data_16007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein TM1367 ; _BMRB_accession_number 16007 _BMRB_flat_file_name bmr16007.str _Entry_type original _Submission_date 2008-10-27 _Accession_date 2008-10-27 _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 Mohanty Biswaranjan . . 2 Pedrini Bill . . 3 Serrano Pedro . . 4 Geralt Michel . . 5 Horst Reto . . 6 Wilson Ian . . 7 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 766 "13C chemical shifts" 550 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 update BMRB "update entry citation, and column of '_Atom_chem_shift.Entity_assembly_ID'" 2010-06-02 update BMRB 'edit assembly name' 2009-04-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparison of NMR and crystal structures for the proteins TM1112 and TM1367.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20944235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Pedrini Bill . . 4 Jaudzems Kristaps . . 5 Geralt Michael . . 6 Horst Reto . . 7 Herrmann Torsten . . 8 Elsliger 'Marc Andre' . . 9 Wilson Ian A. . 10 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun.' _Journal_name_full 'Acta crystallographica. Section F, Structural biology and crystallization communications' _Journal_volume 66 _Journal_issue 'Pt 10' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1381 _Page_last 1392 _Year 2010 _Details . loop_ _Keyword 'Thermotoga Maritima' TM1367 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TM1367 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TM1367 $TM1367 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_TM1367 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TM1367 _Molecular_mass 13923 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MRVELLFESGKCVIDLNEEY EVVKLLKEKIPFESVVNTWG EEIYFSTPVNVQKMENPREV VEIGDVGYWPPGKALCLFFG KTPMSDDKIQPASAVNVIGK IVEGLEDLKKIKDGEKVAVR FASS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 VAL 4 GLU 5 LEU 6 LEU 7 PHE 8 GLU 9 SER 10 GLY 11 LYS 12 CYS 13 VAL 14 ILE 15 ASP 16 LEU 17 ASN 18 GLU 19 GLU 20 TYR 21 GLU 22 VAL 23 VAL 24 LYS 25 LEU 26 LEU 27 LYS 28 GLU 29 LYS 30 ILE 31 PRO 32 PHE 33 GLU 34 SER 35 VAL 36 VAL 37 ASN 38 THR 39 TRP 40 GLY 41 GLU 42 GLU 43 ILE 44 TYR 45 PHE 46 SER 47 THR 48 PRO 49 VAL 50 ASN 51 VAL 52 GLN 53 LYS 54 MET 55 GLU 56 ASN 57 PRO 58 ARG 59 GLU 60 VAL 61 VAL 62 GLU 63 ILE 64 GLY 65 ASP 66 VAL 67 GLY 68 TYR 69 TRP 70 PRO 71 PRO 72 GLY 73 LYS 74 ALA 75 LEU 76 CYS 77 LEU 78 PHE 79 PHE 80 GLY 81 LYS 82 THR 83 PRO 84 MET 85 SER 86 ASP 87 ASP 88 LYS 89 ILE 90 GLN 91 PRO 92 ALA 93 SER 94 ALA 95 VAL 96 ASN 97 VAL 98 ILE 99 GLY 100 LYS 101 ILE 102 VAL 103 GLU 104 GLY 105 LEU 106 GLU 107 ASP 108 LEU 109 LYS 110 LYS 111 ILE 112 LYS 113 ASP 114 GLY 115 GLU 116 LYS 117 VAL 118 ALA 119 VAL 120 ARG 121 PHE 122 ALA 123 SER 124 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 1ZX8 "Crystal Structure Of An Atypical Cyclophilin (Peptidylprolyl Cis-Trans Isomerase) (Tm1367) From Thermotoga Maritima At 1.90 A R" 99.19 136 98.37 98.37 1.25e-79 PDB 2KA0 "Nmr Structure Of The Protein Tm1367" 100.00 124 100.00 100.00 4.05e-82 GB AAD36437 "conserved hypothetical protein [Thermotoga maritima MSB8]" 100.00 124 100.00 100.00 4.05e-82 GB ABQ47429 "protein of unknown function DUF369 [Thermotoga petrophila RKU-1]" 100.00 124 99.19 100.00 7.46e-82 GB ACB09806 "protein of unknown function DUF369 [Thermotoga sp. RQ2]" 100.00 124 99.19 100.00 7.62e-82 GB ADA67518 "protein of unknown function DUF369 [Thermotoga naphthophila RKU-10]" 100.00 124 99.19 100.00 7.62e-82 GB AGL50298 "DUF369 domain-containing protein [Thermotoga maritima MSB8]" 100.00 124 100.00 100.00 4.05e-82 REF NP_229168 "hypothetical protein TM1367 [Thermotoga maritima MSB8]" 100.00 124 100.00 100.00 4.05e-82 REF WP_004081563 "hypothetical protein [Thermotoga maritima]" 100.00 124 100.00 100.00 4.05e-82 REF WP_011943885 "hypothetical protein [Thermotoga petrophila]" 100.00 124 99.19 100.00 7.46e-82 REF WP_012311149 "MULTISPECIES: hypothetical protein [Thermotoga]" 100.00 124 99.19 100.00 7.62e-82 REF WP_038034479 "MULTISPECIES: hypothetical protein [Thermotoga]" 100.00 124 97.58 99.19 6.69e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM1367 'Thermotoga maritima' 2336 Bacteria thermotogae Thermotoga maritima 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 $TM1367 'recombinant technology' . Escherichia coli 'Rosseta DE3' pET25b 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 DTT 0.5 mM 'natural abundance' D10-DTT 4.5 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' $TM1367 1.5 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version CYANA3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_MOLMOL _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ASCAN _Saveframe_category software _Name ASCAN _Version . loop_ _Vendor _Address _Electronic_address '(ASCAN)-Fiorito,Herrmann,Damberger and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_MATCH _Saveframe_category software _Name MATCH _Version . loop_ _Vendor _Address _Electronic_address '(MATCH)-Volk, Herrmann and K. Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_[15N,1H]_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [15N,1H] HSQC' _Sample_label $sample_1 save_ save_2D_[13C,1H]_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C,1H] HSQC' _Sample_label $sample_1 save_ save_3D_15N_-_resolved_[1H,1H]_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N - resolved [1H,1H] NOESY' _Sample_label $sample_1 save_ save_3D_13C-resolved_[1H,1H]_NOESY,_aliphatic_13C_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-resolved [1H,1H] NOESY, aliphatic 13C' _Sample_label $sample_1 save_ save_3D_13C-resolved_[1H,1H]_NOESY,_aromatic_13C_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-resolved [1H,1H] NOESY, aromatic 13C' _Sample_label $sample_1 save_ save_4D-APSY-HACANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-APSY-HACANH _Sample_label $sample_1 save_ save_5D-APSY-HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-APSY-HACACONH _Sample_label $sample_1 save_ save_5D-APSY-CBCACONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-APSY-CBCACONH _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' 0.2 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 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_ _Software_label $CARA $ASCAN $MATCH stop_ loop_ _Experiment_label '2D [15N,1H] HSQC' '2D [13C,1H] HSQC' '3D 15N - resolved [1H,1H] NOESY' '3D 13C-resolved [1H,1H] NOESY, aliphatic 13C' '3D 13C-resolved [1H,1H] NOESY, aromatic 13C' 4D-APSY-HACANH 5D-APSY-HACACONH 5D-APSY-CBCACONH 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 TM1367 _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 4.079 0.01 1 2 1 1 MET HB2 H 2.250 0.01 2 3 1 1 MET HB3 H 2.250 0.01 2 4 1 1 MET HE H 1.916 0.01 1 5 1 1 