data_18130 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments of thioredoxin 2 from Pseudomonas aeruginosa PAO1 in its reduced form ; _BMRB_accession_number 18130 _BMRB_flat_file_name bmr18130.str _Entry_type original _Submission_date 2011-12-09 _Accession_date 2011-12-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'thioredoxin 2 from Pseudomonas aeruginosa PAO1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcin Edwige B. . 2 Kreuzer Corinne . . 3 Bornet Olivier . . 4 Guerlesquin Francoise . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 598 "13C chemical shifts" 476 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2013-04-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_reduced_Pstrx2 _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N backbone and side-chain chemical shift assignments for reduced unusual thioredoxin Patrx2 of Pseudomonas aeruginosa.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23771858 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcin Edwige B. . 2 Bornet Olivier . . 3 Elantak Latifa . . 4 Nouailler Matthieu . . 5 Guerlesquin Francoise . . 6 Sebban-Kreuzer Corinne . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . loop_ _Keyword NMR 'Pseudomonas aeruginosa' 'redox protein' thioredoxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'monomeric Pstrx2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Pstrx2 $Pstrx2 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_Pstrx2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pstrx2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MKTRYSAEAPARDELDRLAG PTLVEFGTDWCGHCQAAQPL LAEVFSDYPEVGHLKVEDGP GRRLGRSFQVKLWPTFVFLR DGREVARVVRPGSASVLEEA FESLVGEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 THR 4 ARG 5 TYR 6 SER 7 ALA 8 GLU 9 ALA 10 PRO 11 ALA 12 ARG 13 ASP 14 GLU 15 LEU 16 ASP 17 ARG 18 LEU 19 ALA 20 GLY 21 PRO 22 THR 23 LEU 24 VAL 25 GLU 26 PHE 27 GLY 28 THR 29 ASP 30 TRP 31 CYS 32 GLY 33 HIS 34 CYS 35 GLN 36 ALA 37 ALA 38 GLN 39 PRO 40 LEU 41 LEU 42 ALA 43 GLU 44 VAL 45 PHE 46 SER 47 ASP 48 TYR 49 PRO 50 GLU 51 VAL 52 GLY 53 HIS 54 LEU 55 LYS 56 VAL 57 GLU 58 ASP 59 GLY 60 PRO 61 GLY 62 ARG 63 ARG 64 LEU 65 GLY 66 ARG 67 SER 68 PHE 69 GLN 70 VAL 71 LYS 72 LEU 73 TRP 74 PRO 75 THR 76 PHE 77 VAL 78 PHE 79 LEU 80 ARG 81 ASP 82 GLY 83 ARG 84 GLU 85 VAL 86 ALA 87 ARG 88 VAL 89 VAL 90 ARG 91 PRO 92 GLY 93 SER 94 ALA 95 SER 96 VAL 97 LEU 98 GLU 99 GLU 100 ALA 101 PHE 102 GLU 103 SER 104 LEU 105 VAL 106 GLY 107 GLU 108 GLY 109 HIS 110 HIS 111 HIS 112 HIS 113 HIS 114 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2LRC "Structure Of Thioredoxin 2 From Pseudomonas Aeruginosa Pao1 In Its Reduced Form" 100.00 114 100.00 100.00 3.69e-76 DBJ BAK90565 "putative thioredoxin [Pseudomonas aeruginosa NCGM2.S1]" 94.74 108 98.15 98.15 6.14e-69 DBJ BAP22888 "putative thioredoxin [Pseudomonas aeruginosa]" 94.74 108 98.15 98.15 6.14e-69 DBJ BAP50507 "putative thioredoxin [Pseudomonas aeruginosa]" 94.74 108 98.15 98.15 6.14e-69 DBJ BAQ39453 "putative thioredoxin [Pseudomonas aeruginosa]" 94.74 108 100.00 100.00 5.89e-71 DBJ BAR67424 "putative thioredoxin [Pseudomonas aeruginosa]" 94.74 108 100.00 100.00 5.89e-71 EMBL CAW27137 "probable thioredoxin [Pseudomonas aeruginosa LESB58]" 94.74 108 100.00 100.00 5.89e-71 EMBL CCQ84919 "probable thioredoxin [Pseudomonas aeruginosa 18A]" 94.74 108 99.07 100.00 1.21e-70 EMBL CDH70702 "hypothetical protein P38_2433 [Pseudomonas aeruginosa MH38]" 94.74 108 100.00 100.00 5.89e-71 EMBL CDH76831 "putative thioredoxin [Pseudomonas aeruginosa MH27]" 94.74 108 98.15 98.15 6.14e-69 EMBL CDI91023 "putative thioredoxin [Pseudomonas aeruginosa PA38182]" 94.74 108 100.00 100.00 5.89e-71 GB AAG06082 "probable thioredoxin [Pseudomonas aeruginosa PAO1]" 94.74 108 100.00 100.00 5.89e-71 GB AAT49977 "PA2694, partial [synthetic construct]" 94.74 109 100.00 100.00 6.41e-71 GB ABJ11915 "putative thioredoxin [Pseudomonas aeruginosa UCBPP-PA14]" 94.74 108 99.07 99.07 3.93e-70 GB AEO74761 "putative thioredoxin [Pseudomonas aeruginosa M18]" 94.74 108 100.00 100.00 5.89e-71 GB AFM64519 "putative thioredoxin [Pseudomonas aeruginosa DK2]" 94.74 108 100.00 100.00 5.89e-71 REF NP_251384 "thioredoxin [Pseudomonas aeruginosa PAO1]" 94.74 108 100.00 100.00 5.89e-71 REF WP_003090556 "MULTISPECIES: thioredoxin [Pseudomonas]" 94.74 108 98.15 98.15 6.14e-69 REF WP_003101499 "MULTISPECIES: thioredoxin [Pseudomonas]" 94.74 108 100.00 100.00 5.89e-71 REF WP_003131054 "MULTISPECIES: thioredoxin [Pseudomonas]" 94.74 108 99.07 99.07 3.93e-70 REF WP_003162117 "thioredoxin [Pseudomonas aeruginosa]" 94.74 108 99.07 100.00 1.21e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Pstrx2 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa PAO1 'GENE ID: 882710' 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 $Pstrx2 'recombinant technology' . Escherichia coli TG1 pJF119EH 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 $Pstrx2 0.8 mM '[U-99% 13C; U-99% 15N]' NaCl 150 mM 'natural abundance' KPO4 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_cara _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_CBCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCACO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.4 . pH pressure 1 . atm temperature 300 . 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 . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 na indirect . