data_15599 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assignments of Human Phosphohistidine Phosphatase 1 (PHPT1) ; _BMRB_accession_number 15599 _BMRB_flat_file_name bmr15599.str _Entry_type original _Submission_date 2007-12-18 _Accession_date 2007-12-18 _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 Gong Weibin . . 2 Cui Gaofeng . . 3 Jin Changwen . . 4 Xia Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 588 "13C chemical shifts" 357 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-20 update BMRB 'complete entry citation' 2008-11-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6625 'Pi-bound form PHPT1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and catalytic mechanism of human protein histidine phosphatase 1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18991813 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gong Weibin . . 2 Li Yifei . . 3 Cui Gaofeng . . 4 Hu Jicheng . . 5 Fang Huaming . . 6 Jin Changwen . . 7 Xia Bin . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 418 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 337 _Page_last 344 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PHPT1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PHPT1 monomer' $entity_phpt1_lower stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_phpt1_lower _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_phpt1_lower _Molecular_mass 13833.00 _Mol_thiol_state 'all free' loop_ _Biological_function 'protein histidine phosphatase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MAVADLALIPDVDIDSDGVF KYVLIRVHSAPRSGAPAAES KEIVRGYKWAEYHADIYDKV SGDMQKQGCDCECLGGGRIS HQSQDKKIHVYGYSMAYGPA QHAISTEKIKAKYPDYEVTW ANDGY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 VAL 4 ALA 5 ASP 6 LEU 7 ALA 8 LEU 9 ILE 10 PRO 11 ASP 12 VAL 13 ASP 14 ILE 15 ASP 16 SER 17 ASP 18 GLY 19 VAL 20 PHE 21 LYS 22 TYR 23 VAL 24 LEU 25 ILE 26 ARG 27 VAL 28 HIS 29 SER 30 ALA 31 PRO 32 ARG 33 SER 34 GLY 35 ALA 36 PRO 37 ALA 38 ALA 39 GLU 40 SER 41 LYS 42 GLU 43 ILE 44 VAL 45 ARG 46 GLY 47 TYR 48 LYS 49 TRP 50 ALA 51 GLU 52 TYR 53 HIS 54 ALA 55 ASP 56 ILE 57 TYR 58 ASP 59 LYS 60 VAL 61 SER 62 GLY 63 ASP 64 MET 65 GLN 66 LYS 67 GLN 68 GLY 69 CYS 70 ASP 71 CYS 72 GLU 73 CYS 74 LEU 75 GLY 76 GLY 77 GLY 78 ARG 79 ILE 80 SER 81 HIS 82 GLN 83 SER 84 GLN 85 ASP 86 LYS 87 LYS 88 ILE 89 HIS 90 VAL 91 TYR 92 GLY 93 TYR 94 SER 95 MET 96 ALA 97 TYR 98 GLY 99 PRO 100 ALA 101 GLN 102 HIS 103 ALA 104 ILE 105 SER 106 THR 107 GLU 108 LYS 109 ILE 110 LYS 111 ALA 112 LYS 113 TYR 114 PRO 115 ASP 116 TYR 117 GLU 118 VAL 119 THR 120 TRP 121 ALA 122 ASN 123 ASP 124 GLY 125 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2AI6 "Solution Structure Of Human Phosphohistidine Phosphatase 1" 99.20 125 100.00 100.00 2.44e-84 PDB 2HW4 "Crystal Structure Of Human Phosphohistidine Phosphatase" 96.80 144 100.00 100.00 2.01e-82 PDB 2NMM "Crystal Structure Of Human Phosphohistidine Phosphatase. Northeast Structural Genomics Consortium Target Hr1409" 99.20 135 98.39 98.39 8.66e-82 PDB 2OZW "Solution Structure Of Human Phosphohistidine Phosphatase 1 With Phosphate Ligand" 99.20 125 100.00 100.00 2.44e-84 PDB 2OZX "Solution Structure Of Human Phosphohistidine Phosphatase 1 In Phosphate Free Form" 99.20 125 100.00 100.00 2.44e-84 DBJ BAI46371 "phosphohistidine phosphatase 1 [synthetic construct]" 100.00 125 97.60 98.40 1.06e-83 EMBL CAB66579 "hypothetical protein [Homo sapiens]" 100.00 125 97.60 98.40 1.06e-83 EMBL CAG38512 "PHP14 [Homo sapiens]" 100.00 125 97.60 98.40 1.74e-83 EMBL CAL38548 "hypothetical protein [synthetic construct]" 100.00 125 97.60 98.40 1.06e-83 GB AAF80759 "sex-regulated protein janus-a [Homo sapiens]" 100.00 125 100.00 100.00 4.12e-85 GB AAG01156 "CGI-202 [Homo sapiens]" 100.00 125 100.00 100.00 4.12e-85 GB AAH24648 "Phosphohistidine phosphatase 1 [Homo sapiens]" 100.00 125 100.00 100.00 4.12e-85 GB AAN52504 "phosphohistidine phosphatase [Homo sapiens]" 100.00 125 100.00 100.00 4.12e-85 GB ACJ13700 "epididymis secretory sperm binding protein Li 132P [Homo sapiens]" 100.00 125 100.00 100.00 4.12e-85 REF NP_001129333 "14 kDa phosphohistidine phosphatase isoform 2 [Homo sapiens]" 76.00 124 100.00 100.00 1.57e-60 REF NP_001274271 "14 kDa phosphohistidine phosphatase isoform 4 [Homo sapiens]" 101.60 127 98.43 98.43 4.46e-83 REF NP_054891 "14 kDa phosphohistidine phosphatase isoform 3 [Homo sapiens]" 100.00 125 100.00 100.00 4.12e-85 REF XP_001117869 "PREDICTED: hypothetical protein LOC721674 [Macaca mulatta]" 57.60 153 98.61 98.61 7.68e-44 REF XP_004048950 "PREDICTED: 14 kDa phosphohistidine phosphatase isoform 1 [Gorilla gorilla gorilla]" 100.00 125 97.60 98.40 7.13e-83 SP Q9NRX4 "RecName: Full=14 kDa phosphohistidine phosphatase; AltName: Full=Phosphohistidine phosphatase 1; AltName: Full=Protein janus-A " 100.00 125 100.00 100.00 4.12e-85 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 $entity_phpt1_lower Human 9606 Eukaryota Metazoa Homo sapiens phpt1 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 $entity_phpt1_lower 'recombinant technology' . Escherichia coli BL21(DE3) pET28a 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 $entity_phpt1_lower 1 mM '[U-95% 13C; U-95% 15N]' Tris-HCl 50 mM . NaCl 50 mM . D2O 10 % '[U-100% 2H]' H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_ ####################### # 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 7.2 . 