MET HG2 H 2.664 0.01 2 6 1 1 MET HG3 H 2.254 0.01 2 7 1 1 MET C C 172.070 0.080 1 8 1 1 MET CA C 55.140 0.2 1 9 1 1 MET CB C 33.902 0.2 1 10 1 1 MET CE C 17.753 0.2 1 11 1 1 MET CG C 31.012 0.2 1 12 2 2 ARG H H 9.247 0.01 1 13 2 2 ARG HA H 5.249 0.01 1 14 2 2 ARG HB2 H 1.769 0.01 2 15 2 2 ARG HB3 H 1.541 0.01 2 16 2 2 ARG HD2 H 3.071 0.01 2 17 2 2 ARG HD3 H 3.272 0.01 2 18 2 2 ARG HE H 7.691 0.01 1 19 2 2 ARG HG2 H 1.689 0.01 2 20 2 2 ARG HG3 H 1.345 0.01 2 21 2 2 ARG C C 176.020 0.080 1 22 2 2 ARG CA C 56.360 0.2 1 23 2 2 ARG CB C 31.953 0.2 1 24 2 2 ARG CD C 43.563 0.2 1 25 2 2 ARG CG C 28.412 0.2 1 26 2 2 ARG N N 129.420 0.2 1 27 2 2 ARG NE N 83.081 0.2 1 28 3 3 VAL H H 9.361 0.01 1 29 3 3 VAL HA H 4.464 0.01 1 30 3 3 VAL HB H 1.778 0.01 1 31 3 3 VAL HG1 H 0.670 0.01 2 32 3 3 VAL HG2 H 0.770 0.01 2 33 3 3 VAL C C 173.160 0.080 1 34 3 3 VAL CA C 61.330 0.2 1 35 3 3 VAL CB C 36.251 0.2 1 36 3 3 VAL CG1 C 22.933 0.2 2 37 3 3 VAL CG2 C 21.294 0.2 2 38 3 3 VAL N N 126.750 0.2 1 39 4 4 GLU H H 9.294 0.01 1 40 4 4 GLU HA H 4.807 0.01 1 41 4 4 GLU HB2 H 1.787 0.01 2 42 4 4 GLU HB3 H 1.634 0.01 2 43 4 4 GLU HG2 H 1.896 0.01 2 44 4 4 GLU HG3 H 1.998 0.01 2 45 4 4 GLU C C 173.020 0.080 1 46 4 4 GLU CA C 54.890 0.2 1 47 4 4 GLU CB C 33.146 0.2 1 48 4 4 GLU CG C 37.487 0.2 1 49 4 4 GLU N N 128.550 0.2 1 50 5 5 LEU H H 8.685 0.01 1 51 5 5 LEU HA H 4.547 0.01 1 52 5 5 LEU HB2 H 1.800 0.01 2 53 5 5 LEU HB3 H 0.250 0.01 2 54 5 5 LEU HD1 H 0.695 0.01 2 55 5 5 LEU HD2 H 0.918 0.01 2 56 5 5 LEU HG H 1.434 0.01 1 57 5 5 LEU C C 173.750 0.080 1 58 5 5 LEU CA C 52.450 0.2 1 59 5 5 LEU CB C 41.998 0.2 1 60 5 5 LEU CD1 C 27.149 0.2 2 61 5 5 LEU CD2 C 28.199 0.2 2 62 5 5 LEU CG C 27.484 0.2 1 63 5 5 LEU N N 124.490 0.2 1 64 6 6 LEU H H 8.608 0.01 1 65 6 6 LEU HA H 4.502 0.01 1 66 6 6 LEU HB2 H 1.535 0.01 2 67 6 6 LEU HB3 H 1.476 0.01 2 68 6 6 LEU HD1 H 0.703 0.01 2 69 6 6 LEU HD2 H 0.727 0.01 2 70 6 6 LEU HG H 1.397 0.01 1 71 6 6 LEU C C 176.550 0.080 1 72 6 6 LEU CA C 53.790 0.2 1 73 6 6 LEU CB C 42.240 0.2 1 74 6 6 LEU CD1 C 24.870 0.2 2 75 6 6 LEU CD2 C 24.894 0.2 2 76 6 6 LEU CG C 27.321 0.2 1 77 6 6 LEU N N 123.330 0.2 1 78 7 7 PHE H H 8.344 0.01 1 79 7 7 PHE HA H 5.378 0.01 1 80 7 7 PHE HB2 H 3.718 0.01 2 81 7 7 PHE HB3 H 2.722 0.01 2 82 7 7 PHE HD1 H 6.790 0.01 3 83 7 7 PHE HD2 H 6.792 0.01 3 84 7 7 PHE HE1 H 6.771 0.01 3 85 7 7 PHE HE2 H 6.771 0.01 3 86 7 7 PHE HZ H 6.763 0.01 1 87 7 7 PHE C C 175.050 0.080 1 88 7 7 PHE CA C 55.830 0.2 1 89 7 7 PHE CB C 39.383 0.2 1 90 7 7 PHE CD1 C 130.470 0.2 3 91 7 7 PHE CD2 C 130.470 0.2 3 92 7 7 PHE CE1 C 132.310 0.2 3 93 7 7 PHE CZ C 127.922 0.2 1 94 7 7 PHE N N 125.190 0.2 1 95 8 8 GLU H H 8.226 0.01 1 96 8 8 GLU HA H 4.266 0.01 1 97 8 8 GLU HB2 H 1.834 0.01 2 98 8 8 GLU HB3 H 2.090 0.01 2 99 8 8 GLU HG2 H 2.296 0.01 2 100 8 8 GLU HG3 H 2.663 0.01 2 101 8 8 GLU C C 180.740 0.080 1 102 8 8 GLU CA C 59.530 0.2 1 103 8 8 GLU CB C 29.723 0.2 1 104 8 8 GLU CG C 37.891 0.2 1 105 8 8 GLU N N 120.100 0.2 1 106 9 9 SER H H 9.069 0.01 1 107 9 9 SER HA H 4.467 0.01 1 108 9 9 SER HB2 H 3.718 0.01 2 109 9 9 SER HB3 H 3.718 0.01 2 110 9 9 SER C C 173.740 0.080 1 111 9 9 SER CA C 58.600 0.2 1 112 9 9 SER CB C 63.120 0.2 1 113 9 9 SER N N 112.770 0.2 1 114 10 10 GLY H H 6.925 0.01 1 115 10 10 GLY HA2 H 3.896 0.01 2 116 10 10 GLY HA3 H 3.896 0.01 2 117 10 10 GLY C C 170.040 0.080 1 118 10 10 GLY CA C 45.466 0.2 1 119 10 10 GLY N N 105.760 0.2 1 120 11 11 LYS H H 9.071 0.01 1 121 11 11 LYS HA H 5.484 0.01 1 122 11 11 LYS HB2 H 1.830 0.01 2 123 11 11 LYS HB3 H 1.830 0.01 2 124 11 11 LYS HD2 H 1.463 0.01 2 125 11 11 LYS HD3 H 1.463 0.01 2 126 11 11 LYS HE2 H 2.760 0.01 2 127 11 11 LYS HE3 H 2.760 0.01 2 128 11 11 LYS HG2 H 1.171 0.01 2 129 11 11 LYS HG3 H 1.208 0.01 2 130 11 11 LYS C C 174.230 0.080 1 131 11 11 LYS CA C 55.460 0.2 1 132 11 11 LYS CB C 36.408 0.2 1 133 11 11 LYS CD C 29.608 0.2 1 134 11 11 LYS CE C 42.224 0.2 1 135 11 11 LYS CG C 23.744 0.2 1 136 11 11 LYS N N 118.960 0.2 1 137 12 12 CYS H H 8.917 0.01 1 138 12 12 CYS HA H 5.083 0.01 1 139 12 12 CYS HB2 H 3.640 0.01 2 140 12 12 CYS HB3 H 2.738 0.01 2 141 12 12 CYS C C 171.760 0.080 1 142 12 12 CYS CA C 56.770 0.2 1 143 12 12 CYS CB C 31.267 0.2 1 144 12 12 CYS N N 115.700 0.2 1 145 13 13 VAL H H 8.474 0.01 1 146 13 13 VAL HA H 4.992 0.01 1 147 13 13 VAL HB H 1.688 0.01 1 148 13 13 VAL HG1 H 0.848 0.01 2 149 13 13 VAL HG2 H 0.749 0.01 2 150 13 13 VAL C C 175.660 0.080 1 151 13 13 VAL CA C 61.490 0.2 1 152 13 13 VAL CB C 35.125 0.2 1 153 13 13 VAL CG1 C 21.707 0.2 2 154 13 13 VAL CG2 C 21.337 0.2 2 155 13 13 VAL N N 120.490 0.2 1 156 14 14 ILE H H 9.378 0.01 1 157 14 14 ILE HA H 5.335 0.01 1 158 14 14 ILE HB H 1.779 0.01 1 159 14 14 ILE HD1 H 0.782 0.01 1 160 14 14 ILE HG12 H 1.423 0.01 2 161 14 14 ILE HG13 H 1.320 0.01 2 162 14 14 ILE HG2 H 0.873 0.01 1 163 14 14 ILE C C 172.570 0.080 1 164 14 14 ILE CA C 58.540 0.2 1 165 14 14 ILE CB C 40.755 0.2 1 166 14 14 ILE CD1 C 14.275 0.2 1 167 14 14 ILE CG1 C 26.148 0.2 1 168 14 14 ILE CG2 C 19.203 0.2 1 169 14 14 ILE N N 120.140 0.2 1 170 15 15 ASP H H 9.295 0.01 1 171 15 15 ASP HA H 5.274 0.01 1 172 15 15 ASP HB2 H 2.782 0.01 2 173 15 15 ASP HB3 H 2.191 0.01 2 174 15 15 ASP C C 176.510 0.080 1 175 15 15 ASP CA C 53.050 0.2 1 176 15 15 ASP CB C 44.007 0.2 1 177 15 15 ASP N N 123.200 0.2 1 178 16 16 LEU H H 8.892 0.01 1 179 16 16 LEU HA H 4.981 0.01 1 180 16 16 LEU HB2 H 1.431 0.01 2 181 16 16 LEU HB3 H 1.811 0.01 2 182 16 16 LEU HD1 H 0.791 0.01 2 183 16 16 LEU HD2 H 0.732 0.01 2 184 16 16 LEU HG H 1.650 0.01 1 185 16 16 LEU C C 175.430 0.080 1 186 16 16 LEU CA C 53.040 0.2 1 187 16 16 LEU CB C 45.782 0.2 1 188 16 16 LEU CD1 C 25.562 0.2 2 189 16 16 LEU CD2 C 23.724 0.2 2 190 16 16 LEU CG C 27.042 0.2 1 191 16 16 LEU N N 123.620 0.2 1 192 17 17 ASN H H 8.694 0.01 1 193 17 17 ASN HA H 4.632 0.01 1 194 17 17 ASN HB2 H 2.729 0.01 2 195 17 17 ASN HB3 H 3.111 0.01 2 196 17 17 ASN HD21 H 7.129 0.01 2 197 17 17 ASN HD22 H 6.841 0.01 2 198 17 17 ASN C C 175.500 0.080 1 199 17 17 ASN CA C 53.310 0.2 1 200 17 17 ASN CB C 38.508 0.2 1 201 17 17 ASN N N 121.330 0.2 1 202 17 17 ASN ND2 N 111.000 0.2 1 203 18 18 GLU H H 8.793 0.01 1 204 18 18 GLU HA H 3.736 0.01 1 205 18 18 GLU HB2 H 2.294 0.01 2 206 18 18 GLU HB3 H 1.829 0.01 2 207 18 18 GLU HG2 H 2.300 0.01 2 208 18 18 GLU HG3 H 2.163 0.01 2 209 18 18 GLU C C 175.250 0.080 1 210 18 18 GLU CA C 58.330 0.2 1 211 18 18 GLU CB C 29.947 0.2 1 212 18 18 GLU CG C 39.376 0.2 1 213 18 18 GLU N N 124.750 0.2 1 214 19 19 GLU H H 8.187 0.01 1 215 19 19 GLU HA H 3.885 0.01 1 216 19 19 GLU HB2 H 1.516 0.01 2 217 19 19 GLU HB3 H 1.450 0.01 2 218 19 19 GLU HG2 H 1.962 0.01 2 219 19 19 GLU HG3 H 1.849 0.01 2 220 19 19 GLU C C 177.350 0.080 1 221 19 19 GLU CA C 57.730 0.2 1 222 19 19 GLU CB C 29.744 0.2 1 223 19 19 GLU CG C 