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.1013291 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '2D CBCACO' '3D HN(CA)CO' '3D HBHANH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' 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 Pstrx2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 THR HA H 4.388 0.020 1 2 3 3 THR HB H 4.309 0.020 1 3 3 3 THR HG2 H 1.159 0.020 1 4 3 3 THR C C 173.643 0.3 1 5 3 3 THR CA C 61.213 0.3 1 6 3 3 THR CB C 69.109 0.3 1 7 3 3 THR CG2 C 21.158 0.3 1 8 4 4 ARG H H 7.564 0.020 1 9 4 4 ARG HA H 4.641 0.020 1 10 4 4 ARG HB2 H 1.893 0.020 2 11 4 4 ARG HB3 H 1.680 0.020 2 12 4 4 ARG HG2 H 1.687 0.020 2 13 4 4 ARG HG3 H 1.573 0.020 2 14 4 4 ARG HD2 H 3.212 0.020 1 15 4 4 ARG HD3 H 3.212 0.020 1 16 4 4 ARG HE H 7.397 0.020 1 17 4 4 ARG C C 174.795 0.3 1 18 4 4 ARG CA C 53.352 0.3 1 19 4 4 ARG CB C 31.665 0.3 1 20 4 4 ARG CG C 25.963 0.3 1 21 4 4 ARG CD C 42.533 0.3 1 22 4 4 ARG N N 121.963 0.3 1 23 4 4 ARG NE N 83.582 0.3 1 24 5 5 TYR H H 9.260 0.020 1 25 5 5 TYR HA H 3.755 0.020 1 26 5 5 TYR HB2 H 2.814 0.020 2 27 5 5 TYR HB3 H 2.207 0.020 2 28 5 5 TYR HD1 H 6.822 0.020 1 29 5 5 TYR HE1 H 6.215 0.020 1 30 5 5 TYR C C 175.331 0.3 1 31 5 5 TYR CA C 58.466 0.3 1 32 5 5 TYR CB C 37.436 0.3 1 33 5 5 TYR CD1 C 131.899 0.3 1 34 5 5 TYR CE1 C 121.461 0.3 1 35 5 5 TYR N N 123.507 0.3 1 36 6 6 SER H H 8.545 0.020 1 37 6 6 SER HA H 4.833 0.020 1 38 6 6 SER HB2 H 3.942 0.020 1 39 6 6 SER HB3 H 3.942 0.020 1 40 6 6 SER C C 175.105 0.3 1 41 6 6 SER CA C 56.410 0.3 1 42 6 6 SER CB C 64.237 0.3 1 43 6 6 SER N N 116.451 0.3 1 44 7 7 ALA H H 9.261 0.020 1 45 7 7 ALA HA H 4.362 0.020 1 46 7 7 ALA HB H 1.561 0.020 1 47 7 7 ALA C C 177.511 0.3 1 48 7 7 ALA CA C 53.445 0.3 1 49 7 7 ALA CB C 17.830 0.3 1 50 7 7 ALA N N 131.612 0.3 1 51 8 8 GLU H H 8.108 0.020 1 52 8 8 GLU HA H 4.416 0.020 1 53 8 8 GLU HB2 H 1.960 0.020 1 54 8 8 GLU HB3 H 1.960 0.020 1 55 8 8 GLU HG2 H 2.312 0.020 2 56 8 8 GLU HG3 H 2.240 0.020 2 57 8 8 GLU C C 174.172 0.3 1 58 8 8 GLU CA C 55.699 0.3 1 59 8 8 GLU CB C 28.582 0.3 1 60 8 8 GLU CG C 35.472 0.3 1 61 8 8 GLU CD C 182.503 0.3 1 62 8 8 GLU N N 119.092 0.3 1 63 9 9 ALA H H 8.263 0.020 1 64 9 9 ALA HA H 4.736 0.020 1 65 9 9 ALA HB H 1.403 0.020 1 66 9 9 ALA C C 173.718 0.3 1 67 9 9 ALA CA C 49.054 0.3 1 68 9 9 ALA CB C 20.043 0.3 1 69 9 9 ALA N N 128.471 0.3 1 70 10 10 PRO HA H 4.560 0.020 1 71 10 10 PRO HB2 H 2.358 0.020 2 72 10 10 PRO HB3 H 1.835 0.020 2 73 10 10 PRO HG2 H 1.964 0.020 2 74 10 10 PRO HG3 H 1.826 0.020 2 75 10 10 PRO HD2 H 3.759 0.020 2 76 10 10 PRO HD3 H 3.258 0.020 2 77 10 10 PRO C C 175.183 0.3 1 78 10 10 PRO CA C 61.391 0.3 1 79 10 10 PRO CB C 31.191 0.3 1 80 10 10 PRO CG C 26.620 0.3 1 81 10 10 PRO CD C 49.863 0.3 1 82 11 11 ALA H H 8.456 0.020 1 83 11 11 ALA HA H 4.555 0.020 1 84 11 11 ALA HB H 1.594 0.020 1 85 11 11 ALA C C 179.167 0.3 1 86 11 11 ALA CA C 50.560 0.3 1 87 11 11 ALA CB C 19.174 0.3 1 88 11 11 ALA N N 121.503 0.3 1 89 12 12 ARG H H 9.204 0.020 1 90 12 12 ARG HA H 3.877 0.020 1 91 12 12 ARG HB2 H 2.003 0.020 2 92 12 12 ARG HB3 H 1.948 0.020 2 93 12 12 ARG HG2 H 2.249 0.020 2 94 12 12 ARG HG3 H 2.182 0.020 2 95 12 12 ARG HD2 H 2.382 0.020 1 96 12 12 ARG HD3 H 2.382 0.020 1 97 12 12 ARG C C 176.660 0.3 1 98 12 12 ARG CA C 58.559 0.3 1 99 12 12 ARG CB C 28.028 0.3 1 100 12 12 ARG CG C 29.185 0.3 1 101 12 12 ARG CD C 35.579 0.3 1 102 12 12 ARG N N 123.309 0.3 1 103 13 13 ASP H H 8.534 0.020 1 104 13 13 ASP HA H 4.373 0.020 1 105 13 13 ASP HB2 H 2.655 0.020 1 106 13 13 ASP HB3 H 2.655 0.020 1 107 13 13 ASP C C 177.512 0.3 1 108 13 13 ASP CA C 55.936 0.3 1 109 13 13 ASP CB C 39.492 0.3 1 110 13 13 ASP CG C 179.465 0.3 1 111 13 13 ASP N N 113.393 0.3 1 112 14 14 GLU H H 7.142 0.020 1 113 14 14 GLU HA H 4.059 0.020 1 114 14 14 GLU HB2 H 2.321 0.020 2 115 14 14 GLU HB3 H 2.112 0.020 2 116 14 14 GLU HG2 H 2.266 0.020 2 117 14 14 GLU HG3 H 2.215 0.020 2 118 14 14 GLU C C 179.329 0.3 1 119 14 14 GLU CA C 57.991 0.3 1 120 14 14 GLU CB C 29.135 0.3 1 121 14 14 GLU CG C 35.331 0.3 1 122 14 14 GLU CD C 183.624 0.3 1 123 14 14 GLU N N 117.157 0.3 1 124 15 15 LEU H H 7.838 0.020 1 125 15 15 LEU HA H 4.076 0.020 1 126 15 15 LEU HB2 H 1.879 0.020 2 127 15 15 LEU HB3 H 1.709 0.020 2 128 15 15 LEU HG H 1.489 0.020 1 129 15 15 LEU HD1 H 0.967 0.020 1 130 15 15 LEU HD2 H 0.882 0.020 1 131 15 15 LEU C C 177.847 0.3 1 132 15 15 LEU CA C 57.178 0.3 1 133 15 15 LEU CB C 41.231 0.3 1 134 15 15 LEU CG C 26.433 0.3 1 135 15 15 LEU CD1 C 25.588 0.3 1 136 15 15 LEU CD2 C 24.140 0.3 1 137 15 15 LEU N N 121.826 0.3 1 138 16 16 ASP H H 8.185 0.020 1 139 16 16 ASP HA H 4.605 0.020 1 140 16 16 ASP HB2 H 2.740 0.020 1 141 16 16 ASP HB3 H 2.740 0.020 1 142 16 16 ASP C C 176.529 0.3 1 143 16 16 ASP CA C 55.468 0.3 1 144 16 16 ASP CB C 40.124 0.3 1 145 16 16 ASP CG C 178.404 0.3 1 146 16 16 ASP N N 115.960 0.3 1 147 17 17 ARG H H 7.094 0.020 1 148 17 17 ARG HA H 4.507 0.020 1 149 17 17 ARG HB2 H 2.024 0.020 2 150 17 17 ARG HB3 H 1.796 0.020 2 151 17 17 ARG HG2 H 1.694 0.020 2 152 17 17 ARG HG3 H 1.649 0.020 2 153 17 17 ARG HD2 H 3.237 0.020 1 154 17 17 ARG HD3 H 3.237 0.020 1 155 17 17 ARG C C 175.554 0.3 1 156 17 17 ARG CA C 54.197 0.3 1 157 17 17 ARG CB C 30.400 0.3 1 158 17 17 ARG CG C 26.718 0.3 1 159 17 17 ARG CD C 43.018 0.3 1 160 17 17 ARG N N 114.563 0.3 1 161 18 18 LEU H H 7.387 0.020 1 162 18 18 LEU HA H 4.267 0.020 1 163 18 18 LEU HB2 H 1.662 0.020 1 164 18 18 LEU HB3 H 1.662 0.020 1 165 18 18 LEU HG H 1.738 0.020 1 166 18 18 LEU HD1 H 0.962 0.020 1 167 18 18 LEU HD2 H 0.883 0.020 1 168 18 18 LEU C C 175.666 0.3 1 169 18 18 LEU CA C 54.845 0.3 1 170 18 18 LEU CB C 41.784 0.3 1 171 18 18 LEU CG C 26.185 0.3 1 172 18 18 LEU CD1 C 24.158 0.3 1 173 18 18 LEU CD2 C 22.999 0.3 1 174 18 18 LEU N N 