data_19419 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of C-ala domain from Bizionia argentinensis ; _BMRB_accession_number 19419 _BMRB_flat_file_name bmr19419.str _Entry_type original _Submission_date 2013-08-09 _Accession_date 2013-08-09 _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 Smal Clara . . 2 Zanzoni Serena . . 3 D'Onofrio Mariapina . . 4 Assfalg Michael . . 5 Cicero Daniel . . 6 Molinari Henriette . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 718 "13C chemical shifts" 530 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-30 update BMRB 'update entry citation' 2014-02-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N and (13)C chemical shift assignments of the C-Ala domain of the alanyl-tRNA synthetase of the psychrophilic bacterium Bizionia argentinensis sp. nov.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24258519 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smal Clara . . 2 Zanzoni Serena . . 3 D'Onofrio Mariapina . . 4 Molinari Henriette . . 5 Cicero Daniel O. . 6 Assfalg Michael . . stop_ _Journal_abbreviation 'Biomol NMR Assign' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 415 _Page_last 418 _Year 2014 _Details . loop_ _Keyword 'alanyl-tRNA synthetase' 'Bizionia Argentinensis' 'C-Ala domain' 'Psychrophilic Bacteria' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-Ala domain of alanyl-tRNA synthetase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-Ala domain' $C-ala_domain 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_C-ala_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-ala_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MKAKNLKGELKNEITEINGI HFLAKKVDLDAGGIKDLCFE LGSQYDNLFLLFGAENDGKA LLSCYVSKELVERKGLNAGQ IVRELGKFIQGGGGGQPFFA TAGGKNPAGIAEALEAAKKY LV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ALA 4 LYS 5 ASN 6 LEU 7 LYS 8 GLY 9 GLU 10 LEU 11 LYS 12 ASN 13 GLU 14 ILE 15 THR 16 GLU 17 ILE 18 ASN 19 GLY 20 ILE 21 HIS 22 PHE 23 LEU 24 ALA 25 LYS 26 LYS 27 VAL 28 ASP 29 LEU 30 ASP 31 ALA 32 GLY 33 GLY 34 ILE 35 LYS 36 ASP 37 LEU 38 CYS 39 PHE 40 GLU 41 LEU 42 GLY 43 SER 44 GLN 45 TYR 46 ASP 47 ASN 48 LEU 49 PHE 50 LEU 51 LEU 52 PHE 53 GLY 54 ALA 55 GLU 56 ASN 57 ASP 58 GLY 59 LYS 60 ALA 61 LEU 62 LEU 63 SER 64 CYS 65 TYR 66 VAL 67 SER 68 LYS 69 GLU 70 LEU 71 VAL 72 GLU 73 ARG 74 LYS 75 GLY 76 LEU 77 ASN 78 ALA 79 GLY 80 GLN 81 ILE 82 VAL 83 ARG 84 GLU 85 LEU 86 GLY 87 LYS 88 PHE 89 ILE 90 GLN 91 GLY 92 GLY 93 GLY 94 GLY 95 GLY 96 GLN 97 PRO 98 PHE 99 PHE 100 ALA 101 THR 102 ALA 103 GLY 104 GLY 105 LYS 106 ASN 107 PRO 108 ALA 109 GLY 110 ILE 111 ALA 112 GLU 113 ALA 114 LEU 115 GLU 116 ALA 117 ALA 118 LYS 119 LYS 120 TYR 121 LEU 122 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 GB EGV44671 "alanyl-tRNA synthetase [Bizionia argentinensis JUB59]" 99.18 883 100.00 100.00 2.68e-72 REF WP_008634899 "alanine--tRNA ligase [Bizionia argentinensis]" 99.18 883 100.00 100.00 2.68e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C-ala_domain 'Bizionia argentinensis' 456455 Bacteria . Bizionia argentinensis 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 $C-ala_domain 'recombinant technology' . Escherichia coli . pDEST-527 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 $C-ala_domain 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-ala_domain 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-ala_domain 0.5 mM '[U-99% 15N]' 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-ala_domain 0.5 mM 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with Cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 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' 0.1 . M pH 6.6 . 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 TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 external direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C-Ala domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 176.3150 0.4 1 2 2 2 LYS H H 8.5490 0.03 1 3 2 2 LYS HA H 4.2770 0.03 1 4 2 2 LYS HB2 H 1.8110 0.03 2 5 2 2 LYS HB3 H 1.7650 0.03 2 6 2 2 LYS HG2 H 1.4680 0.03 2 7 2 2 LYS HG3 H 1.4290 0.03 2 8 2 2 LYS HE2 H 2.9870 0.03 2 9 2 2 LYS HE3 H 2.9870 0.03 2 10 2 2 LYS C C 176.7250 0.4 1 11 2 2 LYS CA C 56.6990 0.4 1 12 2 2 LYS CB C 32.9250 0.4 1 13 2 2 LYS CG C 24.7660 0.4 1 14 2 2 LYS N N 123.1460 0.4 1 15 3 3 ALA H H 8.4720 0.03 1 16 3 3 ALA HA H 4.2050 0.03 1 17 3 3 ALA HB H 1.3880 0.03 1 18 3 3 ALA C C 178.0720 0.4 1 19 3 3 ALA CA C 53.0180 0.4 1 20 3 3 ALA CB C 19.1150 0.4 1 21 3 3 ALA N N 125.4240 0.4 1 22 4 4 LYS H H 8.3420 0.03 1 23 4 4 LYS HA H 4.1560 0.03 1 24 4 4 LYS HB2 H 1.7810 0.03 2 25 4 4 LYS HB3 H 1.7810 0.03 2 26 4 4 LYS HD2 H 1.6800 0.03 2 27 4 4 LYS HD3 H 1.6820 0.03 2 28 4 4 LYS HE2 H 3.0500 0.03 2 29 4 4 LYS HE3 H 3.0500 0.03 2 30 4 4 LYS C C 176.9520 0.4 1 31 4 4 LYS CA C 57.2970 0.4 1 32 4 4 LYS CB C 32.9300 0.4 1 33 4 4 LYS CD C 29.4570 0.4 1 34 4 4 LYS CE C 42.0750 0.4 1 35 4 4 LYS N N 120.1770 0.4 1 36 5 5 ASN H H 8.4410 0.03 1 37 5 5 ASN HA H 4.7270 0.03 1 38 5 5 ASN HB2 H 2.9640 0.03 2 39 5 5 ASN HB3 H 2.7620 0.03 2 40 5 5 ASN HD21 H 7.7230 0.03 2 41 5 5 ASN HD22 H 6.9900 0.03 2 42 5 5 ASN C C 175.6810 0.4 1 43 5 5 ASN CA C 53.1330 0.4 1 44 5 5 ASN CB C 38.4910 0.4 1 45 5 5 ASN N N 119.2250 0.4 1 46 5 5 ASN ND2 N 112.5390 0.4 1 47 6 6 LEU H H 8.1890 0.03 1 48 6 6 LEU HA H 4.1530 0.03 1 49 6 6 LEU HB2 H 1.6240 0.03 2 50 6 6 LEU HB3 H 1.6080 0.03 2 51 6 6 LEU HG H 1.5280 0.03 1 52 6 6 LEU HD1 H 0.8530 0.03 2 53 6 6 LEU HD2 H 0.8410 0.03 2 54 6 6 LEU C C 178.1020 0.4 1 55 6 6 LEU CA C 57.3300 0.4 1 56 6 6 LEU CB C 42.2820 0.4 1 57 6 6 LEU CG C 27.1280 0.4 1 58 6 6 LEU CD1 C 24.6560 0.4 2 59 6 6 LEU CD2 C 24.3740 0.4 2 60 6 6 LEU N N 123.2640 0.4 1 61 7 7 LYS H H 8.3630 0.03 1 62 7 7 LYS HA H 3.7710 0.03 1 63 7 7 LYS HB2 H 1.7720 0.03 2 64 7 7 LYS HB3 H 1.7720 0.03 2 65 7 7 LYS HG2 H 1.3880 0.03 2 66 7 7 LYS HG3 H 1.3240 0.03 2 67 7 7 LYS HD2 H 1.6020 0.03 2 68 7 7 LYS HD3 H 1.6020 0.03 2 69 7 7 LYS HE2 H 2.9330 0.03 2 70 7 7 LYS HE3 H 2.8740 0.03 2 71 7 7 LYS C C 177.7150 0.4 1 72 7 7 LYS CA C 60.1570 0.4 1 73 7 7 LYS CB C 31.8120 0.4 1 74 7 7 LYS CG C 25.0290 0.4 1 75 7 7 LYS CD C 29.4510 0.4 1 76 7 7 LYS CE C 42.0210 0.4 1 77 7 7 LYS N N 118.1620 0.4 1 78 8 8 GLY H H 7.9090 0.03 1 79 8 8 GLY HA2 H 3.8420 0.03 2 80 8 8 GLY HA3 H 3.8110 0.03 2 81 