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 carbons' ppm 0 internal indirect . . . 1.0 DSS H 1 protons ppm 0 internal direct . . . 1.0 DSS N 15 nitrogen ppm 0 internal indirect . . . 1.0 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_assignments_phpt1_lower _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' 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 'PHPT1 monomer' _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 1 1 MET HA H 4.430 0.03 1 2 1 1 MET HB2 H 1.939 0.03 2 3 1 1 MET HB3 H 2.040 0.03 2 4 1 1 MET CA C 55.370 0.3 1 5 1 1 MET CB C 33.184 0.3 1 6 2 2 ALA H H 8.316 0.03 1 7 2 2 ALA HA H 4.345 0.03 1 8 2 2 ALA HB H 1.376 0.03 1 9 2 2 ALA CA C 52.503 0.3 1 10 2 2 ALA CB C 19.530 0.3 1 11 2 2 ALA N N 126.700 0.3 1 12 3 3 VAL H H 8.048 0.03 1 13 3 3 VAL HA H 4.142 0.03 1 14 3 3 VAL HB H 2.055 0.03 1 15 3 3 VAL HG1 H 0.946 0.03 2 16 3 3 VAL HG2 H 0.950 0.03 2 17 3 3 VAL CA C 61.840 0.3 1 18 3 3 VAL CB C 33.220 0.3 1 19 3 3 VAL CG1 C 20.662 0.3 1 20 3 3 VAL CG2 C 21.551 0.3 1 21 3 3 VAL N N 120.100 0.3 1 22 4 4 ALA H H 8.457 0.03 1 23 4 4 ALA HA H 4.270 0.03 1 24 4 4 ALA HB H 1.326 0.03 1 25 4 4 ALA CA C 52.721 0.3 1 26 4 4 ALA CB C 19.951 0.3 1 27 4 4 ALA N N 128.630 0.3 1 28 5 5 ASP H H 8.037 0.03 1 29 5 5 ASP HA H 4.607 0.03 1 30 5 5 ASP HB2 H 2.560 0.03 2 31 5 5 ASP HB3 H 2.774 0.03 2 32 5 5 ASP CA C 53.591 0.3 1 33 5 5 ASP CB C 41.335 0.3 1 34 5 5 ASP N N 120.300 0.3 1 35 6 6 LEU H H 8.696 0.03 1 36 6 6 LEU HA H 3.915 0.03 1 37 6 6 LEU HB2 H 1.323 0.03 2 38 6 6 LEU HB3 H 1.788 0.03 2 39 6 6 LEU HD1 H 0.737 0.03 2 40 6 6 LEU HD2 H 0.654 0.03 2 41 6 6 LEU HG H 1.691 0.03 1 42 6 6 LEU CA C 57.049 0.3 1 43 6 6 LEU CB C 41.439 0.3 1 44 6 6 LEU CD1 C 25.560 0.3 1 45 6 6 LEU CD2 C 23.779 0.3 1 46 6 6 LEU CG C 27.210 0.3 1 47 6 6 LEU N N 125.300 0.3 1 48 7 7 ALA H H 8.232 0.03 1 49 7 7 ALA HA H 4.093 0.03 1 50 7 7 ALA HB H 1.402 0.03 1 51 7 7 ALA CA C 54.250 0.3 1 52 7 7 ALA CB C 18.200 0.3 1 53 7 7 ALA N N 120.474 0.3 1 54 8 8 LEU H H 7.394 0.03 1 55 8 8 LEU HA H 4.180 0.03 1 56 8 8 LEU HB2 H 1.687 0.03 2 57 8 8 LEU HB3 H 1.754 0.03 2 58 8 8 LEU HD1 H 0.968 0.03 2 59 8 8 LEU HD2 H 0.813 0.03 2 60 8 8 LEU HG H 1.601 0.03 1 61 8 8 LEU CA C 54.673 0.3 1 62 8 8 LEU CB C 41.800 0.3 1 63 8 8 LEU CD1 C 25.540 0.3 1 64 8 8 LEU CD2 C 22.420 0.3 1 65 8 8 LEU CG C 27.144 0.3 1 66 8 8 LEU N N 116.038 0.3 1 67 9 9 ILE H H 7.403 0.03 1 68 9 9 ILE HA H 4.285 0.03 1 69 9 9 ILE HB H 1.810 0.03 1 70 9 9 ILE HD1 H 0.838 0.03 1 71 9 9 ILE HG12 H 1.051 0.03 1 72 9 9 ILE HG13 H 1.537 0.03 1 73 9 9 ILE HG2 H 0.781 0.03 1 74 9 9 ILE CA C 58.230 0.3 1 75 9 9 ILE CB C 39.460 0.3 1 76 9 9 ILE CD1 C 14.55 0.3 1 77 9 9 ILE CG1 C 27.119 0.3 1 78 9 9 ILE CG2 C 17.090 0.3 1 79 9 9 ILE N N 123.310 0.3 1 80 10 10 PRO HA H 4.399 0.03 1 81 10 10 PRO HB2 H 2.380 0.03 2 82 10 10 PRO HB3 H 1.698 0.03 2 83 10 10 PRO HD2 H 4.110 0.03 2 84 10 10 PRO HD3 H 3.580 0.03 2 85 10 10 PRO HG2 H 2.053 0.03 2 86 10 10 PRO CA C 62.900 0.3 1 87 10 10 PRO CB C 32.315 0.3 1 88 10 10 PRO CD C 51.110 0.3 1 89 10 10 PRO CG C 27.568 0.3 1 90 11 11 ASP H H 8.932 0.03 1 91 11 11 ASP HA H 4.478 0.03 1 92 11 11 ASP HB2 H 2.556 0.03 2 93 11 11 ASP HB3 H 2.860 0.03 2 94 11 11 ASP CA C 57.930 0.3 1 95 11 11 ASP CB C 41.310 0.3 1 96 11 11 ASP N N 127.039 0.3 1 97 12 12 VAL H H 8.406 0.03 1 98 12 12 VAL HA H 4.413 0.03 1 99 12 12 VAL HB H 1.876 0.03 1 100 12 12 VAL HG1 H 0.690 0.03 2 101 12 12 VAL HG2 H 0.892 0.03 2 102 12 12 VAL CA C 61.180 0.3 1 103 12 12 VAL CB C 36.008 0.3 1 104 12 12 VAL CG1 C 22.660 0.3 1 105 12 12 VAL CG2 C 23.337 0.3 1 106 12 12 VAL N N 117.300 0.3 1 107 13 13 ASP H H 7.516 0.03 1 108 13 13 ASP HA H 4.891 0.03 1 109 13 13 ASP HB2 H 2.322 0.03 2 110 13 13 ASP HB3 H 2.721 0.03 2 111 13 13 ASP CA C 55.676 0.3 1 112 13 13 ASP CB C 42.125 0.3 1 113 13 13 ASP N N 126.860 0.3 1 114 14 14 ILE H H 8.406 0.03 1 115 14 14 ILE HA H 5.408 0.03 1 116 14 14 ILE HB H 2.026 0.03 1 117 14 14 ILE HD1 H 0.553 0.03 1 118 14 14 ILE HG12 H 0.926 0.03 1 119 14 14 ILE HG13 H 1.694 0.03 1 120 14 14 ILE HG2 H 0.667 0.03 1 121 14 14 ILE CA C 57.400 0.3 1 122 14 14 ILE CB C 43.000 0.3 1 123 14 14 ILE CD1 C 13.81 0.3 1 124 14 14 ILE CG1 C 24.700 0.3 1 125 14 14 ILE CG2 C 17.870 0.3 1 126 14 14 ILE N N 117.100 0.3 1 127 19 19 VAL H H 8.354 0.03 1 128 19 19 VAL HA H 5.242 0.03 1 129 19 19 VAL HB H 1.932 0.03 1 130 19 19 VAL HG1 H 0.858 0.03 2 131 19 19 VAL HG2 H 0.976 0.03 2 132 19 19 VAL CA C 60.740 0.3 1 133 19 19 VAL CB C 33.570 0.3 1 134 19 19 VAL CG1 C 21.550 0.3 1 135 19 19 VAL CG2 C 21.210 0.3 1 136 19 19 VAL N N 120.474 0.3 1 137 20 20 PHE H H 8.244 0.03 1 138 20 20 PHE HA H 5.088 0.03 1 139 20 20 PHE