36.349 0.2 1 224 19 19 GLU N N 117.280 0.2 1 225 20 20 TYR H H 7.135 0.01 1 226 20 20 TYR HA H 4.668 0.01 1 227 20 20 TYR HB2 H 2.749 0.01 2 228 20 20 TYR HB3 H 3.119 0.01 2 229 20 20 TYR HD1 H 7.156 0.01 3 230 20 20 TYR HD2 H 7.156 0.01 3 231 20 20 TYR HE1 H 6.826 0.01 3 232 20 20 TYR HE2 H 6.826 0.01 3 233 20 20 TYR CA C 56.050 0.2 1 234 20 20 TYR CB C 38.464 0.2 1 235 20 20 TYR CD1 C 131.838 0.2 3 236 20 20 TYR CE1 C 118.362 0.2 3 237 20 20 TYR N N 117.730 0.2 1 238 21 21 GLU H H 10.044 0.01 1 239 21 21 GLU HA H 3.807 0.01 1 240 21 21 GLU HB2 H 2.073 0.01 2 241 21 21 GLU HB3 H 2.073 0.01 2 242 21 21 GLU HG2 H 2.166 0.01 2 243 21 21 GLU HG3 H 2.090 0.01 2 244 21 21 GLU C C 179.150 0.080 1 245 21 21 GLU CA C 60.640 0.2 1 246 21 21 GLU CB C 29.167 0.2 1 247 21 21 GLU CG C 35.696 0.2 1 248 21 21 GLU N N 129.480 0.2 1 249 22 22 VAL H H 9.539 0.01 1 250 22 22 VAL HA H 3.574 0.01 1 251 22 22 VAL HB H 1.560 0.01 1 252 22 22 VAL HG1 H -0.221 0.01 2 253 22 22 VAL HG2 H 0.684 0.01 2 254 22 22 VAL C C 175.490 0.080 1 255 22 22 VAL CA C 64.470 0.2 1 256 22 22 VAL CB C 30.858 0.2 1 257 22 22 VAL CG1 C 20.959 0.2 2 258 22 22 VAL CG2 C 21.677 0.2 2 259 22 22 VAL N N 115.360 0.2 1 260 23 23 VAL H H 6.843 0.01 1 261 23 23 VAL HA H 3.387 0.01 1 262 23 23 VAL HB H 2.431 0.01 1 263 23 23 VAL HG1 H 1.131 0.01 2 264 23 23 VAL HG2 H 0.738 0.01 2 265 23 23 VAL C C 176.900 0.080 1 266 23 23 VAL CA C 67.030 0.2 1 267 23 23 VAL CB C 31.499 0.2 1 268 23 23 VAL CG1 C 26.084 0.2 2 269 23 23 VAL CG2 C 23.484 0.2 2 270 23 23 VAL N N 121.150 0.2 1 271 24 24 LYS H H 7.533 0.01 1 272 24 24 LYS HA H 3.851 0.01 1 273 24 24 LYS HB2 H 1.799 0.01 2 274 24 24 LYS HB3 H 1.976 0.01 2 275 24 24 LYS HD2 H 1.548 0.01 2 276 24 24 LYS HD3 H 1.661 0.01 2 277 24 24 LYS HE2 H 2.883 0.01 2 278 24 24 LYS HE3 H 2.883 0.01 2 279 24 24 LYS HG2 H 1.402 0.01 2 280 24 24 LYS HG3 H 1.616 0.01 2 281 24 24 LYS C C 179.820 0.080 1 282 24 24 LYS CA C 60.480 0.2 1 283 24 24 LYS CB C 32.626 0.2 1 284 24 24 LYS CD C 30.027 0.2 1 285 24 24 LYS CE C 42.405 0.2 1 286 24 24 LYS CG C 25.577 0.2 1 287 24 24 LYS N N 120.120 0.2 1 288 25 25 LEU H H 7.870 0.01 1 289 25 25 LEU HA H 4.097 0.01 1 290 25 25 LEU HB2 H 1.513 0.01 2 291 25 25 LEU HB3 H 1.312 0.01 2 292 25 25 LEU HD1 H 0.724 0.01 2 293 25 25 LEU HD2 H 0.730 0.01 2 294 25 25 LEU HG H 1.686 0.01 1 295 25 25 LEU C C 180.620 0.080 1 296 25 25 LEU CA C 57.440 0.2 1 297 25 25 LEU CB C 41.717 0.2 1 298 25 25 LEU CD1 C 25.868 0.2 2 299 25 25 LEU CD2 C 22.635 0.2 2 300 25 25 LEU CG C 27.421 0.2 1 301 25 25 LEU N N 117.260 0.2 1 302 26 26 LEU H H 8.489 0.01 1 303 26 26 LEU HA H 3.703 0.01 1 304 26 26 LEU HB2 H 1.969 0.01 2 305 26 26 LEU HB3 H 1.248 0.01 2 306 26 26 LEU HD1 H 0.819 0.01 2 307 26 26 LEU HD2 H 0.730 0.01 2 308 26 26 LEU HG H 1.740 0.01 1 309 26 26 LEU C C 178.820 0.080 1 310 26 26 LEU CA C 58.310 0.2 1 311 26 26 LEU CB C 42.487 0.2 1 312 26 26 LEU CD1 C 24.441 0.2 2 313 26 26 LEU CD2 C 25.694 0.2 2 314 26 26 LEU CG C 26.993 0.2 1 315 26 26 LEU N N 121.760 0.2 1 316 27 27 LYS H H 8.190 0.01 1 317 27 27 LYS HA H 3.799 0.01 1 318 27 27 LYS HB2 H 1.880 0.01 2 319 27 27 LYS HB3 H 2.141 0.01 2 320 27 27 LYS HD2 H 1.690 0.01 2 321 27 27 LYS HD3 H 1.690 0.01 2 322 27 27 LYS HE2 H 2.855 0.01 2 323 27 27 LYS HE3 H 2.855 0.01 2 324 27 27 LYS HG2 H 1.377 0.01 2 325 27 27 LYS HG3 H 1.564 0.01 2 326 27 27 LYS C C 177.470 0.080 1 327 27 27 LYS CA C 60.480 0.2 1 328 27 27 LYS CB C 33.472 0.2 1 329 27 27 LYS CD C 30.245 0.2 1 330 27 27 LYS CE C 42.151 0.2 1 331 27 27 LYS CG C 25.609 0.2 1 332 27 27 LYS N N 117.650 0.2 1 333 28 28 GLU H H 6.841 0.01 1 334 28 28 GLU HA H 4.238 0.01 1 335 28 28 GLU HB2 H 2.056 0.01 2 336 28 28 GLU HB3 H 2.216 0.01 2 337 28 28 GLU HG2 H 2.499 0.01 2 338 28 28 GLU HG3 H 2.318 0.01 2 339 28 28 GLU C C 177.280 0.080 1 340 28 28 GLU CA C 57.370 0.2 1 341 28 28 GLU CB C 30.480 0.2 1 342 28 28 GLU CG C 36.162 0.2 1 343 28 28 GLU N N 111.940 0.2 1 344 29 29 LYS H H 7.577 0.01 1 345 29 29 LYS HA H 4.414 0.01 1 346 29 29 LYS HB2 H 1.583 0.01 2 347 29 29 LYS HB3 H 1.805 0.01 2 348 29 29 LYS HD2 H 1.596 0.01 2 349 29 29 LYS HD3 H 1.409 0.01 2 350 29 29 LYS HE2 H 2.858 0.01 2 351 29 29 LYS HE3 H 2.858 0.01 2 352 29 29 LYS HG2 H 1.470 0.01 2 353 29 29 LYS HG3 H 1.013 0.01 2 354 29 29 LYS C C 175.230 0.080 1 355 29 29 LYS CA C 53.800 0.2 1 356 29 29 LYS CB C 33.530 0.2 1 357 29 29 LYS CD C 27.951 0.2 1 358 29 29 LYS CE C 42.104 0.2 1 359 29 29 LYS CG C 24.576 0.2 1 360 29 29 LYS N N 115.460 0.2 1 361 30 30 ILE H H 6.921 0.01 1 362 30 30 ILE HA H 3.939 0.01 1 363 30 30 ILE HB H 1.310 0.01 1 364 30 30 ILE HD1 H 0.349 0.01 1 365 30 30 ILE HG12 H 2.042 0.01 2 366 30 30 ILE HG13 H 0.567 0.01 2 367 30 30 ILE HG2 H -0.116 0.01 1 368 30 30 ILE CA C 60.290 0.2 1 369 30 30 ILE CB C 39.967 0.2 1 370 30 30 ILE CD1 C 14.188 0.2 1 371 30 30 ILE CG1 C 30.136 0.2 1 372 30 30 ILE CG2 C 15.794 0.2 1 373 30 30 ILE N N 122.100 0.2 1 374 31 31 PRO HA H 4.840 0.01 1 375 31 31 PRO HB2 H 2.277 0.01 2 376 31 31 PRO HB3 H 2.161 0.01 2 377 31 31 PRO HD2 H 3.721 0.01 2 378 31 31 PRO HD3 H 3.521 0.01 2 379 31 31 PRO HG2 H 1.957 0.01 2 380 31 31 PRO HG3 H 1.957 0.01 2 381 31 31 PRO C C 175.340 0.080 1 382 31 31 PRO CA C 62.720 0.2 1 383 31 31 PRO CB C 36.350 0.2 1 384 31 31 PRO CD C 50.770 0.2 1 385 31 31 PRO CG C 24.659 0.2 1 386 32 32 PHE H H 7.627 0.01 1 387 32 32 PHE HA H 4.959 0.01 1 388 32 32 PHE HB2 H 3.357 0.01 2 389 32 32 PHE HB3 H 3.275 0.01 2 390 32 32 PHE HD1 H 7.117 0.01 3 391 32 32 PHE HD2 H 7.117 0.01 3 392 32 32 PHE HE1 H 7.155 0.01 3 393 32 32 PHE HE2 H 7.155 0.01 3 394 32 32 PHE HZ H 7.058 0.01 1 395 32 32 PHE C C 171.870 0.080 1 396 32 32 PHE CA C 56.300 0.2 1 397 32 32 PHE CB C 40.253 0.2 1 398 32 32 PHE CD1 C 133.671 0.2 3 399 32 32 PHE CE1 C 130.130 0.2 3 400 32 32 PHE CZ C 127.766 0.2 1 401 32 32 PHE N N 112.880 0.2 1 402 33 33 GLU H H 8.728 0.01 1 403 33 33 GLU HA H 5.309 0.01 1 404 33 33 GLU HB2 H 1.923 0.01 2 405 33 33 GLU HB3 H 2.033 0.01 2 406 33 33 GLU HG2 H 2.200 0.01 2 407 33 33 GLU HG3 H 2.145 0.01 2 408 33 33 GLU C C 175.630 0.080 1 409 33 33 GLU CA C 54.450 0.2 1 410 33 33 GLU CB C 33.814 0.2 1 411 33 33 GLU CG C 37.056 0.2 1 412 33 33 GLU N N 118.710 0.2 1 413 34 34 SER H H 8.964 0.01 1 414 34 34 SER HA H 4.803 0.01 1 415 34 34 SER HB2 H 4.039 0.01 2 416 34 34 SER HB3 H 3.430 0.01 2 417 34 34 SER C C 174.560 0.080 1 418 34 34 SER CA C 55.830 0.2 1 419 34 34 SER CB C 64.270 0.2 1 420 34 34 SER N N 115.150 0.2 1 421 35 35 VAL H H 8.322 0.01 1 422 35 35 VAL HA H 4.724 0.01 1 423 35 35 VAL HB H 1.810 0.01 1 424 35 35 VAL HG1 H 0.815 0.01 2 425 35 35 VAL HG2 H 0.856 0.01 2 426 35 35 VAL C C 174.950 0.080 1 427 35 35 VAL CA C 61.350 0.2 1 428 35 35 VAL CB C 35.676 0.2 1 429 35 35 VAL CG1 C 21.267 0.2 2 430 35 35 VAL CG2 C 21.631 0.2 2 431 35 35 VAL N N 121.700 0.2 1 432 36 36 