8 8 GLY C C 175.9220 0.4 1 82 8 8 GLY CA C 46.7560 0.4 1 83 8 8 GLY N N 105.7510 0.4 1 84 9 9 GLU H H 7.9270 0.03 1 85 9 9 GLU HA H 4.1670 0.03 1 86 9 9 GLU HB2 H 2.0940 0.03 2 87 9 9 GLU HB3 H 2.0940 0.03 2 88 9 9 GLU HG2 H 2.3540 0.03 2 89 9 9 GLU HG3 H 2.2390 0.03 2 90 9 9 GLU C C 179.2820 0.4 1 91 9 9 GLU CA C 58.3940 0.4 1 92 9 9 GLU CB C 29.9900 0.4 1 93 9 9 GLU CG C 36.2980 0.4 1 94 9 9 GLU N N 121.1030 0.4 1 95 10 10 LEU H H 8.3080 0.03 1 96 10 10 LEU HA H 4.0600 0.03 1 97 10 10 LEU HB2 H 1.8230 0.03 2 98 10 10 LEU HB3 H 1.3230 0.03 2 99 10 10 LEU HG H 1.9070 0.03 1 100 10 10 LEU HD1 H 0.8030 0.03 2 101 10 10 LEU HD2 H 0.8030 0.03 2 102 10 10 LEU C C 179.2650 0.4 1 103 10 10 LEU CA C 57.5120 0.4 1 104 10 10 LEU CB C 41.2190 0.4 1 105 10 10 LEU CG C 26.5780 0.4 1 106 10 10 LEU CD1 C 23.3250 0.4 2 107 10 10 LEU CD2 C 23.3250 0.4 2 108 10 10 LEU N N 118.8600 0.4 1 109 11 11 LYS H H 8.0030 0.03 1 110 11 11 LYS HA H 3.9010 0.03 1 111 11 11 LYS HB2 H 1.9120 0.03 2 112 11 11 LYS HB3 H 1.9120 0.03 2 113 11 11 LYS HG2 H 1.6000 0.03 2 114 11 11 LYS HG3 H 1.4960 0.03 2 115 11 11 LYS HD2 H 1.7340 0.03 2 116 11 11 LYS HD3 H 1.6710 0.03 2 117 11 11 LYS HE2 H 2.9700 0.03 2 118 11 11 LYS HE3 H 2.9710 0.03 2 119 11 11 LYS C C 178.4760 0.4 1 120 11 11 LYS CA C 59.6930 0.4 1 121 11 11 LYS CB C 31.9630 0.4 1 122 11 11 LYS CG C 25.1080 0.4 1 123 11 11 LYS CD C 29.4050 0.4 1 124 11 11 LYS CE C 42.1060 0.4 1 125 11 11 LYS N N 117.6370 0.4 1 126 12 12 ASN H H 7.4820 0.03 1 127 12 12 ASN HA H 4.6450 0.03 1 128 12 12 ASN HB2 H 2.9200 0.03 2 129 12 12 ASN HB3 H 2.9190 0.03 2 130 12 12 ASN HD21 H 7.7220 0.03 2 131 12 12 ASN HD22 H 6.9900 0.03 2 132 12 12 ASN C C 175.6960 0.4 1 133 12 12 ASN CA C 54.5900 0.4 1 134 12 12 ASN CB C 38.5160 0.4 1 135 12 12 ASN N N 114.3230 0.4 1 136 12 12 ASN ND2 N 112.6490 0.4 1 137 13 13 GLU H H 7.8100 0.03 1 138 13 13 GLU HA H 4.3200 0.03 1 139 13 13 GLU HB2 H 2.2190 0.03 2 140 13 13 GLU HB3 H 2.0270 0.03 2 141 13 13 GLU HG2 H 2.4150 0.03 2 142 13 13 GLU HG3 H 2.2100 0.03 2 143 13 13 GLU C C 176.5430 0.4 1 144 13 13 GLU CA C 56.6440 0.4 1 145 13 13 GLU CB C 31.2520 0.4 1 146 13 13 GLU CG C 36.8890 0.4 1 147 13 13 GLU N N 117.9310 0.4 1 148 14 14 ILE H H 7.1850 0.03 1 149 14 14 ILE HA H 3.8390 0.03 1 150 14 14 ILE HB H 1.7860 0.03 1 151 14 14 ILE HG12 H 1.9300 0.03 2 152 14 14 ILE HG13 H 1.9300 0.03 2 153 14 14 ILE HG2 H 0.6520 0.03 1 154 14 14 ILE HD1 H 0.6330 0.03 1 155 14 14 ILE C C 175.8620 0.4 1 156 14 14 ILE CA C 63.6300 0.4 1 157 14 14 ILE CB C 38.4180 0.4 1 158 14 14 ILE CG1 C 29.7320 0.4 1 159 14 14 ILE CG2 C 18.0690 0.4 1 160 14 14 ILE CD1 C 13.6770 0.4 1 161 14 14 ILE N N 122.0790 0.4 1 162 15 15 THR H H 8.3730 0.03 1 163 15 15 THR HA H 4.8620 0.03 1 164 15 15 THR HB H 4.1440 0.03 1 165 15 15 THR HG1 H 4.6430 0.03 1 166 15 15 THR HG2 H 1.3000 0.03 1 167 15 15 THR C C 172.2530 0.4 1 168 15 15 THR CA C 60.3770 0.4 1 169 15 15 THR CB C 71.8950 0.4 1 170 15 15 THR CG2 C 20.9530 0.4 1 171 15 15 THR N N 122.4880 0.4 1 172 16 16 GLU H H 8.6400 0.03 1 173 16 16 GLU HA H 4.9390 0.03 1 174 16 16 GLU HB2 H 1.9240 0.03 2 175 16 16 GLU HB3 H 1.4540 0.03 2 176 16 16 GLU HG2 H 1.5940 0.03 2 177 16 16 GLU HG3 H 1.4400 0.03 2 178 16 16 GLU C C 175.5300 0.4 1 179 16 16 GLU CA C 55.4720 0.4 1 180 16 16 GLU CB C 31.1760 0.4 1 181 16 16 GLU CG C 36.6760 0.4 1 182 16 16 GLU N N 124.8240 0.4 1 183 17 17 ILE H H 9.2350 0.03 1 184 17 17 ILE HA H 4.1690 0.03 1 185 17 17 ILE HB H 1.6110 0.03 1 186 17 17 ILE HG12 H 1.4310 0.03 2 187 17 17 ILE HG13 H 1.0080 0.03 2 188 17 17 ILE HG2 H 0.7420 0.03 1 189 17 17 ILE HD1 H 0.7080 0.03 1 190 17 17 ILE C C 175.0260 0.4 1 191 17 17 ILE CA C 60.4160 0.4 1 192 17 17 ILE CB C 40.7950 0.4 1 193 17 17 ILE CG1 C 27.3410 0.4 1 194 17 17 ILE CG2 C 17.1770 0.4 1 195 17 17 ILE CD1 C 13.7130 0.4 1 196 17 17 ILE N N 128.9980 0.4 1 197 18 18 ASN H H 9.1580 0.03 1 198 18 18 ASN HA H 4.2870 0.03 1 199 18 18 ASN HB2 H 3.1250 0.03 2 200 18 18 ASN HB3 H 2.6340 0.03 2 201 18 18 ASN HD21 H 7.6660 0.03 2 202 18 18 ASN HD22 H 6.7920 0.03 2 203 18 18 ASN C C 175.2280 0.4 1 204 18 18 ASN CA C 53.7090 0.4 1 205 18 18 ASN CB C 37.1210 0.4 1 206 18 18 ASN N N 124.8750 0.4 1 207 18 18 ASN ND2 N 112.4940 0.4 1 208 19 19 GLY H H 8.6130 0.03 1 209 19 19 GLY HA2 H 4.0150 0.03 2 210 19 19 GLY HA3 H 3.5660 0.03 2 211 19 19 GLY C C 174.1190 0.4 1 212 19 19 GLY CA C 45.5250 0.4 1 213 19 19 GLY N N 102.0130 0.4 1 214 20 20 ILE H H 7.9400 0.03 1 215 20 20 ILE HA H 4.3510 0.03 1 216 20 20 ILE HB H 2.0550 0.03 1 217 20 20 ILE HG12 H 1.6220 0.03 2 218 20 20 ILE HG13 H 0.9340 0.03 2 219 20 20 ILE HG2 H 0.9770 0.03 1 220 20 20 ILE HD1 H 0.9210 0.03 1 221 20 20 ILE C C 175.9890 0.4 1 222 20 20 ILE CA C 60.7840 0.4 1 223 20 20 ILE CB C 40.9330 0.4 1 224 20 20 ILE CG1 C 27.6620 0.4 1 225 20 20 ILE CG2 C 18.1970 0.4 1 226 20 20 ILE CD1 C 14.2930 0.4 1 227 20 20 ILE N N 122.9320 0.4 1 228 21 21 HIS H H 8.9510 0.03 1 229 21 21 HIS HA H 4.9220 0.03 1 230 21 21 HIS HB2 H 2.6980 0.03 2 231 21 21 HIS HB3 H 2.4850 0.03 2 232 21 21 HIS HD1 H 7.0400 0.03 1 233 21 21 HIS HD2 H 7.0620 0.03 1 234 21 21 HIS HE1 H 8.4350 0.03 1 235 21 21 HIS C C 172.7810 0.4 1 236 21 21 HIS CA C 58.3870 0.4 1 237 21 21 HIS CB C 29.1610 0.4 1 238 21 21 HIS CD2 C 121.2300 0.4 1 239 21 21 HIS CE1 C 137.7500 0.4 1 240 21 21 HIS N N 126.0600 0.4 1 241 22 22 PHE H H 9.2080 0.03 1 242 22 22 PHE HA H 5.9580 0.03 1 243 22 22 PHE HB2 H 2.9200 0.03 2 244 22 22 PHE HB3 H 2.7570 0.03 2 245 22 22 PHE HD1 H 6.9280 0.03 3 246 22 22 PHE HD2 H 6.9270 0.03 3 247 22 22 PHE HE1 H 6.8240 0.03 3 248 22 22 PHE HE2 H 6.8240 0.03 3 249 22 22 PHE C C 174.3920 0.4 1 250 22 22 PHE CA C 56.3390 0.4 1 251 22 22 PHE CB C 44.8670 0.4 1 252 22 22 PHE CD1 C 132.2790 0.4 3 253 22 22 PHE CD2 C 132.2790 0.4 3 254 22 22 PHE CE1 C 130.7360 0.4 3 255 22 22 PHE CE2 C 130.7360 0.4 3 256 22 22 PHE N N 126.5700 0.4 1 257 23 23 LEU H H 7.3890 0.03 1 258 23 23 LEU HA H 3.7510 0.03 1 259 23 23 LEU HB2 H 1.3500 0.03 2 260 23 23 LEU HB3 H 1.2860 0.03 2 261 23 23 LEU HG H 0.7600 0.03 1 262 23 23 LEU HD1 H 0.7740 0.03 2 263 23 23 LEU HD2 H 0.7740 0.03 2 264 23 23 LEU C C 171.2530 0.4 1 265 23 23 LEU CA C 55.2880 0.4 1 266 23 23 LEU CB C 45.8230 0.4 1 267 23 23 LEU CG C 27.1440 0.4 1 268 23 23 LEU CD1 C 23.9360 0.4 2 269 23 23 LEU CD2 C 23.9360 0.4 2 270 23 23 LEU N N 128.2600 0.4 1 