124.481 0.3 1 175 19 19 ALA H H 8.509 0.020 1 176 19 19 ALA HA H 4.500 0.020 1 177 19 19 ALA HB H 1.491 0.020 1 178 19 19 ALA C C 178.225 0.3 1 179 19 19 ALA CA C 51.975 0.3 1 180 19 19 ALA CB C 19.501 0.3 1 181 19 19 ALA N N 129.665 0.3 1 182 20 20 GLY H H 9.191 0.020 1 183 20 20 GLY HA2 H 4.466 0.020 2 184 20 20 GLY HA3 H 4.051 0.020 2 185 20 20 GLY C C 172.857 0.3 1 186 20 20 GLY CA C 44.300 0.3 1 187 20 20 GLY N N 107.929 0.3 1 188 21 21 PRO HA H 5.563 0.020 1 189 21 21 PRO HB2 H 2.089 0.020 1 190 21 21 PRO HB3 H 2.089 0.020 1 191 21 21 PRO HG2 H 2.031 0.020 1 192 21 21 PRO HG3 H 2.031 0.020 1 193 21 21 PRO HD2 H 3.453 0.020 2 194 21 21 PRO HD3 H 3.371 0.020 2 195 21 21 PRO C C 176.158 0.3 1 196 21 21 PRO CA C 61.628 0.3 1 197 21 21 PRO CB C 31.665 0.3 1 198 21 21 PRO CG C 26.067 0.3 1 199 21 21 PRO CD C 48.530 0.3 1 200 22 22 THR H H 9.581 0.020 1 201 22 22 THR HA H 4.520 0.020 1 202 22 22 THR HB H 3.765 0.020 1 203 22 22 THR HG2 H 0.912 0.020 1 204 22 22 THR C C 170.198 0.3 1 205 22 22 THR CA C 62.261 0.3 1 206 22 22 THR CB C 71.669 0.3 1 207 22 22 THR CG2 C 21.115 0.3 1 208 22 22 THR N N 122.841 0.3 1 209 23 23 LEU H H 9.114 0.020 1 210 23 23 LEU HA H 4.561 0.020 1 211 23 23 LEU HB2 H 1.985 0.020 2 212 23 23 LEU HB3 H 0.529 0.020 2 213 23 23 LEU HG H 1.083 0.020 1 214 23 23 LEU HD1 H 0.449 0.020 1 215 23 23 LEU HD2 H -0.301 0.020 1 216 23 23 LEU C C 173.396 0.3 1 217 23 23 LEU CA C 52.615 0.3 1 218 23 23 LEU CB C 42.733 0.3 1 219 23 23 LEU CG C 26.151 0.3 1 220 23 23 LEU CD1 C 25.766 0.3 1 221 23 23 LEU CD2 C 21.921 0.3 1 222 23 23 LEU N N 128.440 0.3 1 223 24 24 VAL H H 9.274 0.020 1 224 24 24 VAL HA H 4.513 0.020 1 225 24 24 VAL HB H 1.664 0.020 1 226 24 24 VAL HG1 H 0.975 0.020 1 227 24 24 VAL HG2 H 0.676 0.020 1 228 24 24 VAL C C 172.302 0.3 1 229 24 24 VAL CA C 60.679 0.3 1 230 24 24 VAL CB C 31.112 0.3 1 231 24 24 VAL CG1 C 20.979 0.3 1 232 24 24 VAL CG2 C 19.315 0.3 1 233 24 24 VAL N N 128.715 0.3 1 234 25 25 GLU H H 8.947 0.020 1 235 25 25 GLU HA H 4.818 0.020 1 236 25 25 GLU HB2 H 2.007 0.020 2 237 25 25 GLU HB3 H 1.601 0.020 2 238 25 25 GLU HG2 H 1.788 0.020 2 239 25 25 GLU HG3 H 1.389 0.020 2 240 25 25 GLU C C 172.956 0.3 1 241 25 25 GLU CA C 52.395 0.3 1 242 25 25 GLU CB C 32.350 0.3 1 243 25 25 GLU CG C 34.521 0.3 1 244 25 25 GLU CD C 181.328 0.3 1 245 25 25 GLU N N 130.280 0.3 1 246 26 26 PHE H H 9.041 0.020 1 247 26 26 PHE HA H 5.328 0.020 1 248 26 26 PHE HB2 H 2.771 0.020 1 249 26 26 PHE HB3 H 2.771 0.020 1 250 26 26 PHE HD1 H 6.955 0.020 1 251 26 26 PHE HD2 H 6.955 0.020 1 252 26 26 PHE HE1 H 6.735 0.020 1 253 26 26 PHE HE2 H 6.735 0.020 1 254 26 26 PHE HZ H 6.214 0.020 1 255 26 26 PHE C C 175.129 0.3 1 256 26 26 PHE CA C 55.936 0.3 1 257 26 26 PHE CB C 42.338 0.3 1 258 26 26 PHE CD1 C 131.826 0.3 1 259 26 26 PHE CE1 C 130.768 0.3 1 260 26 26 PHE N N 123.866 0.3 1 261 27 27 GLY H H 7.584 0.020 1 262 27 27 GLY HA2 H 3.896 0.020 2 263 27 27 GLY HA3 H 2.506 0.020 2 264 27 27 GLY C C 169.218 0.3 1 265 27 27 GLY CA C 44.631 0.3 1 266 27 27 GLY N N 108.388 0.3 1 267 28 28 THR H H 6.835 0.020 1 268 28 28 THR HA H 3.370 0.020 1 269 28 28 THR HB H 3.172 0.020 1 270 28 28 THR HG2 H 0.056 0.020 1 271 28 28 THR C C 172.390 0.3 1 272 28 28 THR CA C 58.545 0.3 1 273 28 28 THR CB C 72.222 0.3 1 274 28 28 THR CG2 C 21.772 0.3 1 275 28 28 THR N N 108.869 0.3 1 276 29 29 ASP H H 8.723 0.020 1 277 29 29 ASP HA H 4.340 0.020 1 278 29 29 ASP HB2 H 2.745 0.020 2 279 29 29 ASP HB3 H 2.599 0.020 2 280 29 29 ASP C C 176.592 0.3 1 281 29 29 ASP CA C 56.081 0.3 1 282 29 29 ASP CB C 41.152 0.3 1 283 29 29 ASP CG C 178.997 0.3 1 284 29 29 ASP N N 116.440 0.3 1 285 30 30 TRP H H 6.943 0.020 1 286 30 30 TRP HA H 4.590 0.020 1 287 30 30 TRP HB2 H 3.551 0.020 2 288 30 30 TRP HB3 H 3.246 0.020 2 289 30 30 TRP HD1 H 7.437 0.020 1 290 30 30 TRP HE1 H 10.747 0.020 1 291 30 30 TRP HE3 H 7.122 0.020 1 292 30 30 TRP HZ2 H 7.796 0.020 1 293 30 30 TRP HZ3 H 7.385 0.020 1 294 30 30 TRP HH2 H 7.546 0.020 1 295 30 30 TRP C C 175.191 0.3 1 296 30 30 TRP CA C 54.355 0.3 1 297 30 30 TRP CB C 28.661 0.3 1 298 30 30 TRP CD1 C 127.867 0.3 1 299 30 30 TRP CE3 C 124.395 0.3 1 300 30 30 TRP CZ2 C 114.709 0.3 1 301 30 30 TRP CZ3 C 120.748 0.3 1 302 30 30 TRP CH2 C 125.147 0.3 1 303 30 30 TRP N N 112.035 0.3 1 304 30 30 TRP NE1 N 131.020 0.3 1 305 31 31 CYS H H 6.545 0.020 1 306 31 31 CYS HA H 4.348 0.020 1 307 31 31 CYS HB2 H 2.634 0.020 2 308 31 31 CYS HB3 H 2.545 0.020 2 309 31 31 CYS C C 177.747 0.3 1 310 31 31 CYS CA C 59.731 0.3 1 311 31 31 CYS CB C 29.451 0.3 1 312 31 31 CYS N N 127.937 0.3 1 313 32 32 GLY H H 8.925 0.020 1 314 32 32 GLY HA2 H 4.012 0.020 2 315 32 32 GLY HA3 H 3.895 0.020 2 316 32 32 GLY C C 177.309 0.3 1 317 32 32 GLY CA C 46.606 0.3 1 318 32 32 GLY N N 118.451 0.3 1 319 33 33 HIS H H 9.676 0.020 1 320 33 33 HIS HA H 4.524 0.020 1 321 33 33 HIS HB2 H 3.654 0.020 2 322 33 33 HIS HB3 H 3.204 0.020 2 323 33 33 HIS HD2 H 7.258 0.020 1 324 33 33 HIS HE1 H 7.744 0.020 1 325 33 33 HIS C C 179.876 0.3 1 326 33 33 HIS CA C 59.573 0.3 1 327 33 33 HIS CB C 30.321 0.3 1 328 33 33 HIS CD2 C 129.089 0.3 1 329 33 33 HIS CE1 C 138.082 0.3 1 330 33 33 HIS N N 127.533 0.3 1 331 34 34 CYS H H 9.405 0.020 1 332 34 34 CYS HA H 4.027 0.020 1 333 34 34 CYS HB2 H 3.583 0.020 2 334 34 34 CYS HB3 H 3.304 0.020 2 335 34 34 CYS C C 178.258 0.3 1 336 34 34 CYS CA C 64.438 0.3 1 337 34 34 CYS CB C 27.996 0.3 1 338 34 34 CYS N N 128.990 0.3 1 339 35 35 GLN H H 8.602 0.020 1 340 35 35 GLN HA H 4.166 0.020 1 341 35 35 GLN HB2 H 2.176 0.020 1 342 35 35 GLN HB3 H 2.176 0.020 1 343 35 35 GLN HG2 H 2.708 0.020 2 344 35 