HB2 H 2.790 0.03 2 140 20 20 PHE HB3 H 3.081 0.03 2 141 20 20 PHE CA C 54.300 0.3 1 142 20 20 PHE CB C 40.100 0.3 1 143 20 20 PHE N N 122.249 0.3 1 144 21 21 LYS H H 8.710 0.03 1 145 21 21 LYS HA H 4.527 0.03 1 146 21 21 LYS HB2 H 1.362 0.03 2 147 21 21 LYS HB3 H 0.866 0.03 2 148 21 21 LYS HD2 H 1.655 0.03 2 149 21 21 LYS HD3 H 1.396 0.03 2 150 21 21 LYS HE2 H 2.832 0.03 2 151 21 21 LYS HE3 H 2.918 0.03 2 152 21 21 LYS CA C 57.400 0.3 1 153 21 21 LYS CB C 34.020 0.3 1 154 21 21 LYS CD C 28.900 0.3 1 155 21 21 LYS CE C 42.700 0.3 1 156 21 21 LYS N N 120.470 0.3 1 157 22 22 TYR H H 8.289 0.03 1 158 22 22 TYR HA H 5.630 0.03 1 159 22 22 TYR HB2 H 2.270 0.03 2 160 22 22 TYR HB3 H 3.110 0.03 2 161 22 22 TYR HD1 H 6.780 0.03 3 162 22 22 TYR HE1 H 7.534 0.03 3 163 22 22 TYR CA C 54.684 0.3 1 164 22 22 TYR CB C 44.991 0.3 1 165 22 22 TYR CD1 C 131.740 0.3 3 166 22 22 TYR CE1 C 117.997 0.3 3 167 22 22 TYR N N 119.400 0.3 1 168 23 23 VAL H H 8.966 0.03 1 169 23 23 VAL HA H 4.526 0.03 1 170 23 23 VAL HB H 1.997 0.03 1 171 23 23 VAL HG1 H 0.864 0.03 2 172 23 23 VAL HG2 H 0.903 0.03 2 173 23 23 VAL CA C 59.229 0.3 1 174 23 23 VAL CB C 35.780 0.3 1 175 23 23 VAL CG1 C 20.100 0.3 1 176 23 23 VAL CG2 C 23.776 0.3 1 177 23 23 VAL N N 113.732 0.3 1 178 24 24 LEU H H 7.948 0.03 1 179 24 24 LEU HA H 5.204 0.03 1 180 24 24 LEU HB2 H 1.017 0.03 2 181 24 24 LEU HB3 H 1.549 0.03 2 182 24 24 LEU HD1 H 0.790 0.03 2 183 24 24 LEU HD2 H 0.857 0.03 2 184 24 24 LEU HG H 1.286 0.03 1 185 24 24 LEU CA C 52.940 0.3 1 186 24 24 LEU CB C 45.147 0.3 1 187 24 24 LEU CD1 C 26.000 0.3 1 188 24 24 LEU CD2 C 22.708 0.3 1 189 24 24 LEU CG C 27.876 0.3 1 190 24 24 LEU N N 125.970 0.3 1 191 25 25 ILE H H 9.175 0.03 1 192 25 25 ILE HA H 4.745 0.03 1 193 25 25 ILE HB H 1.621 0.03 1 194 25 25 ILE HD1 H 0.852 0.03 1 195 25 25 ILE HG12 H 0.971 0.03 1 196 25 25 ILE HG13 H 1.627 0.03 1 197 25 25 ILE HG2 H 0.913 0.03 1 198 25 25 ILE CA C 59.674 0.3 1 199 25 25 ILE CB C 43.180 0.3 1 200 25 25 ILE CD1 C 15.42 0.3 1 201 25 25 ILE CG1 C 28.062 0.3 1 202 25 25 ILE CG2 C 17.541 0.3 1 203 25 25 ILE N N 127.740 0.3 1 204 26 26 ARG H H 9.278 0.03 1 205 26 26 ARG HA H 5.053 0.03 1 206 26 26 ARG HB2 H 1.690 0.03 2 207 26 26 ARG HB3 H 1.877 0.03 2 208 26 26 ARG HD2 H 3.134 0.03 2 209 26 26 ARG HD3 H 3.184 0.03 2 210 26 26 ARG HE H 7.600 0.03 1 211 26 26 ARG HG2 H 0.890 0.03 2 212 26 26 ARG HG3 H 1.280 0.03 2 213 26 26 ARG CA C 55.319 0.3 1 214 26 26 ARG CB C 32.100 0.3 1 215 26 26 ARG CD C 43.379 0.3 1 216 26 26 ARG CG C 27.600 0.3 1 217 26 26 ARG N N 128.281 0.3 1 218 26 26 ARG NE N 98.1 0.3 1 219 27 27 VAL H H 9.214 0.03 1 220 27 27 VAL HA H 4.853 0.03 1 221 27 27 VAL HB H 1.796 0.03 1 222 27 27 VAL HG2 H 0.890 0.03 2 223 27 27 VAL CA C 60.070 0.3 1 224 27 27 VAL CB C 34.240 0.3 1 225 27 27 VAL CG2 C 22.000 0.3 1 226 27 27 VAL N N 127.570 0.3 1 227 28 28 HIS H H 8.858 0.03 1 228 28 28 HIS HA H 5.062 0.03 1 229 28 28 HIS HB2 H 3.041 0.03 2 230 28 28 HIS HB3 H 3.170 0.03 2 231 28 28 HIS HD2 H 6.746 0.03 1 232 28 28 HIS HE1 H 7.892 0.03 1 233 28 28 HIS CA C 54.673 0.3 1 234 28 28 HIS CB C 33.200 0.3 1 235 28 28 HIS CD2 C 119.810 0.3 1 236 28 28 HIS CE1 C 137.529 0.3 1 237 28 28 HIS N N 123.776 0.3 1 238 29 29 SER H H 8.687 0.03 1 239 29 29 SER HA H 4.550 0.03 1 240 29 29 SER HB2 H 3.810 0.03 2 241 29 29 SER HB3 H 4.081 0.03 2 242 29 29 SER CA C 58.369 0.3 1 243 29 29 SER CB C 64.280 0.3 1 244 29 29 SER N N 116.570 0.3 1 245 30 30 ALA H H 8.341 0.03 1 246 30 30 ALA HA H 4.748 0.03 1 247 30 30 ALA HB H 1.408 0.03 1 248 30 30 ALA CA C 50.700 0.3 1 249 30 30 ALA CB C 18.700 0.3 1 250 30 30 ALA N N 127.040 0.3 1 251 31 31 PRO HA H 4.415 0.03 1 252 31 31 PRO HB2 H 1.936 0.03 2 253 31 31 PRO HB3 H 2.250 0.03 2 254 31 31 PRO HD2 H 3.726 0.03 2 255 31 31 PRO HD3 H 3.909 0.03 2 256 31 31 PRO HG2 H 1.995 0.03 2 257 31 31 PRO HG3 H 2.080 0.03 2 258 31 31 PRO CA C 63.500 0.3 1 259 31 31 PRO CB C 32.100 0.3 1 260 31 31 PRO CD C 50.600 0.3 1 261 31 31 PRO CG C 27.800 0.3 1 262 32 32 ARG HA H 4.550 0.03 1 263 32 32 ARG HB2 H 1.760 0.03 2 264 32 32 ARG HB3 H 1.920 0.03 2 265 32 32 ARG HD2 H 3.210 0.03 2 266 32 32 ARG HG2 H 1.655 0.03 2 267 32 32 ARG CA C 55.120 0.3 1 268 32 32 ARG CB C 32.100 0.3 1 269 32 32 ARG CD C 43.500 0.3 1 270 32 32 ARG CG C 26.990 0.3 1 271 33 33 SER H H 9.205 0.03 1 272 33 33 SER HA H 4.325 0.03 1 273 33 33 SER HB2 H 4.001 0.03 2 274 33 33 SER HB3 H 4.078 0.03 2 275 33 33 SER CA C 59.212 0.3 1 276 33 33 SER CB C 64.900 0.3 1 277 33 33 SER N N 119.580 0.3 1 278 34 34 GLY HA2 H 3.825 0.03 2 279 34 34 GLY HA3 H 4.071 0.03 2 280 34 34 GLY CA C 45.360 0.3 1 281 35 35 ALA H H 7.839 0.03 1 282 35 35 ALA HA H 4.707 0.03 1 283 35 35 ALA HB H 1.372 0.03 1 284 35 35 ALA CA C 50.500 0.3 1 285 35 35 ALA CB C 18.880 0.3 1 286 35 35 ALA N N 124.730 0.3 1 287 36 36 PRO HA H 4.410 0.03 1 288 36 36 PRO HB2 H 1.928 0.03 2 289 36 36 PRO HB3 H 2.280 0.03 2 290 36 36 PRO HD2 H 3.702 0.03 2 291 36 36 PRO HD3 H 3.900 0.03 2 292 36 36 PRO HG2 H 2.080 0.03 2 293 36 36 PRO HG3 H 2.020 0.03 2 294 36 36 PRO CA C 63.600 