VAL H H 9.200 0.01 1 433 36 36 VAL HA H 3.999 0.01 1 434 36 36 VAL HB H 2.154 0.01 1 435 36 36 VAL HG1 H 0.756 0.01 2 436 36 36 VAL HG2 H 0.941 0.01 2 437 36 36 VAL C C 175.490 0.080 1 438 36 36 VAL CA C 63.900 0.2 1 439 36 36 VAL CB C 33.593 0.2 1 440 36 36 VAL CG1 C 22.882 0.2 2 441 36 36 VAL CG2 C 23.274 0.2 2 442 36 36 VAL N N 123.870 0.2 1 443 37 37 ASN H H 8.739 0.01 1 444 37 37 ASN HA H 5.276 0.01 1 445 37 37 ASN HB2 H 2.114 0.01 2 446 37 37 ASN HB3 H 1.213 0.01 2 447 37 37 ASN HD21 H 6.813 0.01 2 448 37 37 ASN HD22 H 6.780 0.01 2 449 37 37 ASN C C 174.040 0.080 1 450 37 37 ASN CA C 51.960 0.2 1 451 37 37 ASN CB C 41.996 0.2 1 452 37 37 ASN N N 123.895 0.2 1 453 37 37 ASN ND2 N 112.901 0.2 1 454 38 38 THR H H 8.703 0.01 1 455 38 38 THR HA H 5.323 0.01 1 456 38 38 THR HB H 4.300 0.01 1 457 38 38 THR HG2 H 0.968 0.01 1 458 38 38 THR C C 174.910 0.080 1 459 38 38 THR CA C 59.740 0.2 1 460 38 38 THR CB C 71.332 0.2 1 461 38 38 THR CG2 C 21.579 0.2 1 462 38 38 THR N N 111.440 0.2 1 463 39 39 TRP H H 8.489 0.01 1 464 39 39 TRP HA H 4.838 0.01 1 465 39 39 TRP HB2 H 2.857 0.01 2 466 39 39 TRP HB3 H 3.265 0.01 2 467 39 39 TRP HD1 H 7.349 0.01 1 468 39 39 TRP HE1 H 10.201 0.01 1 469 39 39 TRP HE3 H 7.571 0.01 1 470 39 39 TRP HH2 H 6.967 0.01 1 471 39 39 TRP HZ2 H 7.307 0.01 1 472 39 39 TRP HZ3 H 6.910 0.01 1 473 39 39 TRP C C 175.270 0.080 1 474 39 39 TRP CA C 57.040 0.2 1 475 39 39 TRP CB C 29.089 0.2 1 476 39 39 TRP CD1 C 126.761 0.2 1 477 39 39 TRP CE3 C 121.189 0.2 1 478 39 39 TRP CH2 C 124.148 0.2 1 479 39 39 TRP CZ2 C 114.071 0.2 1 480 39 39 TRP CZ3 C 121.360 0.2 1 481 39 39 TRP N N 125.321 0.2 1 482 39 39 TRP NE1 N 130.070 0.2 1 483 40 40 GLY H H 8.596 0.01 1 484 40 40 GLY HA2 H 3.528 0.01 2 485 40 40 GLY HA3 H 3.465 0.01 2 486 40 40 GLY CA C 47.619 0.2 1 487 40 40 GLY N N 113.220 0.2 1 488 41 41 GLU H H 7.870 0.01 1 489 41 41 GLU HA H 3.717 0.01 1 490 41 41 GLU HB2 H 1.136 0.01 2 491 41 41 GLU HB3 H 1.136 0.01 2 492 41 41 GLU HG2 H 1.777 0.01 2 493 41 41 GLU HG3 H 2.004 0.01 2 494 41 41 GLU C C 171.810 0.080 1 495 41 41 GLU CA C 55.390 0.2 1 496 41 41 GLU CB C 26.025 0.2 1 497 41 41 GLU CG C 37.019 0.2 1 498 41 41 GLU N N 128.227 0.2 1 499 42 42 GLU H H 7.158 0.01 1 500 42 42 GLU HA H 4.811 0.01 1 501 42 42 GLU HB2 H 2.343 0.01 2 502 42 42 GLU HB3 H 1.658 0.01 2 503 42 42 GLU HG2 H 1.812 0.01 2 504 42 42 GLU HG3 H 1.400 0.01 2 505 42 42 GLU C C 175.680 0.080 1 506 42 42 GLU CA C 53.860 0.2 1 507 42 42 GLU CB C 31.149 0.2 1 508 42 42 GLU CG C 32.745 0.2 1 509 42 42 GLU N N 116.880 0.2 1 510 43 43 ILE H H 8.226 0.01 1 511 43 43 ILE HA H 4.934 0.01 1 512 43 43 ILE HB H 1.558 0.01 1 513 43 43 ILE HD1 H 0.564 0.01 1 514 43 43 ILE HG12 H 1.711 0.01 2 515 43 43 ILE HG13 H 0.927 0.01 2 516 43 43 ILE HG2 H 0.997 0.01 1 517 43 43 ILE C C 174.420 0.080 1 518 43 43 ILE CA C 59.250 0.2 1 519 43 43 ILE CB C 43.278 0.2 1 520 43 43 ILE CD1 C 16.215 0.2 1 521 43 43 ILE CG1 C 29.339 0.2 1 522 43 43 ILE CG2 C 18.124 0.2 1 523 43 43 ILE N N 125.120 0.2 1 524 44 44 TYR H H 9.318 0.01 1 525 44 44 TYR HA H 6.008 0.01 1 526 44 44 TYR HB2 H 2.774 0.01 2 527 44 44 TYR HB3 H 2.774 0.01 2 528 44 44 TYR HD1 H 6.572 0.01 3 529 44 44 TYR HD2 H 6.572 0.01 3 530 44 44 TYR HE1 H 6.438 0.01 3 531 44 44 TYR HE2 H 6.438 0.01 3 532 44 44 TYR C C 174.150 0.080 1 533 44 44 TYR CA C 55.740 0.2 1 534 44 44 TYR CB C 42.606 0.2 1 535 44 44 TYR CD1 C 132.808 0.2 3 536 44 44 TYR CE1 C 117.989 0.2 3 537 44 44 TYR N N 124.370 0.2 1 538 45 45 PHE H H 8.211 0.01 1 539 45 45 PHE HA H 5.088 0.01 1 540 45 45 PHE HB2 H 3.195 0.01 2 541 45 45 PHE HB3 H 3.128 0.01 2 542 45 45 PHE HD1 H 7.000 0.01 3 543 45 45 PHE HD2 H 7.000 0.01 3 544 45 45 PHE HE1 H 6.965 0.01 3 545 45 45 PHE HE2 H 6.965 0.01 3 546 45 45 PHE HZ H 6.850 0.01 1 547 45 45 PHE C C 173.730 0.080 1 548 45 45 PHE CA C 55.140 0.2 1 549 45 45 PHE CB C 40.793 0.2 1 550 45 45 PHE CD1 C 133.609 0.2 3 551 45 45 PHE CE1 C 129.251 0.2 3 552 45 45 PHE CZ C 129.159 0.2 1 553 45 45 PHE N N 114.110 0.2 1 554 46 46 SER H H 9.523 0.01 1 555 46 46 SER HA H 4.316 0.01 1 556 46 46 SER HB2 H 3.991 0.01 2 557 46 46 SER HB3 H 3.991 0.01 2 558 46 46 SER C C 174.360 0.080 1 559 46 46 SER CA C 59.960 0.2 1 560 46 46 SER CB C 63.980 0.2 1 561 46 46 SER N N 117.150 0.2 1 562 47 47 THR H H 8.225 0.01 1 563 47 47 THR HA H 4.971 0.01 1 564 47 47 THR HB H 3.792 0.01 1 565 47 47 THR HG2 H 1.522 0.01 1 566 47 47 THR CA C 59.160 0.2 1 567 47 47 THR CB C 70.385 0.2 1 568 47 47 THR CG2 C 22.882 0.2 1 569 47 47 THR N N 113.910 0.2 1 570 48 48 PRO HA H 4.585 0.01 1 571 48 48 PRO HB2 H 1.723 0.01 2 572 48 48 PRO HB3 H 2.192 0.01 2 573 48 48 PRO HD2 H 2.020 0.01 2 574 48 48 PRO HD3 H 2.585 0.01 2 575 48 48 PRO HG2 H 1.524 0.01 2 576 48 48 PRO HG3 H 1.125 0.01 2 577 48 48 PRO C C 175.940 0.080 1 578 48 48 PRO CA C 62.410 0.2 1 579 48 48 PRO CB C 31.770 0.2 1 580 48 48 PRO CD C 49.427 0.2 1 581 48 48 PRO CG C 27.656 0.2 1 582 49 49 VAL H H 7.458 0.01 1 583 49 49 VAL HA H 4.178 0.01 1 584 49 49 VAL HB H 1.693 0.01 1 585 49 49 VAL HG1 H 0.523 0.01 2 586 49 49 VAL HG2 H 0.588 0.01 2 587 49 49 VAL C C 174.070 0.080 1 588 49 49 VAL CA C 60.840 0.2 1 589 49 49 VAL CB C 34.134 0.2 1 590 49 49 VAL CG1 C 20.891 0.2 2 591 49 49 VAL CG2 C 23.103 0.2 2 592 49 49 VAL N N 114.800 0.2 1 593 50 50 ASN H H 8.897 0.01 1 594 50 50 ASN HA H 4.684 0.01 1 595 50 50 ASN HB2 H 2.965 0.01 2 596 50 50 ASN HB3 H 2.389 0.01 2 597 50 50 ASN HD21 H 7.400 0.01 2 598 50 50 ASN HD22 H 6.705 0.01 2 599 50 50 ASN C C 173.550 0.080 1 600 50 50 ASN CA C 51.610 0.2 1 601 50 50 ASN CB C 39.730 0.2 1 602 50 50 ASN N N 126.400 0.2 1 603 50 50 ASN ND2 N 109.773 0.2 1 604 51 51 VAL H H 7.587 0.01 1 605 51 51 VAL HA H 4.148 0.01 1 606 51 51 VAL HB H 1.513 0.01 1 607 51 51 VAL HG1 H 0.815 0.01 2 608 51 51 VAL HG2 H 0.615 0.01 2 609 51 51 VAL C C 174.350 0.080 1 610 51 51 VAL CA C 61.280 0.2 1 611 51 51 VAL CB C 35.206 0.2 1 612 51 51 VAL CG1 C 21.870 0.2 2 613 51 51 VAL CG2 C 22.611 0.2 2 614 51 51 VAL N N 122.670 0.2 1 615 52 52 GLN H H 8.337 0.01 1 616 52 52 GLN HA H 4.094 0.01 1 617 52 52 GLN HB2 H 1.776 0.01 2 618 52 52 GLN HB3 H 2.066 0.01 2 619 52 52 GLN HE21 H 7.543 0.01 2 620 52 52 GLN HE22 H 6.417 0.01 2 621 52 52 GLN HG2 H 2.237 0.01 2 622 52 52 GLN HG3 H 2.237 0.01 2 623 52 52 GLN C C 176.240 0.080 1 624 52 52 GLN CA C 56.560 0.2 1 625 52 52 GLN CB C 29.745 0.2 1 626 52 52 GLN CG C 34.124 0.2 1 627 52 52 GLN N N 122.670 0.2 1 628 52 52 GLN NE2 N 113.619 0.2 1 629 53 53 LYS H H 7.363 0.01 1 630 53 53 LYS HA H 3.994 0.01 1 631 53 53 LYS HB2 H 1.516 0.01 2 632 53 53 LYS HB3 H 1.659 0.01 2 633 53 53 LYS HD2 H 1.564 0.01 2 634 53 53 LYS HD3 H 1.564 0.01 2 635 53 53 LYS HE2 H 2.860 0.01 2 636 53 53 LYS HE3 H 2.860 0.01 2 637 53 53 LYS HG2 H 1.269 0.01 2 638 53 53 LYS HG3 H 1.099 0.01 2 639 53 53 LYS C C 176.010 0.080 1 640 53 