35 GLN HG3 H 2.583 0.020 2 345 35 35 GLN HE21 H 7.552 0.020 1 346 35 35 GLN HE22 H 6.959 0.020 1 347 35 35 GLN C C 179.702 0.3 1 348 35 35 GLN CA C 58.703 0.3 1 349 35 35 GLN CB C 27.317 0.3 1 350 35 35 GLN CG C 32.841 0.3 1 351 35 35 GLN CD C 179.566 0.3 1 352 35 35 GLN N N 119.557 0.3 1 353 35 35 GLN NE2 N 110.484 0.3 1 354 36 36 ALA H H 8.012 0.020 1 355 36 36 ALA HA H 4.244 0.020 1 356 36 36 ALA HB H 1.663 0.020 1 357 36 36 ALA C C 178.396 0.3 1 358 36 36 ALA CA C 54.039 0.3 1 359 36 36 ALA CB C 17.593 0.3 1 360 36 36 ALA N N 121.735 0.3 1 361 37 37 ALA H H 7.404 0.020 1 362 37 37 ALA HA H 4.498 0.020 1 363 37 37 ALA HB H 1.853 0.020 1 364 37 37 ALA C C 178.442 0.3 1 365 37 37 ALA CA C 52.615 0.3 1 366 37 37 ALA CB C 18.984 0.3 1 367 37 37 ALA N N 114.858 0.3 1 368 38 38 GLN H H 7.715 0.020 1 369 38 38 GLN HA H 4.150 0.020 1 370 38 38 GLN HB2 H 2.406 0.020 2 371 38 38 GLN HB3 H 2.304 0.020 2 372 38 38 GLN HG2 H 3.284 0.020 2 373 38 38 GLN HG3 H 2.639 0.020 2 374 38 38 GLN C C 174.853 0.3 1 375 38 38 GLN CA C 59.494 0.3 1 376 38 38 GLN CB C 24.787 0.3 1 377 38 38 GLN CG C 32.351 0.3 1 378 38 38 GLN CD C 180.737 0.3 1 379 38 38 GLN N N 115.571 0.3 1 380 39 39 PRO HA H 4.442 0.020 1 381 39 39 PRO HB2 H 2.426 0.020 2 382 39 39 PRO HB3 H 1.907 0.020 2 383 39 39 PRO HG2 H 2.109 0.020 1 384 39 39 PRO HG3 H 2.109 0.020 1 385 39 39 PRO HD2 H 4.069 0.020 1 386 39 39 PRO HD3 H 4.069 0.020 1 387 39 39 PRO C C 179.281 0.3 1 388 39 39 PRO CA C 65.018 0.3 1 389 39 39 PRO CB C 30.400 0.3 1 390 39 39 PRO CG C 27.763 0.3 1 391 39 39 PRO CD C 49.720 0.3 1 392 40 40 LEU H H 6.634 0.020 1 393 40 40 LEU HA H 4.202 0.020 1 394 40 40 LEU HB2 H 1.964 0.020 2 395 40 40 LEU HB3 H 1.180 0.020 2 396 40 40 LEU HG H 1.475 0.020 1 397 40 40 LEU HD1 H 0.795 0.020 1 398 40 40 LEU HD2 H 0.839 0.020 1 399 40 40 LEU C C 177.220 0.3 1 400 40 40 LEU CA C 56.647 0.3 1 401 40 40 LEU CB C 41.389 0.3 1 402 40 40 LEU CG C 26.407 0.3 1 403 40 40 LEU CD1 C 24.461 0.3 1 404 40 40 LEU CD2 C 22.355 0.3 1 405 40 40 LEU N N 116.491 0.3 1 406 41 41 LEU H H 8.024 0.020 1 407 41 41 LEU HA H 3.907 0.020 1 408 41 41 LEU HB2 H 2.122 0.020 2 409 41 41 LEU HB3 H 1.241 0.020 2 410 41 41 LEU HG H 1.125 0.020 1 411 41 41 LEU HD1 H 0.797 0.020 1 412 41 41 LEU HD2 H 0.758 0.020 1 413 41 41 LEU C C 178.019 0.3 1 414 41 41 LEU CA C 57.043 0.3 1 415 41 41 LEU CB C 41.468 0.3 1 416 41 41 LEU CG C 26.491 0.3 1 417 41 41 LEU CD1 C 25.718 0.3 1 418 41 41 LEU CD2 C 22.385 0.3 1 419 41 41 LEU N N 117.992 0.3 1 420 42 42 ALA H H 8.657 0.020 1 421 42 42 ALA HA H 4.189 0.020 1 422 42 42 ALA HB H 1.464 0.020 1 423 42 42 ALA C C 179.897 0.3 1 424 42 42 ALA CA C 54.671 0.3 1 425 42 42 ALA CB C 17.672 0.3 1 426 42 42 ALA N N 119.460 0.3 1 427 43 43 GLU H H 7.434 0.020 1 428 43 43 GLU HA H 4.057 0.020 1 429 43 43 GLU HB2 H 2.253 0.020 2 430 43 43 GLU HB3 H 2.186 0.020 2 431 43 43 GLU HG2 H 2.357 0.020 2 432 43 43 GLU HG3 H 2.205 0.020 2 433 43 43 GLU C C 177.939 0.3 1 434 43 43 GLU CA C 58.484 0.3 1 435 43 43 GLU CB C 28.898 0.3 1 436 43 43 GLU CG C 35.319 0.3 1 437 43 43 GLU CD C 183.321 0.3 1 438 43 43 GLU N N 116.597 0.3 1 439 44 44 VAL H H 7.489 0.020 1 440 44 44 VAL HA H 3.974 0.020 1 441 44 44 VAL HB H 1.804 0.020 1 442 44 44 VAL HG1 H 1.158 0.020 1 443 44 44 VAL HG2 H 0.628 0.020 1 444 44 44 VAL C C 177.731 0.3 1 445 44 44 VAL CA C 64.237 0.3 1 446 44 44 VAL CB C 32.060 0.3 1 447 44 44 VAL CG1 C 22.630 0.3 1 448 44 44 VAL CG2 C 22.015 0.3 1 449 44 44 VAL N N 117.601 0.3 1 450 45 45 PHE H H 9.044 0.020 1 451 45 45 PHE HA H 3.917 0.020 1 452 45 45 PHE HB2 H 3.166 0.020 1 453 45 45 PHE HB3 H 3.166 0.020 1 454 45 45 PHE HD1 H 7.348 0.020 1 455 45 45 PHE HD2 H 7.348 0.020 1 456 45 45 PHE HE1 H 7.084 0.020 1 457 45 45 PHE HE2 H 7.084 0.020 1 458 45 45 PHE C C 179.215 0.3 1 459 45 45 PHE CA C 58.767 0.3 1 460 45 45 PHE CB C 37.199 0.3 1 461 45 45 PHE CD1 C 131.242 0.3 1 462 45 45 PHE CE1 C 131.132 0.3 1 463 45 45 PHE N N 119.124 0.3 1 464 46 46 SER H H 7.381 0.020 1 465 46 46 SER HA H 4.083 0.020 1 466 46 46 SER HB2 H 3.936 0.020 1 467 46 46 SER HB3 H 3.936 0.020 1 468 46 46 SER C C 174.408 0.3 1 469 46 46 SER CA C 60.800 0.3 1 470 46 46 SER CB C 62.498 0.3 1 471 46 46 SER N N 112.345 0.3 1 472 47 47 ASP H H 7.334 0.020 1 473 47 47 ASP HA H 4.681 0.020 1 474 47 47 ASP HB2 H 2.406 0.020 2 475 47 47 ASP HB3 H 2.255 0.020 2 476 47 47 ASP C C 174.390 0.3 1 477 47 47 ASP CA C 53.999 0.3 1 478 47 47 ASP CB C 41.105 0.3 1 479 47 47 ASP CG C 180.015 0.3 1 480 47 47 ASP N N 117.876 0.3 1 481 48 48 TYR H H 7.618 0.020 1 482 48 48 TYR HA H 5.106 0.020 1 483 48 48 TYR HB2 H 3.186 0.020 2 484 48 48 TYR HB3 H 2.343 0.020 2 485 48 48 TYR HD1 H 6.753 0.020 1 486 48 48 TYR HE1 H 6.562 0.020 1 487 48 48 TYR C C 172.781 0.3 1 488 48 48 TYR CA C 55.857 0.3 1 489 48 48 TYR CB C 39.413 0.3 1 490 48 48 TYR CD1 C 133.651 0.3 1 491 48 48 TYR CE1 C 122.300 0.3 1 492 48 48 TYR N N 117.823 0.3 1 493 49 49 PRO HA H 4.499 0.020 1 494 49 49 PRO HB2 H 2.264 0.020 2 495 49 49 PRO HB3 H 2.058 0.020 2 496 49 49 PRO HG2 H 2.025 0.020 1 497 49 49 PRO HG3 H 2.025 0.020 1 498 49 49 PRO HD2 H 3.650 0.020 2 499 49 49 PRO HD3 H 3.315 0.020 2 500 49 49 PRO C C 177.440 0.3 1 501 49 49 PRO CA C 64.066 0.3 1 502 49 49 PRO CB C 31.033 0.3 1 503 49 49 PRO CG C 26.696 0.3 1 504 49 49 PRO CD C 49.914 0.3 1 505 50 50 GLU H H 10.011 0.020 1 506 50 50 GLU HA H 4.412 0.020 1 507 50 50 GLU HB2 H 2.193 0.020 1 508 50 50 GLU HB3 H 2.193 0.020 1 509 50 50 GLU HG2 H 2.431 0.020 2 510 50 50 GLU HG3 H 2.321 0.020 2 511 50 50 GLU C C 175.841 0.3 1 512 50 50 GLU CA C 56.885 0.3 1 513 50 50 GLU CB C 28.073 0.3 1 