0.3 1 295 36 36 PRO CB C 32.087 0.3 1 296 36 36 PRO CD C 50.492 0.3 1 297 36 36 PRO CG C 27.355 0.3 1 298 37 37 ALA H H 8.106 0.03 1 299 37 37 ALA HA H 4.355 0.03 1 300 37 37 ALA HB H 1.392 0.03 1 301 37 37 ALA CA C 51.983 0.3 1 302 37 37 ALA CB C 19.980 0.3 1 303 37 37 ALA N N 122.950 0.3 1 304 38 38 ALA H H 8.293 0.03 1 305 38 38 ALA HA H 4.336 0.03 1 306 38 38 ALA HB H 1.445 0.03 1 307 38 38 ALA CA C 52.517 0.3 1 308 38 38 ALA CB C 20.057 0.3 1 309 38 38 ALA N N 124.910 0.3 1 310 39 39 GLU H H 8.248 0.03 1 311 39 39 GLU HA H 4.533 0.03 1 312 39 39 GLU HB2 H 1.946 0.03 2 313 39 39 GLU HB3 H 2.068 0.03 2 314 39 39 GLU HG2 H 2.316 0.03 2 315 39 39 GLU HG3 H 2.270 0.03 2 316 39 39 GLU CA C 56.185 0.3 1 317 39 39 GLU CB C 32.194 0.3 1 318 39 39 GLU CG C 36.462 0.3 1 319 39 39 GLU N N 121.180 0.3 1 320 40 40 SER H H 8.294 0.03 1 321 40 40 SER HA H 5.391 0.03 1 322 40 40 SER HB2 H 3.298 0.03 2 323 40 40 SER HB3 H 3.613 0.03 2 324 40 40 SER CA C 57.200 0.3 1 325 40 40 SER CB C 66.633 0.3 1 326 40 40 SER N N 116.040 0.3 1 327 41 41 LYS H H 8.576 0.03 1 328 41 41 LYS HA H 4.648 0.03 1 329 41 41 LYS HB2 H 1.857 0.03 2 330 41 41 LYS HB3 H 1.902 0.03 2 331 41 41 LYS HD2 H 1.535 0.03 2 332 41 41 LYS HD3 H 1.620 0.03 2 333 41 41 LYS HE2 H 2.610 0.03 2 334 41 41 LYS HE3 H 2.780 0.03 2 335 41 41 LYS HG2 H 0.920 0.03 2 336 41 41 LYS HG3 H 1.155 0.03 2 337 41 41 LYS CA C 55.634 0.3 1 338 41 41 LYS CB C 35.739 0.3 1 339 41 41 LYS CD C 30.450 0.3 1 340 41 41 LYS CE C 42.260 0.3 1 341 41 41 LYS CG C 23.340 0.3 1 342 41 41 LYS N N 117.300 0.3 1 343 42 42 GLU H H 8.161 0.03 1 344 42 42 GLU HA H 5.437 0.03 1 345 42 42 GLU HB2 H 1.564 0.03 2 346 42 42 GLU HB3 H 1.927 0.03 2 347 42 42 GLU HG2 H 1.917 0.03 2 348 42 42 GLU HG3 H 2.110 0.03 2 349 42 42 GLU CA C 55.947 0.3 1 350 42 42 GLU CB C 30.330 0.3 1 351 42 42 GLU CG C 37.752 0.3 1 352 42 42 GLU N N 120.500 0.3 1 353 43 43 ILE H H 9.520 0.03 1 354 43 43 ILE HA H 5.350 0.03 1 355 43 43 ILE HB H 1.972 0.03 1 356 43 43 ILE HD1 H 0.582 0.03 1 357 43 43 ILE HG12 H 1.167 0.03 1 358 43 43 ILE HG13 H 1.287 0.03 1 359 43 43 ILE HG2 H 0.816 0.03 1 360 43 43 ILE CA C 58.900 0.3 1 361 43 43 ILE CB C 40.952 0.3 1 362 43 43 ILE CD1 C 13.55 0.3 1 363 43 43 ILE CG1 C 26.370 0.3 1 364 43 43 ILE CG2 C 18.880 0.3 1 365 43 43 ILE N N 114.080 0.3 1 366 44 44 VAL H H 8.945 0.03 1 367 44 44 VAL HA H 4.705 0.03 1 368 44 44 VAL HB H 1.940 0.03 1 369 44 44 VAL HG1 H 0.709 0.03 2 370 44 44 VAL HG2 H 0.985 0.03 2 371 44 44 VAL CA C 61.600 0.3 1 372 44 44 VAL CB C 34.974 0.3 1 373 44 44 VAL CG1 C 21.200 0.3 1 374 44 44 VAL CG2 C 21.760 0.3 1 375 44 44 VAL N N 121.360 0.3 1 376 45 45 ARG H H 8.626 0.03 1 377 45 45 ARG HA H 5.348 0.03 1 378 45 45 ARG HB2 H 1.550 0.03 2 379 45 45 ARG HB3 H 1.746 0.03 2 380 45 45 ARG HD2 H 3.777 0.03 2 381 45 45 ARG HD3 H 3.889 0.03 2 382 45 45 ARG HE H 6.133 0.03 1 383 45 45 ARG HG2 H 1.363 0.03 2 384 45 45 ARG HG3 H 1.626 0.03 2 385 45 45 ARG CA C 52.590 0.3 1 386 45 45 ARG CB C 34.900 0.3 1 387 45 45 ARG CD C 44.020 0.3 1 388 45 45 ARG CG C 26.520 0.3 1 389 45 45 ARG N N 129.890 0.3 1 390 45 45 ARG NE N 115.060 0.3 1 391 46 46 GLY H H 7.155 0.03 1 392 46 46 GLY HA2 H 3.770 0.03 2 393 46 46 GLY HA3 H 4.550 0.03 2 394 46 46 GLY CA C 49.087 0.3 1 395 46 46 GLY N N 111.071 0.3 1 396 47 47 TYR H H 6.386 0.03 1 397 47 47 TYR HA H 5.619 0.03 1 398 47 47 TYR HD1 H 6.689 0.03 3 399 47 47 TYR HE1 H 6.519 0.03 3 400 47 47 TYR CA C 54.700 0.3 1 401 47 47 TYR CB C 43.710 0.3 1 402 47 47 TYR CD1 C 134.470 0.3 3 403 47 47 TYR CE1 C 116.530 0.3 3 404 47 47 TYR N N 117.300 0.3 1 405 48 48 LYS H H 10.280 0.03 1 406 48 48 LYS HA H 4.484 0.03 1 407 48 48 LYS CA C 55.080 0.3 1 408 48 48 LYS N N 125.800 0.3 1 409 49 49 TRP HA H 4.420 0.03 1 410 49 49 TRP HB2 H 3.210 0.03 2 411 49 49 TRP HB3 H 3.580 0.03 2 412 49 49 TRP HD1 H 7.499 0.03 1 413 49 49 TRP HE1 H 9.476 0.03 1 414 49 49 TRP HE3 H 7.381 0.03 1 415 49 49 TRP HH2 H 7.034 0.03 1 416 49 49 TRP HZ2 H 6.832 0.03 1 417 49 49 TRP HZ3 H 6.939 0.03 1 418 49 49 TRP CA C 56.339 0.3 1 419 49 49 TRP CB C 28.995 0.3 1 420 49 49 TRP CD1 C 130.254 0.3 1 421 49 49 TRP CE3 C 121.632 0.3 1 422 49 49 TRP CH2 C 123.766 0.3 1 423 49 49 TRP CZ2 C 114.823 0.3 1 424 49 49 TRP CZ3 C 121.770 0.3 1 425 49 49 TRP NE1 N 108.560 0.3 1 426 50 50 ALA H H 6.202 0.03 1 427 50 50 ALA HA H 4.420 0.03 1 428 50 50 ALA HB H 0.876 0.03 1 429 50 50 ALA CA C 52.300 0.3 1 430 50 50 ALA CB C 19.400 0.3 1 431 50 50 ALA N N 123.130 0.3 1 432 51 51 GLU H H 9.056 0.03 1 433 51 51 GLU HA H 4.050 0.03 1 434 51 51 GLU HB2 H 1.765 0.03 2 435 51 51 GLU HB3 H 2.020 0.03 2 436 51 51 GLU HG2 H 2.040 0.03 2 437 51 51 GLU HG3 H 1.864 0.03 2 438 51 51 GLU CA C 58.202 0.3 1 439 51 51 GLU CB C 30.700 0.3 1 440 51 51 GLU CG C 36.223 0.3 1 441 51 51 GLU N N 128.630 0.3 1 442 52 52 TYR H H 8.261 0.03 1 443 52 52 TYR HA H 4.880 0.03 1 444 52 52 TYR HB2 H 2.724 0.03 2 445 52 52 TYR HB3 H 3.784 0.03 2 446 52 52 TYR HD1 H 7.459 0.03 3 447 52 52 TYR HE1 H 6.918 0.03 3 448 52 52 TYR CA C 56.070 0.3 1 449 52 52 TYR CB C 40.480 0.3 1 