data_17137 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rhodanese Y ; _BMRB_accession_number 17137 _BMRB_flat_file_name bmr17137.str _Entry_type original _Submission_date 2010-08-20 _Accession_date 2010-08-20 _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 Li Hongwei . . 2 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 607 "13C chemical shifts" 451 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-10-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N resonance assignments of the rhodanese domain of YgaP from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20960078 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Hongwei . . 2 Bi Yunchen . . 3 Xia Bin . . 4 Jin Changwen . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 101 _Page_last 103 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YgaP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YgaP $YgaP 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_YgaP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YgaP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MALTTISPHDAQELIARGAK LIDIRDADEYLREHIPEADL APLSVLEQSGLPAKLRHEQI IFHCQAGKRTSNNADKLAAI AAPAEIFLLEDGIDGWKRAG LPVAVNK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 THR 5 THR 6 ILE 7 SER 8 PRO 9 HIS 10 ASP 11 ALA 12 GLN 13 GLU 14 LEU 15 ILE 16 ALA 17 ARG 18 GLY 19 ALA 20 LYS 21 LEU 22 ILE 23 ASP 24 ILE 25 ARG 26 ASP 27 ALA 28 ASP 29 GLU 30 TYR 31 LEU 32 ARG 33 GLU 34 HIS 35 ILE 36 PRO 37 GLU 38 ALA 39 ASP 40 LEU 41 ALA 42 PRO 43 LEU 44 SER 45 VAL 46 LEU 47 GLU 48 GLN 49 SER 50 GLY 51 LEU 52 PRO 53 ALA 54 LYS 55 LEU 56 ARG 57 HIS 58 GLU 59 GLN 60 ILE 61 ILE 62 PHE 63 HIS 64 CYS 65 GLN 66 ALA 67 GLY 68 LYS 69 ARG 70 THR 71 SER 72 ASN 73 ASN 74 ALA 75 ASP 76 LYS 77 LEU 78 ALA 79 ALA 80 ILE 81 ALA 82 ALA 83 PRO 84 ALA 85 GLU 86 ILE 87 PHE 88 LEU 89 LEU 90 GLU 91 ASP 92 GLY 93 ILE 94 ASP 95 GLY 96 TRP 97 LYS 98 ARG 99 ALA 100 GLY 101 LEU 102 PRO 103 VAL 104 ALA 105 VAL 106 ASN 107 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19943 YgaP 99.07 108 99.06 100.00 2.09e-68 BMRB 19946 YgaP 99.07 108 99.06 100.00 2.09e-68 BMRB 25085 YgaP 100.00 114 100.00 100.00 1.51e-69 PDB 2MOI "3d Nmr Structure Of The Cytoplasmic Rhodanese Domain Of The Inner Membrane Protein Ygap From Escherichia Coli" 99.07 108 99.06 100.00 2.09e-68 PDB 2MOL "3d Nmr Structure Of The Cytoplasmic Rhodanese Domain Of The Full- Length Inner Membrane Protein Ygap From Escherichia Coli" 99.07 108 99.06 100.00 2.09e-68 PDB 2MRM "Solution Structure Of The Rhodanese Domain Of Ygap From E. Coli" 100.00 114 100.00 100.00 1.51e-69 DBJ BAB36952 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 172 97.20 99.07 4.04e-67 DBJ BAE76780 "predicted inner membrane protein with hydrolase activity [Escherichia coli str. K12 substr. W3110]" 100.00 174 99.07 100.00 6.73e-69 DBJ BAG78445 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 174 98.13 98.13 2.08e-67 DBJ BAI26930 "predicted inner membrane protein [Escherichia coli O26:H11 str. 11368]" 100.00 174 98.13 98.13 1.88e-67 DBJ BAI31960 "predicted inner membrane protein [Escherichia coli O103:H2 str. 12009]" 100.00 174 98.13 98.13 1.88e-67 EMBL CAQ33005 "predicted inner membrane protein with hydrolase activity [Escherichia coli BL21(DE3)]" 100.00 174 100.00 100.00 2.22e-69 EMBL CAQ87965 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia fergusonii ATCC 35469]" 100.00 174 98.13 99.07 1.12e-67 EMBL CAQ99590 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli IAI1]" 100.00 174 98.13 98.13 2.12e-67 EMBL CAR04179 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli S88]" 100.00 174 98.13 99.07 1.02e-67 EMBL CAR09287 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli ED1a]" 100.00 174 97.20 98.13 7.75e-67 GB AAC75715 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 100.00 174 99.07 100.00 6.73e-69 GB AAG57776 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 172 97.20 99.07 4.04e-67 GB AAN44189 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 174 98.13 98.13 2.53e-67 GB AAN81669 "Hypothetical protein ygaP [Escherichia coli CFT073]" 100.00 174 97.20 98.13 7.75e-67 GB AAP18017 "hypothetical protein S2882 [Shigella flexneri 2a str. 2457T]" 100.00 174 98.13 98.13 2.53e-67 REF NP_311556 "hypothetical protein ECs3529 [Escherichia coli O157:H7 str. Sakai]" 100.00 172 97.20 99.07 4.04e-67 REF NP_417154 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 