514 50 50 GLU CG C 35.263 0.3 1 515 50 50 GLU CD C 183.948 0.3 1 516 50 50 GLU N N 119.895 0.3 1 517 51 51 VAL H H 7.795 0.020 1 518 51 51 VAL HA H 4.051 0.020 1 519 51 51 VAL HB H 2.731 0.020 1 520 51 51 VAL HG1 H 1.177 0.020 1 521 51 51 VAL HG2 H 1.090 0.020 1 522 51 51 VAL C C 175.278 0.3 1 523 51 51 VAL CA C 62.972 0.3 1 524 51 51 VAL CB C 31.665 0.3 1 525 51 51 VAL CG1 C 23.143 0.3 1 526 51 51 VAL CG2 C 21.004 0.3 1 527 51 51 VAL N N 122.936 0.3 1 528 52 52 GLY H H 8.502 0.020 1 529 52 52 GLY HA2 H 4.259 0.020 2 530 52 52 GLY HA3 H 3.977 0.020 2 531 52 52 GLY C C 171.959 0.3 1 532 52 52 GLY CA C 44.868 0.3 1 533 52 52 GLY N N 114.377 0.3 1 534 53 53 HIS H H 8.810 0.020 1 535 53 53 HIS HA H 6.076 0.020 1 536 53 53 HIS HB2 H 3.287 0.020 2 537 53 53 HIS HB3 H 3.127 0.020 2 538 53 53 HIS HD2 H 7.000 0.020 1 539 53 53 HIS HE1 H 7.715 0.020 1 540 53 53 HIS C C 173.544 0.3 1 541 53 53 HIS CA C 52.358 0.3 1 542 53 53 HIS CB C 36.231 0.3 1 543 53 53 HIS CD2 C 119.198 0.3 1 544 53 53 HIS CE1 C 137.880 0.3 1 545 53 53 HIS N N 121.370 0.3 1 546 54 54 LEU H H 8.812 0.020 1 547 54 54 LEU HA H 4.395 0.020 1 548 54 54 LEU HB2 H 1.461 0.020 2 549 54 54 LEU HB3 H 1.192 0.020 2 550 54 54 LEU HG H 1.545 0.020 1 551 54 54 LEU HD1 H 0.747 0.020 1 552 54 54 LEU HD2 H 0.807 0.020 1 553 54 54 LEU C C 172.427 0.3 1 554 54 54 LEU CA C 53.361 0.3 1 555 54 54 LEU CB C 43.840 0.3 1 556 54 54 LEU CG C 26.417 0.3 1 557 54 54 LEU CD1 C 24.466 0.3 1 558 54 54 LEU CD2 C 23.601 0.3 1 559 54 54 LEU N N 123.030 0.3 1 560 55 55 LYS H H 8.461 0.020 1 561 55 55 LYS HA H 4.404 0.020 1 562 55 55 LYS HB2 H 1.512 0.020 2 563 55 55 LYS HB3 H 0.306 0.020 2 564 55 55 LYS HG2 H 0.669 0.020 2 565 55 55 LYS HG3 H 0.057 0.020 2 566 55 55 LYS HD2 H 0.259 0.020 2 567 55 55 LYS HD3 H 0.011 0.020 2 568 55 55 LYS HE2 H 1.962 0.020 2 569 55 55 LYS HE3 H 1.670 0.020 2 570 55 55 LYS C C 174.154 0.3 1 571 55 55 LYS CA C 54.363 0.3 1 572 55 55 LYS CB C 34.353 0.3 1 573 55 55 LYS CG C 25.621 0.3 1 574 55 55 LYS CD C 28.461 0.3 1 575 55 55 LYS CE C 40.472 0.3 1 576 55 55 LYS N N 129.201 0.3 1 577 56 56 VAL H H 9.188 0.020 1 578 56 56 VAL HA H 4.063 0.020 1 579 56 56 VAL HB H 1.477 0.020 1 580 56 56 VAL HG1 H 0.865 0.020 1 581 56 56 VAL HG2 H 0.399 0.020 1 582 56 56 VAL C C 173.743 0.3 1 583 56 56 VAL CA C 61.525 0.3 1 584 56 56 VAL CB C 33.039 0.3 1 585 56 56 VAL CG1 C 21.191 0.3 1 586 56 56 VAL CG2 C 19.768 0.3 1 587 56 56 VAL N N 128.387 0.3 1 588 57 57 GLU H H 8.160 0.020 1 589 57 57 GLU HA H 4.504 0.020 1 590 57 57 GLU HB2 H 1.773 0.020 2 591 57 57 GLU HB3 H 1.417 0.020 2 592 57 57 GLU HG2 H 2.094 0.020 2 593 57 57 GLU HG3 H 2.010 0.020 2 594 57 57 GLU C C 174.304 0.3 1 595 57 57 GLU CA C 54.276 0.3 1 596 57 57 GLU CB C 29.433 0.3 1 597 57 57 GLU CG C 36.207 0.3 1 598 57 57 GLU CD C 183.157 0.3 1 599 57 57 GLU N N 126.763 0.3 1 600 58 58 ASP H H 8.240 0.020 1 601 58 58 ASP HA H 5.256 0.020 1 602 58 58 ASP HB2 H 2.409 0.020 2 603 58 58 ASP HB3 H 2.367 0.020 2 604 58 58 ASP C C 172.702 0.3 1 605 58 58 ASP CA C 51.351 0.3 1 606 58 58 ASP CB C 42.259 0.3 1 607 58 58 ASP CG C 179.724 0.3 1 608 58 58 ASP N N 131.355 0.3 1 609 59 59 GLY H H 8.234 0.020 1 610 59 59 GLY HA2 H 4.202 0.020 1 611 59 59 GLY HA3 H 4.202 0.020 1 612 59 59 GLY C C 169.883 0.3 1 613 59 59 GLY CA C 44.879 0.3 1 614 59 59 GLY N N 104.742 0.3 1 615 60 60 PRO HA H 4.502 0.020 1 616 60 60 PRO HB2 H 2.353 0.020 2 617 60 60 PRO HB3 H 2.060 0.020 2 618 60 60 PRO HG2 H 2.029 0.020 1 619 60 60 PRO HG3 H 2.029 0.020 1 620 60 60 PRO HD2 H 3.802 0.020 2 621 60 60 PRO HD3 H 3.697 0.020 2 622 60 60 PRO C C 177.089 0.3 1 623 60 60 PRO CA C 63.244 0.3 1 624 60 60 PRO CB C 31.368 0.3 1 625 60 60 PRO CG C 26.471 0.3 1 626 60 60 PRO CD C 49.440 0.3 1 627 61 61 GLY H H 8.035 0.020 1 628 61 61 GLY HA2 H 3.812 0.020 2 629 61 61 GLY HA3 H 3.899 0.020 2 630 61 61 GLY C C 178.651 0.3 1 631 61 61 GLY CA C 45.579 0.3 1 632 61 61 GLY N N 115.535 0.3 1 633 62 62 ARG H H 7.157 0.020 1 634 62 62 ARG C C 176.950 0.3 1 635 62 62 ARG CA C 58.157 0.3 1 636 62 62 ARG CB C 28.950 0.3 1 637 62 62 ARG N N 118.452 0.3 1 638 63 63 ARG H H 7.442 0.020 1 639 63 63 ARG C C 176.696 0.3 1 640 63 63 ARG CA C 62.89 0.3 1 641 63 63 ARG CB C 26.982 0.3 1 642 63 63 ARG N N 117.361 0.3 1 643 64 64 LEU H H 7.971 0.020 1 644 64 64 LEU HA H 4.326 0.020 1 645 64 64 LEU HB2 H 2.089 0.020 2 646 64 64 LEU HB3 H 1.972 0.020 2 647 64 64 LEU HG H 2.035 0.020 1 648 64 64 LEU HD1 H 1.155 0.020 1 649 64 64 LEU HD2 H 1.256 0.020 1 650 64 64 LEU C C 180.523 0.3 1 651 64 64 LEU CA C 58.345 0.3 1 652 64 64 LEU CB C 40.361 0.3 1 653 64 64 LEU CG C 26.757 0.3 1 654 64 64 LEU CD1 C 24.869 0.3 1 655 64 64 LEU CD2 C 22.187 0.3 1 656 64 64 LEU N N 120.277 0.3 1 657 65 65 GLY H H 9.869 0.020 1 658 65 65 GLY HA2 H 3.548 0.020 2 659 65 65 GLY HA3 H 3.082 0.020 2 660 65 65 GLY C C 175.992 0.3 1 661 65 65 GLY CA C 46.419 0.3 1 662 65 65 GLY N N 108.741 0.3 1 663 66 66 ARG H H 7.397 0.020 1 664 66 66 ARG HA H 4.075 0.020 1 665 66 66 ARG HB2 H 2.030 0.020 2 666 66 66 ARG HB3 H 1.963 0.020 2 667 66 66 ARG HG2 H 1.916 0.020 2 668 66 66 ARG HG3 H 1.818 0.020 2 669 66 66 ARG HD2 H 3.377 0.020 1 670 66 66 ARG HD3 H 3.377 0.020 1 671 66 66 ARG C C 181.083 0.3 1 672 66 66 ARG CA C 59.330 0.3 1 673 66 66 ARG CB C 30.189 0.3 1 674 66 66 ARG CG C 26.802 0.3 1 675 66 66 ARG CD C 42.778 0.3 1 676 66 66 ARG N N 121.614 0.3 1 677 67 67 SER H H 8.299 0.020 1 678 67 67 SER HA H 4.282 0.020 1 679 67 67 SER HB2 H 4.079 0.020 1 680 67 67 SER HB3 H 4.079 0.020 1 681 67 67 SER C C 174.702 0.3 1 682 67 67 SER CA C 60.838 0.3 1 683 67 67 SER CB C 62.261 0.3 1 684 67 67 