450 52 52 TYR CD1 C 134.060 0.3 3 451 52 52 TYR CE1 C 118.300 0.3 3 452 52 52 TYR N N 116.390 0.3 1 453 53 53 HIS HA H 3.849 0.03 1 454 53 53 HIS HB2 H 3.325 0.03 2 455 53 53 HIS HB3 H 3.078 0.03 2 456 53 53 HIS CA C 11.40 0.3 1 457 53 53 HIS CB C 30.700 0.3 1 458 54 54 ALA H H 9.497 0.03 1 459 54 54 ALA HA H 4.870 0.03 1 460 54 54 ALA HB H 1.554 0.03 1 461 54 54 ALA CA C 55.200 0.3 1 462 54 54 ALA CB C 19.100 0.3 1 463 54 54 ALA N N 121.716 0.3 1 464 55 55 ASP H H 7.430 0.03 1 465 55 55 ASP HA H 4.659 0.03 1 466 55 55 ASP HB2 H 3.159 0.03 2 467 55 55 ASP HB3 H 3.268 0.03 2 468 55 55 ASP CA C 57.830 0.3 1 469 55 55 ASP CB C 41.400 0.3 1 470 55 55 ASP N N 116.300 0.3 1 471 56 56 ILE H H 7.310 0.03 1 472 56 56 ILE HA H 3.890 0.03 1 473 56 56 ILE HB H 2.028 0.03 1 474 56 56 ILE HD1 H 0.868 0.03 1 475 56 56 ILE HG12 H 0.407 0.03 1 476 56 56 ILE HG13 H 1.665 0.03 1 477 56 56 ILE HG2 H 0.940 0.03 1 478 56 56 ILE CA C 65.200 0.3 1 479 56 56 ILE CB C 39.010 0.3 1 480 56 56 ILE CD1 C 17.95 0.3 1 481 56 56 ILE CG1 C 28.900 0.3 1 482 56 56 ILE CG2 C 19.300 0.3 1 483 56 56 ILE N N 116.750 0.3 1 484 57 57 TYR H H 7.894 0.03 1 485 57 57 TYR HA H 3.858 0.03 1 486 57 57 TYR HB2 H 2.793 0.03 2 487 57 57 TYR HB3 H 3.200 0.03 2 488 57 57 TYR HD1 H 6.975 0.03 3 489 57 57 TYR HE1 H 6.566 0.03 3 490 57 57 TYR CA C 63.200 0.3 1 491 57 57 TYR CB C 38.600 0.3 1 492 57 57 TYR CD1 C 132.601 0.3 3 493 57 57 TYR CE1 C 117.860 0.3 3 494 57 57 TYR N N 119.055 0.3 1 495 58 58 ASP H H 9.485 0.03 1 496 58 58 ASP HA H 4.165 0.03 1 497 58 58 ASP HB2 H 2.649 0.03 2 498 58 58 ASP HB3 H 2.895 0.03 2 499 58 58 ASP CA C 58.200 0.3 1 500 58 58 ASP CB C 40.200 0.3 1 501 58 58 ASP N N 121.180 0.3 1 502 59 59 LYS H H 7.028 0.03 1 503 59 59 LYS HA H 4.155 0.03 1 504 59 59 LYS HB2 H 2.231 0.03 2 505 59 59 LYS HB3 H 2.268 0.03 2 506 59 59 LYS HD2 H 1.630 0.03 2 507 59 59 LYS HD3 H 1.660 0.03 2 508 59 59 LYS HE2 H 2.842 0.03 2 509 59 59 LYS HG2 H 1.515 0.03 2 510 59 59 LYS CA C 59.280 0.3 1 511 59 59 LYS CB C 33.100 0.3 1 512 59 59 LYS CD C 29.100 0.3 1 513 59 59 LYS CE C 42.300 0.3 1 514 59 59 LYS CG C 25.000 0.3 1 515 59 59 LYS N N 120.830 0.3 1 516 60 60 VAL H H 8.457 0.03 1 517 60 60 VAL HA H 3.860 0.03 1 518 60 60 VAL HB H 1.887 0.03 1 519 60 60 VAL HG1 H 0.956 0.03 2 520 60 60 VAL HG2 H 1.213 0.03 2 521 60 60 VAL CA C 65.900 0.3 1 522 60 60 VAL CB C 32.200 0.3 1 523 60 60 VAL CG1 C 21.800 0.3 1 524 60 60 VAL CG2 C 22.400 0.3 1 525 60 60 VAL N N 119.050 0.3 1 526 61 61 SER H H 8.824 0.03 1 527 61 61 SER HA H 4.186 0.03 1 528 61 61 SER HB2 H 3.248 0.03 2 529 61 61 SER HB3 H 3.424 0.03 2 530 61 61 SER CA C 62.000 0.3 1 531 61 61 SER CB C 62.170 0.3 1 532 61 61 SER N N 115.150 0.3 1 533 62 62 GLY H H 7.650 0.03 1 534 62 62 GLY HA2 H 3.900 0.03 2 535 62 62 GLY HA3 H 4.010 0.03 2 536 62 62 GLY CA C 47.421 0.3 1 537 62 62 GLY N N 111.070 0.3 1 538 63 63 ASP H H 7.921 0.03 1 539 63 63 ASP HA H 4.440 0.03 1 540 63 63 ASP HB2 H 2.630 0.03 2 541 63 63 ASP HB3 H 2.931 0.03 2 542 63 63 ASP CA C 57.516 0.3 1 543 63 63 ASP CB C 40.168 0.3 1 544 63 63 ASP N N 123.850 0.3 1 545 64 64 MET H H 8.689 0.03 1 546 64 64 MET HA H 4.362 0.03 1 547 64 64 MET HB2 H 1.617 0.03 2 548 64 64 MET HB3 H 2.160 0.03 2 549 64 64 MET HE H 1.956 0.03 1 550 64 64 MET HG2 H 2.510 0.03 2 551 64 64 MET HG3 H 2.672 0.03 2 552 64 64 MET CA C 56.928 0.3 1 553 64 64 MET CB C 32.524 0.3 1 554 64 64 MET CE C 19.640 0.3 1 555 64 64 MET CG C 33.300 0.3 1 556 64 64 MET N N 119.580 0.3 1 557 65 65 GLN H H 8.527 0.03 1 558 65 65 GLN HA H 4.345 0.03 1 559 65 65 GLN HB2 H 2.262 0.03 2 560 65 65 GLN HB3 H 2.330 0.03 2 561 65 65 GLN HE21 H 7.431 0.03 2 562 65 65 GLN HE22 H 6.870 0.03 2 563 65 65 GLN HG2 H 2.529 0.03 2 564 65 65 GLN HG3 H 2.619 0.03 2 565 65 65 GLN CA C 59.084 0.3 1 566 65 65 GLN CB C 28.309 0.3 1 567 65 65 GLN CG C 34.340 0.3 1 568 65 65 GLN N N 123.140 0.3 1 569 65 65 GLN NE2 N 111.958 0.3 1 570 66 66 LYS H H 7.497 0.03 1 571 66 66 LYS HA H 4.168 0.03 1 572 66 66 LYS HB2 H 2.018 0.03 2 573 66 66 LYS HD2 H 1.747 0.03 2 574 66 66 LYS HE2 H 3.020 0.03 2 575 66 66 LYS HG2 H 1.567 0.03 2 576 66 66 LYS HG3 H 1.749 0.03 2 577 66 66 LYS CA C 58.790 0.3 1 578 66 66 LYS CB C 32.426 0.3 1 579 66 66 LYS CD C 29.362 0.3 1 580 66 66 LYS CE C 42.300 0.3 1 581 66 66 LYS CG C 25.547 0.3 1 582 66 66 LYS N N 119.580 0.3 1 583 67 67 GLN H H 7.340 0.03 1 584 67 67 GLN HA H 4.577 0.03 1 585 67 67 GLN HB2 H 2.087 0.03 2 586 67 67 GLN HB3 H 2.400 0.03 2 587 67 67 GLN HE21 H 7.169 0.03 2 588 67 67 GLN HE22 H 6.620 0.03 2 589 67 67 GLN HG2 H 2.400 0.03 2 590 67 67 GLN CA C 54.869 0.3 1 591 67 67 GLN CB C 29.779 0.3 1 592 67 67 GLN CG C 34.164 0.3 1 593 67 67 GLN N N 116.039 0.3 1 594 67 67 GLN NE2 N 111.070 0.3 1 595 68 68 GLY H H 7.770 0.03 1 596 68 68 GLY HA2 H 3.839 0.03 2 597 68 68 GLY HA3 H 4.190 0.03 2 598 68 68 GLY CA C 46.049 0.3 1 599 68 68 GLY N N 130.050 0.3 1 600 69 69 CYS H H 7.699 0.03 1 601 69 69 CYS HA H 4.812 0.03 1 602 69 69 CYS HB2 H 2.417 0.03 2 603 69 69 CYS HB3 H 2.781 0.03 2 604 69 69 CYS CA C 58.500 0.3 1 605 69 69 