100.00 174 99.07 100.00 6.73e-69 REF NP_708482 "hypothetical protein SF2696 [Shigella flexneri 2a str. 301]" 100.00 174 98.13 98.13 2.53e-67 REF WP_001229433 "membrane protein [Escherichia coli]" 100.00 174 97.20 98.13 1.03e-66 REF WP_001229437 "membrane protein [Escherichia coli]" 100.00 174 98.13 99.07 1.19e-67 SP P55734 "RecName: Full=Inner membrane protein YgaP" 100.00 174 99.07 100.00 6.73e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YgaP 'E. coli' 562 Bacteria . Escherichia coli 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 $YgaP 'recombinant technology' . Escherichia coli . pET28 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 $YgaP 1 mM 'natural abundance' TRIS 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' MHz 150.9023969 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' MHz 600.1299622 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' MHz 60.8106398 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 YgaP _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 H H 8.382 0.03 1 2 1 1 MET HA H 4.404 0.03 1 3 1 1 MET HB2 H 1.939 0.03 2 4 1 1 MET HB3 H 2.022 0.03 2 5 1 1 MET HG2 H 2.454 0.03 2 6 1 1 MET HG3 H 2.512 0.03 2 7 1 1 MET C C 175.277 0.3 1 8 1 1 MET CA C 55.420 0.3 1 9 1 1 MET CB C 32.882 0.3 1 10 1 1 MET CG C 32.035 0.3 1 11 1 1 MET N N 122.201 0.3 1 12 2 2 ALA H H 8.358 0.03 1 13 2 2 ALA HA H 4.299 0.03 1 14 2 2 ALA HB H 1.349 0.03 1 15 2 2 ALA C C 176.696 0.3 1 16 2 2 ALA CA C 52.420 0.3 1 17 2 2 ALA CB C 19.236 0.3 1 18 2 2 ALA N N 125.390 0.3 1 19 3 3 LEU H H 8.096 0.03 1 20 3 3 LEU HA H 4.463 0.03 1 21 3 3 LEU HB2 H 1.464 0.03 2 22 3 3 LEU HB3 H 1.590 0.03 2 23 3 3 LEU HD1 H 0.848 0.03 2 24 3 3 LEU HD2 H 0.818 0.03 2 25 3 3 LEU HG H 1.608 0.03 1 26 3 3 LEU C C 176.510 0.3 1 27 3 3 LEU CA C 54.741 0.3 1 28 3 3 LEU CB C 43.070 0.3 1 29 3 3 LEU CD1 C 25.776 0.3 1 30 3 3 LEU CD2 C 24.802 0.3 1 31 3 3 LEU CG C 27.230 0.3 1 32 3 3 LEU N N 120.700 0.3 1 33 4 4 THR H H 8.005 0.03 1 34 4 4 THR HA H 4.482 0.03 1 35 4 4 THR HB H 4.124 0.03 1 36 4 4 THR HG2 H 1.335 0.03 1 37 4 4 THR C C 173.778 0.3 1 38 4 4 THR CA C 62.350 0.3 1 39 4 4 THR CB C 70.580 0.3 1 40 4 4 THR CG2 C 21.713 0.3 1 41 4 4 THR N N 118.040 0.3 1 42 5 5 THR H H 8.655 0.03 1 43 5 5 THR HA H 5.284 0.03 1 44 5 5 THR HB H 4.156 0.03 1 45 5 5 THR HG2 H 1.239 0.03 1 46 5 5 THR C C 174.000 0.3 1 47 5 5 THR CA C 62.110 0.3 1 48 5 5 THR CB C 69.480 0.3 1 49 5 5 THR CG2 C 21.427 0.3 1 50 5 5 THR N N 121.720 0.3 1 51 6 6 ILE H H 9.000 0.03 1 52 6 6 ILE HA H 4.998 0.03 1 53 6 6 ILE HB H 1.841 0.03 1 54 6 6 ILE HD1 H 0.375 0.03 1 55 6 6 ILE HG12 H 1.188 0.03 1 56 6 6 ILE HG13 H 1.614 0.03 1 57 6 6 ILE HG2 H 0.892 0.03 1 58 6 6 ILE C C 173.269 0.3 1 59 6 6 ILE CA C 58.480 0.3 1 60 6 6 ILE CB C 42.800 0.3 1 61 6 6 ILE CD1 C 14.554 0.3 1 62 6 6 ILE CG1 C 27.228 0.3 1 63 6 6 ILE CG2 C 17.904 0.3 1 64 6 6 ILE N N 122.170 0.3 1 65 7 7 SER H H 9.250 0.03 1 66 7 7 SER HA H 4.778 0.03 1 67 7 7 SER HB2 H 4.089 0.03 2 68 7 7 SER HB3 H 4.344 0.03 2 69 7 7 SER CA C 57.014 0.3 1 70 7 7 SER CB C 63.330 0.3 1 71 7 7 SER N N 122.640 0.3 1 72 8 8 PRO HA H 4.217 0.03 1 73 8 8 PRO HB2 H 1.528 0.03 2 74 8 8 PRO HB3 H 2.120 0.03 2 75 8 8 PRO HD2 H 3.928 0.03 2 76 8 8 PRO HD3 H 3.982 0.03 2 77 8 8 PRO HG2 H 1.928 0.03 2 78 8 8 PRO HG3 H 2.053 0.03 2 79 8 8 PRO C C 176.643 0.3 1 80 8 8 PRO CA C 66.467 0.3 1 81 8 8 PRO CB C 32.580 0.3 1 82 8 8 PRO CD C 50.444 0.3 1 83 8 8 PRO CG C 27.154 0.3 1 84 9 9 HIS H H 8.230 0.03 1 85 9 9 HIS HA H 4.021 0.03 1 86 9 9 HIS HB2 H 2.979 0.03 2 87 9 9 HIS HB3 H 3.051 0.03 2 88 9 9 HIS HD2 H 7.157 0.03 1 89 9 9 HIS C C 178.043 0.3 1 90 9 9 HIS CA C 60.650 0.3 1 91 9 9 HIS CB C 29.310 0.3 1 92 9 9 HIS CD2 C 119.077 0.3 1 93 9 9 HIS N N 113.730 0.3 1 94 10 10 ASP H H 7.724 0.03 1 95 10 10 ASP HA H 4.372 0.03 1 96 10 10 ASP HB2 H 2.508 0.03 2 97 10 10 ASP HB3 H 2.858 0.03 2 98 10 10 ASP C C 179.079 0.3 1 99 10 10 ASP CA C 57.250 0.3 1 100 10 10 ASP CB C 39.340 0.3 1 101 10 10 ASP N N 120.710 0.3 1 102 11 11 ALA H H 8.910 0.03 1 103 11 11 ALA HA H 3.799 0.03 1 104 11 11 ALA HB H 1.528 0.03 1 105 11 11 ALA C C 178.196 0.3 1 106 11 11 ALA CA C 55.080 0.3 1 107 11 11 ALA CB C 18.210 0.3 1 108 11 11 ALA N N 123.680 0.3 1 109 12 12 GLN H H 8.443 0.03 1 110 12 12 GLN HA H 4.007 0.03 1 111 12 12 GLN HB2 H 2.043 0.03 2 112 12 12 GLN HB3 H 2.121 0.03 2 113 12 12 GLN HE21 H 7.591 0.03 2 114 12 12 GLN HE22 H 