53 LYS CA C 56.960 0.2 1 641 53 53 LYS CB C 33.000 0.2 1 642 53 53 LYS CD C 29.523 0.2 1 643 53 53 LYS CE C 42.100 0.2 1 644 53 53 LYS CG C 24.724 0.2 1 645 53 53 LYS N N 119.940 0.2 1 646 54 54 MET H H 8.797 0.01 1 647 54 54 MET HA H 4.449 0.01 1 648 54 54 MET HB2 H 2.191 0.01 2 649 54 54 MET HB3 H 1.191 0.01 2 650 54 54 MET HE H 1.996 0.01 1 651 54 54 MET HG2 H 2.562 0.01 2 652 54 54 MET HG3 H 2.272 0.01 2 653 54 54 MET C C 174.630 0.080 1 654 54 54 MET CA C 54.530 0.2 1 655 54 54 MET CB C 36.912 0.2 1 656 54 54 MET CE C 17.823 0.2 1 657 54 54 MET CG C 32.349 0.2 1 658 54 54 MET N N 124.720 0.2 1 659 55 55 GLU H H 9.773 0.01 1 660 55 55 GLU HA H 4.029 0.01 1 661 55 55 GLU HB2 H 1.728 0.01 2 662 55 55 GLU HB3 H 2.051 0.01 2 663 55 55 GLU HG2 H 2.228 0.01 2 664 55 55 GLU HG3 H 2.724 0.01 2 665 55 55 GLU C C 176.930 0.080 1 666 55 55 GLU CA C 59.910 0.2 1 667 55 55 GLU CB C 29.611 0.2 1 668 55 55 GLU CG C 37.195 0.2 1 669 55 55 GLU N N 124.250 0.2 1 670 56 56 ASN H H 8.371 0.01 1 671 56 56 ASN HA H 5.163 0.01 1 672 56 56 ASN HB2 H 2.955 0.01 2 673 56 56 ASN HB3 H 2.417 0.01 2 674 56 56 ASN HD21 H 8.121 0.01 2 675 56 56 ASN HD22 H 7.095 0.01 2 676 56 56 ASN CA C 50.680 0.2 1 677 56 56 ASN CB C 39.563 0.2 1 678 56 56 ASN N N 115.600 0.2 1 679 56 56 ASN ND2 N 112.573 0.2 1 680 57 57 PRO HA H 4.854 0.01 1 681 57 57 PRO HB2 H 1.956 0.01 2 682 57 57 PRO HB3 H 1.830 0.01 2 683 57 57 PRO HD2 H 3.518 0.01 2 684 57 57 PRO HD3 H 3.267 0.01 2 685 57 57 PRO HG2 H 2.190 0.01 2 686 57 57 PRO HG3 H 2.006 0.01 2 687 57 57 PRO C C 178.760 0.080 1 688 57 57 PRO CA C 62.630 0.2 1 689 57 57 PRO CB C 32.197 0.2 1 690 57 57 PRO CD C 49.566 0.2 1 691 57 57 PRO CG C 27.205 0.2 1 692 58 58 ARG H H 9.448 0.01 1 693 58 58 ARG HA H 4.636 0.01 1 694 58 58 ARG HB2 H 1.951 0.01 2 695 58 58 ARG HB3 H 1.528 0.01 2 696 58 58 ARG HD2 H 3.223 0.01 2 697 58 58 ARG HD3 H 3.301 0.01 2 698 58 58 ARG HE H 6.880 0.01 1 699 58 58 ARG HG2 H 1.671 0.01 2 700 58 58 ARG HG3 H 1.593 0.01 2 701 58 58 ARG C C 175.430 0.080 1 702 58 58 ARG CA C 54.210 0.2 1 703 58 58 ARG CB C 34.208 0.2 1 704 58 58 ARG CD C 43.095 0.2 1 705 58 58 ARG CG C 26.510 0.2 1 706 58 58 ARG N N 122.690 0.2 1 707 58 58 ARG NE N 85.757 0.2 1 708 59 59 GLU H H 8.694 0.01 1 709 59 59 GLU HA H 4.096 0.01 1 710 59 59 GLU HB2 H 2.069 0.01 2 711 59 59 GLU HB3 H 1.786 0.01 2 712 59 59 GLU HG2 H 2.082 0.01 2 713 59 59 GLU HG3 H 2.224 0.01 2 714 59 59 GLU C C 175.210 0.080 1 715 59 59 GLU CA C 56.470 0.2 1 716 59 59 GLU CB C 31.074 0.2 1 717 59 59 GLU CG C 37.581 0.2 1 718 59 59 GLU N N 119.520 0.2 1 719 60 60 VAL H H 7.296 0.01 1 720 60 60 VAL HA H 4.471 0.01 1 721 60 60 VAL HB H 1.804 0.01 1 722 60 60 VAL HG1 H 0.810 0.01 2 723 60 60 VAL HG2 H 0.766 0.01 2 724 60 60 VAL C C 174.900 0.080 1 725 60 60 VAL CA C 61.058 0.2 1 726 60 60 VAL CB C 35.056 0.2 1 727 60 60 VAL CG1 C 21.966 0.2 2 728 60 60 VAL CG2 C 21.196 0.2 2 729 60 60 VAL N N 117.380 0.2 1 730 61 61 VAL H H 8.064 0.01 1 731 61 61 VAL HA H 4.540 0.01 1 732 61 61 VAL HB H 2.229 0.01 1 733 61 61 VAL HG1 H -0.697 0.01 2 734 61 61 VAL HG2 H 0.039 0.01 2 735 61 61 VAL C C 172.880 0.080 1 736 61 61 VAL CA C 58.820 0.2 1 737 61 61 VAL CB C 33.464 0.2 1 738 61 61 VAL CG1 C 16.638 0.2 2 739 61 61 VAL CG2 C 21.621 0.2 2 740 61 61 VAL N N 117.630 0.2 1 741 62 62 GLU H H 8.620 0.01 1 742 62 62 GLU HA H 4.543 0.01 1 743 62 62 GLU HB2 H 1.943 0.01 2 744 62 62 GLU HB3 H 1.659 0.01 2 745 62 62 GLU HG2 H 2.222 0.01 2 746 62 62 GLU HG3 H 2.100 0.01 2 747 62 62 GLU C C 176.350 0.080 1 748 62 62 GLU CA C 53.640 0.2 1 749 62 62 GLU CB C 32.360 0.2 1 750 62 62 GLU CG C 36.181 0.2 1 751 62 62 GLU N N 118.060 0.2 1 752 63 63 ILE H H 8.520 0.01 1 753 63 63 ILE HA H 3.275 0.01 1 754 63 63 ILE HB H 1.670 0.01 1 755 63 63 ILE HD1 H 0.825 0.01 1 756 63 63 ILE HG12 H 1.600 0.01 2 757 63 63 ILE HG13 H 0.726 0.01 2 758 63 63 ILE HG2 H 0.881 0.01 1 759 63 63 ILE C C 177.940 0.080 1 760 63 63 ILE CA C 64.410 0.2 1 761 63 63 ILE CB C 37.674 0.2 1 762 63 63 ILE CD1 C 13.543 0.2 1 763 63 63 ILE CG1 C 29.558 0.2 1 764 63 63 ILE CG2 C 17.771 0.2 1 765 63 63 ILE N N 120.310 0.2 1 766 64 64 GLY H H 9.091 0.01 1 767 64 64 GLY HA2 H 3.563 0.01 2 768 64 64 GLY HA3 H 4.774 0.01 2 769 64 64 GLY C C 173.290 0.080 1 770 64 64 GLY CA C 45.359 0.2 1 771 64 64 GLY N N 116.340 0.2 1 772 65 65 ASP H H 8.335 0.01 1 773 65 65 ASP HA H 4.914 0.01 1 774 65 65 ASP HB2 H 2.362 0.01 2 775 65 65 ASP HB3 H 2.985 0.01 2 776 65 65 ASP C C 175.180 0.080 1 777 65 65 ASP CA C 56.630 0.2 1 778 65 65 ASP CB C 41.980 0.2 1 779 65 65 ASP N N 121.610 0.2 1 780 66 66 VAL H H 7.580 0.01 1 781 66 66 VAL HA H 5.085 0.01 1 782 66 66 VAL HB H 1.383 0.01 1 783 66 66 VAL HG1 H 1.033 0.01 2 784 66 66 VAL HG2 H 0.869 0.01 2 785 66 66 VAL C C 176.170 0.080 1 786 66 66 VAL CA C 60.240 0.2 1 787 66 66 VAL CB C 33.783 0.2 1 788 66 66 VAL CG1 C 21.081 0.2 2 789 66 66 VAL CG2 C 22.187 0.2 2 790 66 66 VAL N N 117.330 0.2 1 791 67 67 GLY H H 9.592 0.01 1 792 67 67 GLY HA2 H 5.899 0.01 2 793 67 67 GLY HA3 H 3.200 0.01 2 794 67 67 GLY C C 171.740 0.080 1 795 67 67 GLY CA C 43.580 0.2 1 796 67 67 GLY N N 111.440 0.2 1 797 68 68 TYR H H 9.146 0.01 1 798 68 68 TYR HA H 5.809 0.01 1 799 68 68 TYR HB2 H 2.759 0.01 2 800 68 68 TYR HB3 H 2.759 0.01 2 801 68 68 TYR C C 173.860 0.080 1 802 68 68 TYR CA C 55.900 0.2 1 803 68 68 TYR CB C 42.170 0.2 1 804 68 68 TYR N N 119.980 0.2 1 805 69 69 TRP H H 9.213 0.01 1 806 69 69 TRP HA H 5.268 0.01 1 807 69 69 TRP HB2 H 2.799 0.01 2 808 69 69 TRP HB3 H 3.019 0.01 2 809 69 69 TRP HD1 H 7.267 0.01 1 810 69 69 TRP HE1 H 10.279 0.01 1 811 69 69 TRP HH2 H 6.782 0.01 1 812 69 69 TRP HZ2 H 7.104 0.01 1 813 69 69 TRP HZ3 H 6.623 0.01 1 814 69 69 TRP CA C 53.390 0.2 1 815 69 69 TRP CB C 30.442 0.2 1 816 69 69 TRP CD1 C 126.895 0.2 1 817 69 69 TRP CH2 C 125.211 0.2 1 818 69 69 TRP CZ2 C 114.679 0.2 1 819 69 69 TRP CZ3 C 122.021 0.2 1 820 69 69 TRP N N 132.150 0.2 1 821 69 69 TRP NE1 N 132.318 0.2 1 822 70 70 PRO HA H 3.923 0.01 1 823 70 70 PRO HB2 H 2.507 0.01 2 824 70 70 PRO HB3 H 1.903 0.01 2 825 70 70 PRO HD2 H 4.640 0.01 2 826 70 70 PRO HD3 H 3.612 0.01 2 827 70 70 PRO HG2 H 2.115 0.01 2 828 70 70 PRO HG3 H 2.297 0.01 2 829 70 70 PRO CA C 66.753 0.2 1 830 70 70 PRO CB C 30.054 0.2 1 831 70 70 PRO CD C 51.454 0.2 1 832 70 70 PRO CG C 27.594 0.2 1 833 71 71 PRO HA H 3.716 0.01 1 834 71 71 PRO HB2 H 1.618 0.01 2 835 71 71 PRO HB3 H -0.320 0.01 2 836 71 71 PRO HD2 H 0.793 0.01 2 837 71 71 PRO HD3 H 3.002 0.01 2 838 71 71 PRO HG2 H 1.410 0.01 2 839 71 71 PRO HG3 H 1.120 0.01 2 840 71 71 PRO CA C 65.803 0.2 1 841 71 71 PRO CB C 30.620 0.2 1 842 71 71 PRO CD C 49.046 0.2 1 843 71 71 PRO CG C 28.161 0.2 1 844 72 72 GLY HA2 H 3.168 0.01 2 845 72 72 GLY HA3 H 4.271 0.01 2 846 72 72 GLY C C 173.220 0.080 1 847 72 72 GLY CA C 44.350 0.2 1 848 73 73 LYS H H 7.989 