271 24 24 ALA H H 7.8610 0.03 1 272 24 24 ALA HA H 5.5560 0.03 1 273 24 24 ALA HB H 1.1030 0.03 1 274 24 24 ALA C C 176.1270 0.4 1 275 24 24 ALA CA C 49.6330 0.4 1 276 24 24 ALA CB C 21.6180 0.4 1 277 24 24 ALA N N 127.8110 0.4 1 278 25 25 LYS H H 8.3650 0.03 1 279 25 25 LYS HA H 4.4850 0.03 1 280 25 25 LYS HB2 H 1.6840 0.03 2 281 25 25 LYS HB3 H 1.4900 0.03 2 282 25 25 LYS HG2 H 1.4830 0.03 2 283 25 25 LYS HG3 H 1.4470 0.03 2 284 25 25 LYS HD2 H 1.6730 0.03 2 285 25 25 LYS HD3 H 1.4900 0.03 2 286 25 25 LYS HE2 H 2.9670 0.03 2 287 25 25 LYS HE3 H 2.9670 0.03 2 288 25 25 LYS C C 173.8950 0.4 1 289 25 25 LYS CA C 55.1880 0.4 1 290 25 25 LYS CB C 38.2770 0.4 1 291 25 25 LYS CG C 24.9970 0.4 1 292 25 25 LYS CD C 29.4140 0.4 1 293 25 25 LYS CE C 41.9870 0.4 1 294 25 25 LYS N N 122.8520 0.4 1 295 26 26 LYS H H 8.8360 0.03 1 296 26 26 LYS HA H 5.1460 0.03 1 297 26 26 LYS HB2 H 1.8820 0.03 2 298 26 26 LYS HB3 H 1.4660 0.03 2 299 26 26 LYS HG2 H 1.3920 0.03 2 300 26 26 LYS HG3 H 1.2160 0.03 2 301 26 26 LYS HD2 H 1.6500 0.03 2 302 26 26 LYS HD3 H 1.6300 0.03 2 303 26 26 LYS HE2 H 2.9700 0.03 2 304 26 26 LYS HE3 H 2.9200 0.03 2 305 26 26 LYS C C 175.9210 0.4 1 306 26 26 LYS CA C 55.2100 0.4 1 307 26 26 LYS CB C 33.0380 0.4 1 308 26 26 LYS CG C 26.1700 0.4 1 309 26 26 LYS CD C 29.7500 0.4 1 310 26 26 LYS CE C 42.0170 0.4 1 311 26 26 LYS N N 127.9600 0.4 1 312 27 27 VAL H H 9.1120 0.03 1 313 27 27 VAL HA H 4.7070 0.03 1 314 27 27 VAL HB H 1.9010 0.03 1 315 27 27 VAL HG1 H 0.6990 0.03 2 316 27 27 VAL HG2 H 0.6460 0.03 2 317 27 27 VAL C C 174.6340 0.4 1 318 27 27 VAL CA C 58.8360 0.4 1 319 27 27 VAL CB C 35.8520 0.4 1 320 27 27 VAL CG1 C 21.8080 0.4 2 321 27 27 VAL CG2 C 19.0860 0.4 2 322 27 27 VAL N N 120.1950 0.4 1 323 28 28 ASP H H 8.6750 0.03 1 324 28 28 ASP HA H 4.9570 0.03 1 325 28 28 ASP HB2 H 2.7460 0.03 2 326 28 28 ASP HB3 H 2.5220 0.03 2 327 28 28 ASP C C 174.4860 0.4 1 328 28 28 ASP CA C 52.5560 0.4 1 329 28 28 ASP CB C 39.7660 0.4 1 330 28 28 ASP N N 123.2720 0.4 1 331 29 29 LEU H H 6.9290 0.03 1 332 29 29 LEU HA H 4.5050 0.03 1 333 29 29 LEU HB2 H 1.3950 0.03 2 334 29 29 LEU HB3 H 1.2180 0.03 2 335 29 29 LEU HG H 1.5480 0.03 1 336 29 29 LEU HD1 H 0.6750 0.03 2 337 29 29 LEU HD2 H 0.7550 0.03 2 338 29 29 LEU C C 174.3150 0.4 1 339 29 29 LEU CA C 53.3870 0.4 1 340 29 29 LEU CB C 47.2660 0.4 1 341 29 29 LEU CG C 27.0720 0.4 1 342 29 29 LEU CD1 C 24.8410 0.4 2 343 29 29 LEU CD2 C 24.4250 0.4 2 344 29 29 LEU N N 120.7350 0.4 1 345 30 30 ASP H H 7.7220 0.03 1 346 30 30 ASP HA H 4.5430 0.03 1 347 30 30 ASP HB2 H 2.9570 0.03 2 348 30 30 ASP HB3 H 2.6900 0.03 2 349 30 30 ASP C C 175.5180 0.4 1 350 30 30 ASP CA C 51.9710 0.4 1 351 30 30 ASP CB C 41.5930 0.4 1 352 30 30 ASP N N 117.6490 0.4 1 353 31 31 ALA H H 8.5870 0.03 1 354 31 31 ALA HA H 3.7740 0.03 1 355 31 31 ALA HB H 1.4420 0.03 1 356 31 31 ALA C C 180.8120 0.4 1 357 31 31 ALA CA C 56.1050 0.4 1 358 31 31 ALA CB C 18.6520 0.4 1 359 31 31 ALA N N 120.7750 0.4 1 360 32 32 GLY H H 8.6220 0.03 1 361 32 32 GLY HA2 H 3.8050 0.03 2 362 32 32 GLY HA3 H 3.8050 0.03 2 363 32 32 GLY C C 175.9530 0.4 1 364 32 32 GLY CA C 47.0190 0.4 1 365 32 32 GLY N N 106.9410 0.4 1 366 33 33 GLY H H 8.1800 0.03 1 367 33 33 GLY HA2 H 3.8610 0.03 2 368 33 33 GLY HA3 H 3.6370 0.03 2 369 33 33 GLY C C 177.1430 0.4 1 370 33 33 GLY CA C 47.0170 0.4 1 371 33 33 GLY N N 111.4450 0.4 1 372 34 34 ILE H H 8.4700 0.03 1 373 34 34 ILE HA H 3.3180 0.03 1 374 34 34 ILE HB H 1.7820 0.03 1 375 34 34 ILE HG12 H 1.6920 0.03 2 376 34 34 ILE HG13 H 0.3010 0.03 2 377 34 34 ILE HG2 H 0.9220 0.03 1 378 34 34 ILE HD1 H 0.5240 0.03 1 379 34 34 ILE C C 177.2980 0.4 1 380 34 34 ILE CA C 65.7270 0.4 1 381 34 34 ILE CB C 38.6660 0.4 1 382 34 34 ILE CG1 C 30.8200 0.4 1 383 34 34 ILE CG2 C 18.9520 0.4 1 384 34 34 ILE CD1 C 13.6640 0.4 1 385 34 34 ILE N N 123.1040 0.4 1 386 35 35 LYS H H 8.0600 0.03 1 387 35 35 LYS HA H 3.7660 0.03 1 388 35 35 LYS HB2 H 1.9720 0.03 2 389 35 35 LYS HB3 H 1.9610 0.03 2 390 35 35 LYS HG2 H 1.0290 0.03 2 391 35 35 LYS HG3 H 1.0100 0.03 2 392 35 35 LYS HD2 H 1.5320 0.03 2 393 35 35 LYS HD3 H 1.5330 0.03 2 394 35 35 LYS HE2 H 2.6520 0.03 2 395 35 35 LYS HE3 H 2.5100 0.03 2 396 35 35 LYS C C 177.9550 0.4 1 397 35 35 LYS CA C 61.0860 0.4 1 398 35 35 LYS CB C 31.5880 0.4 1 399 35 35 LYS CG C 24.4800 0.4 1 400 35 35 LYS CD C 29.6280 0.4 1 401 35 35 LYS CE C 41.9300 0.4 1 402 35 35 LYS N N 123.0930 0.4 1 403 36 36 ASP H H 8.0840 0.03 1 404 36 36 ASP HA H 4.2920 0.03 1 405 36 36 ASP HB2 H 2.6500 0.03 2 406 36 36 ASP HB3 H 2.6480 0.03 2 407 36 36 ASP C C 178.9080 0.4 1 408 36 36 ASP CA C 57.4360 0.4 1 409 36 36 ASP CB C 40.0430 0.4 1 410 36 36 ASP N N 117.6940 0.4 1 411 37 37 LEU H H 7.8830 0.03 1 412 37 37 LEU HA H 4.0540 0.03 1 413 37 37 LEU HB2 H 1.7820 0.03 2 414 37 37 LEU HB3 H 1.4550 0.03 2 415 37 37 LEU HG H 1.4310 0.03 1 416 37 37 LEU HD1 H 0.3390 0.03 2 417 37 37 LEU HD2 H 0.7270 0.03 2 418 37 37 LEU C C 178.5400 0.4 1 419 37 37 LEU CA C 58.0110 0.4 1 420 37 37 LEU CB C 39.8920 0.4 1 421 37 37 LEU CG C 26.7120 0.4 1 422 37 37 LEU CD1 C 25.8650 0.4 2 423 37 37 LEU CD2 C 23.2870 0.4 2 424 37 37 LEU N N 121.4460 0.4 1 425 38 38 CYS H H 8.4060 0.03 1 426 38 38 CYS HA H 3.7540 0.03 1 427 38 38 CYS HB2 H 3.3150 0.03 2 428 38 38 CYS HB3 H 2.2750 0.03 2 429 38 38 CYS HG H 1.8340 0.03 1 430 38 38 CYS C C 176.0520 0.4 1 431 38 38 CYS CA C 64.1750 0.4 1 432 38 38 CYS CB C 26.6420 0.4 1 433 38 38 CYS N N 116.3640 0.4 1 434 39 39 PHE H H 7.8700 0.03 1 435 39 39 PHE HA H 3.7570 0.03 1 436 39 39 PHE HB2 H 3.0430 0.03 2 437 39 39 PHE HB3 H 2.9490 0.03 2 438 39 39 PHE HD1 H 7.4730 0.03 3 439 39 39 PHE HD2 H 7.4740 0.03 3 440 39 39 PHE HE1 H 6.9680 0.03 3 441 39 39 PHE HE2 H 6.9680 0.03 3 442 39 39 PHE C C 178.9800 0.4 1 443 39 39 PHE CA C 61.4370 0.4 1 444 39 39 PHE CB C 38.1260 0.4 1 445 39 39 PHE CD1 C 131.8190 0.4 3 446 39 39 PHE CD2 C 131.8190 0.4 3 447 39 39 PHE CE1 C 130.9470 0.4 3 448 39 39 PHE CE2 C 130.9470 0.4 3 449 39 39 PHE N N 115.7200 0.4 1 450 40 40 GLU H H 8.3780 0.03 1 451 40 40 GLU HA H 4.1280 0.03 1 452 40 40 GLU HB2 H 2.1520 0.03 2 453 40 40 GLU HB3 H 1.9720 0.03 2 454 40 40 GLU HG2 H 2.3040 0.03 2 455 40 40 GLU HG3 H 2.0940 0.03 2 456 40 40 GLU C C 180.6980 0.4 1 457 40 40 GLU CA C 59.7940 0.4 1 458 40 40 GLU CB C 29.6120 0.4 1 459 40 40 GLU CG C 36.1970 0.4 1 460 40 40 