6.616 0.03 2 115 12 12 GLN HG2 H 2.247 0.03 2 116 12 12 GLN HG3 H 2.375 0.03 2 117 12 12 GLN C C 178.463 0.3 1 118 12 12 GLN CA C 60.150 0.3 1 119 12 12 GLN CB C 28.900 0.3 1 120 12 12 GLN CG C 34.504 0.3 1 121 12 12 GLN N N 117.550 0.3 1 122 12 12 GLN NE2 N 111.750 0.3 1 123 13 13 GLU H H 7.251 0.03 1 124 13 13 GLU HA H 4.063 0.03 1 125 13 13 GLU HB2 H 2.043 0.03 2 126 13 13 GLU HB3 H 2.043 0.03 2 127 13 13 GLU HG2 H 2.183 0.03 2 128 13 13 GLU HG3 H 2.286 0.03 2 129 13 13 GLU C C 178.303 0.3 1 130 13 13 GLU CA C 59.230 0.3 1 131 13 13 GLU CB C 28.980 0.3 1 132 13 13 GLU CG C 35.944 0.3 1 133 13 13 GLU N N 118.630 0.3 1 134 14 14 LEU H H 7.618 0.03 1 135 14 14 LEU HA H 3.899 0.03 1 136 14 14 LEU HB2 H 1.146 0.03 2 137 14 14 LEU HB3 H 1.541 0.03 2 138 14 14 LEU HD1 H 0.166 0.03 2 139 14 14 LEU HD2 H 0.386 0.03 2 140 14 14 LEU HG H 1.431 0.03 1 141 14 14 LEU C C 180.718 0.3 1 142 14 14 LEU CA C 57.990 0.3 1 143 14 14 LEU CB C 41.530 0.3 1 144 14 14 LEU CD1 C 24.481 0.3 1 145 14 14 LEU CD2 C 23.049 0.3 1 146 14 14 LEU CG C 26.867 0.3 1 147 14 14 LEU N N 119.930 0.3 1 148 15 15 ILE H H 8.787 0.03 1 149 15 15 ILE HA H 3.936 0.03 1 150 15 15 ILE HB H 1.814 0.03 1 151 15 15 ILE HD1 H 0.763 0.03 1 152 15 15 ILE HG12 H 0.766 0.03 1 153 15 15 ILE HG13 H 1.602 0.03 1 154 15 15 ILE HG2 H 0.907 0.03 1 155 15 15 ILE C C 180.043 0.3 1 156 15 15 ILE CA C 64.530 0.3 1 157 15 15 ILE CB C 38.820 0.3 1 158 15 15 ILE CD1 C 15.631 0.3 1 159 15 15 ILE CG1 C 28.656 0.3 1 160 15 15 ILE CG2 C 16.800 0.3 1 161 15 15 ILE N N 122.390 0.3 1 162 16 16 ALA H H 7.829 0.03 1 163 16 16 ALA HA H 4.200 0.03 1 164 16 16 ALA HB H 1.535 0.03 1 165 16 16 ALA C C 179.129 0.3 1 166 16 16 ALA CA C 54.840 0.3 1 167 16 16 ALA CB C 17.550 0.3 1 168 16 16 ALA N N 123.920 0.3 1 169 17 17 ARG H H 7.309 0.03 1 170 17 17 ARG HA H 4.416 0.03 1 171 17 17 ARG HB2 H 1.858 0.03 2 172 17 17 ARG HB3 H 2.177 0.03 2 173 17 17 ARG HD2 H 3.146 0.03 2 174 17 17 ARG HD3 H 3.199 0.03 2 175 17 17 ARG HG2 H 1.704 0.03 2 176 17 17 ARG HG3 H 1.840 0.03 2 177 17 17 ARG C C 176.375 0.3 1 178 17 17 ARG CA C 56.050 0.3 1 179 17 17 ARG CB C 30.600 0.3 1 180 17 17 ARG CD C 43.662 0.3 1 181 17 17 ARG CG C 27.536 0.3 1 182 17 17 ARG N N 115.300 0.3 1 183 18 18 GLY H H 7.820 0.03 1 184 18 18 GLY HA2 H 3.640 0.03 2 185 18 18 GLY HA3 H 4.520 0.03 2 186 18 18 GLY C C 173.938 0.3 1 187 18 18 GLY CA C 45.250 0.3 1 188 18 18 GLY N N 107.450 0.3 1 189 19 19 ALA H H 7.995 0.03 1 190 19 19 ALA HA H 4.236 0.03 1 191 19 19 ALA HB H 0.907 0.03 1 192 19 19 ALA C C 176.161 0.3 1 193 19 19 ALA CA C 52.660 0.3 1 194 19 19 ALA CB C 19.320 0.3 1 195 19 19 ALA N N 123.190 0.3 1 196 20 20 LYS H H 7.611 0.03 1 197 20 20 LYS HA H 4.320 0.03 1 198 20 20 LYS HB2 H 1.463 0.03 2 199 20 20 LYS HB3 H 1.620 0.03 2 200 20 20 LYS HD2 H 1.569 0.03 2 201 20 20 LYS HD3 H 1.569 0.03 2 202 20 20 LYS HE2 H 2.681 0.03 2 203 20 20 LYS HE3 H 2.832 0.03 2 204 20 20 LYS HG2 H 1.298 0.03 2 205 20 20 LYS HG3 H 1.298 0.03 2 206 20 20 LYS C C 173.858 0.3 1 207 20 20 LYS CA C 53.810 0.3 1 208 20 20 LYS CB C 33.440 0.3 1 209 20 20 LYS CD C 27.726 0.3 1 210 20 20 LYS CE C 41.862 0.3 1 211 20 20 LYS CG C 23.813 0.3 1 212 20 20 LYS N N 118.650 0.3 1 213 21 21 LEU H H 8.822 0.03 1 214 21 21 LEU HA H 5.157 0.03 1 215 21 21 LEU HB2 H 1.017 0.03 2 216 21 21 LEU HB3 H 1.678 0.03 2 217 21 21 LEU HD1 H 0.412 0.03 2 218 21 21 LEU HD2 H 0.690 0.03 2 219 21 21 LEU HG H 1.320 0.03 1 220 21 21 LEU C C 173.992 0.3 1 221 21 21 LEU CA C 53.180 0.3 1 222 21 21 LEU CB C 44.360 0.3 1 223 21 21 LEU CD1 C 27.003 0.3 1 224 21 21 LEU CD2 C 23.386 0.3 1 225 21 21 LEU CG C 26.987 0.3 1 226 21 21 LEU N N 126.660 0.3 1 227 22 22 ILE H H 9.431 0.03 1 228 22 22 ILE HA H 4.676 0.03 1 229 22 22 ILE HB H 1.627 0.03 1 230 22 22 ILE HD1 H 0.671 0.03 1 231 22 22 ILE HG12 H 0.804 0.03 1 232 22 22 ILE HG13 H 1.256 0.03 1 233 22 22 ILE HG2 H 0.842 0.03 1 234 22 22 ILE C C 173.082 0.3 1 235 22 22 ILE CA C 60.170 0.3 1 236 22 22 ILE CB C 39.760 0.3 1 237 22 22 ILE CD1 C 14.363 0.3 1 238 22 22 ILE CG1 C 27.415 0.3 1 239 22 22 ILE CG2 C 18.517 0.3 1 240 22 22 ILE N N 127.570 0.3 1 241 23 23 ASP H H 8.644 0.03 1 242 23 23 ASP HA H 3.825 0.03 1 243 23 23 ASP HB2 H 2.488 0.03 2 244 23 23 ASP HB3 H 2.757 0.03 2 245 23 23 ASP C C 175.973 0.3 1 246 23 23 ASP CA C 51.980 0.3 1 247 23 23 ASP CB C 42.970 0.3 1 248 23 23 ASP N N 129.260 0.3 1 249 24 24 ILE H H 7.904 0.03 1 250 24 24 ILE HA H 5.266 0.03 