0.01 1 849 73 73 LYS HA H 3.566 0.01 1 850 73 73 LYS HB2 H 2.277 0.01 2 851 73 73 LYS HB3 H 1.939 0.01 2 852 73 73 LYS HD2 H 1.497 0.01 2 853 73 73 LYS HD3 H 1.497 0.01 2 854 73 73 LYS HE2 H 2.790 0.01 2 855 73 73 LYS HE3 H 2.790 0.01 2 856 73 73 LYS HG2 H 1.296 0.01 2 857 73 73 LYS HG3 H 1.296 0.01 2 858 73 73 LYS C C 177.420 0.080 1 859 73 73 LYS CA C 57.790 0.2 1 860 73 73 LYS CB C 29.398 0.2 1 861 73 73 LYS CD C 30.000 0.2 1 862 73 73 LYS CE C 42.163 0.2 1 863 73 73 LYS CG C 25.550 0.2 1 864 73 73 LYS N N 121.515 0.2 1 865 74 74 ALA H H 6.969 0.01 1 866 74 74 ALA HA H 5.123 0.01 1 867 74 74 ALA HB H 1.290 0.01 1 868 74 74 ALA C C 177.490 0.080 1 869 74 74 ALA CA C 51.900 0.2 1 870 74 74 ALA CB C 23.090 0.2 1 871 74 74 ALA N N 118.780 0.2 1 872 75 75 LEU H H 8.032 0.01 1 873 75 75 LEU HA H 4.844 0.01 1 874 75 75 LEU HB2 H 0.752 0.01 2 875 75 75 LEU HB3 H 0.752 0.01 2 876 75 75 LEU HD1 H 0.867 0.01 2 877 75 75 LEU HD2 H 0.805 0.01 2 878 75 75 LEU HG H 1.542 0.01 1 879 75 75 LEU C C 175.540 0.080 1 880 75 75 LEU CA C 54.000 0.2 1 881 75 75 LEU CB C 43.858 0.2 1 882 75 75 LEU CD1 C 25.372 0.2 2 883 75 75 LEU CD2 C 25.153 0.2 2 884 75 75 LEU CG C 27.808 0.2 1 885 75 75 LEU N N 122.780 0.2 1 886 76 76 CYS H H 8.813 0.01 1 887 76 76 CYS HA H 5.178 0.01 1 888 76 76 CYS HB2 H 2.148 0.01 2 889 76 76 CYS HB3 H 2.301 0.01 2 890 76 76 CYS C C 173.080 0.080 1 891 76 76 CYS CA C 55.850 0.2 1 892 76 76 CYS CB C 31.922 0.2 1 893 76 76 CYS N N 117.950 0.2 1 894 77 77 LEU H H 9.621 0.01 1 895 77 77 LEU HA H 4.741 0.01 1 896 77 77 LEU HB2 H 1.912 0.01 2 897 77 77 LEU HB3 H 1.494 0.01 2 898 77 77 LEU HD1 H 1.007 0.01 2 899 77 77 LEU HD2 H 0.887 0.01 2 900 77 77 LEU HG H 1.663 0.01 1 901 77 77 LEU C C 175.040 0.080 1 902 77 77 LEU CA C 53.510 0.2 1 903 77 77 LEU CB C 44.058 0.2 1 904 77 77 LEU CD1 C 26.219 0.2 2 905 77 77 LEU CD2 C 25.722 0.2 2 906 77 77 LEU CG C 28.395 0.2 1 907 77 77 LEU N N 123.140 0.2 1 908 78 78 PHE H H 7.930 0.01 1 909 78 78 PHE HA H 4.809 0.01 1 910 78 78 PHE HB2 H 2.744 0.01 2 911 78 78 PHE HB3 H 3.158 0.01 2 912 78 78 PHE HD1 H 7.122 0.01 3 913 78 78 PHE HD2 H 7.122 0.01 3 914 78 78 PHE HE1 H 6.743 0.01 3 915 78 78 PHE HE2 H 6.743 0.01 3 916 78 78 PHE HZ H 6.825 0.01 1 917 78 78 PHE C C 174.830 0.080 1 918 78 78 PHE CA C 58.140 0.2 1 919 78 78 PHE CB C 39.603 0.2 1 920 78 78 PHE CD1 C 132.831 0.2 3 921 78 78 PHE CE1 C 130.004 0.2 3 922 78 78 PHE CZ C 128.549 0.2 1 923 78 78 PHE N N 120.120 0.2 1 924 79 79 PHE H H 8.038 0.01 1 925 79 79 PHE HA H 5.029 0.01 1 926 79 79 PHE HB2 H 2.505 0.01 2 927 79 79 PHE HB3 H 3.441 0.01 2 928 79 79 PHE HD1 H 6.811 0.01 3 929 79 79 PHE HD2 H 6.811 0.01 3 930 79 79 PHE HE1 H 6.942 0.01 3 931 79 79 PHE HE2 H 6.942 0.01 3 932 79 79 PHE HZ H 7.048 0.01 1 933 79 79 PHE C C 172.070 0.080 1 934 79 79 PHE CA C 55.630 0.2 1 935 79 79 PHE CB C 39.003 0.2 1 936 79 79 PHE CD1 C 133.426 0.2 3 937 79 79 PHE CE1 C 130.462 0.2 3 938 79 79 PHE CZ C 129.587 0.2 1 939 79 79 PHE N N 119.040 0.2 1 940 80 80 GLY H H 7.489 0.01 1 941 80 80 GLY HA2 H 3.653 0.01 2 942 80 80 GLY HA3 H 4.283 0.01 2 943 80 80 GLY C C 170.830 0.080 1 944 80 80 GLY CA C 45.342 0.2 1 945 80 80 GLY N N 110.010 0.2 1 946 81 81 LYS H H 8.186 0.01 1 947 81 81 LYS HA H 4.003 0.01 1 948 81 81 LYS HB2 H 1.560 0.01 2 949 81 81 LYS HB3 H 1.560 0.01 2 950 81 81 LYS HD2 H 1.455 0.01 2 951 81 81 LYS HD3 H 1.523 0.01 2 952 81 81 LYS HE2 H 2.759 0.01 2 953 81 81 LYS HE3 H 2.759 0.01 2 954 81 81 LYS HG2 H 1.209 0.01 2 955 81 81 LYS HG3 H 1.366 0.01 2 956 81 81 LYS C C 177.530 0.080 1 957 81 81 LYS CA C 57.730 0.2 1 958 81 81 LYS CB C 33.293 0.2 1 959 81 81 LYS CD C 29.703 0.2 1 960 81 81 LYS CE C 42.282 0.2 1 961 81 81 LYS CG C 25.847 0.2 1 962 81 81 LYS N N 117.260 0.2 1 963 82 82 THR H H 8.076 0.01 1 964 82 82 THR HA H 4.423 0.01 1 965 82 82 THR HB H 3.798 0.01 1 966 82 82 THR HG2 H 1.180 0.01 1 967 82 82 THR CA C 59.230 0.2 1 968 82 82 THR CB C 68.310 0.2 1 969 82 82 THR CG2 C 21.304 0.2 1 970 82 82 THR N N 113.611 0.2 1 971 83 83 PRO HA H 4.090 0.01 1 972 83 83 PRO HB2 H 2.127 0.01 2 973 83 83 PRO HB3 H 2.127 0.01 2 974 83 83 PRO HD2 H 2.687 0.01 2 975 83 83 PRO HD3 H 2.687 0.01 2 976 83 83 PRO HG2 H 1.285 0.01 2 977 83 83 PRO HG3 H 1.285 0.01 2 978 83 83 PRO CA C 63.743 0.2 1 979 83 83 PRO CB C 32.167 0.2 1 980 83 83 PRO CD C 50.000 0.2 1 981 83 83 PRO CG C 27.552 0.2 1 982 84 84 MET HA H 4.220 0.01 1 983 84 84 MET HB2 H 2.006 0.01 2 984 84 84 MET HB3 H 1.837 0.01 2 985 84 84 MET HE H 2.042 0.01 1 986 84 84 MET HG2 H 2.446 0.01 2 987 84 84 MET HG3 H 2.513 0.01 2 988 84 84 MET C C 175.920 0.080 1 989 84 84 MET CA C 55.880 0.2 1 990 84 84 MET CB C 33.070 0.2 1 991 84 84 MET CE C 17.165 0.2 1 992 84 84 MET CG C 32.753 0.2 1 993 85 85 SER H H 7.256 0.01 1 994 85 85 SER HA H 4.401 0.01 1 995 85 85 SER HB2 H 3.717 0.01 2 996 85 85 SER HB3 H 3.856 0.01 2 997 85 85 SER C C 173.380 0.080 1 998 85 85 SER CA C 58.230 0.2 1 999 85 85 SER CB C 64.290 0.2 1 1000 85 85 SER N N 111.370 0.2 1 1001 86 86 ASP H H 8.517 0.01 1 1002 86 86 ASP HA H 4.692 0.01 1 1003 86 86 ASP HB2 H 2.624 0.01 2 1004 86 86 ASP HB3 H 2.583 0.01 2 1005 86 86 ASP C C 175.860 0.080 1 1006 86 86 ASP CA C 54.150 0.2 1 1007 86 86 ASP CB C 41.360 0.2 1 1008 86 86 ASP N N 123.320 0.2 1 1009 87 87 ASP H H 8.412 0.01 1 1010 87 87 ASP HA H 4.529 0.01 1 1011 87 87 ASP HB2 H 2.567 0.01 2 1012 87 87 ASP HB3 H 2.623 0.01 2 1013 87 87 ASP C C 175.270 0.080 1 1014 87 87 ASP CA C 54.870 0.2 1 1015 87 87 ASP CB C 41.580 0.2 1 1016 87 87 ASP N N 118.900 0.2 1 1017 88 88 LYS H H 7.869 0.01 1 1018 88 88 LYS HA H 4.372 0.01 1 1019 88 88 LYS HB2 H 1.621 0.01 2 1020 88 88 LYS HB3 H 1.729 0.01 2 1021 88 88 LYS HD2 H 1.499 0.01 2 1022 88 88 LYS HD3 H 1.563 0.01 2 1023 88 88 LYS HE2 H 2.852 0.01 2 1024 88 88 LYS HE3 H 2.852 0.01 2 1025 88 88 LYS HG2 H 1.305 0.01 2 1026 88 88 LYS HG3 H 1.200 0.01 2 1027 88 88 LYS C C 174.870 0.080 1 1028 88 88 LYS CA C 54.580 0.2 1 1029 88 88 LYS CB C 34.047 0.2 1 1030 88 88 LYS CD C 29.552 0.2 1 1031 88 88 LYS CE C 42.221 0.2 1 1032 88 88 LYS CG C 24.014 0.2 1 1033 88 88 LYS N N 118.310 0.2 1 1034 89 89 ILE H H 8.604 0.01 1 1035 89 89 ILE HA H 3.873 0.01 1 1036 89 89 ILE HB H 1.707 0.01 1 1037 89 89 ILE HD1 H 0.559 0.01 1 1038 89 89 ILE HG12 H 1.377 0.01 2 1039 89 89 ILE HG13 H 0.684 0.01 2 1040 89 89 ILE HG2 H 0.548 0.01 1 1041 89 89 ILE C C 174.480 0.080 1 1042 89 89 ILE CA C 61.890 0.2 1 1043 89 89 ILE CB C 36.398 0.2 1 1044 89 89 ILE CD1 C 13.553 0.2 1 1045 89 89 ILE CG1 C 27.328 0.2 1 1046 89 89 ILE CG2 C 19.039 0.2 1 1047 89 89 ILE N N 121.510 0.2 1 1048 90 90 GLN H H 8.015 0.01 1 1049 90 90 GLN HA H 5.033 0.01 1 1050 90 90 GLN HB2 H 1.883 0.01 2 1051 90 90 GLN HB3 H 1.579 0.01 2 1052 90 90 GLN HE21 H 7.115 0.01 2 1053 90 90 GLN HE22 H 6.659 0.01 2 1054 90 90 GLN HG2 H 2.179 0.01 2 1055 90 90 GLN HG3 H 2.328 