GLU N N 122.3670 0.4 1 461 41 41 LEU H H 8.5600 0.03 1 462 41 41 LEU HA H 4.0950 0.03 1 463 41 41 LEU HB2 H 1.8410 0.03 2 464 41 41 LEU HB3 H 1.1830 0.03 2 465 41 41 LEU HG H 0.8690 0.03 1 466 41 41 LEU HD1 H 0.8840 0.03 2 467 41 41 LEU HD2 H 0.8830 0.03 2 468 41 41 LEU C C 179.6200 0.4 1 469 41 41 LEU CA C 58.1790 0.4 1 470 41 41 LEU CB C 41.7780 0.4 1 471 41 41 LEU CG C 26.1730 0.4 1 472 41 41 LEU CD1 C 22.9040 0.4 2 473 41 41 LEU CD2 C 22.9190 0.4 2 474 41 41 LEU N N 121.4860 0.4 1 475 42 42 GLY H H 8.3930 0.03 1 476 42 42 GLY HA2 H 3.8400 0.03 2 477 42 42 GLY HA3 H 3.5690 0.03 2 478 42 42 GLY C C 174.9020 0.4 1 479 42 42 GLY CA C 47.0280 0.4 1 480 42 42 GLY N N 105.8840 0.4 1 481 43 43 SER H H 7.4350 0.03 1 482 43 43 SER HA H 4.4820 0.03 1 483 43 43 SER HB2 H 4.0710 0.03 2 484 43 43 SER HB3 H 4.0700 0.03 2 485 43 43 SER C C 174.7050 0.4 1 486 43 43 SER CA C 60.2530 0.4 1 487 43 43 SER CB C 63.7660 0.4 1 488 43 43 SER N N 114.0200 0.4 1 489 44 44 GLN H H 7.6800 0.03 1 490 44 44 GLN HA H 4.2970 0.03 1 491 44 44 GLN HB2 H 1.9500 0.03 2 492 44 44 GLN HB3 H 1.8380 0.03 2 493 44 44 GLN HG2 H 2.2560 0.03 2 494 44 44 GLN HG3 H 2.1370 0.03 2 495 44 44 GLN HE21 H 7.1790 0.03 2 496 44 44 GLN HE22 H 6.8250 0.03 2 497 44 44 GLN C C 174.5280 0.4 1 498 44 44 GLN CA C 55.7050 0.4 1 499 44 44 GLN CB C 30.4110 0.4 1 500 44 44 GLN CG C 34.1000 0.4 1 501 44 44 GLN N N 118.7100 0.4 1 502 44 44 GLN NE2 N 110.7000 0.4 1 503 45 45 TYR H H 7.4680 0.03 1 504 45 45 TYR HA H 4.7870 0.03 1 505 45 45 TYR HB2 H 2.9800 0.03 2 506 45 45 TYR HB3 H 2.6150 0.03 2 507 45 45 TYR HD1 H 6.9590 0.03 3 508 45 45 TYR HD2 H 6.9590 0.03 3 509 45 45 TYR HE1 H 6.3370 0.03 3 510 45 45 TYR HE2 H 6.3380 0.03 3 511 45 45 TYR C C 174.5430 0.4 1 512 45 45 TYR CA C 57.13 0.4 1 513 45 45 TYR CB C 44.7400 0.4 1 514 45 45 TYR CD1 C 133.5790 0.4 3 515 45 45 TYR CD2 C 133.5790 0.4 3 516 45 45 TYR CE1 C 117.3950 0.4 3 517 45 45 TYR CE2 C 117.3950 0.4 3 518 45 45 TYR N N 116.3310 0.4 1 519 46 46 ASP H H 8.5330 0.03 1 520 46 46 ASP HA H 4.9200 0.03 1 521 46 46 ASP HB2 H 2.8120 0.03 2 522 46 46 ASP HB3 H 2.6820 0.03 2 523 46 46 ASP C C 176.4900 0.4 1 524 46 46 ASP CA C 53.1850 0.4 1 525 46 46 ASP CB C 42.0850 0.4 1 526 46 46 ASP N N 117.5630 0.4 1 527 47 47 ASN H H 8.5770 0.03 1 528 47 47 ASN HA H 4.6510 0.03 1 529 47 47 ASN HB2 H 3.0870 0.03 2 530 47 47 ASN HB3 H 2.9140 0.03 2 531 47 47 ASN HD21 H 7.7240 0.03 2 532 47 47 ASN HD22 H 6.9900 0.03 2 533 47 47 ASN C C 173.1420 0.4 1 534 47 47 ASN CA C 52.9610 0.4 1 535 47 47 ASN CB C 38.2590 0.4 1 536 47 47 ASN N N 118.7370 0.4 1 537 47 47 ASN ND2 N 112.5350 0.4 1 538 48 48 LEU H H 9.0130 0.03 1 539 48 48 LEU HA H 5.0210 0.03 1 540 48 48 LEU HB2 H 2.0610 0.03 2 541 48 48 LEU HB3 H 1.2380 0.03 2 542 48 48 LEU HG H 0.6940 0.03 1 543 48 48 LEU HD1 H 0.4630 0.03 2 544 48 48 LEU HD2 H 0.4650 0.03 2 545 48 48 LEU C C 173.2940 0.4 1 546 48 48 LEU CA C 54.6560 0.4 1 547 48 48 LEU CB C 46.0250 0.4 1 548 48 48 LEU CG C 26.8900 0.4 1 549 48 48 LEU CD1 C 23.2320 0.4 2 550 48 48 LEU CD2 C 23.2520 0.4 2 551 48 48 LEU N N 123.2620 0.4 1 552 49 49 PHE H H 9.0680 0.03 1 553 49 49 PHE HA H 5.5390 0.03 1 554 49 49 PHE HB2 H 3.2920 0.03 2 555 49 49 PHE HB3 H 2.7430 0.03 2 556 49 49 PHE HD1 H 7.0840 0.03 3 557 49 49 PHE HD2 H 7.0840 0.03 3 558 49 49 PHE HE1 H 6.8230 0.03 3 559 49 49 PHE HE2 H 6.8230 0.03 3 560 49 49 PHE C C 173.3660 0.4 1 561 49 49 PHE CA C 54.7100 0.4 1 562 49 49 PHE CB C 42.0110 0.4 1 563 49 49 PHE CD1 C 130.6150 0.4 3 564 49 49 PHE CD2 C 130.6150 0.4 3 565 49 49 PHE CE1 C 128.3560 0.4 3 566 49 49 PHE CE2 C 128.3560 0.4 3 567 49 49 PHE N N 127.4570 0.4 1 568 50 50 LEU H H 9.3120 0.03 1 569 50 50 LEU HA H 5.0050 0.03 1 570 50 50 LEU HB2 H 1.7440 0.03 2 571 50 50 LEU HB3 H 0.9720 0.03 2 572 50 50 LEU HG H 0.8580 0.03 1 573 50 50 LEU HD1 H 0.7300 0.03 2 574 50 50 LEU HD2 H 0.7370 0.03 2 575 50 50 LEU C C 175.3740 0.4 1 576 50 50 LEU CA C 51.8230 0.4 1 577 50 50 LEU CB C 46.5020 0.4 1 578 50 50 LEU CG C 27.6810 0.4 1 579 50 50 LEU CD1 C 25.5760 0.4 2 580 50 50 LEU CD2 C 25.5550 0.4 2 581 50 50 LEU N N 124.3480 0.4 1 582 51 51 LEU H H 8.1410 0.03 1 583 51 51 LEU HA H 4.9800 0.03 1 584 51 51 LEU HB2 H 1.6100 0.03 2 585 51 51 LEU HB3 H 1.0670 0.03 2 586 51 51 LEU HG H 1.2330 0.03 1 587 51 51 LEU HD1 H 0.8120 0.03 2 588 51 51 LEU HD2 H 0.7500 0.03 2 589 51 51 LEU C C 173.7280 0.4 1 590 51 51 LEU CA C 53.1600 0.4 1 591 51 51 LEU CB C 45.2740 0.4 1 592 51 51 LEU CG C 27.4260 0.4 1 593 51 51 LEU CD1 C 29.0970 0.4 2 594 51 51 LEU CD2 C 23.7190 0.4 2 595 51 51 LEU N N 122.2960 0.4 1 596 52 52 PHE H H 8.9070 0.03 1 597 52 52 PHE HA H 6.0150 0.03 1 598 52 52 PHE HB2 H 2.9720 0.03 2 599 52 52 PHE HB3 H 2.5440 0.03 2 600 52 52 PHE HD1 H 7.1550 0.03 3 601 52 52 PHE HD2 H 7.1550 0.03 3 602 52 52 PHE HE1 H 7.0500 0.03 3 603 52 52 PHE HE2 H 7.0500 0.03 3 604 52 52 PHE HZ H 6.8100 0.03 1 605 52 52 PHE C C 176.0290 0.4 1 606 52 52 PHE CA C 54.7940 0.4 1 607 52 52 PHE CB C 42.9370 0.4 1 608 52 52 PHE CD1 C 131.7930 0.4 3 609 52 52 PHE CD2 C 131.7930 0.4 3 610 52 52 PHE CE1 C 130.6020 0.4 3 611 52 52 PHE CE2 C 130.6020 0.4 3 612 52 52 PHE N N 121.6650 0.4 1 613 53 53 GLY H H 8.7180 0.03 1 614 53 53 GLY HA2 H 5.7730 0.03 2 615 53 53 GLY HA3 H 3.2450 0.03 2 616 53 53 GLY C C 170.8370 0.4 1 617 53 53 GLY CA C 43.5040 0.4 1 618 53 53 GLY N N 107.6610 0.4 1 619 54 54 ALA H H 8.9560 0.03 1 620 54 54 ALA HA H 4.8570 0.03 1 621 54 54 ALA HB H 1.5030 0.03 1 622 54 54 ALA C C 174.7550 0.4 1 623 54 54 ALA CA C 52.0220 0.4 1 624 54 54 ALA CB C 24.2570 0.4 1 625 54 54 ALA N N 122.0810 0.4 1 626 55 55 GLU H H 9.1580 0.03 1 627 55 55 GLU HA H 5.2750 0.03 1 628 55 55 GLU HB2 H 1.8980 0.03 2 629 55 55 GLU HB3 H 1.7560 0.03 2 630 55 55 GLU HG2 H 2.0550 0.03 2 631 55 55 GLU HG3 H 2.0550 0.03 2 632 55 55 GLU C C 175.1410 0.4 1 633 55 55 GLU CA C 54.0510 0.4 1 634 55 55 GLU CB C 32.6770 0.4 1 635 55 55 GLU CG C 35.9380 0.4 1 636 55 55 GLU N N 121.2450 0.4 1 637 56 56 ASN H H 8.4940 0.03 1 638 56 56 ASN HA H 4.8640 0.03 1 639 56 56 ASN HB2 H 2.6890 0.03 2 640 56 56 ASN HB3 H 2.5770 0.03 2 641 56 56 ASN HD21 H 7.6050 0.03 2 642 56 56 ASN HD22 H 6.9530 0.03 2 643 56 56 ASN C C 174.7440 0.4 1 644 56 56 ASN CA C 53.1330 0.4 1 645 56 56 ASN CB C 41.6500 0.4 1 646 56 56 ASN N N 121.6910 0.4 1 647 56 56 ASN ND2 N 112.6640 0.4 1 648 57 57 ASP H H 9.5170 0.03 1 