134 134 ARG N N 119.46 0.081 . 734 135 135 GLN H H 7.86 0.003 . 735 135 135 GLN C C 179.611 0 . 736 135 135 GLN CA C 58.329 0.094 . 737 135 135 GLN CB C 28.345 0.107 . 738 135 135 GLN CG C 34.344 0 . 739 135 135 GLN N N 116.935 0.075 . 740 136 136 LYS H H 7.158 0.002 . 741 136 136 LYS CA C 56.342 0 . 742 136 136 LYS CB C 33.516 0 . 743 136 136 LYS N N 116.107 0.075 . 744 138 138 ARG C C 179.387 0 . 745 138 138 ARG CA C 58.359 0.047 . 746 138 138 ARG CB C 29.69 0.043 . 747 138 138 ARG CD C 43.265 0 . 748 138 138 ARG CG C 26.826 0 . 749 139 139 GLY H H 8.86 0.002 . 750 139 139 GLY C C 183.177 0 . 751 139 139 GLY CA C 44.845 0.087 . 752 139 139 GLY N N 108.764 0.08 . 753 140 140 ALA H H 7.302 0.002 . 754 140 140 ALA C C 180.194 0 . 755 140 140 ALA CA C 53.123 0.032 . 756 140 140 ALA CB C 18.211 0.022 . 757 140 140 ALA N N 121.381 0.057 . 758 141 141 PHE H H 8.164 0.001 . 759 141 141 PHE N N 110.892 0.074 . 760 142 142 ASN C C 181.943 0 . 761 142 142 ASN CA C 53.458 0.063 . 762 142 142 ASN CB C 38.821 0.061 . 763 143 143 SER H H 8.235 0.002 . 764 143 143 SER CA C 58.666 0 . 765 143 143 SER CB C 63.845 0 . 766 143 143 SER N N 115.949 0.072 . 767 144 144 LYS C C 177.125 0 . 768 144 144 LYS CA C 59.593 0 . 769 144 144 LYS CB C 32.196 0.054 . 770 144 144 LYS CD C 29.181 0 . 771 144 144 LYS CE C 42.157 0 . 772 144 144 LYS CG C 25.283 0 . 773 145 145 GLN H H 8.595 0.014 . 774 145 145 GLN C C 179.34 0 . 775 145 145 GLN CA C 59.266 0.025 . 776 145 145 GLN CB C 27.095 0.096 . 777 145 145 GLN CG C 30.54 0 . 778 145 145 GLN N N 120.369 0.109 . 779 146 146 LEU H H 8.426 0.011 . 780 146 146 LEU C C 178.455 0 . 781 146 146 LEU CA C 58.493 0.03 . 782 146 146 LEU CB C 41.592 0.081 . 783 146 146 LEU CD1 C 24.423 0 . 784 146 146 LEU CD2 C 24.423 0 . 785 146 146 LEU CG C 26.172 0 . 786 146 146 LEU N N 119.4 0.106 . 787 147 147 LEU H H 7.747 0.001 . 788 147 147 LEU C C 178.53 0 . 789 147 147 LEU CA C 57.876 0.056 . 790 147 147 LEU CB C 41.807 0.041 . 791 147 147 LEU CD1 C 24.387 0 . 792 147 147 LEU CD2 C 24.387 0 . 793 147 147 LEU CG C 26.881 0 . 794 147 147 LEU N N 119.495 0.078 . 795 148 148 TYR H H 7.504 0.001 . 796 148 148 TYR C C 179.367 0 . 797 148 148 TYR CA C 61.125 0.063 . 798 148 148 TYR CB C 38.101 0.029 . 799 148 148 TYR N N 118.416 0.075 . 800 149 149 LEU H H 7.833 0.002 . 801 149 149 LEU C C 180.24 0 . 802 149 149 LEU CA C 57.483 0.072 . 803 149 149 LEU CB C 42.203 0.032 . 804 149 149 LEU CD1 C 22.823 0 . 805 149 149 LEU CD2 C 22.823 0 . 806 149 149 LEU CG C 26.37 0 . 807 149 149 LEU N N 118.904 0.065 . 808 150 150 GLU H H 8.043 0.001 . 809 150 150 GLU C C 179.398 0 . 810 150 150 GLU CA C 58.338 0.063 . 811 150 150 GLU CB C 29.291 0.043 . 812 150 150 GLU CG C 35.932 0 . 813 150 150 GLU N N 120.555 0.066 . 814 151 151 LYS H H 7.134 0.002 . 815 151 151 LYS C C 181.135 0 . 816 151 151 LYS CA C 55.385 0.081 . 817 151 151 LYS CB C 32.537 0.051 . 818 151 151 LYS CD C 28.648 0 . 819 151 151 LYS CE C 42.278 0 . 820 151 151 LYS CG C 26.647 0 . 821 151 151 LYS N N 114.217 0.08 . 822 152 152 TYR H H 7.103 0.001 . 823 152 152 TYR C C 181.98 0 . 824 152 152 TYR CA C 59.92 0.03 . 825 152 152 TYR CB C 37.895 0.048 . 826 152 152 TYR N N 123.417 0.173 . 827 153 153 ARG H H 7.559 0.004 . 828 153 153 ARG CA C 51.306 0 . 829 153 153 ARG CB C 30.21 0 . 830 153 153 ARG N N 130.234 0.07 . 831 154 154 PRO C C 180.043 0 . 