0.01 2 1056 90 90 GLN CA C 52.110 0.2 1 1057 90 90 GLN CB C 32.045 0.2 1 1058 90 90 GLN CG C 34.170 0.2 1 1059 90 90 GLN N N 126.430 0.2 1 1060 90 90 GLN NE2 N 109.819 0.2 1 1061 91 91 PRO HA H 4.508 0.01 1 1062 91 91 PRO HB2 H 2.042 0.01 2 1063 91 91 PRO HB3 H 2.204 0.01 2 1064 91 91 PRO HD2 H 3.740 0.01 2 1065 91 91 PRO HD3 H 3.052 0.01 2 1066 91 91 PRO HG2 H 1.475 0.01 2 1067 91 91 PRO HG3 H 1.670 0.01 2 1068 91 91 PRO C C 175.210 0.080 1 1069 91 91 PRO CA C 61.680 0.2 1 1070 91 91 PRO CB C 32.854 0.2 1 1071 91 91 PRO CD C 50.175 0.2 1 1072 91 91 PRO CG C 26.911 0.2 1 1073 92 92 ALA H H 8.014 0.01 1 1074 92 92 ALA HA H 3.931 0.01 1 1075 92 92 ALA HB H 0.796 0.01 1 1076 92 92 ALA CA C 55.270 0.2 1 1077 92 92 ALA CB C 18.838 0.2 1 1078 92 92 ALA N N 121.420 0.2 1 1079 93 93 SER H H 7.391 0.01 1 1080 93 93 SER HA H 4.223 0.01 1 1081 93 93 SER HB2 H 4.077 0.01 2 1082 93 93 SER HB3 H 4.032 0.01 2 1083 93 93 SER C C 171.670 0.080 1 1084 93 93 SER CA C 57.240 0.2 1 1085 93 93 SER CB C 63.620 0.2 1 1086 93 93 SER N N 105.210 0.2 1 1087 94 94 ALA H H 8.276 0.01 1 1088 94 94 ALA HA H 4.113 0.01 1 1089 94 94 ALA HB H 1.185 0.01 1 1090 94 94 ALA C C 177.150 0.080 1 1091 94 94 ALA CA C 53.810 0.2 1 1092 94 94 ALA CB C 19.219 0.2 1 1093 94 94 ALA N N 117.972 0.2 1 1094 95 95 VAL H H 7.886 0.01 1 1095 95 95 VAL HA H 5.037 0.01 1 1096 95 95 VAL HB H 1.832 0.01 1 1097 95 95 VAL HG1 H 1.091 0.01 2 1098 95 95 VAL HG2 H 0.746 0.01 2 1099 95 95 VAL C C 174.060 0.080 1 1100 95 95 VAL CA C 57.510 0.2 1 1101 95 95 VAL CB C 35.106 0.2 1 1102 95 95 VAL CG1 C 22.547 0.2 2 1103 95 95 VAL CG2 C 19.414 0.2 2 1104 95 95 VAL N N 108.410 0.2 1 1105 96 96 ASN H H 9.178 0.01 1 1106 96 96 ASN HA H 4.897 0.01 1 1107 96 96 ASN HB2 H 3.167 0.01 2 1108 96 96 ASN HB3 H 2.604 0.01 2 1109 96 96 ASN HD21 H 6.658 0.01 2 1110 96 96 ASN HD22 H 6.799 0.01 2 1111 96 96 ASN C C 176.600 0.080 1 1112 96 96 ASN CA C 50.790 0.2 1 1113 96 96 ASN CB C 39.637 0.2 1 1114 96 96 ASN N N 121.250 0.2 1 1115 96 96 ASN ND2 N 106.888 0.2 1 1116 97 97 VAL H H 8.503 0.01 1 1117 97 97 VAL HA H 4.421 0.01 1 1118 97 97 VAL HB H 2.147 0.01 1 1119 97 97 VAL HG1 H 1.030 0.01 2 1120 97 97 VAL HG2 H 0.888 0.01 2 1121 97 97 VAL C C 176.450 0.080 1 1122 97 97 VAL CA C 66.030 0.2 1 1123 97 97 VAL CB C 30.552 0.2 1 1124 97 97 VAL CG1 C 21.101 0.2 2 1125 97 97 VAL CG2 C 24.349 0.2 2 1126 97 97 VAL N N 129.670 0.2 1 1127 98 98 ILE H H 8.129 0.01 1 1128 98 98 ILE HA H 4.628 0.01 1 1129 98 98 ILE HB H 2.156 0.01 1 1130 98 98 ILE HD1 H 0.683 0.01 1 1131 98 98 ILE HG12 H 0.982 0.01 1 1132 98 98 ILE HG13 H 0.982 0.01 1 1133 98 98 ILE HG2 H 0.475 0.01 1 1134 98 98 ILE C C 174.270 0.080 1 1135 98 98 ILE CA C 61.240 0.2 1 1136 98 98 ILE CB C 39.812 0.2 1 1137 98 98 ILE CD1 C 14.751 0.2 1 1138 98 98 ILE CG1 C 25.479 0.2 1 1139 98 98 ILE CG2 C 17.085 0.2 1 1140 98 98 ILE N N 119.500 0.2 1 1141 99 99 GLY H H 7.668 0.01 1 1142 99 99 GLY HA2 H 4.435 0.01 2 1143 99 99 GLY HA3 H 4.637 0.01 2 1144 99 99 GLY C C 172.410 0.080 1 1145 99 99 GLY CA C 46.906 0.2 1 1146 99 99 GLY N N 107.230 0.2 1 1147 100 100 LYS H H 8.347 0.01 1 1148 100 100 LYS HA H 5.540 0.01 1 1149 100 100 LYS HB2 H 1.703 0.01 2 1150 100 100 LYS HB3 H 1.795 0.01 2 1151 100 100 LYS HD2 H 1.462 0.01 2 1152 100 100 LYS HD3 H 1.462 0.01 2 1153 100 100 LYS HE2 H 2.771 0.01 2 1154 100 100 LYS HE3 H 2.771 0.01 2 1155 100 100 LYS HG2 H 0.716 0.01 2 1156 100 100 LYS HG3 H 0.716 0.01 2 1157 100 100 LYS C C 175.740 0.080 1 1158 100 100 LYS CA C 54.150 0.2 1 1159 100 100 LYS CB C 37.900 0.2 1 1160 100 100 LYS CD C 29.644 0.2 1 1161 100 100 LYS CE C 42.327 0.2 1 1162 100 100 LYS CG C 24.863 0.2 1 1163 100 100 LYS N N 119.730 0.2 1 1164 101 101 ILE H H 9.542 0.01 1 1165 101 101 ILE HA H 4.184 0.01 1 1166 101 101 ILE HB H 1.790 0.01 1 1167 101 101 ILE HD1 H 0.850 0.01 1 1168 101 101 ILE HG12 H 0.840 0.01 2 1169 101 101 ILE HG13 H 1.750 0.01 2 1170 101 101 ILE HG2 H 0.813 0.01 1 1171 101 101 ILE C C 176.010 0.080 1 1172 101 101 ILE CA C 62.940 0.2 1 1173 101 101 ILE CB C 39.212 0.2 1 1174 101 101 ILE CD1 C 15.247 0.2 1 1175 101 101 ILE CG1 C 28.361 0.2 1 1176 101 101 ILE CG2 C 18.400 0.2 1 1177 101 101 ILE N N 124.050 0.2 1 1178 102 102 VAL H H 8.728 0.01 1 1179 102 102 VAL HA H 4.591 0.01 1 1180 102 102 VAL HB H 2.285 0.01 1 1181 102 102 VAL HG1 H 0.935 0.01 2 1182 102 102 VAL HG2 H 0.724 0.01 2 1183 102 102 VAL C C 175.730 0.080 1 1184 102 102 VAL CA C 62.030 0.2 1 1185 102 102 VAL CB C 33.307 0.2 1 1186 102 102 VAL CG1 C 22.689 0.2 2 1187 102 102 VAL CG2 C 19.316 0.2 2 1188 102 102 VAL N N 121.420 0.2 1 1189 103 103 GLU H H 7.912 0.01 1 1190 103 103 GLU HA H 4.661 0.01 1 1191 103 103 GLU HB2 H 1.790 0.01 2 1192 103 103 GLU HB3 H 1.992 0.01 2 1193 103 103 GLU HG2 H 2.274 0.01 2 1194 103 103 GLU HG3 H 2.146 0.01 2 1195 103 103 GLU C C 176.520 0.080 1 1196 103 103 GLU CA C 56.550 0.2 1 1197 103 103 GLU CB C 34.180 0.2 1 1198 103 103 GLU CG C 36.702 0.2 1 1199 103 103 GLU N N 120.750 0.2 1 1200 104 104 GLY H H 8.934 0.01 1 1201 104 104 GLY HA2 H 3.932 0.01 2 1202 104 104 GLY HA3 H 4.345 0.01 2 1203 104 104 GLY C C 175.230 0.080 1 1204 104 104 GLY CA C 46.616 0.2 1 1205 104 104 GLY N N 111.140 0.2 1 1206 105 105 LEU H H 8.158 0.01 1 1207 105 105 LEU HA H 3.702 0.01 1 1208 105 105 LEU HB2 H 1.701 0.01 2 1209 105 105 LEU HB3 H 1.573 0.01 2 1210 105 105 LEU HD1 H 0.903 0.01 2 1211 105 105 LEU HD2 H 0.986 0.01 2 1212 105 105 LEU HG H 1.629 0.01 1 1213 105 105 LEU C C 179.250 0.080 1 1214 105 105 LEU CA C 59.400 0.2 1 1215 105 105 LEU CB C 42.743 0.2 1 1216 105 105 LEU CD1 C 25.747 0.2 2 1217 105 105 LEU CD2 C 25.459 0.2 2 1218 105 105 LEU CG C 27.139 0.2 1 1219 105 105 LEU N N 121.390 0.2 1 1220 106 106 GLU H H 8.944 0.01 1 1221 106 106 GLU HA H 3.978 0.01 1 1222 106 106 GLU HB2 H 1.990 0.01 2 1223 106 106 GLU HB3 H 1.932 0.01 2 1224 106 106 GLU HG2 H 2.287 0.01 2 1225 106 106 GLU HG3 H 2.287 0.01 2 1226 106 106 GLU C C 178.120 0.080 1 1227 106 106 GLU CA C 58.720 0.2 1 1228 106 106 GLU CB C 28.920 0.2 1 1229 106 106 GLU CG C 36.285 0.2 1 1230 106 106 GLU N N 113.860 0.2 1 1231 107 107 ASP H H 7.538 0.01 1 1232 107 107 ASP HA H 4.344 0.01 1 1233 107 107 ASP HB2 H 2.871 0.01 2 1234 107 107 ASP HB3 H 2.418 0.01 2 1235 107 107 ASP C C 178.190 0.080 1 1236 107 107 ASP CA C 55.780 0.2 1 1237 107 107 ASP CB C 41.191 0.2 1 1238 107 107 ASP N N 119.620 0.2 1 1239 108 108 LEU H H 7.115 0.01 1 1240 108 108 LEU HA H 3.357 0.01 1 1241 108 108 LEU HB2 H 0.739 0.01 2 1242 108 108 LEU HB3 H -0.024 0.01 2 1243 108 108 LEU HD1 H 0.770 0.01 2 1244 108 108 LEU HD2 H 0.420 0.01 2 1245 108 108 LEU HG H 1.714 0.01 1 1246 108 108 LEU C C 177.920 0.080 1 1247 108 108 LEU CA C 57.000 0.2 1 1248 108 108 LEU CB C 38.445 0.2 1 1249 108 108 LEU CD1 C 27.686 0.2 2 1250 108 108 LEU CD2 C 22.337 0.2 2 1251 108 108 LEU CG C 26.343 0.2 1 1252 