649 57 57 ASP HA H 4.3350 0.03 1 650 57 57 ASP HB2 H 2.9860 0.03 2 651 57 57 ASP HB3 H 2.4950 0.03 2 652 57 57 ASP C C 175.5910 0.4 1 653 57 57 ASP CA C 55.2200 0.4 1 654 57 57 ASP CB C 39.9280 0.4 1 655 57 57 ASP N N 127.3420 0.4 1 656 58 58 GLY H H 8.9100 0.03 1 657 58 58 GLY HA2 H 4.1850 0.03 2 658 58 58 GLY HA3 H 3.6810 0.03 2 659 58 58 GLY C C 173.5610 0.4 1 660 58 58 GLY CA C 45.5270 0.4 1 661 58 58 GLY N N 104.5390 0.4 1 662 59 59 LYS H H 7.9320 0.03 1 663 59 59 LYS HA H 4.6930 0.03 1 664 59 59 LYS HB2 H 2.0540 0.03 2 665 59 59 LYS HB3 H 1.9410 0.03 2 666 59 59 LYS HG2 H 1.4900 0.03 2 667 59 59 LYS HG3 H 1.4580 0.03 2 668 59 59 LYS HD2 H 1.7650 0.03 2 669 59 59 LYS HD3 H 1.7050 0.03 2 670 59 59 LYS HE2 H 3.0250 0.03 2 671 59 59 LYS HE3 H 3.0430 0.03 2 672 59 59 LYS C C 175.1410 0.4 1 673 59 59 LYS CA C 54.6860 0.4 1 674 59 59 LYS CB C 34.1030 0.4 1 675 59 59 LYS CG C 25.3340 0.4 1 676 59 59 LYS CD C 28.8440 0.4 1 677 59 59 LYS CE C 41.9170 0.4 1 678 59 59 LYS N N 119.5300 0.4 1 679 60 60 ALA H H 8.4890 0.03 1 680 60 60 ALA HA H 5.0770 0.03 1 681 60 60 ALA HB H 1.0580 0.03 1 682 60 60 ALA C C 175.8870 0.4 1 683 60 60 ALA CA C 50.2480 0.4 1 684 60 60 ALA CB C 23.0020 0.4 1 685 60 60 ALA N N 121.5340 0.4 1 686 61 61 LEU H H 9.0740 0.03 1 687 61 61 LEU HA H 5.2400 0.03 1 688 61 61 LEU HB2 H 1.6630 0.03 2 689 61 61 LEU HB3 H 1.5550 0.03 2 690 61 61 LEU HG H 1.5190 0.03 1 691 61 61 LEU HD1 H 0.8600 0.03 2 692 61 61 LEU HD2 H 0.9520 0.03 2 693 61 61 LEU C C 175.7070 0.4 1 694 61 61 LEU CA C 54.4690 0.4 1 695 61 61 LEU CB C 46.2230 0.4 1 696 61 61 LEU CG C 27.1670 0.4 1 697 61 61 LEU CD1 C 26.1690 0.4 2 698 61 61 LEU CD2 C 24.3370 0.4 2 699 61 61 LEU N N 124.3890 0.4 1 700 62 62 LEU H H 8.9140 0.03 1 701 62 62 LEU HA H 5.4710 0.03 1 702 62 62 LEU HB2 H 1.4920 0.03 2 703 62 62 LEU HB3 H 1.2240 0.03 2 704 62 62 LEU HG H 0.6640 0.03 1 705 62 62 LEU HD1 H 0.8330 0.03 2 706 62 62 LEU HD2 H 0.8330 0.03 2 707 62 62 LEU C C 175.9710 0.4 1 708 62 62 LEU CA C 53.4010 0.4 1 709 62 62 LEU CB C 46.6010 0.4 1 710 62 62 LEU CG C 26.5360 0.4 1 711 62 62 LEU CD1 C 23.5200 0.4 2 712 62 62 LEU CD2 C 23.4960 0.4 2 713 62 62 LEU N N 122.5150 0.4 1 714 63 63 SER H H 9.1340 0.03 1 715 63 63 SER HA H 5.1370 0.03 1 716 63 63 SER HB2 H 3.8230 0.03 2 717 63 63 SER HB3 H 3.6120 0.03 2 718 63 63 SER C C 171.0800 0.4 1 719 63 63 SER CA C 57.7470 0.4 1 720 63 63 SER CB C 65.9630 0.4 1 721 63 63 SER N N 117.4460 0.4 1 722 64 64 CYS H H 8.7190 0.03 1 723 64 64 CYS HA H 5.3900 0.03 1 724 64 64 CYS HB2 H 2.3220 0.03 2 725 64 64 CYS HB3 H 2.1110 0.03 2 726 64 64 CYS C C 170.9470 0.4 1 727 64 64 CYS CA C 55.5050 0.4 1 728 64 64 CYS CB C 30.8810 0.4 1 729 64 64 CYS N N 125.1850 0.4 1 730 65 65 TYR H H 8.9990 0.03 1 731 65 65 TYR HA H 5.4570 0.03 1 732 65 65 TYR HB2 H 2.9050 0.03 2 733 65 65 TYR HB3 H 2.8680 0.03 2 734 65 65 TYR HD1 H 6.6830 0.03 3 735 65 65 TYR HD2 H 6.6740 0.03 3 736 65 65 TYR HE1 H 6.3380 0.03 3 737 65 65 TYR HE2 H 6.3370 0.03 3 738 65 65 TYR C C 173.1020 0.4 1 739 65 65 TYR CA C 55.9050 0.4 1 740 65 65 TYR CB C 44.1270 0.4 1 741 65 65 TYR CD1 C 133.1700 0.4 3 742 65 65 TYR CD2 C 133.1700 0.4 3 743 65 65 TYR CE1 C 117.3900 0.4 3 744 65 65 TYR CE2 C 117.3900 0.4 3 745 65 65 TYR N N 129.9970 0.4 1 746 66 66 VAL H H 8.0840 0.03 1 747 66 66 VAL HA H 4.8030 0.03 1 748 66 66 VAL HB H 1.8710 0.03 1 749 66 66 VAL HG1 H 0.8660 0.03 2 750 66 66 VAL HG2 H 0.5670 0.03 2 751 66 66 VAL C C 174.9490 0.4 1 752 66 66 VAL CA C 59.9280 0.4 1 753 66 66 VAL CB C 35.7950 0.4 1 754 66 66 VAL CG1 C 23.8250 0.4 2 755 66 66 VAL CG2 C 21.9900 0.4 2 756 66 66 VAL N N 127.8890 0.4 1 757 67 67 SER H H 8.9170 0.03 1 758 67 67 SER HA H 4.2200 0.03 1 759 67 67 SER HB2 H 4.5010 0.03 2 760 67 67 SER HB3 H 3.7020 0.03 2 761 67 67 SER C C 175.7970 0.4 1 762 67 67 SER CA C 60.6860 0.4 1 763 67 67 SER CB C 64.5340 0.4 1 764 67 67 SER N N 120.1900 0.4 1 765 68 68 LYS H H 8.7770 0.03 1 766 68 68 LYS HA H 3.9170 0.03 1 767 68 68 LYS HB2 H 1.7940 0.03 2 768 68 68 LYS HB3 H 1.7940 0.03 2 769 68 68 LYS HG2 H 1.3350 0.03 2 770 68 68 LYS HG3 H 1.3090 0.03 2 771 68 68 LYS HD2 H 1.5440 0.03 2 772 68 68 LYS HD3 H 1.5440 0.03 2 773 68 68 LYS HE2 H 2.6140 0.03 2 774 68 68 LYS HE3 H 2.6140 0.03 2 775 68 68 LYS C C 178.5760 0.4 1 776 68 68 LYS CA C 60.6640 0.4 1 777 68 68 LYS CB C 32.3400 0.4 1 778 68 68 LYS CG C 25.1860 0.4 1 779 68 68 LYS CD C 29.3450 0.4 1 780 68 68 LYS CE C 41.7440 0.4 1 781 68 68 LYS N N 125.2160 0.4 1 782 69 69 GLU H H 9.7770 0.03 1 783 69 69 GLU HA H 4.1720 0.03 1 784 69 69 GLU HB2 H 2.4320 0.03 2 785 69 69 GLU HB3 H 2.0500 0.03 2 786 69 69 GLU HG2 H 2.5770 0.03 2 787 69 69 GLU HG3 H 2.4140 0.03 2 788 69 69 GLU C C 179.0290 0.4 1 789 69 69 GLU CA C 60.1970 0.4 1 790 69 69 GLU CB C 28.6100 0.4 1 791 69 69 GLU CG C 36.8920 0.4 1 792 69 69 GLU N N 118.6050 0.4 1 793 70 70 LEU H H 7.4430 0.03 1 794 70 70 LEU HA H 4.2180 0.03 1 795 70 70 LEU HB2 H 2.0010 0.03 1 796 70 70 LEU HB3 H 1.6670 0.03 2 797 70 70 LEU HG H 1.6810 0.03 1 798 70 70 LEU HD1 H 0.9920 0.03 2 799 70 70 LEU HD2 H 0.9860 0.03 2 800 70 70 LEU C C 179.5880 0.4 1 801 70 70 LEU CA C 56.9500 0.4 1 802 70 70 LEU CB C 42.3810 0.4 1 803 70 70 LEU CG C 27.6900 0.4 1 804 70 70 LEU CD1 C 25.5760 0.4 2 805 70 70 LEU CD2 C 24.4560 0.4 2 806 70 70 LEU N N 119.2150 0.4 1 807 71 71 VAL H H 7.7990 0.03 1 808 71 71 VAL HA H 4.0190 0.03 1 809 71 71 VAL HB H 2.4140 0.03 1 810 71 71 VAL HG1 H 0.8940 0.03 2 811 71 71 VAL HG2 H 0.9460 0.03 2 812 71 71 VAL C C 179.7700 0.4 1 813 71 71 VAL CA C 65.8030 0.4 1 814 71 71 VAL CB C 32.3400 0.4 1 815 71 71 VAL CG1 C 21.6470 0.4 2 816 71 71 VAL CG2 C 20.8690 0.4 2 817 71 71 VAL N N 123.0610 0.4 1 818 72 72 GLU H H 7.7140 0.03 1 819 72 72 GLU HA H 4.0870 0.03 1 820 72 72 GLU HB2 H 2.0980 0.03 2 821 72 72 GLU HB3 H 2.0970 0.03 2 822 72 72 GLU HG2 H 2.4350 0.03 2 823 72 72 GLU HG3 H 2.3260 0.03 2 824 72 72 GLU C C 178.6240 0.4 1 825 72 72 GLU CA C 59.0360 0.4 1 826 72 72 GLU CB C 30.0460 0.4 1 827 72 72 GLU CG C 36.2050 0.4 1 828 72 72 GLU N N 116.4450 0.4 1 829 73 73 ARG H H 8.3210 0.03 1 830 73 73 ARG HA H 4.3060 0.03 1 831 73 73 ARG HB2 H 1.9820 0.03 2 832 73 73 ARG HB3 H 1.8850 0.03 2 833 73 73 ARG HG2 H 1.7190 0.03 2 834 73 73 ARG HG3 H 1.7180 0.03 2 835 73 73 ARG HD2 H 3.2290 0.03 2 836 73 73 ARG HD3 H 3.2290 0.03 2 837 73 73 ARG C C 177.9890 0.4 1 838 73 