1 251 24 24 ILE HB H 2.067 0.03 1 252 24 24 ILE HD1 H 0.656 0.03 1 253 24 24 ILE HG12 H 1.103 0.03 1 254 24 24 ILE HG13 H 1.103 0.03 1 255 24 24 ILE HG2 H 1.005 0.03 1 256 24 24 ILE C C 178.678 0.3 1 257 24 24 ILE CA C 60.354 0.3 1 258 24 24 ILE CB C 37.970 0.3 1 259 24 24 ILE CD1 C 16.086 0.3 1 260 24 24 ILE CG1 C 26.092 0.3 1 261 24 24 ILE CG2 C 18.277 0.3 1 262 24 24 ILE N N 115.580 0.3 1 263 25 25 ARG H H 8.249 0.03 1 264 25 25 ARG HA H 4.190 0.03 1 265 25 25 ARG HB2 H 2.047 0.03 2 266 25 25 ARG HB3 H 2.218 0.03 2 267 25 25 ARG HD2 H 3.283 0.03 2 268 25 25 ARG HD3 H 2.925 0.03 2 269 25 25 ARG HG2 H 1.831 0.03 2 270 25 25 ARG HG3 H 1.908 0.03 2 271 25 25 ARG C C 171.636 0.3 1 272 25 25 ARG CA C 56.700 0.3 1 273 25 25 ARG CB C 30.810 0.3 1 274 25 25 ARG CD C 44.426 0.3 1 275 25 25 ARG CG C 26.983 0.3 1 276 25 25 ARG N N 124.370 0.3 1 277 26 26 ASP H H 7.711 0.03 1 278 26 26 ASP HA H 4.634 0.03 1 279 26 26 ASP HB2 H 2.698 0.03 2 280 26 26 ASP HB3 H 2.938 0.03 2 281 26 26 ASP C C 177.874 0.3 1 282 26 26 ASP CA C 54.330 0.3 1 283 26 26 ASP CB C 41.970 0.3 1 284 26 26 ASP N N 112.110 0.3 1 285 27 27 ALA H H 8.820 0.03 1 286 27 27 ALA HA H 3.966 0.03 1 287 27 27 ALA HB H 1.394 0.03 1 288 27 27 ALA C C 179.293 0.3 1 289 27 27 ALA CA C 55.840 0.3 1 290 27 27 ALA CB C 18.410 0.3 1 291 27 27 ALA N N 121.510 0.3 1 292 28 28 ASP H H 8.774 0.03 1 293 28 28 ASP HA H 4.323 0.03 1 294 28 28 ASP HB2 H 2.625 0.03 2 295 28 28 ASP HB3 H 2.672 0.03 2 296 28 28 ASP C C 178.648 0.3 1 297 28 28 ASP CA C 57.020 0.3 1 298 28 28 ASP CB C 39.720 0.3 1 299 28 28 ASP N N 114.790 0.3 1 300 29 29 GLU H H 7.452 0.03 1 301 29 29 GLU HA H 4.123 0.03 1 302 29 29 GLU HB2 H 2.170 0.03 2 303 29 29 GLU HB3 H 2.383 0.03 2 304 29 29 GLU HG2 H 2.306 0.03 2 305 29 29 GLU HG3 H 2.457 0.03 2 306 29 29 GLU C C 178.414 0.3 1 307 29 29 GLU CA C 59.000 0.3 1 308 29 29 GLU CB C 29.610 0.3 1 309 29 29 GLU CG C 37.176 0.3 1 310 29 29 GLU N N 119.590 0.3 1 311 30 30 TYR H H 7.548 0.03 1 312 30 30 TYR HA H 4.009 0.03 1 313 30 30 TYR HB2 H 2.810 0.03 2 314 30 30 TYR HB3 H 2.968 0.03 2 315 30 30 TYR HD1 H 7.315 0.03 3 316 30 30 TYR HE1 H 6.257 0.03 3 317 30 30 TYR HE2 H 6.257 0.03 3 318 30 30 TYR CA C 60.976 0.3 1 319 30 30 TYR CB C 39.576 0.3 1 320 30 30 TYR CD1 C 131.870 0.3 3 321 30 30 TYR CE1 C 116.280 0.3 3 322 30 30 TYR CE2 C 117.154 0.3 3 323 30 30 TYR N N 120.640 0.3 1 324 31 31 LEU H H 8.254 0.03 1 325 31 31 LEU HA H 3.928 0.03 1 326 31 31 LEU HB2 H 1.671 0.03 2 327 31 31 LEU HB3 H 1.815 0.03 2 328 31 31 LEU HD1 H 0.937 0.03 2 329 31 31 LEU HD2 H 0.937 0.03 2 330 31 31 LEU HG H 1.783 0.03 1 331 31 31 LEU C C 178.785 0.3 1 332 31 31 LEU CA C 57.550 0.3 1 333 31 31 LEU CB C 41.960 0.3 1 334 31 31 LEU CD1 C 24.099 0.3 1 335 31 31 LEU CD2 C 24.099 0.3 1 336 31 31 LEU CG C 27.058 0.3 1 337 31 31 LEU N N 118.310 0.3 1 338 32 32 ARG H H 7.149 0.03 1 339 32 32 ARG HA H 4.122 0.03 1 340 32 32 ARG HB2 H 1.954 0.03 2 341 32 32 ARG HB3 H 1.954 0.03 2 342 32 32 ARG HD2 H 3.276 0.03 2 343 32 32 ARG HD3 H 3.276 0.03 2 344 32 32 ARG HG2 H 1.651 0.03 2 345 32 32 ARG HG3 H 1.651 0.03 2 346 32 32 ARG C C 176.937 0.3 1 347 32 32 ARG CA C 59.000 0.3 1 348 32 32 ARG CB C 30.860 0.3 1 349 32 32 ARG CD C 43.476 0.3 1 350 32 32 ARG CG C 27.917 0.3 1 351 32 32 ARG N N 117.300 0.3 1 352 33 33 GLU H H 7.531 0.03 1 353 33 33 GLU HA H 4.920 0.03 1 354 33 33 GLU HB2 H 2.001 0.03 2 355 33 33 GLU HB3 H 2.071 0.03 2 356 33 33 GLU HG2 H 1.859 0.03 2 357 33 33 GLU HG3 H 1.939 0.03 2 358 33 33 GLU C C 173.403 0.3 1 359 33 33 GLU CA C 56.310 0.3 1 360 33 33 GLU CB C 32.170 0.3 1 361 33 33 GLU CG C 36.890 0.3 1 362 33 33 GLU N N 117.310 0.3 1 363 34 34 HIS H H 8.372 0.03 1 364 34 34 HIS HA H 4.636 0.03 1 365 34 34 HIS HB2 H 2.736 0.03 2 366 34 34 HIS HB3 H 2.955 0.03 2 367 34 34 HIS HD2 H 7.065 0.03 1 368 34 34 HIS HE1 H 7.848 0.03 1 369 34 34 HIS C C 171.850 0.3 1 370 34 34 HIS CA C 54.330 0.3 1 371 34 34 HIS CB C 30.680 0.3 1 372 34 34 HIS CD2 C 119.123 0.3 1 373 34 34 HIS CE1 C 138.936 0.3 1 374 34 34 HIS N N 117.860 0.3 1 375 35 35 ILE H H 10.046 0.03 1 376 35 35 ILE HA H 3.968 0.03 1 377 35 35 ILE HB H 1.180 0.03 1 378 35 35 ILE HD1 H -0.879 0.03 1 379 35 35 ILE HG12 H -0.589 0.03 1 380 35 35 ILE HG13 H 0.952 0.03 1 381 35 35 ILE HG2 H 0.130 0.03 1 382 35 35 ILE C C 171.841 0.3 1 383 35 35 ILE CA C 60.460 0.3 1 384 35 35 ILE CB C 38.680 0.3 1 385 35 35 ILE CD1 C 11.753 0.3 1 386 35 35 ILE CG1 C 