108 108 LEU N N 117.551 0.2 1 1253 109 109 LYS H H 7.179 0.01 1 1254 109 109 LYS HA H 3.879 0.01 1 1255 109 109 LYS HB2 H 1.722 0.01 2 1256 109 109 LYS HB3 H 1.838 0.01 2 1257 109 109 LYS HD2 H 1.678 0.01 2 1258 109 109 LYS HD3 H 1.722 0.01 2 1259 109 109 LYS HE2 H 2.881 0.01 2 1260 109 109 LYS HE3 H 3.003 0.01 2 1261 109 109 LYS HG2 H 1.467 0.01 2 1262 109 109 LYS HG3 H 1.332 0.01 2 1263 109 109 LYS C C 176.650 0.080 1 1264 109 109 LYS CA C 57.792 0.2 1 1265 109 109 LYS CB C 32.184 0.2 1 1266 109 109 LYS CD C 29.511 0.2 1 1267 109 109 LYS CE C 42.172 0.2 1 1268 109 109 LYS CG C 25.206 0.2 1 1269 109 109 LYS N N 115.080 0.2 1 1270 110 110 LYS H H 7.364 0.01 1 1271 110 110 LYS HA H 4.016 0.01 1 1272 110 110 LYS HB2 H 1.657 0.01 2 1273 110 110 LYS HB3 H 1.515 0.01 2 1274 110 110 LYS HD2 H 1.553 0.01 2 1275 110 110 LYS HD3 H 1.673 0.01 2 1276 110 110 LYS HE2 H 2.864 0.01 2 1277 110 110 LYS HE3 H 2.864 0.01 2 1278 110 110 LYS HG2 H 1.271 0.01 2 1279 110 110 LYS HG3 H 1.095 0.01 2 1280 110 110 LYS C C 175.890 0.080 1 1281 110 110 LYS CA C 56.550 0.2 1 1282 110 110 LYS CB C 32.972 0.2 1 1283 110 110 LYS CD C 29.828 0.2 1 1284 110 110 LYS CE C 42.109 0.2 1 1285 110 110 LYS CG C 24.763 0.2 1 1286 110 110 LYS N N 116.720 0.2 1 1287 111 111 ILE H H 6.626 0.01 1 1288 111 111 ILE HA H 3.531 0.01 1 1289 111 111 ILE HB H 1.492 0.01 1 1290 111 111 ILE HD1 H -0.024 0.01 1 1291 111 111 ILE HG12 H -0.075 0.01 2 1292 111 111 ILE HG13 H 1.085 0.01 2 1293 111 111 ILE HG2 H 0.321 0.01 1 1294 111 111 ILE C C 176.180 0.080 1 1295 111 111 ILE CA C 59.950 0.2 1 1296 111 111 ILE CB C 34.946 0.2 1 1297 111 111 ILE CD1 C 10.974 0.2 1 1298 111 111 ILE CG1 C 27.195 0.2 1 1299 111 111 ILE CG2 C 18.843 0.2 1 1300 111 111 ILE N N 117.000 0.2 1 1301 112 112 LYS H H 8.388 0.01 1 1302 112 112 LYS HA H 4.356 0.01 1 1303 112 112 LYS HB2 H 1.792 0.01 2 1304 112 112 LYS HB3 H 1.725 0.01 2 1305 112 112 LYS HD2 H 1.592 0.01 2 1306 112 112 LYS HD3 H 1.604 0.01 2 1307 112 112 LYS HE2 H 2.916 0.01 2 1308 112 112 LYS HE3 H 2.766 0.01 2 1309 112 112 LYS HG2 H 1.425 0.01 2 1310 112 112 LYS HG3 H 1.476 0.01 2 1311 112 112 LYS C C 175.750 0.080 1 1312 112 112 LYS CA C 54.430 0.2 1 1313 112 112 LYS CB C 33.936 0.2 1 1314 112 112 LYS CD C 28.510 0.2 1 1315 112 112 LYS CE C 42.405 0.2 1 1316 112 112 LYS CG C 24.769 0.2 1 1317 112 112 LYS N N 128.240 0.2 1 1318 113 113 ASP H H 8.103 0.01 1 1319 113 113 ASP HA H 4.026 0.01 1 1320 113 113 ASP HB2 H 2.765 0.01 2 1321 113 113 ASP HB3 H 2.478 0.01 2 1322 113 113 ASP C C 177.630 0.080 1 1323 113 113 ASP CA C 56.660 0.2 1 1324 113 113 ASP CB C 42.033 0.2 1 1325 113 113 ASP N N 119.040 0.2 1 1326 114 114 GLY H H 8.635 0.01 1 1327 114 114 GLY HA2 H 3.547 0.01 2 1328 114 114 GLY HA3 H 4.229 0.01 2 1329 114 114 GLY C C 174.640 0.080 1 1330 114 114 GLY CA C 45.403 0.2 1 1331 114 114 GLY N N 113.170 0.2 1 1332 115 115 GLU H H 7.346 0.01 1 1333 115 115 GLU HA H 4.113 0.01 1 1334 115 115 GLU HB2 H 1.771 0.01 2 1335 115 115 GLU HB3 H 2.250 0.01 2 1336 115 115 GLU HG2 H 2.832 0.01 2 1337 115 115 GLU HG3 H 2.144 0.01 2 1338 115 115 GLU C C 175.840 0.080 1 1339 115 115 GLU CA C 58.180 0.2 1 1340 115 115 GLU CB C 30.902 0.2 1 1341 115 115 GLU CG C 38.307 0.2 1 1342 115 115 GLU N N 119.440 0.2 1 1343 116 116 LYS H H 9.107 0.01 1 1344 116 116 LYS HA H 4.529 0.01 1 1345 116 116 LYS HB2 H 1.694 0.01 2 1346 116 116 LYS HB3 H 1.563 0.01 2 1347 116 116 LYS HD2 H 1.601 0.01 2 1348 116 116 LYS HD3 H 1.601 0.01 2 1349 116 116 LYS HE2 H 2.761 0.01 2 1350 116 116 LYS HE3 H 2.866 0.01 2 1351 116 116 LYS HG2 H 1.350 0.01 2 1352 116 116 LYS HG3 H 1.562 0.01 2 1353 116 116 LYS C C 176.050 0.080 1 1354 116 116 LYS CA C 56.820 0.2 1 1355 116 116 LYS CB C 33.358 0.2 1 1356 116 116 LYS CD C 29.258 0.2 1 1357 116 116 LYS CE C 42.306 0.2 1 1358 116 116 LYS CG C 25.359 0.2 1 1359 116 116 LYS N N 121.800 0.2 1 1360 117 117 VAL H H 7.860 0.01 1 1361 117 117 VAL HA H 4.668 0.01 1 1362 117 117 VAL HB H 1.239 0.01 1 1363 117 117 VAL HG1 H -0.429 0.01 2 1364 117 117 VAL HG2 H -0.512 0.01 2 1365 117 117 VAL C C 171.630 0.080 1 1366 117 117 VAL CA C 57.440 0.2 1 1367 117 117 VAL CB C 34.614 0.2 1 1368 117 117 VAL CG1 C 17.227 0.2 2 1369 117 117 VAL CG2 C 22.058 0.2 2 1370 117 117 VAL N N 118.940 0.2 1 1371 118 118 ALA H H 8.310 0.01 1 1372 118 118 ALA HA H 4.506 0.01 1 1373 118 118 ALA HB H 1.200 0.01 1 1374 118 118 ALA C C 174.660 0.080 1 1375 118 118 ALA CA C 50.370 0.2 1 1376 118 118 ALA CB C 20.250 0.2 1 1377 118 118 ALA N N 130.190 0.2 1 1378 119 119 VAL H H 8.295 0.01 1 1379 119 119 VAL HA H 4.096 0.01 1 1380 119 119 VAL HB H 0.718 0.01 1 1381 119 119 VAL HG1 H 0.038 0.01 2 1382 119 119 VAL HG2 H 0.263 0.01 2 1383 119 119 VAL C C 175.320 0.080 1 1384 119 119 VAL CA C 61.570 0.2 1 1385 119 119 VAL CB C 31.445 0.2 1 1386 119 119 VAL CG1 C 21.279 0.2 2 1387 119 119 VAL CG2 C 21.896 0.2 2 1388 119 119 VAL N N 123.160 0.2 1 1389 120 120 ARG H H 8.596 0.01 1 1390 120 120 ARG HA H 4.534 0.01 1 1391 120 120 ARG HB2 H 1.667 0.01 2 1392 120 120 ARG HB3 H 1.729 0.01 2 1393 120 120 ARG HD2 H 2.965 0.01 2 1394 120 120 ARG HD3 H 2.965 0.01 2 1395 120 120 ARG HE H 7.270 0.01 1 1396 120 120 ARG HG2 H 1.323 0.01 2 1397 120 120 ARG HG3 H 1.386 0.01 2 1398 120 120 ARG C C 175.260 0.080 1 1399 120 120 ARG CA C 53.740 0.2 1 1400 120 120 ARG CB C 34.359 0.2 1 1401 120 120 ARG CD C 43.903 0.2 1 1402 120 120 ARG CG C 26.346 0.2 1 1403 120 120 ARG N N 123.692 0.2 1 1404 120 120 ARG NE N 84.580 0.2 1 1405 121 121 PHE H H 8.585 0.01 1 1406 121 121 PHE HA H 4.591 0.01 1 1407 121 121 PHE HB2 H 3.333 0.01 2 1408 121 121 PHE HB3 H 2.767 0.01 2 1409 121 121 PHE HD1 H 7.320 0.01 3 1410 121 121 PHE HD2 H 7.320 0.01 3 1411 121 121 PHE HE1 H 7.387 0.01 3 1412 121 121 PHE HE2 H 7.387 0.01 3 1413 121 121 PHE HZ H 7.657 0.01 1 1414 121 121 PHE C C 176.430 0.080 1 1415 121 121 PHE CA C 60.370 0.2 1 1416 121 121 PHE CB C 38.713 0.2 1 1417 121 121 PHE CD1 C 131.474 0.2 3 1418 121 121 PHE CE1 C 131.720 0.2 3 1419 121 121 PHE CZ C 130.378 0.2 1 1420 121 121 PHE N N 120.110 0.2 1 1421 122 122 ALA H H 7.896 0.01 1 1422 122 122 ALA HA H 4.304 0.01 1 1423 122 122 ALA HB H 1.286 0.01 1 1424 122 122 ALA C C 177.430 0.080 1 1425 122 122 ALA CA C 52.050 0.2 1 1426 122 122 ALA CB C 19.865 0.2 1 1427 122 122 ALA N N 123.820 0.2 1 1428 123 123 SER H H 8.675 0.01 1 1429 123 123 SER HA H 4.372 0.01 1 1430 123 123 SER HB2 H 3.864 0.01 2 1431 123 123 SER HB3 H 3.840 0.01 2 1432 123 123 SER C C 173.630 0.080 1 1433 123 123 SER CA C 58.750 0.2 1 1434 123 123 SER CB C 63.870 0.2 1 1435 123 123 SER N N 117.330 0.2 1 1436 124 124 SER H H 7.873 0.01 1 1437 124 124 SER HA H 4.191 0.01 1 1438 124 124 SER HB2 H 3.780 0.01 2 1439 124 124 SER HB3 H 3.780 0.01 2 1440 124 124 SER CA C 59.860 0.2 1 1441 124 124 SER CB C 64.764 0.2 1 1442 124 124 SER N N 122.460 0.2 1 stop_ save_