73 ARG CA C 58.5030 0.4 1 839 73 73 ARG CB C 31.7040 0.4 1 840 73 73 ARG CG C 27.9530 0.4 1 841 73 73 ARG CD C 43.5120 0.4 1 842 73 73 ARG N N 115.7020 0.4 1 843 74 74 LYS H H 8.0070 0.03 1 844 74 74 LYS HA H 4.6860 0.03 1 845 74 74 LYS HB2 H 2.0360 0.03 2 846 74 74 LYS HB3 H 1.7970 0.03 2 847 74 74 LYS HG2 H 1.4700 0.03 2 848 74 74 LYS HG3 H 1.4250 0.03 2 849 74 74 LYS HD2 H 2.0940 0.03 2 850 74 74 LYS HD3 H 1.9400 0.03 2 851 74 74 LYS HE2 H 2.9780 0.03 2 852 74 74 LYS HE3 H 2.9470 0.03 2 853 74 74 LYS C C 176.9280 0.4 1 854 74 74 LYS CA C 54.6800 0.4 1 855 74 74 LYS CB C 34.4300 0.4 1 856 74 74 LYS CG C 25.6000 0.4 1 857 74 74 LYS CD C 28.2150 0.4 1 858 74 74 LYS CE C 41.4360 0.4 1 859 74 74 LYS N N 114.3640 0.4 1 860 75 75 GLY H H 7.5320 0.03 1 861 75 75 GLY HA2 H 3.9870 0.03 2 862 75 75 GLY HA3 H 3.9870 0.03 2 863 75 75 GLY C C 174.8450 0.4 1 864 75 75 GLY CA C 46.4490 0.4 1 865 75 75 GLY N N 108.5970 0.4 1 866 76 76 LEU H H 6.5180 0.03 1 867 76 76 LEU HA H 4.2300 0.03 1 868 76 76 LEU HB2 H 1.2700 0.03 2 869 76 76 LEU HB3 H 1.0740 0.03 2 870 76 76 LEU HG H 1.4360 0.03 1 871 76 76 LEU HD1 H 0.7600 0.03 2 872 76 76 LEU HD2 H 0.7790 0.03 2 873 76 76 LEU C C 175.0980 0.4 1 874 76 76 LEU CA C 55.0490 0.4 1 875 76 76 LEU CB C 44.2950 0.4 1 876 76 76 LEU CG C 27.8910 0.4 1 877 76 76 LEU CD1 C 25.4860 0.4 2 878 76 76 LEU CD2 C 23.5900 0.4 2 879 76 76 LEU N N 119.1770 0.4 1 880 77 77 ASN H H 7.7250 0.03 1 881 77 77 ASN HA H 4.7550 0.03 1 882 77 77 ASN HB2 H 2.8350 0.03 2 883 77 77 ASN HB3 H 2.5690 0.03 2 884 77 77 ASN HD21 H 7.9990 0.03 2 885 77 77 ASN HD22 H 7.0080 0.03 2 886 77 77 ASN C C 174.4840 0.4 1 887 77 77 ASN CA C 52.0690 0.4 1 888 77 77 ASN CB C 40.3030 0.4 1 889 77 77 ASN N N 116.9670 0.4 1 890 77 77 ASN ND2 N 113.8840 0.4 1 891 78 78 ALA H H 9.5200 0.03 1 892 78 78 ALA HA H 3.6910 0.03 1 893 78 78 ALA HB H 0.9970 0.03 1 894 78 78 ALA C C 178.0130 0.4 1 895 78 78 ALA CA C 55.5310 0.4 1 896 78 78 ALA CB C 18.1870 0.4 1 897 78 78 ALA N N 129.2420 0.4 1 898 79 79 GLY H H 7.2490 0.03 1 899 79 79 GLY HA2 H 3.4810 0.03 2 900 79 79 GLY HA3 H 3.1140 0.03 2 901 79 79 GLY C C 174.4190 0.4 1 902 79 79 GLY CA C 47.0190 0.4 1 903 79 79 GLY N N 103.8080 0.4 1 904 80 80 GLN H H 7.2300 0.03 1 905 80 80 GLN HA H 3.9240 0.03 1 906 80 80 GLN HB2 H 2.1690 0.03 2 907 80 80 GLN HB3 H 1.9870 0.03 2 908 80 80 GLN HG2 H 2.3390 0.03 2 909 80 80 GLN HG3 H 2.2700 0.03 2 910 80 80 GLN HE21 H 7.7430 0.03 2 911 80 80 GLN HE22 H 6.9440 0.03 2 912 80 80 GLN C C 178.2560 0.4 1 913 80 80 GLN CA C 58.1370 0.4 1 914 80 80 GLN CB C 28.3290 0.4 1 915 80 80 GLN CG C 33.0580 0.4 1 916 80 80 GLN N N 120.9410 0.4 1 917 80 80 GLN NE2 N 111.7340 0.4 1 918 81 81 ILE H H 8.0980 0.03 1 919 81 81 ILE HA H 3.4110 0.03 1 920 81 81 ILE HB H 1.5860 0.03 1 921 81 81 ILE HG12 H 1.3740 0.03 2 922 81 81 ILE HG13 H -0.2130 0.03 2 923 81 81 ILE HG2 H 0.6300 0.03 1 924 81 81 ILE HD1 H 0.2480 0.03 1 925 81 81 ILE C C 178.4110 0.4 1 926 81 81 ILE CA C 65.7720 0.4 1 927 81 81 ILE CB C 37.6690 0.4 1 928 81 81 ILE CG1 C 28.3790 0.4 1 929 81 81 ILE CG2 C 16.8280 0.4 1 930 81 81 ILE CD1 C 13.9080 0.4 1 931 81 81 ILE N N 120.7710 0.4 1 932 82 82 VAL H H 8.1730 0.03 1 933 82 82 VAL HA H 3.7290 0.03 1 934 82 82 VAL HB H 1.9450 0.03 1 935 82 82 VAL HG1 H 0.6420 0.03 2 936 82 82 VAL HG2 H 0.7180 0.03 2 937 82 82 VAL C C 177.5520 0.4 1 938 82 82 VAL CA C 65.7850 0.4 1 939 82 82 VAL CB C 30.5050 0.4 1 940 82 82 VAL CG1 C 22.3310 0.4 2 941 82 82 VAL CG2 C 20.4040 0.4 2 942 82 82 VAL N N 111.4290 0.4 1 943 83 83 ARG H H 7.2290 0.03 1 944 83 83 ARG HA H 3.9290 0.03 1 945 83 83 ARG HB2 H 1.9300 0.03 2 946 83 83 ARG HB3 H 1.9290 0.03 2 947 83 83 ARG HG2 H 1.7970 0.03 2 948 83 83 ARG HG3 H 1.5540 0.03 2 949 83 83 ARG HD2 H 3.2410 0.03 2 950 83 83 ARG HD3 H 3.1320 0.03 2 951 83 83 ARG C C 179.5070 0.4 1 952 83 83 ARG CA C 59.6670 0.4 1 953 83 83 ARG CB C 30.0890 0.4 1 954 83 83 ARG CG C 28.0010 0.4 1 955 83 83 ARG CD C 43.7560 0.4 1 956 83 83 ARG N N 120.9530 0.4 1 957 84 84 GLU H H 7.9710 0.03 1 958 84 84 GLU HA H 4.0620 0.03 1 959 84 84 GLU HB2 H 2.3170 0.03 2 960 84 84 GLU HB3 H 2.1200 0.03 2 961 84 84 GLU HG2 H 2.5480 0.03 2 962 84 84 GLU HG3 H 2.3260 0.03 2 963 84 84 GLU C C 179.8070 0.4 1 964 84 84 GLU CA C 59.3380 0.4 1 965 84 84 GLU CB C 29.1850 0.4 1 966 84 84 GLU CG C 36.5550 0.4 1 967 84 84 GLU N N 120.3720 0.4 1 968 85 85 LEU H H 8.7920 0.03 1 969 85 85 LEU HA H 4.4680 0.03 1 970 85 85 LEU HB2 H 1.6960 0.03 2 971 85 85 LEU HB3 H 1.5090 0.03 2 972 85 85 LEU HG H 2.3140 0.03 1 973 85 85 LEU HD1 H 0.9260 0.03 2 974 85 85 LEU HD2 H 1.1570 0.03 2 975 85 85 LEU C C 178.7860 0.4 1 976 85 85 LEU CA C 56.2430 0.4 1 977 85 85 LEU CB C 42.0220 0.4 1 978 85 85 LEU CG C 26.2080 0.4 1 979 85 85 LEU CD1 C 27.9160 0.4 2 980 85 85 LEU CD2 C 23.3730 0.4 2 981 85 85 LEU N N 117.6060 0.4 1 982 86 86 GLY H H 8.0060 0.03 1 983 86 86 GLY HA2 H 3.5960 0.03 2 984 86 86 GLY HA3 H 3.4030 0.03 2 985 86 86 GLY C C 175.6390 0.4 1 986 86 86 GLY CA C 45.8850 0.4 1 987 86 86 GLY N N 107.1830 0.4 1 988 87 87 LYS H H 7.4250 0.03 1 989 87 87 LYS HA H 4.1620 0.03 1 990 87 87 LYS HB2 H 1.6260 0.03 2 991 87 87 LYS HB3 H 1.5880 0.03 2 992 87 87 LYS HG2 H 1.2040 0.03 2 993 87 87 LYS HG3 H 1.0190 0.03 2 994 87 87 LYS HD2 H 1.4830 0.03 2 995 87 87 LYS HD3 H 1.4810 0.03 2 996 87 87 LYS HE2 H 2.7290 0.03 2 997 87 87 LYS HE3 H 2.7290 0.03 2 998 87 87 LYS C C 179.8770 0.4 1 999 87 87 LYS CA C 59.1710 0.4 1 1000 87 87 LYS CB C 31.4740 0.4 1 1001 87 87 LYS CG C 23.9840 0.4 1 1002 87 87 LYS CD C 29.0610 0.4 1 1003 87 87 LYS CE C 41.9990 0.4 1 1004 87 87 LYS N N 120.1580 0.4 1 1005 88 88 PHE H H 7.5750 0.03 1 1006 88 88 PHE HA H 4.3820 0.03 1 1007 88 88 PHE HB2 H 3.4670 0.03 2 1008 88 88 PHE HB3 H 2.9120 0.03 2 1009 88 88 PHE HD1 H 7.4970 0.03 3 1010 88 88 PHE HD2 H 7.4970 0.03 3 1011 88 88 PHE HE1 H 7.3750 0.03 3 1012 88 88 PHE HE2 H 7.3750 0.03 3 1013 88 88 PHE C C 177.8370 0.4 1 1014 88 88 PHE CA C 61.3570 0.4 1 1015 88 88 PHE CB C 39.4180 0.4 1 1016 88 88 PHE CD1 C 131.8110 0.4 3 1017 88 88 PHE CD2 C 131.8110 0.4 3 1018 88 88 PHE CE1 C 131.7640 0.4 3 1019 88 88 PHE CE2 C 131.7640 0.4 3 1020 88 88 PHE N N 116.5570 0.4 1 1021 89 89 ILE H H 6.8570 0.03 1 1022 89 89 ILE HA H 4.9370 0.03 1 1023 89 89 ILE HB H 1.9340 0.03 1 1024 89 89 ILE HG12 H 1.2660 0.03 2 1025 89 89 ILE HG13 H 0.9300 0.03 2 1026 89 89 