SER N N 118.558 0.3 1 685 68 68 PHE H H 7.065 0.020 1 686 68 68 PHE HA H 4.835 0.020 1 687 68 68 PHE HB2 H 3.388 0.020 2 688 68 68 PHE HB3 H 2.271 0.020 2 689 68 68 PHE HD1 H 7.388 0.020 1 690 68 68 PHE HD2 H 7.388 0.020 1 691 68 68 PHE HE1 H 7.273 0.020 1 692 68 68 PHE HE2 H 7.273 0.020 1 693 68 68 PHE HZ H 6.951 0.020 1 694 68 68 PHE C C 173.803 0.3 1 695 68 68 PHE CA C 58.387 0.3 1 696 68 68 PHE CB C 40.124 0.3 1 697 68 68 PHE CD1 C 131.899 0.3 1 698 68 68 PHE CE1 C 130.694 0.3 1 699 68 68 PHE CZ C 129.240 0.3 1 700 68 68 PHE N N 117.992 0.3 1 701 69 69 GLN H H 8.024 0.020 1 702 69 69 GLN HA H 3.967 0.020 1 703 69 69 GLN HB2 H 2.336 0.020 2 704 69 69 GLN HB3 H 2.145 0.020 2 705 69 69 GLN HG2 H 2.329 0.020 1 706 69 69 GLN HG3 H 2.329 0.020 1 707 69 69 GLN HE21 H 7.555 0.020 1 708 69 69 GLN HE22 H 6.746 0.020 1 709 69 69 GLN C C 174.504 0.3 1 710 69 69 GLN CA C 56.252 0.3 1 711 69 69 GLN CB C 24.945 0.3 1 712 69 69 GLN CG C 33.552 0.3 1 713 69 69 GLN CD C 180.570 0.3 1 714 69 69 GLN N N 116.085 0.3 1 715 69 69 GLN NE2 N 112.601 0.3 1 716 70 70 VAL H H 7.844 0.020 1 717 70 70 VAL HA H 3.544 0.020 1 718 70 70 VAL HB H 1.454 0.020 1 719 70 70 VAL HG1 H 0.165 0.020 1 720 70 70 VAL HG2 H 0.819 0.020 1 721 70 70 VAL C C 176.341 0.3 1 722 70 70 VAL CA C 64.237 0.3 1 723 70 70 VAL CB C 30.084 0.3 1 724 70 70 VAL CG1 C 21.521 0.3 1 725 70 70 VAL CG2 C 20.444 0.3 1 726 70 70 VAL N N 118.140 0.3 1 727 71 71 LYS H H 9.055 0.020 1 728 71 71 LYS HA H 4.401 0.020 1 729 71 71 LYS HB2 H 1.801 0.020 2 730 71 71 LYS HB3 H 1.603 0.020 2 731 71 71 LYS HG2 H 1.380 0.020 2 732 71 71 LYS HG3 H 1.288 0.020 2 733 71 71 LYS HD2 H 1.600 0.020 1 734 71 71 LYS HD3 H 1.600 0.020 1 735 71 71 LYS HE2 H 2.914 0.020 1 736 71 71 LYS HE3 H 2.914 0.020 1 737 71 71 LYS C C 174.304 0.3 1 738 71 71 LYS CA C 55.620 0.3 1 739 71 71 LYS CB C 34.432 0.3 1 740 71 71 LYS CG C 23.900 0.3 1 741 71 71 LYS CD C 28.152 0.3 1 742 71 71 LYS CE C 41.526 0.3 1 743 71 71 LYS N N 129.432 0.3 1 744 72 72 LEU H H 7.561 0.020 1 745 72 72 LEU HA H 4.083 0.020 1 746 72 72 LEU HB2 H 1.357 0.020 2 747 72 72 LEU HB3 H 1.061 0.020 2 748 72 72 LEU HG H 1.349 0.020 1 749 72 72 LEU HD1 H 0.721 0.020 1 750 72 72 LEU HD2 H 0.709 0.020 1 751 72 72 LEU C C 174.252 0.3 1 752 72 72 LEU CA C 52.774 0.3 1 753 72 72 LEU CB C 45.579 0.3 1 754 72 72 LEU CG C 25.643 0.3 1 755 72 72 LEU CD1 C 24.558 0.3 1 756 72 72 LEU CD2 C 22.468 0.3 1 757 72 72 LEU N N 119.177 0.3 1 758 73 73 TRP H H 8.336 0.020 1 759 73 73 TRP HA H 5.289 0.020 1 760 73 73 TRP HB2 H 3.460 0.020 2 761 73 73 TRP HB3 H 2.999 0.020 2 762 73 73 TRP HD1 H 7.060 0.020 1 763 73 73 TRP HE1 H 11.518 0.020 1 764 73 73 TRP HE3 H 7.536 0.020 1 765 73 73 TRP HZ2 H 6.948 0.020 1 766 73 73 TRP HZ3 H 6.504 0.020 1 767 73 73 TRP HH2 H 6.919 0.020 1 768 73 73 TRP C C 173.664 0.3 1 769 73 73 TRP CA C 51.430 0.3 1 770 73 73 TRP CB C 29.937 0.3 1 771 73 73 TRP CD1 C 128.147 0.3 1 772 73 73 TRP CE3 C 120.694 0.3 1 773 73 73 TRP CZ2 C 112.838 0.3 1 774 73 73 TRP CZ3 C 116.789 0.3 1 775 73 73 TRP CH2 C 119.349 0.3 1 776 73 73 TRP N N 118.748 0.3 1 777 73 73 TRP NE1 N 131.785 0.3 1 778 74 74 PRO HA H 5.467 0.020 1 779 74 74 PRO HB2 H 2.798 0.020 2 780 74 74 PRO HB3 H 1.467 0.020 2 781 74 74 PRO HG2 H 2.257 0.020 1 782 74 74 PRO HG3 H 2.257 0.020 1 783 74 74 PRO HD2 H 4.058 0.020 2 784 74 74 PRO HD3 H 3.387 0.020 2 785 74 74 PRO C C 176.779 0.3 1 786 74 74 PRO CA C 62.083 0.3 1 787 74 74 PRO CB C 32.218 0.3 1 788 74 74 PRO CG C 25.763 0.3 1 789 74 74 PRO CD C 49.689 0.3 1 790 75 75 THR H H 8.339 0.020 1 791 75 75 THR HA H 5.065 0.020 1 792 75 75 THR HB H 4.074 0.020 1 793 75 75 THR HG2 H 1.218 0.020 1 794 75 75 THR C C 171.134 0.3 1 795 75 75 THR CA C 63.209 0.3 1 796 75 75 THR CB C 71.194 0.3 1 797 75 75 THR CG2 C 20.662 0.3 1 798 75 75 THR N N 115.539 0.3 1 799 76 76 PHE H H 9.778 0.020 1 800 76 76 PHE HA H 4.911 0.020 1 801 76 76 PHE HB2 H 3.337 0.020 2 802 76 76 PHE HB3 H 2.732 0.020 2 803 76 76 PHE HD1 H 6.744 0.020 1 804 76 76 PHE HD2 H 6.744 0.020 1 805 76 76 PHE HE1 H 6.358 0.020 1 806 76 76 PHE HE2 H 6.358 0.020 1 807 76 76 PHE HZ H 5.909 0.020 1 808 76 76 PHE C C 172.990 0.3 1 809 76 76 PHE CA C 56.338 0.3 1 810 76 76 PHE CB C 39.413 0.3 1 811 76 76 PHE CD1 C 130.944 0.3 1 812 76 76 PHE CE1 C 128.490 0.3 1 813 76 76 PHE CZ C 131.019 0.3 1 814 76 76 PHE N N 126.933 0.3 1 815 77 77 VAL H H 9.592 0.020 1 816 77 77 VAL HA H 4.396 0.020 1 817 77 77 VAL HB H 1.816 0.020 1 818 77 77 VAL HG1 H 0.783 0.020 1 819 77 77 VAL HG2 H 0.729 0.020 1 820 77 77 VAL C C 172.770 0.3 1 821 77 77 VAL CA C 62.023 0.3 1 822 77 77 VAL CB C 32.614 0.3 1 823 77 77 VAL CG1 C 20.923 0.3 1 824 77 77 VAL CG2 C 19.825 0.3 1 825 77 77 VAL N N 124.892 0.3 1 826 78 78 PHE H H 8.815 0.020 1 827 78 78 PHE HA H 4.555 0.020 1 828 78 78 PHE HB2 H 3.091 0.020 2 829 78 78 PHE HB3 H 2.504 0.020 2 830 78 78 PHE HD1 H 7.234 0.020 3 831 78 78 PHE HD2 H 7.179 0.020 3 832 78 78 PHE HE1 H 7.055 0.020 1 833 78 78 PHE HE2 H 7.055 0.020 1 834 78 78 PHE HZ H 5.673 0.020 1 835 78 78 PHE C C 173.523 0.3 1 836 78 78 PHE CA C 56.688 0.3 1 837 78 78 PHE CB C 37.752 0.3 1 838 78 78 PHE CD1 C 130.804 0.3 1 839 78 78 PHE CE1 C 127.867 0.3 1 840 78 78 PHE CZ C 130.621 0.3 1 841 78 78 PHE N N 127.313 0.3 1 842 79 79 LEU H H 9.549 0.020 1 843 79 79 LEU HA H 5.198 0.020 1 844 79 79 LEU HB2 H 1.961 0.020 2 845 79 79 LEU HB3 H 1.158 0.020 2 846 79 79 LEU HG H 1.496 0.020 1 847 79 79 LEU HD1 H 0.804 0.020 1 848 79 79 LEU HD2 H 0.751 0.020 1 849 79 79 LEU C C 174.726 0.3 1 850 79 79 LEU CA C 52.492 0.3 1 851 79 79 LEU CB C 45.105 0.3 1 852 79 79 LEU CG C 26.219 0.3 1 853 