28.400 0.3 1 387 35 35 ILE CG2 C 16.960 0.3 1 388 35 35 ILE N N 127.040 0.3 1 389 36 36 PRO HA H 4.031 0.03 1 390 36 36 PRO HB2 H 1.985 0.03 2 391 36 36 PRO HB3 H 2.331 0.03 2 392 36 36 PRO HD2 H 3.808 0.03 2 393 36 36 PRO HD3 H 3.982 0.03 2 394 36 36 PRO HG2 H 1.680 0.03 2 395 36 36 PRO HG3 H 2.144 0.03 2 396 36 36 PRO C C 177.259 0.3 1 397 36 36 PRO CA C 66.220 0.3 1 398 36 36 PRO CB C 31.580 0.3 1 399 36 36 PRO CD C 51.494 0.3 1 400 36 36 PRO CG C 27.631 0.3 1 401 37 37 GLU H H 8.650 0.03 1 402 37 37 GLU HA H 4.104 0.03 1 403 37 37 GLU HB2 H 1.909 0.03 2 404 37 37 GLU HB3 H 2.184 0.03 2 405 37 37 GLU HG2 H 2.349 0.03 2 406 37 37 GLU HG3 H 2.237 0.03 2 407 37 37 GLU C C 176.188 0.3 1 408 37 37 GLU CA C 58.520 0.3 1 409 37 37 GLU CB C 28.870 0.3 1 410 37 37 GLU CG C 37.107 0.3 1 411 37 37 GLU N N 113.810 0.3 1 412 38 38 ALA H H 8.169 0.03 1 413 38 38 ALA HA H 4.492 0.03 1 414 38 38 ALA HB H 1.595 0.03 1 415 38 38 ALA C C 177.982 0.3 1 416 38 38 ALA CA C 52.310 0.3 1 417 38 38 ALA CB C 21.060 0.3 1 418 38 38 ALA N N 122.320 0.3 1 419 39 39 ASP H H 9.102 0.03 1 420 39 39 ASP HA H 4.870 0.03 1 421 39 39 ASP HB2 H 2.359 0.03 2 422 39 39 ASP HB3 H 2.417 0.03 2 423 39 39 ASP CA C 53.580 0.3 1 424 39 39 ASP CB C 45.150 0.3 1 425 39 39 ASP N N 123.800 0.3 1 426 40 40 LEU H H 8.204 0.03 1 427 40 40 LEU HA H 4.345 0.03 1 428 40 40 LEU HB2 H -0.310 0.03 2 429 40 40 LEU HB3 H 1.144 0.03 2 430 40 40 LEU HD1 H 0.512 0.03 2 431 40 40 LEU HD2 H 0.449 0.03 2 432 40 40 LEU HG H 1.059 0.03 1 433 40 40 LEU C C 176.080 0.3 1 434 40 40 LEU CA C 54.830 0.3 1 435 40 40 LEU CB C 41.720 0.3 1 436 40 40 LEU CD1 C 21.522 0.3 1 437 40 40 LEU CD2 C 25.722 0.3 1 438 40 40 LEU CG C 27.249 0.3 1 439 40 40 LEU N N 123.230 0.3 1 440 41 41 ALA H H 8.727 0.03 1 441 41 41 ALA HA H 4.447 0.03 1 442 41 41 ALA HB H 1.022 0.03 1 443 41 41 ALA C C 176.054 0.3 1 444 41 41 ALA CA C 49.910 0.3 1 445 41 41 ALA CB C 18.520 0.3 1 446 41 41 ALA N N 130.700 0.3 1 447 42 42 PRO HA H 4.143 0.03 1 448 42 42 PRO HB2 H 1.667 0.03 2 449 42 42 PRO HB3 H 2.417 0.03 2 450 42 42 PRO HD2 H 3.465 0.03 2 451 42 42 PRO HD3 H 3.304 0.03 2 452 42 42 PRO HG2 H 2.245 0.03 2 453 42 42 PRO HG3 H 2.080 0.03 2 454 42 42 PRO C C 178.624 0.3 1 455 42 42 PRO CA C 62.160 0.3 1 456 42 42 PRO CB C 33.340 0.3 1 457 42 42 PRO CD C 50.112 0.3 1 458 42 42 PRO CG C 27.263 0.3 1 459 43 43 LEU H H 8.249 0.03 1 460 43 43 LEU HA H 3.898 0.03 1 461 43 43 LEU HB2 H 1.418 0.03 2 462 43 43 LEU HB3 H 1.899 0.03 2 463 43 43 LEU HD1 H 0.735 0.03 2 464 43 43 LEU HD2 H 0.699 0.03 2 465 43 43 LEU HG H 1.648 0.03 1 466 43 43 LEU C C 176.750 0.3 1 467 43 43 LEU CA C 58.470 0.3 1 468 43 43 LEU CB C 41.760 0.3 1 469 43 43 LEU CD1 C 26.008 0.3 1 470 43 43 LEU CD2 C 22.867 0.3 1 471 43 43 LEU CG C 26.172 0.3 1 472 43 43 LEU N N 124.380 0.3 1 473 44 44 SER H H 8.553 0.03 1 474 44 44 SER HA H 4.160 0.03 1 475 44 44 SER HB2 H 3.903 0.03 2 476 44 44 SER HB3 H 3.831 0.03 2 477 44 44 SER C C 177.044 0.3 1 478 44 44 SER CA C 61.130 0.3 1 479 44 44 SER CB C 61.840 0.3 1 480 44 44 SER N N 110.140 0.3 1 481 45 45 VAL H H 7.208 0.03 1 482 45 45 VAL HA H 3.837 0.03 1 483 45 45 VAL HB H 2.193 0.03 1 484 45 45 VAL HG1 H 0.984 0.03 2 485 45 45 VAL HG2 H 0.928 0.03 2 486 45 45 VAL C C 178.249 0.3 1 487 45 45 VAL CA C 65.550 0.3 1 488 45 45 VAL CB C 31.770 0.3 1 489 45 45 VAL CG1 C 22.190 0.3 1 490 45 45 VAL CG2 C 20.286 0.3 1 491 45 45 VAL N N 123.550 0.3 1 492 46 46 LEU H H 8.049 0.03 1 493 46 46 LEU HA H 3.839 0.03 1 494 46 46 LEU HB2 H 1.189 0.03 2 495 46 46 LEU HB3 H 2.014 0.03 2 496 46 46 LEU HD1 H 0.763 0.03 2 497 46 46 LEU HD2 H 0.725 0.03 2 498 46 46 LEU HG H 1.621 0.03 1 499 46 46 LEU C C 179.936 0.3 1 500 46 46 LEU CA C 57.640 0.3 1 501 46 46 LEU CB C 41.660 0.3 1 502 46 46 LEU CD1 C 26.390 0.3 1 503 46 46 LEU CD2 C 23.592 0.3 1 504 46 46 LEU CG C 25.986 0.3 1 505 46 46 LEU N N 120.390 0.3 1 506 47 47 GLU H H 8.581 0.03 1 507 47 47 GLU HA H 3.828 0.03 1 508 47 47 GLU HB2 H 1.946 0.03 2 509 47 47 GLU HB3 H 2.056 0.03 2 510 47 47 GLU HG2 H 1.970 0.03 2 511 47 47 GLU HG3 H 2.361 0.03 2 512 47 47 GLU C C 176.964 0.3 1 513 47 47 GLU CA C 59.220 0.3 1 514 47 47 GLU CB C 30.290 0.3 1 515 47 47 GLU CG C 37.332 0.3 1 516 47 47 GLU N N 115.730 0.3 1 517 48 48 GLN H H 7.482 0.03 1 518 48 48 GLN HA H 4.295 0.03 1 519 48 48 GLN HB2 H 2.169 0.03 2 520 48 48 GLN HB3 H 2.169 0.03 2 521 48 48 GLN HE21 H 7.488 0.03 2 522 48 48 GLN HE22 H 6.796 0.03 