CYS CB C 30.500 0.3 1 606 69 69 CYS N N 106.61 0.3 1 607 70 70 ASP H H 8.347 0.03 1 608 70 70 ASP HA H 4.937 0.03 1 609 70 70 ASP HB2 H 2.417 0.03 2 610 70 70 ASP HB3 H 2.630 0.03 2 611 70 70 ASP CA C 53.399 0.3 1 612 70 70 ASP CB C 43.800 0.3 1 613 70 70 ASP N N 122.780 0.3 1 614 71 71 CYS H H 8.520 0.03 1 615 71 71 CYS HA H 5.820 0.03 1 616 71 71 CYS HB2 H 2.712 0.03 2 617 71 71 CYS HB3 H 2.897 0.03 2 618 71 71 CYS CA C 58.050 0.3 1 619 71 71 CYS CB C 32.720 0.3 1 620 71 71 CYS N N 116.920 0.3 1 621 72 72 GLU H H 8.893 0.03 1 622 72 72 GLU HA H 4.750 0.03 1 623 72 72 GLU HB2 H 1.930 0.03 2 624 72 72 GLU HB3 H 2.071 0.03 2 625 72 72 GLU HG2 H 2.191 0.03 2 626 72 72 GLU HG3 H 2.236 0.03 2 627 72 72 GLU CA C 55.065 0.3 1 628 72 72 GLU CB C 34.010 0.3 1 629 72 72 GLU CG C 36.689 0.3 1 630 72 72 GLU N N 119.230 0.3 1 631 73 73 CYS H H 9.222 0.03 1 632 73 73 CYS HA H 4.150 0.03 1 633 73 73 CYS HB2 H 1.156 0.03 2 634 73 73 CYS HB3 H 2.005 0.03 2 635 73 73 CYS CA C 58.820 0.3 1 636 73 73 CYS CB C 26.990 0.3 1 637 73 73 CYS N N 125.970 0.3 1 638 74 74 LEU H H 9.097 0.03 1 639 74 74 LEU HA H 4.543 0.03 1 640 74 74 LEU HB2 H 1.328 0.03 2 641 74 74 LEU HB3 H 1.681 0.03 2 642 74 74 LEU HD1 H 0.779 0.03 2 643 74 74 LEU HD2 H 0.682 0.03 2 644 74 74 LEU HG H 1.498 0.03 1 645 74 74 LEU CA C 54.281 0.3 1 646 74 74 LEU CB C 41.100 0.3 1 647 74 74 LEU CD1 C 25.793 0.3 1 648 74 74 LEU CD2 C 21.560 0.3 1 649 74 74 LEU CG C 26.770 0.3 1 650 74 74 LEU N N 129.170 0.3 1 651 75 75 GLY H H 7.531 0.03 1 652 75 75 GLY HA2 H 3.439 0.03 2 653 75 75 GLY HA3 H 3.999 0.03 2 654 75 75 GLY CA C 43.350 0.3 1 655 75 75 GLY N N 105.73 0.3 1 656 76 76 GLY H H 8.043 0.03 1 657 76 76 GLY HA2 H 3.408 0.03 2 658 76 76 GLY HA3 H 4.195 0.03 2 659 76 76 GLY CA C 45.150 0.3 1 660 76 76 GLY N N 103.06 0.3 1 661 77 77 GLY H H 7.590 0.03 1 662 77 77 GLY HA2 H 3.915 0.03 2 663 77 77 GLY HA3 H 4.149 0.03 2 664 77 77 GLY CA C 46.260 0.3 1 665 77 77 GLY N N 104.91 0.3 1 666 78 78 ARG H H 9.884 0.03 1 667 78 78 ARG HA H 4.940 0.03 1 668 78 78 ARG HB2 H 0.515 0.03 2 669 78 78 ARG HB3 H 0.760 0.03 2 670 78 78 ARG HD2 H 2.754 0.03 2 671 78 78 ARG HD3 H 2.902 0.03 2 672 78 78 ARG HG2 H 1.260 0.03 2 673 78 78 ARG HG3 H 1.390 0.03 2 674 78 78 ARG CA C 54.400 0.3 1 675 78 78 ARG CB C 34.600 0.3 1 676 78 78 ARG CD C 43.600 0.3 1 677 78 78 ARG CG C 28.010 0.3 1 678 78 78 ARG N N 130.765 0.3 1 679 79 79 ILE H H 8.692 0.03 1 680 79 79 ILE HA H 4.499 0.03 1 681 79 79 ILE HB H 0.610 0.03 1 682 79 79 ILE HD1 H 0.059 0.03 1 683 79 79 ILE HG12 H 0.330 0.03 1 684 79 79 ILE HG13 H 1.061 0.03 1 685 79 79 ILE HG2 H 0.303 0.03 1 686 79 79 ILE CA C 59.422 0.3 1 687 79 79 ILE CB C 41.810 0.3 1 688 79 79 ILE CD1 C 13.50 0.3 1 689 79 79 ILE CG1 C 28.670 0.3 1 690 79 79 ILE CG2 C 17.990 0.3 1 691 79 79 ILE N N 120.297 0.3 1 692 80 80 SER H H 8.937 0.03 1 693 80 80 SER HB2 H 3.909 0.03 2 694 80 80 SER HB3 H 3.989 0.03 2 695 80 80 SER CA C 55.400 0.3 1 696 80 80 SER CB C 64.100 0.3 1 697 80 80 SER N N 118.345 0.3 1 698 81 81 HIS HA H 4.138 0.03 1 699 81 81 HIS HB2 H 2.857 0.03 2 700 81 81 HIS HB3 H 3.120 0.03 2 701 81 81 HIS CA C 54.730 0.3 1 702 81 81 HIS CB C 32.020 0.3 1 703 82 82 GLN H H 8.926 0.03 1 704 82 82 GLN HA H 4.093 0.03 1 705 82 82 GLN HB2 H 2.070 0.03 2 706 82 82 GLN HE21 H 7.588 0.03 2 707 82 82 GLN HE22 H 6.870 0.03 2 708 82 82 GLN HG2 H 2.403 0.03 2 709 82 82 GLN CA C 58.700 0.3 1 710 82 82 GLN CB C 28.000 0.3 1 711 82 82 GLN CG C 34.020 0.3 1 712 82 82 GLN N N 123.930 0.3 1 713 82 82 GLN NE2 N 113.460 0.3 1 714 83 83 SER HA H 4.275 0.03 1 715 83 83 SER HB2 H 3.895 0.03 2 716 83 83 SER CA C 59.160 0.3 1 717 83 83 SER CB C 63.200 0.3 1 718 84 84 GLN HE21 H 7.364 0.03 2 719 84 84 GLN HE22 H 6.776 0.03 2 720 84 84 GLN NE2 N 111.780 0.3 1 721 87 87 LYS HA H 5.382 0.03 1 722 87 87 LYS HB2 H 1.471 0.03 2 723 87 87 LYS HB3 H 1.751 0.03 2 724 87 87 LYS HD2 H 1.536 0.03 2 725 87 87 LYS HD3 H 1.594 0.03 2 726 87 87 LYS HE2 H 2.888 0.03 2 727 87 87 LYS HG2 H 1.272 0.03 2 728 87 87 LYS HG3 H 1.380 0.03 2 729 87 87 LYS CA C 55.170 0.3 1 730 87 87 LYS CB C 37.400 0.3 1 731 87 87 LYS CD C 29.550 0.3 1 732 87 87 LYS CE C 42.260 0.3 1 733 87 87 LYS CG C 25.110 0.3 1 734 88 88 ILE H H 8.680 0.03 1 735 88 88 ILE HA H 5.180 0.03 1 736 88 88 ILE HG2 H 0.623 0.03 1 737 88 88 ILE CA C 60.100 0.3 1 738 88 88 ILE CG2 C 18.870 0.3 1 739 88 88 ILE N N 124.820 0.3 1 740 89 89 HIS HA H 5.744 0.03 1 741 89 89 HIS HB2 H 2.901 0.03 2 742 89 89 HIS HB3 H 2.760 0.03 2 743 89 89 HIS HE1 H 7.290 0.03 3 744 89 89 HIS CA C 54.370 0.3 1 745 89 89 HIS CB C 34.876 0.3 1 746 89 89 HIS CE1 C 137.520 0.3 1 747 90 90 VAL H H 8.425 0.03 1 748 90 90 VAL HA H 4.339 0.03 1 749 90 90 VAL HB H 1.894 0.03 1 750 90 90 VAL HG1 H 0.507 0.03 2 751 90 90 VAL HG2 H 0.651 0.03 2 752 90 90 VAL CA C 61.500 0.3 1 753 90 90 VAL CB C 33.110 0.3 1 754 90 90 VAL CG1 C 21.772 0.3 1 755 90 90 VAL CG2 C 22.655 0.3 1 756 90 90 VAL N N 129.900 0.3 1 757 91 91 TYR H H 8.673 0.03 1 758 91 91 TYR HA H 5.389 0.03 1 759 91 91 TYR HB2 H 2.659 0.03 2 760 91 91 TYR HB3 H 