79 79 LEU CD1 C 25.697 0.3 1 854 79 79 LEU CD2 C 22.729 0.3 1 855 79 79 LEU N N 125.114 0.3 1 856 80 80 ARG H H 9.114 0.020 1 857 80 80 ARG HA H 4.717 0.020 1 858 80 80 ARG HB2 H 1.897 0.020 2 859 80 80 ARG HB3 H 1.611 0.020 2 860 80 80 ARG HG2 H 1.668 0.020 2 861 80 80 ARG HG3 H 1.482 0.020 2 862 80 80 ARG HD2 H 3.275 0.020 1 863 80 80 ARG HD3 H 3.275 0.020 1 864 80 80 ARG C C 175.807 0.3 1 865 80 80 ARG CA C 54.262 0.3 1 866 80 80 ARG CB C 32.139 0.3 1 867 80 80 ARG CG C 26.505 0.3 1 868 80 80 ARG CD C 42.631 0.3 1 869 80 80 ARG N N 121.565 0.3 1 870 81 81 ASP H H 9.053 0.020 1 871 81 81 ASP HA H 4.722 0.020 1 872 81 81 ASP HB2 H 2.975 0.020 2 873 81 81 ASP HB3 H 2.874 0.020 2 874 81 81 ASP C C 175.930 0.3 1 875 81 81 ASP CA C 55.267 0.3 1 876 81 81 ASP CB C 39.096 0.3 1 877 81 81 ASP CG C 181.378 0.3 1 878 81 81 ASP N N 128.059 0.3 1 879 82 82 GLY H H 8.119 0.020 1 880 82 82 GLY HA2 H 4.444 0.020 2 881 82 82 GLY HA3 H 3.843 0.020 2 882 82 82 GLY C C 173.116 0.3 1 883 82 82 GLY CA C 45.507 0.3 1 884 82 82 GLY N N 102.227 0.3 1 885 83 83 ARG H H 7.741 0.020 1 886 83 83 ARG HA H 4.709 0.020 1 887 83 83 ARG HB2 H 1.888 0.020 2 888 83 83 ARG HB3 H 1.833 0.020 2 889 83 83 ARG HG2 H 1.691 0.020 2 890 83 83 ARG HG3 H 1.605 0.020 2 891 83 83 ARG HD2 H 3.271 0.020 1 892 83 83 ARG HD3 H 3.271 0.020 1 893 83 83 ARG C C 175.314 0.3 1 894 83 83 ARG CA C 53.643 0.3 1 895 83 83 ARG CB C 31.744 0.3 1 896 83 83 ARG CG C 26.575 0.3 1 897 83 83 ARG CD C 42.896 0.3 1 898 83 83 ARG N N 120.065 0.3 1 899 84 84 GLU H H 9.005 0.020 1 900 84 84 GLU HA H 4.550 0.020 1 901 84 84 GLU HB2 H 2.090 0.020 2 902 84 84 GLU HB3 H 1.991 0.020 2 903 84 84 GLU HG2 H 2.395 0.020 1 904 84 84 GLU HG3 H 2.395 0.020 1 905 84 84 GLU C C 176.633 0.3 1 906 84 84 GLU CA C 57.043 0.3 1 907 84 84 GLU CB C 28.819 0.3 1 908 84 84 GLU CG C 35.603 0.3 1 909 84 84 GLU CD C 183.322 0.3 1 910 84 84 GLU N N 126.182 0.3 1 911 85 85 VAL H H 9.317 0.020 1 912 85 85 VAL HA H 4.536 0.020 1 913 85 85 VAL HB H 2.192 0.020 1 914 85 85 VAL HG1 H 0.976 0.020 1 915 85 85 VAL HG2 H 0.863 0.020 1 916 85 85 VAL C C 174.858 0.3 1 917 85 85 VAL CA C 60.917 0.3 1 918 85 85 VAL CB C 32.930 0.3 1 919 85 85 VAL CG1 C 21.016 0.3 1 920 85 85 VAL CG2 C 19.244 0.3 1 921 85 85 VAL N N 123.116 0.3 1 922 86 86 ALA H H 7.968 0.020 1 923 86 86 ALA HA H 4.684 0.020 1 924 86 86 ALA HB H 1.176 0.020 1 925 86 86 ALA C C 174.371 0.3 1 926 86 86 ALA CA C 51.535 0.3 1 927 86 86 ALA CB C 20.360 0.3 1 928 86 86 ALA N N 120.974 0.3 1 929 87 87 ARG H H 8.531 0.020 1 930 87 87 ARG HA H 5.686 0.020 1 931 87 87 ARG HB2 H 2.357 0.020 2 932 87 87 ARG HB3 H 1.840 0.020 2 933 87 87 ARG HG2 H 1.584 0.020 2 934 87 87 ARG HG3 H 1.498 0.020 2 935 87 87 ARG HD2 H 3.180 0.020 1 936 87 87 ARG HD3 H 3.180 0.020 1 937 87 87 ARG C C 174.252 0.3 1 938 87 87 ARG CA C 55.224 0.3 1 939 87 87 ARG CB C 33.009 0.3 1 940 87 87 ARG CG C 26.610 0.3 1 941 87 87 ARG CD C 42.969 0.3 1 942 87 87 ARG N N 118.700 0.3 1 943 88 88 VAL H H 9.475 0.020 1 944 88 88 VAL HA H 4.578 0.020 1 945 88 88 VAL HB H 2.065 0.020 1 946 88 88 VAL HG1 H 0.986 0.020 1 947 88 88 VAL HG2 H 0.954 0.020 1 948 88 88 VAL C C 173.397 0.3 1 949 88 88 VAL CA C 60.442 0.3 1 950 88 88 VAL CB C 35.934 0.3 1 951 88 88 VAL CG1 C 22.436 0.3 1 952 88 88 VAL CG2 C 21.559 0.3 1 953 88 88 VAL N N 124.395 0.3 1 954 89 89 VAL H H 9.099 0.020 1 955 89 89 VAL HA H 4.925 0.020 1 956 89 89 VAL HB H 2.020 0.020 1 957 89 89 VAL HG1 H 1.108 0.020 1 958 89 89 VAL HG2 H 0.898 0.020 1 959 89 89 VAL C C 175.522 0.3 1 960 89 89 VAL CA C 60.126 0.3 1 961 89 89 VAL CB C 33.800 0.3 1 962 89 89 VAL CG1 C 20.618 0.3 1 963 89 89 VAL CG2 C 20.144 0.3 1 964 89 89 VAL N N 129.666 0.3 1 965 90 90 ARG H H 8.642 0.020 1 966 90 90 ARG HA H 4.075 0.020 1 967 90 90 ARG HB2 H 2.122 0.020 1 968 90 90 ARG HB3 H 2.122 0.020 1 969 90 90 ARG HG2 H 1.882 0.020 2 970 90 90 ARG HG3 H 1.558 0.020 2 971 90 90 ARG HD2 H 2.880 0.020 1 972 90 90 ARG HD3 H 2.880 0.020 1 973 90 90 ARG HE H 6.794 0.020 1 974 90 90 ARG C C 172.107 0.3 1 975 90 90 ARG CA C 57.438 0.3 1 976 90 90 ARG CB C 29.135 0.3 1 977 90 90 ARG CG C 27.651 0.3 1 978 90 90 ARG CD C 43.333 0.3 1 979 90 90 ARG N N 119.028 0.3 1 980 90 90 ARG NE N 82.854 0.3 1 981 91 91 PRO HA H 4.459 0.020 1 982 91 91 PRO HB2 H 1.948 0.020 1 983 91 91 PRO HB3 H 1.948 0.020 1 984 91 91 PRO HG2 H 2.065 0.020 2 985 91 91 PRO HG3 H 2.112 0.020 2 986 91 91 PRO HD2 H 3.790 0.020 2 987 91 91 PRO HD3 H 3.697 0.020 2 988 91 91 PRO C C 177.274 0.3 1 989 91 91 PRO CA C 62.293 0.3 1 990 91 91 PRO CB C 31.112 0.3 1 991 91 91 PRO CG C 26.797 0.3 1 992 91 91 PRO CD C 49.748 0.3 1 993 92 92 GLY H H 9.065 0.020 1 994 92 92 GLY HA2 H 4.272 0.020 2 995 92 92 GLY HA3 H 3.815 0.020 2 996 92 92 GLY C C 173.234 0.3 1 997 92 92 GLY CA C 44.235 0.3 1 998 92 92 GLY N N 107.351 0.3 1 999 93 93 SER H H 7.452 0.020 1 1000 93 93 SER HA H 4.670 0.020 1 1001 93 93 SER HB2 H 4.035 0.020 1 1002 93 93 SER HB3 H 4.035 0.020 1 1003 93 93 SER C C 173.133 0.3 1 1004 93 93 SER CA C 56.015 0.3 1 1005 93 93 SER CB C 64.869 0.3 1 1006 93 93 SER N N 110.040 0.3 1 1007 94 94 ALA H H 9.393 0.020 1 1008 94 94 ALA HA H 3.987 0.020 1 1009 94 94 ALA HB H 1.477 0.020 1 1010 94 94 ALA C C 179.579 0.3 1 1011 94 94 ALA CA C 54.829 0.3 1 1012 94 94 ALA CB C 17.118 0.3 1 1013 94 94 ALA N N 123.909 0.3 1 1014 95 95 SER H H 8.418 0.020 1 1015 95 95 SER HA H 4.277 0.020 1 1016 95 95 SER HB2 H 3.986 0.020 1 1017 95 95 SER HB3 H 3.986 0.020 1 1018 95 95 SER C C 176.000 0.3 1 1019 95 95 SER CA C 60.996 0.3 1 1020 95 95 SER CB C 61.707 0.3 1 1021 95 95 SER N N 112.901 0.3 1 1022 96 96 VAL H H 7.125 