2 523 48 48 GLN HG2 H 2.387 0.03 2 524 48 48 GLN HG3 H 2.518 0.03 2 525 48 48 GLN C C 177.526 0.3 1 526 48 48 GLN CA C 57.750 0.3 1 527 48 48 GLN CB C 29.890 0.3 1 528 48 48 GLN CG C 33.835 0.3 1 529 48 48 GLN N N 116.730 0.3 1 530 48 48 GLN NE2 N 111.881 0.3 1 531 49 49 SER H H 8.662 0.03 1 532 49 49 SER HA H 4.667 0.03 1 533 49 49 SER HB2 H 3.795 0.03 2 534 49 49 SER HB3 H 3.936 0.03 2 535 49 49 SER C C 174.769 0.3 1 536 49 49 SER CA C 58.230 0.3 1 537 49 49 SER CB C 64.860 0.3 1 538 49 49 SER N N 111.000 0.3 1 539 50 50 GLY H H 7.877 0.03 1 540 50 50 GLY HA2 H 3.852 0.03 2 541 50 50 GLY HA3 H 4.245 0.03 2 542 50 50 GLY C C 172.305 0.3 1 543 50 50 GLY CA C 44.480 0.3 1 544 50 50 GLY N N 110.900 0.3 1 545 51 51 LEU H H 8.660 0.03 1 546 51 51 LEU HA H 4.257 0.03 1 547 51 51 LEU HB2 H 1.244 0.03 2 548 51 51 LEU HB3 H 1.683 0.03 2 549 51 51 LEU HD1 H 0.802 0.03 2 550 51 51 LEU HD2 H 0.876 0.03 2 551 51 51 LEU HG H 1.555 0.03 1 552 51 51 LEU CA C 52.620 0.3 1 553 51 51 LEU CB C 43.210 0.3 1 554 51 51 LEU CD1 C 26.281 0.3 1 555 51 51 LEU CD2 C 25.294 0.3 1 556 51 51 LEU CG C 26.257 0.3 1 557 51 51 LEU N N 121.030 0.3 1 558 52 52 PRO HA H 4.362 0.03 1 559 52 52 PRO HB2 H 1.734 0.03 2 560 52 52 PRO HB3 H 2.424 0.03 2 561 52 52 PRO HD2 H 4.102 0.03 2 562 52 52 PRO HD3 H 3.374 0.03 2 563 52 52 PRO HG2 H 2.034 0.03 2 564 52 52 PRO HG3 H 2.034 0.03 2 565 52 52 PRO C C 177.178 0.3 1 566 52 52 PRO CA C 62.810 0.3 1 567 52 52 PRO CB C 32.270 0.3 1 568 52 52 PRO CD C 50.720 0.3 1 569 52 52 PRO CG C 27.249 0.3 1 570 53 53 ALA H H 8.648 0.03 1 571 53 53 ALA HA H 3.887 0.03 1 572 53 53 ALA HB H 1.438 0.03 1 573 53 53 ALA C C 180.445 0.3 1 574 53 53 ALA CA C 55.780 0.3 1 575 53 53 ALA CB C 18.160 0.3 1 576 53 53 ALA N N 126.560 0.3 1 577 54 54 LYS H H 8.446 0.03 1 578 54 54 LYS HA H 4.178 0.03 1 579 54 54 LYS HB2 H 1.772 0.03 2 580 54 54 LYS HB3 H 1.884 0.03 2 581 54 54 LYS HD2 H 1.669 0.03 2 582 54 54 LYS HD3 H 1.669 0.03 2 583 54 54 LYS HE2 H 2.924 0.03 2 584 54 54 LYS HE3 H 2.924 0.03 2 585 54 54 LYS HG2 H 1.299 0.03 2 586 54 54 LYS HG3 H 1.407 0.03 2 587 54 54 LYS C C 176.616 0.3 1 588 54 54 LYS CA C 57.750 0.3 1 589 54 54 LYS CB C 31.830 0.3 1 590 54 54 LYS CD C 29.254 0.3 1 591 54 54 LYS CE C 41.949 0.3 1 592 54 54 LYS CG C 24.767 0.3 1 593 54 54 LYS N N 113.900 0.3 1 594 55 55 LEU H H 7.822 0.03 1 595 55 55 LEU HA H 4.319 0.03 1 596 55 55 LEU HB2 H 1.539 0.03 2 597 55 55 LEU HB3 H 1.730 0.03 2 598 55 55 LEU HD1 H 0.791 0.03 2 599 55 55 LEU HD2 H 0.724 0.03 2 600 55 55 LEU HG H 1.455 0.03 1 601 55 55 LEU C C 174.420 0.3 1 602 55 55 LEU CA C 53.920 0.3 1 603 55 55 LEU CB C 41.650 0.3 1 604 55 55 LEU CD1 C 25.054 0.3 1 605 55 55 LEU CD2 C 23.060 0.3 1 606 55 55 LEU CG C 27.454 0.3 1 607 55 55 LEU N N 117.940 0.3 1 608 56 56 ARG H H 6.990 0.03 1 609 56 56 ARG HA H 4.012 0.03 1 610 56 56 ARG HB2 H 1.721 0.03 2 611 56 56 ARG HB3 H 1.789 0.03 2 612 56 56 ARG HD2 H 3.142 0.03 2 613 56 56 ARG HD3 H 3.209 0.03 2 614 56 56 ARG HG2 H 1.701 0.03 2 615 56 56 ARG HG3 H 1.495 0.03 2 616 56 56 ARG C C 175.411 0.3 1 617 56 56 ARG CA C 57.260 0.3 1 618 56 56 ARG CB C 29.550 0.3 1 619 56 56 ARG CD C 43.451 0.3 1 620 56 56 ARG CG C 27.631 0.3 1 621 56 56 ARG N N 116.850 0.3 1 622 57 57 HIS H H 7.295 0.03 1 623 57 57 HIS HA H 4.616 0.03 1 624 57 57 HIS HB2 H 2.887 0.03 2 625 57 57 HIS HB3 H 3.026 0.03 2 626 57 57 HIS HD2 H 7.255 0.03 1 627 57 57 HIS C C 173.724 0.3 1 628 57 57 HIS CA C 55.820 0.3 1 629 57 57 HIS CB C 33.530 0.3 1 630 57 57 HIS CD2 C 119.999 0.3 1 631 57 57 HIS N N 122.730 0.3 1 632 58 58 GLU H H 7.679 0.03 1 633 58 58 GLU HA H 4.064 0.03 1 634 58 58 GLU HB2 H 1.902 0.03 2 635 58 58 GLU HB3 H 2.059 0.03 2 636 58 58 GLU HG2 H 2.252 0.03 2 637 58 58 GLU HG3 H 2.252 0.03 2 638 58 58 GLU C C 176.723 0.3 1 639 58 58 GLU CA C 59.201 0.3 1 640 58 58 GLU CB C 30.130 0.3 1 641 58 58 GLU CG C 36.794 0.3 1 642 58 58 GLU N N 120.560 0.3 1 643 59 59 GLN H H 8.557 0.03 1 644 59 59 GLN HA H 5.486 0.03 1 645 59 59 GLN HB2 H 1.755 0.03 2 646 59 59 GLN HB3 H 2.197 0.03 2 647 59 59 GLN HE21 H 7.885 0.03 2 648 59 59 GLN HE22 H 6.577 0.03 2 649 59 59 GLN HG2 H 2.530 0.03 2 650 59 59 GLN HG3 H 2.389 0.03 2 651 59 59 GLN C C 174.206 0.3 1 652 59 59 GLN CA C 55.310 0.3 1 653 59 59 GLN CB C 32.950 0.3 1 654 59 59 GLN CG C 34.694 0.3 1 655 59 59 GLN N N 118.290 0.3 1 656 59 59 GLN NE2 N 111.827 0.3 1 657 60 60 ILE H H 8.761 0.03 1 658 60 60 ILE HA H 4.552 0.03 1 