3.018 0.03 2 761 91 91 TYR HD1 H 6.768 0.03 3 762 91 91 TYR HE1 H 6.492 0.03 3 763 91 91 TYR CA C 56.045 0.3 1 764 91 91 TYR CB C 38.404 0.3 1 765 91 91 TYR CD1 C 135.094 0.3 3 766 91 91 TYR CE1 C 117.620 0.3 3 767 91 91 TYR N N 122.780 0.3 1 768 92 92 GLY H H 8.211 0.03 1 769 92 92 GLY HA2 H 4.102 0.03 2 770 92 92 GLY HA3 H 4.204 0.03 2 771 92 92 GLY CA C 45.800 0.3 1 772 92 92 GLY N N 104.50 0.3 1 773 93 93 TYR H H 8.220 0.03 1 774 93 93 TYR HA H 5.221 0.03 1 775 93 93 TYR HB2 H 2.463 0.03 2 776 93 93 TYR HB3 H 3.219 0.03 2 777 93 93 TYR HD1 H 6.870 0.03 3 778 93 93 TYR HE1 H 6.837 0.03 3 779 93 93 TYR CA C 56.535 0.3 1 780 93 93 TYR CB C 40.700 0.3 1 781 93 93 TYR CD1 C 133.590 0.3 3 782 93 93 TYR CE1 C 118.450 0.3 3 783 93 93 TYR N N 114.970 0.3 1 784 94 94 SER H H 5.960 0.03 1 785 94 94 SER HA H 4.645 0.03 1 786 94 94 SER HB2 H 2.326 0.03 2 787 94 94 SER HB3 H 3.160 0.03 2 788 94 94 SER CA C 55.100 0.3 1 789 94 94 SER CB C 64.827 0.3 1 790 94 94 SER N N 111.600 0.3 1 791 95 95 MET HA H 4.391 0.03 1 792 95 95 MET HB2 H 2.172 0.03 2 793 95 95 MET HB3 H 2.273 0.03 2 794 95 95 MET HG2 H 2.719 0.03 2 795 95 95 MET HG3 H 2.786 0.03 2 796 95 95 MET CA C 58.380 0.3 1 797 95 95 MET CB C 32.400 0.3 1 798 95 95 MET CG C 32.403 0.3 1 799 96 96 ALA HA H 3.972 0.03 1 800 96 96 ALA HB H 0.783 0.03 1 801 96 96 ALA CA C 54.590 0.3 1 802 96 96 ALA CB C 18.705 0.3 1 803 97 97 TYR H H 7.245 0.03 1 804 97 97 TYR HA H 4.726 0.03 1 805 97 97 TYR HB2 H 2.129 0.03 2 806 97 97 TYR HB3 H 3.072 0.03 2 807 97 97 TYR HD1 H 6.805 0.03 3 808 97 97 TYR HE1 H 6.406 0.03 3 809 97 97 TYR CA C 56.339 0.3 1 810 97 97 TYR CB C 40.470 0.3 1 811 97 97 TYR CD1 C 132.500 0.3 3 812 97 97 TYR CE1 C 117.180 0.3 3 813 97 97 TYR N N 111.690 0.3 1 814 98 98 GLY H H 7.559 0.03 1 815 98 98 GLY HA2 H 4.170 0.03 2 816 98 98 GLY HA3 H 4.450 0.03 2 817 98 98 GLY CA C 44.700 0.3 1 818 98 98 GLY N N 109.470 0.3 1 819 99 99 PRO HA H 4.974 0.03 1 820 99 99 PRO HB2 H 2.084 0.03 2 821 99 99 PRO HB3 H 2.413 0.03 2 822 99 99 PRO HD2 H 3.711 0.03 2 823 99 99 PRO HD3 H 3.822 0.03 2 824 99 99 PRO HG2 H 2.120 0.03 2 825 99 99 PRO HG3 H 2.286 0.03 2 826 99 99 PRO CA C 62.416 0.3 1 827 99 99 PRO CB C 31.446 0.3 1 828 99 99 PRO CD C 49.600 0.3 1 829 99 99 PRO CG C 27.100 0.3 1 830 100 100 ALA H H 7.420 0.03 1 831 100 100 ALA HA H 4.256 0.03 1 832 100 100 ALA HB H 0.751 0.03 1 833 100 100 ALA CA C 50.851 0.3 1 834 100 100 ALA CB C 19.200 0.3 1 835 100 100 ALA N N 126.320 0.3 1 836 101 101 GLN H H 7.840 0.03 1 837 101 101 GLN HA H 4.020 0.03 1 838 101 101 GLN HB2 H 1.764 0.03 2 839 101 101 GLN HB3 H 1.915 0.03 2 840 101 101 GLN HE21 H 7.476 0.03 2 841 101 101 GLN HE22 H 6.736 0.03 2 842 101 101 GLN HG2 H 2.204 0.03 2 843 101 101 GLN HG3 H 2.271 0.03 2 844 101 101 GLN CA C 54.700 0.3 1 845 101 101 GLN CB C 26.447 0.3 1 846 101 101 GLN CG C 33.833 0.3 1 847 101 101 GLN N N 119.940 0.3 1 848 101 101 GLN NE2 N 112.400 0.3 1 849 102 102 HIS H H 6.931 0.03 1 850 102 102 HIS HA H 4.035 0.03 1 851 102 102 HIS HB2 H 2.648 0.03 2 852 102 102 HIS HB3 H 2.901 0.03 2 853 102 102 HIS HD2 H 6.434 0.03 3 854 102 102 HIS HE1 H 7.535 0.03 3 855 102 102 HIS CA C 58.070 0.3 1 856 102 102 HIS CB C 31.570 0.3 1 857 102 102 HIS CD2 C 116.900 0.3 1 858 102 102 HIS CE1 C 139.500 0.3 1 859 102 102 HIS N N 125.797 0.3 1 860 103 103 ALA H H 8.266 0.03 1 861 103 103 ALA HA H 3.085 0.03 1 862 103 103 ALA HB H 0.876 0.03 1 863 103 103 ALA CA C 54.900 0.3 1 864 103 103 ALA CB C 18.200 0.3 1 865 103 103 ALA N N 122.420 0.3 1 866 104 104 ILE H H 7.433 0.03 1 867 104 104 ILE HA H 3.716 0.03 1 868 104 104 ILE HB H 1.926 0.03 1 869 104 104 ILE HD1 H 0.750 0.03 1 870 104 104 ILE HG12 H 1.065 0.03 1 871 104 104 ILE HG13 H 1.452 0.03 1 872 104 104 ILE HG2 H 0.750 0.03 1 873 104 104 ILE CA C 63.886 0.3 1 874 104 104 ILE CB C 37.130 0.3 1 875 104 104 ILE CD1 C 12.41 0.3 1 876 104 104 ILE CG1 C 28.000 0.3 1 877 104 104 ILE CG2 C 17.030 0.3 1 878 104 104 ILE N N 119.760 0.3 1 879 105 105 SER H H 7.081 0.03 1 880 105 105 SER HA H 3.783 0.03 1 881 105 105 SER HB2 H 3.471 0.03 2 882 105 105 SER HB3 H 3.975 0.03 2 883 105 105 SER CA C 60.456 0.3 1 884 105 105 SER CB C 61.600 0.3 1 885 105 105 SER N N 114.790 0.3 1 886 106 106 THR H H 8.512 0.03 1 887 106 106 THR HA H 3.525 0.03 1 888 106 106 THR HB H 4.044 0.03 1 889 106 106 THR HG2 H 1.173 0.03 1 890 106 106 THR CA C 67.266 0.3 1 891 106 106 THR CB C 68.290 0.3 1 892 106 106 THR CG2 C 22.442 0.3 1 893 106 106 THR N N 114.790 0.3 1 894 107 107 GLU H H 7.294 0.03 1 895 107 107 GLU HA H 3.980 0.03 1 896 107 107 GLU HB2 H 2.180 0.03 2 897 107 107 GLU HG2 H 2.295 0.03 2 898 107 107 GLU HG3 H 2.412 0.03 2 899 107 107 GLU CA C 59.868 0.3 1 900 107 107 GLU CB C 29.387 0.3 1 901 107 107 GLU CG C 36.044 0.3 1 902 107 107 GLU N N 122.960 0.3 1 903 108 108 LYS H H 7.363 0.03 1 904 108 108 LYS HA H 4.136 0.03 1 905 108 108 LYS HB2 H 1.880 0.03 2 906 108 108 LYS HB3 H 1.629 0.03 2 907 108 108 LYS HD2 H 1.619 0.03 2 908 108 108 LYS HD3 H 1.455 0.03 2 909 108 108 LYS HE2 H 2.847 0.03 2 910 108 108 LYS HE3 H 3.019 