832 154 154 PRO CA C 62.277 0.05 . 833 154 154 PRO CB C 33.087 0.015 . 834 154 154 PRO CD C 51.224 0 . 835 154 154 PRO CG C 27.277 0 . 836 155 155 LYS H H 9.898 0.004 . 837 155 155 LYS C C 180.238 0 . 838 155 155 LYS CA C 56.464 0.031 . 839 155 155 LYS CB C 33.236 0.065 . 840 155 155 LYS CD C 29.17 0 . 841 155 155 LYS CE C 46.109 0 . 842 155 155 LYS CG C 25.154 0 . 843 155 155 LYS N N 122.942 0.068 . 844 156 156 MET H H 8.642 0.009 . 845 156 156 MET C C 180.101 0 . 846 156 156 MET CA C 55.902 0.009 . 847 156 156 MET CB C 30.068 0.083 . 848 156 156 MET CG C 32.785 0 . 849 156 156 MET N N 118.482 0.108 . 850 157 157 ARG H H 8.544 0.014 . 851 157 157 ARG C C 180.481 0 . 852 157 157 ARG CA C 57.231 0.069 . 853 157 157 ARG CB C 30.576 0.091 . 854 157 157 ARG CD C 37.625 0 . 855 157 157 ARG CG C 27.687 0 . 856 157 157 ARG N N 118.105 0.095 . 857 158 158 LEU H H 7.944 0.002 . 858 158 158 LEU C C 181.135 0 . 859 158 158 LEU CA C 54.164 0.054 . 860 158 158 LEU CB C 41.432 0.039 . 861 158 158 LEU N N 118.601 0.121 . 862 159 159 ARG H H 7.518 0.012 . 863 159 159 ARG C C 181.576 0 . 864 159 159 ARG CA C 55.96 0.06 . 865 159 159 ARG CB C 30.967 0.022 . 866 159 159 ARG CD C 43.467 0 . 867 159 159 ARG CG C 26.879 0 . 868 159 159 ARG N N 120.335 0.066 . 869 160 160 PHE H H 8.336 0.008 . 870 160 160 PHE C C 181.726 0 . 871 160 160 PHE CA C 57.614 0.009 . 872 160 160 PHE CB C 39.802 0.027 . 873 160 160 PHE N N 122.259 0.082 . 874 161 161 LYS H H 8.263 0.007 . 875 161 161 LYS C C 181.347 0 . 876 161 161 LYS CA C 56.488 0.034 . 877 161 161 LYS CB C 33.136 0.065 . 878 161 161 LYS CD C 29.234 0 . 879 161 161 LYS CE C 42.125 0 . 880 161 161 LYS CG C 24.535 0 . 881 161 161 LYS N N 122.689 0.115 . 882 162 162 ASP H H 8.277 0.013 . 883 162 162 ASP C C 181.3 0 . 884 162 162 ASP CA C 54.359 0.007 . 885 162 162 ASP CB C 41.386 0.02 . 886 162 162 ASP N N 121.841 0.099 . 887 163 163 SER H H 8.107 0.001 . 888 163 163 SER C C 183.821 0 . 889 163 163 SER CA C 58.239 0.045 . 890 163 163 SER CB C 64.195 0.036 . 891 163 163 SER N N 115.74 0.071 . 892 164 164 ASN H H 8.09 0.002 . 893 164 164 ASN C C 180.727 0 . 894 164 164 ASN CA C 55.155 0.09 . 895 164 164 ASN CB C 40.96 0.097 . 896 164 164 ASN N N 125.903 0.06 . 897 165 165 GLY H H 8.324 0.002 . 898 165 165 GLY C C 183.136 0 . 899 165 165 GLY CA C 45.634 0.057 . 900 165 165 GLY N N 114.332 0.069 . 901 166 166 HIS H H 8.163 0.004 . 902 166 166 HIS CA C 56.084 0 . 903 166 166 HIS CB C 29.996 0 . 904 166 166 HIS N N 119.156 0.071 . 905 169 169 ASN CA C 54.252 0.047 . 906 169 169 ASN CB C 41.465 0.019 . 907 170 170 SER H H 8.27 0.003 . 908 170 170 SER C C 182.671 0 . 909 170 170 SER CA C 58.705 0.102 . 910 170 170 SER CB C 63.885 0.075 . 911 170 170 SER N N 116.441 0.09 . 912 171 171 SER H H 8.258 0.002 . 913 171 171 SER C C 183.003 0 . 914 171 171 SER CA C 58.558 0.075 . 915 171 171 SER CB C 63.895 0.034 . 916 171 171 SER N N 117.659 0.065 . 917 172 172 ILE H H 7.985 0.001 . 918 172 172 ILE C C 181.952 0 . 919 172 172 ILE CA C 61.341 0.039 . 920 172 172 ILE CB C 38.679 0.025 . 921 172 172 ILE CD1 C 12.897 0 . 922 172 172 ILE CG1 C 27.037 0 . 923 172 172 ILE CG2 C 17.404 0 . 924 172 172 ILE N N 122.16 0.063 . 925 173 173 GLN H H 7.857 0.001 . 926 173 173 GLN CA C 57.374 0 . 927 173 173 GLN CB C 30.469 0 . 928 173 173 GLN N N 128.882 0.071 . stop_ save_