659 60 60 ILE HB H 1.246 0.03 1 660 60 60 ILE HD1 H 0.841 0.03 1 661 60 60 ILE HG12 H 0.844 0.03 1 662 60 60 ILE HG13 H 1.429 0.03 1 663 60 60 ILE HG2 H -0.043 0.03 1 664 60 60 ILE C C 173.235 0.3 1 665 60 60 ILE CA C 59.680 0.3 1 666 60 60 ILE CB C 43.120 0.3 1 667 60 60 ILE CD1 C 14.840 0.3 1 668 60 60 ILE CG1 C 27.953 0.3 1 669 60 60 ILE CG2 C 17.131 0.3 1 670 60 60 ILE N N 122.790 0.3 1 671 61 61 ILE H H 9.082 0.03 1 672 61 61 ILE HA H 5.021 0.03 1 673 61 61 ILE HB H 1.702 0.03 1 674 61 61 ILE HD1 H 0.651 0.03 1 675 61 61 ILE HG12 H 0.717 0.03 1 676 61 61 ILE HG13 H 1.467 0.03 1 677 61 61 ILE HG2 H 0.659 0.03 1 678 61 61 ILE C C 175.063 0.3 1 679 61 61 ILE CA C 58.470 0.3 1 680 61 61 ILE CB C 40.280 0.3 1 681 61 61 ILE CD1 C 15.795 0.3 1 682 61 61 ILE CG1 C 26.500 0.3 1 683 61 61 ILE CG2 C 17.990 0.3 1 684 61 61 ILE N N 125.920 0.3 1 685 62 62 PHE H H 8.998 0.03 1 686 62 62 PHE HA H 5.824 0.03 1 687 62 62 PHE HB2 H 2.744 0.03 2 688 62 62 PHE HB3 H 2.865 0.03 2 689 62 62 PHE HD1 H 7.116 0.03 3 690 62 62 PHE C C 176.080 0.3 1 691 62 62 PHE CA C 57.020 0.3 1 692 62 62 PHE CB C 43.420 0.3 1 693 62 62 PHE CD1 C 132.468 0.3 3 694 62 62 PHE N N 123.730 0.3 1 695 63 63 HIS H H 9.293 0.03 1 696 63 63 HIS HA H 5.990 0.03 1 697 63 63 HIS HB2 H 2.737 0.03 2 698 63 63 HIS HB3 H 3.226 0.03 2 699 63 63 HIS HD2 H 6.260 0.03 1 700 63 63 HIS C C 177.987 0.3 1 701 63 63 HIS CA C 54.160 0.3 1 702 63 63 HIS CB C 36.690 0.3 1 703 63 63 HIS CD2 C 116.815 0.3 1 704 63 63 HIS N N 116.910 0.3 1 705 64 64 CYS H H 8.164 0.03 1 706 64 64 CYS HA H 5.063 0.03 1 707 64 64 CYS HB2 H 2.547 0.03 2 708 64 64 CYS HB3 H 3.592 0.03 2 709 64 64 CYS C C 177.366 0.3 1 710 64 64 CYS CA C 56.740 0.3 1 711 64 64 CYS CB C 29.110 0.3 1 712 64 64 CYS N N 119.460 0.3 1 713 65 65 GLN H H 8.927 0.03 1 714 65 65 GLN HA H 4.221 0.03 1 715 65 65 GLN HB2 H 2.219 0.03 2 716 65 65 GLN HB3 H 2.488 0.03 2 717 65 65 GLN HE21 H 8.354 0.03 2 718 65 65 GLN HE22 H 7.680 0.03 2 719 65 65 GLN HG2 H 2.357 0.03 2 720 65 65 GLN HG3 H 2.584 0.03 2 721 65 65 GLN C C 174.447 0.3 1 722 65 65 GLN CA C 59.920 0.3 1 723 65 65 GLN CB C 29.120 0.3 1 724 65 65 GLN CG C 32.976 0.3 1 725 65 65 GLN N N 125.610 0.3 1 726 65 65 GLN NE2 N 120.400 0.3 1 727 66 66 ALA H H 9.052 0.03 1 728 66 66 ALA HA H 5.134 0.03 1 729 66 66 ALA HB H 1.496 0.03 1 730 66 66 ALA C C 177.607 0.3 1 731 66 66 ALA CA C 50.730 0.3 1 732 66 66 ALA CB C 20.410 0.3 1 733 66 66 ALA N N 118.660 0.3 1 734 67 67 GLY H H 8.822 0.03 1 735 67 67 GLY HA2 H 4.073 0.03 2 736 67 67 GLY HA3 H 4.521 0.03 2 737 67 67 GLY C C 174.742 0.3 1 738 67 67 GLY CA C 45.400 0.3 1 739 67 67 GLY N N 112.840 0.3 1 740 68 68 LYS H H 7.966 0.03 1 741 68 68 LYS HA H 4.185 0.03 1 742 68 68 LYS HB2 H 1.951 0.03 2 743 68 68 LYS HB3 H 1.951 0.03 2 744 68 68 LYS HD2 H 1.654 0.03 2 745 68 68 LYS HD3 H 1.654 0.03 2 746 68 68 LYS HE2 H 2.999 0.03 2 747 68 68 LYS HE3 H 2.999 0.03 2 748 68 68 LYS HG2 H 1.404 0.03 2 749 68 68 LYS HG3 H 1.474 0.03 2 750 68 68 LYS C C 178.082 0.3 1 751 68 68 LYS CA C 58.709 0.3 1 752 68 68 LYS CB C 32.572 0.3 1 753 68 68 LYS CD C 28.605 0.3 1 754 68 68 LYS CE C 42.169 0.3 1 755 68 68 LYS CG C 25.003 0.3 1 756 68 68 LYS N N 119.920 0.3 1 757 69 69 ARG H H 9.100 0.03 1 758 69 69 ARG HA H 4.231 0.03 1 759 69 69 ARG HB2 H 1.938 0.03 2 760 69 69 ARG HB3 H 2.214 0.03 2 761 69 69 ARG HD2 H 3.087 0.03 2 762 69 69 ARG HD3 H 3.198 0.03 2 763 69 69 ARG HG2 H 1.596 0.03 2 764 69 69 ARG HG3 H 1.801 0.03 2 765 69 69 ARG C C 180.900 0.3 1 766 69 69 ARG CA C 59.930 0.3 1 767 69 69 ARG CB C 30.760 0.3 1 768 69 69 ARG CD C 43.858 0.3 1 769 69 69 ARG CG C 27.440 0.3 1 770 69 69 ARG N N 125.650 0.3 1 771 70 70 THR H H 10.302 0.03 1 772 70 70 THR HA H 3.615 0.03 1 773 70 70 THR HB H 4.142 0.03 1 774 70 70 THR HG2 H 1.157 0.03 1 775 70 70 THR C C 176.321 0.3 1 776 70 70 THR CA C 65.980 0.3 1 777 70 70 THR CB C 68.180 0.3 1 778 70 70 THR CG2 C 24.290 0.3 1 779 70 70 THR N N 116.640 0.3 1 780 71 71 SER H H 7.401 0.03 1 781 71 71 SER HA H 3.986 0.03 1 782 71 71 SER HB2 H 4.037 0.03 2 783 71 71 SER HB3 H 4.037 0.03 2 784 71 71 SER C C 177.580 0.3 1 785 71 71 SER CA C 62.591 0.3 1 786 71 71 SER CB C 62.350 0.3 1 787 71 71 SER N N 113.020 0.3 1 788 72 72 ASN H H 7.990 0.03 1 789 72 72 ASN HA H 4.614 0.03 1 790 72 72 ASN HB2 H 2.813 0.03 2 791 72 72 ASN HB3 H 2.872 0.03 2 792 72 72 ASN HD21 H 7.599 0.03 2 793 72 72 ASN HD22 H 6.987 0.03 2 794 72 72 ASN C C 175.447 0.3 