ILE HG2 H 0.6120 0.03 1 1027 89 89 ILE HD1 H 0.5090 0.03 1 1028 89 89 ILE C C 175.0350 0.4 1 1029 89 89 ILE CA C 59.9760 0.4 1 1030 89 89 ILE CB C 37.5520 0.4 1 1031 89 89 ILE CG1 C 27.5020 0.4 1 1032 89 89 ILE CG2 C 17.2000 0.4 1 1033 89 89 ILE CD1 C 14.1760 0.4 1 1034 89 89 ILE N N 105.7390 0.4 1 1035 90 90 GLN H H 7.9040 0.03 1 1036 90 90 GLN HA H 4.0170 0.03 1 1037 90 90 GLN HB2 H 2.2390 0.03 2 1038 90 90 GLN HB3 H 2.0440 0.03 2 1039 90 90 GLN HG2 H 2.4740 0.03 2 1040 90 90 GLN HG3 H 2.3190 0.03 2 1041 90 90 GLN HE21 H 7.5540 0.03 2 1042 90 90 GLN HE22 H 6.8300 0.03 2 1043 90 90 GLN C C 175.5560 0.4 1 1044 90 90 GLN CA C 56.8980 0.4 1 1045 90 90 GLN CB C 27.0380 0.4 1 1046 90 90 GLN CG C 33.9530 0.4 1 1047 90 90 GLN N N 120.7600 0.4 1 1048 90 90 GLN NE2 N 110.9600 0.4 1 1049 91 91 GLY H H 7.8760 0.03 1 1050 91 91 GLY HA2 H 4.5550 0.03 2 1051 91 91 GLY HA3 H 4.4340 0.03 2 1052 91 91 GLY C C 172.7720 0.4 1 1053 91 91 GLY CA C 45.7730 0.4 1 1054 91 91 GLY N N 107.6760 0.4 1 1055 92 92 GLY H H 8.1180 0.03 1 1056 92 92 GLY HA2 H 4.1410 0.03 2 1057 92 92 GLY HA3 H 4.1400 0.03 2 1058 92 92 GLY C C 172.1770 0.4 1 1059 92 92 GLY CA C 44.9980 0.4 1 1060 92 92 GLY N N 107.6460 0.4 1 1061 93 93 GLY H H 8.0960 0.03 1 1062 93 93 GLY HA2 H 4.5140 0.03 2 1063 93 93 GLY HA3 H 4.1580 0.03 2 1064 93 93 GLY C C 171.6940 0.4 1 1065 93 93 GLY CA C 45.8570 0.4 1 1066 93 93 GLY N N 106.5420 0.4 1 1067 94 94 GLY H H 8.1310 0.03 1 1068 94 94 GLY HA2 H 4.2810 0.03 2 1069 94 94 GLY HA3 H 3.8550 0.03 2 1070 94 94 GLY C C 172.0490 0.4 1 1071 94 94 GLY CA C 44.9860 0.4 1 1072 94 94 GLY N N 107.8710 0.4 1 1073 95 95 GLY H H 8.4920 0.03 1 1074 95 95 GLY HA2 H 4.4370 0.03 2 1075 95 95 GLY HA3 H 3.9940 0.03 2 1076 95 95 GLY C C 172.1990 0.4 1 1077 95 95 GLY CA C 46.1510 0.4 1 1078 95 95 GLY N N 107.3430 0.4 1 1079 96 96 GLN H H 8.1350 0.03 1 1080 96 96 GLN HA H 4.6590 0.03 1 1081 96 96 GLN HB2 H 1.9480 0.03 2 1082 96 96 GLN HB3 H 1.5690 0.03 2 1083 96 96 GLN HG2 H 2.5280 0.03 2 1084 96 96 GLN HG3 H 2.5280 0.03 2 1085 96 96 GLN HE21 H 7.7380 0.03 2 1086 96 96 GLN HE22 H 7.0760 0.03 2 1087 96 96 GLN C C 174.8100 0.4 1 1088 96 96 GLN CA C 54.1220 0.4 1 1089 96 96 GLN CB C 29.2220 0.4 1 1090 96 96 GLN CG C 33.9700 0.4 1 1091 96 96 GLN N N 122.1010 0.4 1 1092 96 96 GLN NE2 N 112.7650 0.4 1 1093 97 97 PRO HA H 4.2470 0.03 1 1094 97 97 PRO HB2 H 2.3170 0.03 2 1095 97 97 PRO HB3 H 1.6580 0.03 2 1096 97 97 PRO HG2 H 2.0970 0.03 2 1097 97 97 PRO HG3 H 1.9320 0.03 2 1098 97 97 PRO HD2 H 3.8880 0.03 2 1099 97 97 PRO HD3 H 3.6410 0.03 2 1100 97 97 PRO C C 175.8530 0.4 1 1101 97 97 PRO CA C 64.9600 0.4 1 1102 97 97 PRO CB C 32.7170 0.4 1 1103 97 97 PRO CG C 28.1800 0.4 1 1104 97 97 PRO CD C 50.7610 0.4 1 1105 98 98 PHE H H 6.0740 0.03 1 1106 98 98 PHE HA H 5.0320 0.03 1 1107 98 98 PHE HB2 H 3.3940 0.03 2 1108 98 98 PHE HB3 H 2.9150 0.03 2 1109 98 98 PHE HD1 H 7.2570 0.03 3 1110 98 98 PHE HD2 H 7.2770 0.03 3 1111 98 98 PHE HE1 H 7.6300 0.03 3 1112 98 98 PHE HE2 H 7.6300 0.03 3 1113 98 98 PHE C C 174.8170 0.4 1 1114 98 98 PHE CA C 54.4190 0.4 1 1115 98 98 PHE CB C 40.4130 0.4 1 1116 98 98 PHE CD1 C 131.9830 0.4 3 1117 98 98 PHE CD2 C 131.9830 0.4 3 1118 98 98 PHE CE1 C 131.7600 0.4 3 1119 98 98 PHE CE2 C 131.7600 0.4 3 1120 98 98 PHE N N 106.0000 0.4 1 1121 99 99 PHE H H 6.3440 0.03 1 1122 99 99 PHE HA H 5.6340 0.03 1 1123 99 99 PHE HB2 H 3.5510 0.03 2 1124 99 99 PHE HB3 H 2.7140 0.03 2 1125 99 99 PHE HD1 H 7.4070 0.03 3 1126 99 99 PHE HD2 H 7.3790 0.03 3 1127 99 99 PHE HE1 H 7.0940 0.03 3 1128 99 99 PHE HE2 H 7.0940 0.03 3 1129 99 99 PHE C C 173.1370 0.4 1 1130 99 99 PHE CA C 55.9230 0.4 1 1131 99 99 PHE CB C 41.2930 0.4 1 1132 99 99 PHE CD1 C 132.1870 0.4 3 1133 99 99 PHE CD2 C 132.1870 0.4 3 1134 99 99 PHE CE1 C 131.6570 0.4 3 1135 99 99 PHE CE2 C 131.6570 0.4 3 1136 99 99 PHE N N 117.6370 0.4 1 1137 100 100 ALA H H 8.2530 0.03 1 1138 100 100 ALA HA H 4.4970 0.03 1 1139 100 100 ALA HB H 1.0110 0.03 1 1140 100 100 ALA C C 173.6180 0.4 1 1141 100 100 ALA CA C 51.0040 0.4 1 1142 100 100 ALA CB C 23.2590 0.4 1 1143 100 100 ALA N N 130.5670 0.4 1 1144 101 101 THR H H 7.7250 0.03 1 1145 101 101 THR HA H 5.3690 0.03 1 1146 101 101 THR HB H 4.0600 0.03 1 1147 101 101 THR HG1 H 5.4360 0.03 1 1148 101 101 THR HG2 H 1.1260 0.03 1 1149 101 101 THR C C 172.5680 0.4 1 1150 101 101 THR CA C 59.6570 0.4 1 1151 101 101 THR CB C 72.8900 0.4 1 1152 101 101 THR CG2 C 21.7580 0.4 1 1153 101 101 THR N N 109.5920 0.4 1 1154 102 102 ALA H H 9.2260 0.03 1 1155 102 102 ALA HA H 4.8940 0.03 1 1156 102 102 ALA HB H 1.0040 0.03 1 1157 102 102 ALA C C 175.2810 0.4 1 1158 102 102 ALA CA C 50.7230 0.4 1 1159 102 102 ALA CB C 23.1220 0.4 1 1160 102 102 ALA N N 123.1450 0.4 1 1161 103 103 GLY H H 8.0970 0.03 1 1162 103 103 GLY HA2 H 5.3020 0.03 2 1163 103 103 GLY HA3 H 3.7710 0.03 2 1164 103 103 GLY C C 173.5130 0.4 1 1165 103 103 GLY CA C 43.7320 0.4 1 1166 103 103 GLY N N 107.4810 0.4 1 1167 104 104 GLY H H 8.5350 0.03 1 1168 104 104 GLY HA2 H 4.6660 0.03 2 1169 104 104 GLY HA3 H 3.7410 0.03 2 1170 104 104 GLY C C 173.0880 0.4 1 1171 104 104 GLY CA C 46.2380 0.4 1 1172 104 104 GLY N N 106.5510 0.4 1 1173 105 105 LYS H H 7.3490 0.03 1 1174 105 105 LYS HA H 4.7590 0.03 1 1175 105 105 LYS HB2 H 2.1130 0.03 2 1176 105 105 LYS HB3 H 1.9590 0.03 2 1177 105 105 LYS HG2 H 1.6390 0.03 2 1178 105 105 LYS HG3 H 1.5990 0.03 2 1179 105 105 LYS HD2 H 1.8120 0.03 2 1180 105 105 LYS HD3 H 1.7760 0.03 2 1181 105 105 LYS HE2 H 3.0550 0.03 2 1182 105 105 LYS HE3 H 3.0560 0.03 2 1183 105 105 LYS C C 175.3920 0.4 1 1184 105 105 LYS CA C 56.4040 0.4 1 1185 105 105 LYS CB C 33.9510 0.4 1 1186 105 105 LYS CG C 24.8330 0.4 1 1187 105 105 LYS CD C 29.4980 0.4 1 1188 105 105 LYS CE C 42.0420 0.4 1 1189 105 105 LYS N N 116.9260 0.4 1 1190 106 106 ASN H H 8.1070 0.03 1 1191 106 106 ASN HA H 5.5410 0.03 1 1192 106 106 ASN HB2 H 2.5340 0.03 2 1193 106 106 ASN HB3 H 2.5330 0.03 2 1194 106 106 ASN HD21 H 7.3230 0.03 2 1195 106 106 ASN HD22 H 7.2310 0.03 2 1196 106 106 ASN C C 173.3560 0.4 1 1197 106 106 ASN CA C 50.0540 0.4 1 1198 106 106 ASN CB C 39.9160 0.4 1 1199 106 106 ASN N N 113.7800 0.4 1 1200 106 106 ASN ND2 N 111.8700 0.4 1 1201 107 107 PRO HA H 4.1300 0.03 1 1202 107 107 PRO HB2 H 2.0640 0.03 2 1203 107 107 PRO HB3 H 1.9540 0.03 2 1204 107 107 PRO HG2 H 2.0280 0.03 2 1205 107 107 PRO