0.03 2 911 108 108 LYS HG2 H 1.660 0.03 2 912 108 108 LYS HG3 H 1.367 0.03 2 913 108 108 LYS CA C 58.006 0.3 1 914 108 108 LYS CB C 31.838 0.3 1 915 108 108 LYS CD C 28.450 0.3 1 916 108 108 LYS CE C 42.500 0.3 1 917 108 108 LYS CG C 24.890 0.3 1 918 108 108 LYS N N 116.920 0.3 1 919 109 109 ILE H H 8.449 0.03 1 920 109 109 ILE HA H 3.517 0.03 1 921 109 109 ILE HB H 1.675 0.03 1 922 109 109 ILE HD1 H 0.387 0.03 1 923 109 109 ILE HG12 H 1.835 0.03 1 924 109 109 ILE HG13 H 0.594 0.03 1 925 109 109 ILE HG2 H 0.748 0.03 1 926 109 109 ILE CA C 66.300 0.3 1 927 109 109 ILE CB C 38.680 0.3 1 928 109 109 ILE CD1 C 14.40 0.3 1 929 109 109 ILE CG1 C 30.700 0.3 1 930 109 109 ILE CG2 C 20.200 0.3 1 931 109 109 ILE N N 121.360 0.3 1 932 110 110 LYS H H 8.864 0.03 1 933 110 110 LYS HA H 3.918 0.03 1 934 110 110 LYS HB2 H 1.801 0.03 2 935 110 110 LYS HB3 H 1.936 0.03 2 936 110 110 LYS HD2 H 1.640 0.03 2 937 110 110 LYS HD3 H 1.914 0.03 2 938 110 110 LYS HE2 H 3.061 0.03 2 939 110 110 LYS HE3 H 3.135 0.03 2 940 110 110 LYS HG2 H 1.630 0.03 2 941 110 110 LYS HG3 H 1.540 0.03 2 942 110 110 LYS CA C 59.200 0.3 1 943 110 110 LYS CB C 32.700 0.3 1 944 110 110 LYS CD C 29.539 0.3 1 945 110 110 LYS CE C 42.500 0.3 1 946 110 110 LYS CG C 25.458 0.3 1 947 110 110 LYS N N 121.006 0.3 1 948 111 111 ALA H H 6.924 0.03 1 949 111 111 ALA HA H 4.132 0.03 1 950 111 111 ALA HB H 1.502 0.03 1 951 111 111 ALA CA C 54.281 0.3 1 952 111 111 ALA CB C 18.116 0.3 1 953 111 111 ALA N N 117.810 0.3 1 954 112 112 LYS H H 7.130 0.03 1 955 112 112 LYS HA H 4.110 0.03 1 956 112 112 LYS HB2 H 1.617 0.03 2 957 112 112 LYS HB3 H 1.727 0.03 2 958 112 112 LYS HD2 H 1.403 0.03 2 959 112 112 LYS HD3 H 1.681 0.03 2 960 112 112 LYS HE2 H 2.826 0.03 2 961 112 112 LYS HE3 H 2.920 0.03 2 962 112 112 LYS HG2 H 0.695 0.03 2 963 112 112 LYS CA C 56.437 0.3 1 964 112 112 LYS CB C 33.014 0.3 1 965 112 112 LYS CD C 28.900 0.3 1 966 112 112 LYS CE C 42.570 0.3 1 967 112 112 LYS CG C 25.300 0.3 1 968 112 112 LYS N N 118.160 0.3 1 969 113 113 TYR H H 7.924 0.03 1 970 113 113 TYR CA C 54.800 0.3 1 971 113 113 TYR CB C 36.900 0.3 1 972 113 113 TYR N N 118.878 0.3 1 973 117 117 GLU HA H 4.677 0.03 1 974 117 117 GLU HB2 H 2.020 0.03 2 975 117 117 GLU HB3 H 2.110 0.03 2 976 117 117 GLU HG2 H 2.190 0.03 2 977 117 117 GLU HG3 H 2.303 0.03 2 978 117 117 GLU CA C 56.045 0.3 1 979 117 117 GLU CB C 30.661 0.3 1 980 117 117 GLU CG C 36.364 0.3 1 981 118 118 VAL H H 8.774 0.03 1 982 118 118 VAL HA H 5.517 0.03 1 983 118 118 VAL HB H 2.038 0.03 1 984 118 118 VAL HG1 H 0.844 0.03 2 985 118 118 VAL HG2 H 0.902 0.03 2 986 118 118 VAL CA C 60.900 0.3 1 987 118 118 VAL CB C 32.500 0.3 1 988 118 118 VAL CG1 C 21.900 0.3 1 989 118 118 VAL CG2 C 22.260 0.3 1 990 118 118 VAL N N 130.580 0.3 1 991 119 119 THR H H 9.202 0.03 1 992 119 119 THR HA H 4.903 0.03 1 993 119 119 THR HB H 4.547 0.03 1 994 119 119 THR HG2 H 1.151 0.03 1 995 119 119 THR CA C 59.574 0.3 1 996 119 119 THR CB C 72.70 0.3 1 997 119 119 THR CG2 C 21.992 0.3 1 998 119 119 THR N N 119.580 0.3 1 999 120 120 TRP H H 8.218 0.03 1 1000 120 120 TRP HA H 5.808 0.03 1 1001 120 120 TRP HB2 H 3.138 0.03 2 1002 120 120 TRP HD1 H 7.194 0.03 1 1003 120 120 TRP HE1 H 10.391 0.03 1 1004 120 120 TRP HE3 H 7.585 0.03 1 1005 120 120 TRP HH2 H 7.288 0.03 1 1006 120 120 TRP HZ2 H 7.554 0.03 1 1007 120 120 TRP HZ3 H 7.350 0.03 1 1008 120 120 TRP CA C 54.967 0.3 1 1009 120 120 TRP CB C 33.014 0.3 1 1010 120 120 TRP CD1 C 127.836 0.3 3 1011 120 120 TRP CE3 C 120.324 0.3 3 1012 120 120 TRP CH2 C 124.300 0.3 1 1013 120 120 TRP CZ2 C 114.911 0.3 3 1014 120 120 TRP CZ3 C 120.543 0.3 3 1015 120 120 TRP N N 114.620 0.3 1 1016 120 120 TRP NE1 N 130.580 0.3 1 1017 121 121 ALA H H 8.631 0.03 1 1018 121 121 ALA HA H 4.344 0.03 1 1019 121 121 ALA HB H 1.591 0.03 1 1020 121 121 ALA CA C 51.773 0.3 1 1021 121 121 ALA CB C 23.100 0.3 1 1022 121 121 ALA N N 121.360 0.3 1 1023 122 122 ASN H H 8.861 0.03 1 1024 122 122 ASN HA H 5.451 0.03 1 1025 122 122 ASN HB2 H 2.908 0.03 2 1026 122 122 ASN HB3 H 3.080 0.03 2 1027 122 122 ASN HD21 H 7.799 0.03 2 1028 122 122 ASN HD22 H 7.046 0.03 2 1029 122 122 ASN CA C 53.157 0.3 1 1030 122 122 ASN CB C 38.900 0.3 1 1031 122 122 ASN N N 119.232 0.3 1 1032 122 122 ASN ND2 N 112.490 0.3 1 1033 123 123 ASP H H 8.121 0.03 1 1034 123 123 ASP HA H 4.838 0.03 1 1035 123 123 ASP HB2 H 2.737 0.03 2 1036 123 123 ASP CA C 53.912 0.3 1 1037 123 123 ASP CB C 42.549 0.3 1 1038 123 123 ASP N N 119.590 0.3 1 1039 124 124 GLY H H 8.357 0.03 1 1040 124 124 GLY HA2 H 3.826 0.03 1 1041 124 124 GLY HA3 H 3.976 0.03 1 1042 124 124 GLY CA C 45.559 0.3 1 1043 124 124 GLY N N 107.34 0.3 1 1044 125 125 TYR H H 7.652 0.03 1 1045 125 125 TYR HA H 4.350 0.03 1 1046 125 125 TYR HB2 H 2.820 0.03 2 1047 125 125 TYR HB3 H 2.947 0.03 2 1048 125 125 TYR HD1 H 6.765 0.03 3 1049 125 125 TYR HE1 H 6.732 0.03 3 1050 125 125 TYR CA C 59.850 0.3 1 1051 125 125 TYR CB C 39.800 0.3 1 1052 125 125 TYR CD1 C 132.930 0.3 3 1053 125 125 TYR CE1 C 118.060 0.3 3 1054 125 125 TYR N N 123.846 0.3 1 stop_ save_