0.020 1 1023 96 96 VAL HA H 4.036 0.020 1 1024 96 96 VAL HB H 2.191 0.020 1 1025 96 96 VAL HG1 H 1.203 0.020 1 1026 96 96 VAL HG2 H 1.162 0.020 1 1027 96 96 VAL C C 178.599 0.3 1 1028 96 96 VAL CA C 64.553 0.3 1 1029 96 96 VAL CB C 31.112 0.3 1 1030 96 96 VAL CG1 C 21.345 0.3 1 1031 96 96 VAL CG2 C 20.599 0.3 1 1032 96 96 VAL N N 117.982 0.3 1 1033 97 97 LEU H H 6.887 0.020 1 1034 97 97 LEU HA H 4.136 0.020 1 1035 97 97 LEU HB2 H 2.200 0.020 2 1036 97 97 LEU HB3 H 1.312 0.020 2 1037 97 97 LEU HG H 0.964 0.020 1 1038 97 97 LEU HD1 H 0.628 0.020 1 1039 97 97 LEU HD2 H 0.350 0.020 1 1040 97 97 LEU C C 177.388 0.3 1 1041 97 97 LEU CA C 56.885 0.3 1 1042 97 97 LEU CB C 42.733 0.3 1 1043 97 97 LEU CG C 26.495 0.3 1 1044 97 97 LEU CD1 C 24.662 0.3 1 1045 97 97 LEU CD2 C 21.770 0.3 1 1046 97 97 LEU N N 118.997 0.3 1 1047 98 98 GLU H H 8.733 0.020 1 1048 98 98 GLU HA H 3.811 0.020 1 1049 98 98 GLU HB2 H 2.197 0.020 1 1050 98 98 GLU HB3 H 2.197 0.020 1 1051 98 98 GLU HG2 H 2.433 0.020 2 1052 98 98 GLU HG3 H 2.327 0.020 2 1053 98 98 GLU C C 177.124 0.3 1 1054 98 98 GLU CA C 59.889 0.3 1 1055 98 98 GLU CB C 28.977 0.3 1 1056 98 98 GLU CG C 35.804 0.3 1 1057 98 98 GLU CD C 183.170 0.3 1 1058 98 98 GLU N N 121.595 0.3 1 1059 99 99 GLU H H 7.887 0.020 1 1060 99 99 GLU HA H 3.928 0.020 1 1061 99 99 GLU HB2 H 2.014 0.020 2 1062 99 99 GLU HB3 H 1.953 0.020 2 1063 99 99 GLU HG2 H 2.421 0.020 2 1064 99 99 GLU HG3 H 2.192 0.020 2 1065 99 99 GLU C C 177.994 0.3 1 1066 99 99 GLU CA C 58.703 0.3 1 1067 99 99 GLU CB C 29.056 0.3 1 1068 99 99 GLU CG C 35.709 0.3 1 1069 99 99 GLU CD C 183.157 0.3 1 1070 99 99 GLU N N 115.930 0.3 1 1071 100 100 ALA H H 6.698 0.020 1 1072 100 100 ALA HA H 3.587 0.020 1 1073 100 100 ALA HB H 0.201 0.020 1 1074 100 100 ALA C C 178.380 0.3 1 1075 100 100 ALA CA C 54.039 0.3 1 1076 100 100 ALA CB C 17.514 0.3 1 1077 100 100 ALA N N 121.857 0.3 1 1078 101 101 PHE H H 8.050 0.020 1 1079 101 101 PHE HA H 3.459 0.020 1 1080 101 101 PHE HB2 H 2.400 0.020 2 1081 101 101 PHE HB3 H 1.340 0.020 2 1082 101 101 PHE HD1 H 6.822 0.020 1 1083 101 101 PHE HD2 H 6.822 0.020 1 1084 101 101 PHE HE1 H 6.556 0.020 1 1085 101 101 PHE HE2 H 6.556 0.020 1 1086 101 101 PHE HZ H 5.654 0.020 1 1087 101 101 PHE C C 178.100 0.3 1 1088 101 101 PHE CA C 62.688 0.3 1 1089 101 101 PHE CB C 37.120 0.3 1 1090 101 101 PHE CD1 C 131.972 0.3 1 1091 101 101 PHE CE1 C 128.979 0.3 1 1092 101 101 PHE CZ C 128.632 0.3 1 1093 101 101 PHE N N 117.992 0.3 1 1094 102 102 GLU H H 8.326 0.020 1 1095 102 102 GLU HA H 3.941 0.020 1 1096 102 102 GLU HB2 H 2.017 0.020 2 1097 102 102 GLU HB3 H 1.958 0.020 2 1098 102 102 GLU HG2 H 2.227 0.020 2 1099 102 102 GLU HG3 H 2.184 0.020 2 1100 102 102 GLU C C 179.426 0.3 1 1101 102 102 GLU CA C 58.747 0.3 1 1102 102 102 GLU CB C 28.721 0.3 1 1103 102 102 GLU CG C 35.705 0.3 1 1104 102 102 GLU CD C 183.742 0.3 1 1105 102 102 GLU N N 117.094 0.3 1 1106 103 103 SER H H 7.679 0.020 1 1107 103 103 SER HA H 4.162 0.020 1 1108 103 103 SER HB2 H 3.760 0.020 2 1109 103 103 SER HB3 H 3.724 0.020 2 1110 103 103 SER C C 175.148 0.3 1 1111 103 103 SER CA C 60.838 0.3 1 1112 103 103 SER CB C 62.261 0.3 1 1113 103 103 SER N N 115.465 0.3 1 1114 104 104 LEU H H 7.808 0.020 1 1115 104 104 LEU HA H 4.150 0.020 1 1116 104 104 LEU HB2 H 2.122 0.020 2 1117 104 104 LEU HB3 H 1.477 0.020 2 1118 104 104 LEU HG H 1.498 0.020 1 1119 104 104 LEU HD1 H 0.963 0.020 1 1120 104 104 LEU HD2 H 0.854 0.020 1 1121 104 104 LEU C C 177.521 0.3 1 1122 104 104 LEU CA C 57.201 0.3 1 1123 104 104 LEU CB C 41.593 0.3 1 1124 104 104 LEU CG C 26.217 0.3 1 1125 104 104 LEU CD1 C 23.949 0.3 1 1126 104 104 LEU CD2 C 22.151 0.3 1 1127 104 104 LEU N N 120.636 0.3 1 1128 105 105 VAL H H 8.133 0.020 1 1129 105 105 VAL HA H 4.300 0.020 1 1130 105 105 VAL HB H 2.494 0.020 1 1131 105 105 VAL HG1 H 1.039 0.020 1 1132 105 105 VAL HG2 H 1.113 0.020 1 1133 105 105 VAL C C 176.702 0.3 1 1134 105 105 VAL CA C 62.182 0.3 1 1135 105 105 VAL CB C 31.823 0.3 1 1136 105 105 VAL CG1 C 21.231 0.3 1 1137 105 105 VAL CG2 C 19.215 0.3 1 1138 105 105 VAL N N 110.821 0.3 1 1139 106 106 GLY H H 8.072 0.020 1 1140 106 106 GLY HA2 H 4.088 0.020 1 1141 106 106 GLY HA3 H 4.088 0.020 1 1142 106 106 GLY C C 173.637 0.3 1 1143 106 106 GLY CA C 44.947 0.3 1 1144 106 106 GLY N N 110.527 0.3 1 1145 107 107 GLU H H 8.413 0.020 1 1146 107 107 GLU HA H 4.302 0.020 1 1147 107 107 GLU HB2 H 2.105 0.020 2 1148 107 107 GLU HB3 H 1.998 0.020 2 1149 107 107 GLU HG2 H 2.316 0.020 1 1150 107 107 GLU HG3 H 2.316 0.020 1 1151 107 107 GLU C C 176.826 0.3 1 1152 107 107 GLU CA C 56.252 0.3 1 1153 107 107 GLU CB C 29.371 0.3 1 1154 107 107 GLU CG C 35.569 0.3 1 1155 107 107 GLU CD C 184.480 0.3 1 1156 107 107 GLU N N 120.059 0.3 1 1157 108 108 GLY H H 8.626 0.020 1 1158 108 108 GLY HA2 H 3.931 0.020 1 1159 108 108 GLY HA3 H 3.931 0.020 1 1160 108 108 GLY C C 173.865 0.3 1 1161 108 108 GLY CA C 44.634 0.3 1 1162 108 108 GLY N N 109.286 0.3 1 1163 109 109 HIS H H 8.184 0.020 1 1164 109 109 HIS HA H 4.578 0.020 1 1165 109 109 HIS HB2 H 3.088 0.020 2 1166 109 109 HIS HB3 H 3.018 0.020 2 1167 109 109 HIS HD2 H 7.083 0.020 1 1168 109 109 HIS C C 173.585 0.3 1 1169 109 109 HIS CA C 55.483 0.3 1 1170 109 109 HIS CB C 29.783 0.3 1 1171 109 109 HIS N N 118.701 0.3 1 1172 110 110 HIS H H 8.141 0.020 1 1173 110 110 HIS HA H 4.460 0.020 1 1174 110 110 HIS HB2 H 3.238 0.020 2 1175 110 110 HIS HB3 H 3.088 0.020 2 1176 110 110 HIS HD2 H 6.984 0.020 1 1177 110 110 HIS C C 178.966 0.3 1 1178 110 110 HIS CA C 56.626 0.3 1 1179 110 110 HIS CB C 29.714 0.3 1 1180 110 110 HIS N N 125.473 0.3 1 stop_ save_