HG3 H 1.6150 0.03 2 1206 107 107 PRO HD2 H 4.1090 0.03 2 1207 107 107 PRO HD3 H 3.4170 0.03 2 1208 107 107 PRO C C 177.3950 0.4 1 1209 107 107 PRO CA C 64.7090 0.4 1 1210 107 107 PRO CB C 31.7620 0.4 1 1211 107 107 PRO CG C 27.4090 0.4 1 1212 107 107 PRO CD C 51.2130 0.4 1 1213 108 108 ALA H H 7.9990 0.03 1 1214 108 108 ALA HA H 4.2200 0.03 1 1215 108 108 ALA HB H 1.5140 0.03 1 1216 108 108 ALA C C 179.1970 0.4 1 1217 108 108 ALA CA C 54.5490 0.4 1 1218 108 108 ALA CB C 17.6810 0.4 1 1219 108 108 ALA N N 122.0370 0.4 1 1220 109 109 GLY H H 7.6790 0.03 1 1221 109 109 GLY HA2 H 4.3330 0.03 2 1222 109 109 GLY HA3 H 4.0490 0.03 2 1223 109 109 GLY C C 174.4020 0.4 1 1224 109 109 GLY CA C 45.2520 0.4 1 1225 109 109 GLY N N 104.2840 0.4 1 1226 110 110 ILE H H 7.5930 0.03 1 1227 110 110 ILE HA H 3.2240 0.03 1 1228 110 110 ILE HB H 1.8980 0.03 1 1229 110 110 ILE HG12 H 1.8400 0.03 2 1230 110 110 ILE HG13 H 0.7750 0.03 2 1231 110 110 ILE HG2 H 0.7520 0.03 1 1232 110 110 ILE HD1 H 0.9490 0.03 1 1233 110 110 ILE C C 176.7820 0.4 1 1234 110 110 ILE CA C 66.3060 0.4 1 1235 110 110 ILE CB C 37.5140 0.4 1 1236 110 110 ILE CG1 C 31.4290 0.4 1 1237 110 110 ILE CG2 C 17.2580 0.4 1 1238 110 110 ILE CD1 C 14.2960 0.4 1 1239 110 110 ILE N N 120.3980 0.4 1 1240 111 111 ALA H H 8.2090 0.03 1 1241 111 111 ALA HA H 3.8650 0.03 1 1242 111 111 ALA HB H 1.4330 0.03 1 1243 111 111 ALA C C 180.3980 0.4 1 1244 111 111 ALA CA C 55.9420 0.4 1 1245 111 111 ALA CB C 17.8190 0.4 1 1246 111 111 ALA N N 119.7000 0.4 1 1247 112 112 GLU H H 7.7430 0.03 1 1248 112 112 GLU HA H 3.7760 0.03 1 1249 112 112 GLU HB2 H 1.8950 0.03 2 1250 112 112 GLU HB3 H 1.5970 0.03 2 1251 112 112 GLU HG2 H 2.1040 0.03 2 1252 112 112 GLU HG3 H 1.8800 0.03 2 1253 112 112 GLU C C 178.6900 0.4 1 1254 112 112 GLU CA C 59.0450 0.4 1 1255 112 112 GLU CB C 29.7710 0.4 1 1256 112 112 GLU CG C 37.0250 0.4 1 1257 112 112 GLU N N 117.7690 0.4 1 1258 113 113 ALA H H 7.6280 0.03 1 1259 113 113 ALA HA H 3.6330 0.03 1 1260 113 113 ALA HB H 1.4820 0.03 1 1261 113 113 ALA C C 178.1300 0.4 1 1262 113 113 ALA CA C 55.0130 0.4 1 1263 113 113 ALA CB C 18.6940 0.4 1 1264 113 113 ALA N N 122.4480 0.4 1 1265 114 114 LEU H H 8.1120 0.03 1 1266 114 114 LEU HA H 3.8360 0.03 1 1267 114 114 LEU HB2 H 1.8660 0.03 2 1268 114 114 LEU HB3 H 1.2280 0.03 2 1269 114 114 LEU HG H 1.9940 0.03 1 1270 114 114 LEU HD1 H 0.6480 0.03 2 1271 114 114 LEU HD2 H 0.4640 0.03 2 1272 114 114 LEU C C 179.6410 0.4 1 1273 114 114 LEU CA C 57.8270 0.4 1 1274 114 114 LEU CB C 40.0580 0.4 1 1275 114 114 LEU CG C 25.9080 0.4 1 1276 114 114 LEU CD1 C 26.4950 0.4 2 1277 114 114 LEU CD2 C 21.7460 0.4 2 1278 114 114 LEU N N 113.5580 0.4 1 1279 115 115 GLU H H 7.3100 0.03 1 1280 115 115 GLU HA H 4.0980 0.03 1 1281 115 115 GLU HB2 H 1.9550 0.03 2 1282 115 115 GLU HB3 H 1.9550 0.03 2 1283 115 115 GLU HG2 H 2.2710 0.03 2 1284 115 115 GLU HG3 H 2.2300 0.03 2 1285 115 115 GLU C C 179.4510 0.4 1 1286 115 115 GLU CA C 58.2570 0.4 1 1287 115 115 GLU CB C 29.7680 0.4 1 1288 115 115 GLU CG C 35.4260 0.4 1 1289 115 115 GLU N N 117.1480 0.4 1 1290 116 116 ALA H H 7.9850 0.03 1 1291 116 116 ALA HA H 4.0420 0.03 1 1292 116 116 ALA HB H 1.3880 0.03 1 1293 116 116 ALA C C 179.5340 0.4 1 1294 116 116 ALA CA C 54.1540 0.4 1 1295 116 116 ALA CB C 18.9610 0.4 1 1296 116 116 ALA N N 122.8020 0.4 1 1297 117 117 ALA H H 7.6140 0.03 1 1298 117 117 ALA HA H 4.2510 0.03 1 1299 117 117 ALA HB H 1.6770 0.03 1 1300 117 117 ALA C C 177.5960 0.4 1 1301 117 117 ALA CA C 54.3540 0.4 1 1302 117 117 ALA CB C 18.9280 0.4 1 1303 117 117 ALA N N 118.6940 0.4 1 1304 118 118 LYS H H 7.2560 0.03 1 1305 118 118 LYS HA H 3.4390 0.03 1 1306 118 118 LYS HB2 H 1.6870 0.03 2 1307 118 118 LYS HB3 H 1.6870 0.03 2 1308 118 118 LYS HG2 H 1.5080 0.03 2 1309 118 118 LYS HG3 H 1.0930 0.03 2 1310 118 118 LYS HD2 H 1.6520 0.03 2 1311 118 118 LYS HD3 H 1.6100 0.03 2 1312 118 118 LYS HE2 H 2.9710 0.03 2 1313 118 118 LYS HE3 H 2.9450 0.03 2 1314 118 118 LYS C C 178.7950 0.4 1 1315 118 118 LYS CA C 58.9030 0.4 1 1316 118 118 LYS CB C 32.0410 0.4 1 1317 118 118 LYS CG C 26.2660 0.4 1 1318 118 118 LYS CD C 29.4830 0.4 1 1319 118 118 LYS CE C 42.2880 0.4 1 1320 118 118 LYS N N 112.8600 0.4 1 1321 119 119 LYS H H 7.7090 0.03 1 1322 119 119 LYS HA H 3.9350 0.03 1 1323 119 119 LYS HB2 H 1.6610 0.03 2 1324 119 119 LYS HB3 H 1.5470 0.03 2 1325 119 119 LYS HG2 H 1.1900 0.03 2 1326 119 119 LYS HG3 H 0.9540 0.03 2 1327 119 119 LYS HD2 H 1.4840 0.03 2 1328 119 119 LYS HD3 H 1.4840 0.03 2 1329 119 119 LYS HE2 H 2.7840 0.03 2 1330 119 119 LYS HE3 H 2.7830 0.03 2 1331 119 119 LYS C C 177.6200 0.4 1 1332 119 119 LYS CA C 58.0860 0.4 1 1333 119 119 LYS CB C 31.3520 0.4 1 1334 119 119 LYS CG C 23.9660 0.4 1 1335 119 119 LYS CD C 28.9650 0.4 1 1336 119 119 LYS CE C 41.4700 0.4 1 1337 119 119 LYS N N 118.1840 0.4 1 1338 120 120 TYR H H 7.3200 0.03 1 1339 120 120 TYR HA H 4.2500 0.03 1 1340 120 120 TYR HB2 H 3.1350 0.03 2 1341 120 120 TYR HB3 H 2.6830 0.03 2 1342 120 120 TYR HD1 H 7.4520 0.03 3 1343 120 120 TYR HD2 H 7.4520 0.03 3 1344 120 120 TYR HE1 H 6.7740 0.03 3 1345 120 120 TYR HE2 H 6.7860 0.03 3 1346 120 120 TYR C C 175.2130 0.4 1 1347 120 120 TYR CA C 59.8600 0.4 1 1348 120 120 TYR CB C 37.5310 0.4 1 1349 120 120 TYR CD1 C 133.0910 0.4 3 1350 120 120 TYR CD2 C 133.0910 0.4 3 1351 120 120 TYR CE1 C 118.1740 0.4 3 1352 120 120 TYR CE2 C 118.1740 0.4 3 1353 120 120 TYR N N 115.9060 0.4 1 1354 121 121 LEU H H 7.1530 0.03 1 1355 121 121 LEU HA H 4.1330 0.03 1 1356 121 121 LEU HB2 H 1.5670 0.03 2 1357 121 121 LEU HB3 H 1.3950 0.03 2 1358 121 121 LEU HG H 1.1820 0.03 1 1359 121 121 LEU HD1 H 0.0620 0.03 2 1360 121 121 LEU HD2 H 0.4480 0.03 2 1361 121 121 LEU C C 175.9060 0.4 1 1362 121 121 LEU CA C 54.5000 0.4 1 1363 121 121 LEU CB C 41.3980 0.4 1 1364 121 121 LEU CG C 26.7670 0.4 1 1365 121 121 LEU CD1 C 24.7960 0.4 2 1366 121 121 LEU CD2 C 22.9030 0.4 2 1367 121 121 LEU N N 117.1240 0.4 1 1368 122 122 VAL H H 6.7890 0.03 1 1369 122 122 VAL HA H 3.8420 0.03 1 1370 122 122 VAL HB H 2.0510 0.03 1 1371 122 122 VAL HG1 H 0.8210 0.03 2 1372 122 122 VAL HG2 H 0.8200 0.03 2 1373 122 122 VAL C C 180.8200 0.4 1 1374 122 122 VAL CA C 63.6580 0.4 1 1375 122 122 VAL CB C 32.9550 0.4 1 1376 122 122 VAL CG1 C 21.5550 0.4 2 1377 122 122 VAL CG2 C 19.8700 0.4 2 1378 122 122 VAL N N 120.8380 0.4 1 stop_ save_