1 795 72 72 ASN CA C 55.290 0.3 1 796 72 72 ASN CB C 38.850 0.3 1 797 72 72 ASN N N 117.480 0.3 1 798 72 72 ASN ND2 N 111.921 0.3 1 799 73 73 ASN H H 7.312 0.03 1 800 73 73 ASN HA H 5.169 0.03 1 801 73 73 ASN HB2 H 2.328 0.03 2 802 73 73 ASN HB3 H 2.672 0.03 2 803 73 73 ASN HD21 H 8.220 0.03 2 804 73 73 ASN HD22 H 7.283 0.03 2 805 73 73 ASN C C 174.233 0.3 1 806 73 73 ASN CA C 52.900 0.3 1 807 73 73 ASN CB C 39.840 0.3 1 808 73 73 ASN N N 115.020 0.3 1 809 73 73 ASN ND2 N 116.763 0.3 1 810 74 74 ALA H H 7.148 0.03 1 811 74 74 ALA HA H 3.746 0.03 1 812 74 74 ALA HB H 1.531 0.03 1 813 74 74 ALA C C 177.821 0.3 1 814 74 74 ALA CA C 57.020 0.3 1 815 74 74 ALA CB C 19.480 0.3 1 816 74 74 ALA N N 124.620 0.3 1 817 75 75 ASP H H 8.425 0.03 1 818 75 75 ASP HA H 4.263 0.03 1 819 75 75 ASP HB2 H 2.562 0.03 2 820 75 75 ASP HB3 H 2.633 0.03 2 821 75 75 ASP C C 179.084 0.3 1 822 75 75 ASP CA C 57.060 0.3 1 823 75 75 ASP CB C 39.790 0.3 1 824 75 75 ASP N N 114.920 0.3 1 825 76 76 LYS H H 7.668 0.03 1 826 76 76 LYS HA H 4.073 0.03 1 827 76 76 LYS HB2 H 1.706 0.03 2 828 76 76 LYS HB3 H 1.851 0.03 2 829 76 76 LYS HD2 H 1.686 0.03 2 830 76 76 LYS HD3 H 1.686 0.03 2 831 76 76 LYS HE2 H 2.991 0.03 2 832 76 76 LYS HE3 H 2.991 0.03 2 833 76 76 LYS HG2 H 1.380 0.03 2 834 76 76 LYS HG3 H 1.476 0.03 2 835 76 76 LYS C C 178.782 0.3 1 836 76 76 LYS CA C 58.919 0.3 1 837 76 76 LYS CB C 32.310 0.3 1 838 76 76 LYS CD C 29.419 0.3 1 839 76 76 LYS CE C 42.000 0.3 1 840 76 76 LYS CG C 24.565 0.3 1 841 76 76 LYS N N 121.990 0.3 1 842 77 77 LEU H H 8.163 0.03 1 843 77 77 LEU HA H 3.569 0.03 1 844 77 77 LEU HB2 H 0.683 0.03 2 845 77 77 LEU HB3 H 1.575 0.03 2 846 77 77 LEU HD1 H 0.318 0.03 2 847 77 77 LEU HD2 H -0.186 0.03 2 848 77 77 LEU HG H 1.375 0.03 1 849 77 77 LEU C C 177.978 0.3 1 850 77 77 LEU CA C 57.748 0.3 1 851 77 77 LEU CB C 40.052 0.3 1 852 77 77 LEU CD1 C 25.590 0.3 1 853 77 77 LEU CD2 C 20.758 0.3 1 854 77 77 LEU CG C 25.952 0.3 1 855 77 77 LEU N N 118.680 0.3 1 856 78 78 ALA H H 8.167 0.03 1 857 78 78 ALA HA H 4.005 0.03 1 858 78 78 ALA HB H 1.455 0.03 1 859 78 78 ALA C C 179.534 0.3 1 860 78 78 ALA CA C 54.860 0.3 1 861 78 78 ALA CB C 18.070 0.3 1 862 78 78 ALA N N 119.690 0.3 1 863 79 79 ALA H H 7.338 0.03 1 864 79 79 ALA HA H 4.176 0.03 1 865 79 79 ALA HB H 1.515 0.03 1 866 79 79 ALA CA C 54.610 0.3 1 867 79 79 ALA CB C 18.250 0.3 1 868 79 79 ALA N N 118.970 0.3 1 869 80 80 ILE H H 8.253 0.03 1 870 80 80 ILE HA H 3.822 0.03 1 871 80 80 ILE HB H 1.830 0.03 1 872 80 80 ILE HD1 H 0.587 0.03 1 873 80 80 ILE HG12 H 1.094 0.03 1 874 80 80 ILE HG13 H 1.815 0.03 1 875 80 80 ILE HG2 H 0.892 0.03 1 876 80 80 ILE C C 177.221 0.3 1 877 80 80 ILE CA C 64.280 0.3 1 878 80 80 ILE CB C 39.100 0.3 1 879 80 80 ILE CD1 C 14.363 0.3 1 880 80 80 ILE CG1 C 29.450 0.3 1 881 80 80 ILE CG2 C 18.290 0.3 1 882 80 80 ILE N N 118.310 0.3 1 883 81 81 ALA H H 7.934 0.03 1 884 81 81 ALA HA H 4.480 0.03 1 885 81 81 ALA HB H 1.556 0.03 1 886 81 81 ALA C C 176.080 0.3 1 887 81 81 ALA CA C 51.510 0.3 1 888 81 81 ALA CB C 20.140 0.3 1 889 81 81 ALA N N 117.990 0.3 1 890 82 82 ALA H H 7.245 0.03 1 891 82 82 ALA HA H 4.478 0.03 1 892 82 82 ALA HB H 1.472 0.03 1 893 82 82 ALA CA C 51.990 0.3 1 894 82 82 ALA CB C 17.020 0.3 1 895 82 82 ALA N N 124.090 0.3 1 896 83 83 PRO HA H 4.719 0.03 1 897 83 83 PRO HB2 H 2.031 0.03 2 898 83 83 PRO HB3 H 2.509 0.03 2 899 83 83 PRO HD2 H 3.530 0.03 2 900 83 83 PRO HD3 H 3.440 0.03 2 901 83 83 PRO HG2 H 1.696 0.03 2 902 83 83 PRO HG3 H 1.947 0.03 2 903 83 83 PRO C C 175.117 0.3 1 904 83 83 PRO CA C 63.910 0.3 1 905 83 83 PRO CB C 32.620 0.3 1 906 83 83 PRO CD C 49.435 0.3 1 907 83 83 PRO CG C 24.095 0.3 1 908 84 84 ALA H H 8.546 0.03 1 909 84 84 ALA HA H 4.152 0.03 1 910 84 84 ALA HB H 1.360 0.03 1 911 84 84 ALA C C 176.455 0.3 1 912 84 84 ALA CA C 53.380 0.3 1 913 84 84 ALA CB C 19.630 0.3 1 914 84 84 ALA N N 127.900 0.3 1 915 85 85 GLU H H 8.182 0.03 1 916 85 85 GLU HA H 4.257 0.03 1 917 85 85 GLU HB2 H 1.972 0.03 2 918 85 85 GLU HB3 H 2.176 0.03 2 919 85 85 GLU HG2 H 1.964 0.03 2 920 85 85 GLU HG3 H 2.189 0.03 2 921 85 85 GLU C C 175.009 0.3 1 922 85 85 GLU CA C 56.530 0.3 1 923 85 85 GLU CB C 30.620 0.3 1 924 85 85 GLU CG C 36.508 0.3 1 925 85 85 GLU N N 121.640 0.3 1 926 86 86 ILE H H 7.916 0.03 1 927 86 86 ILE HA H 5.292 0.03 1 928 86 86 ILE HB H 1.701 0.03 1 929 86 86 ILE HD1 H 0.832 0.03 1 930 86 86 ILE HG12 H 0.924 0.03 1 931 86 86 ILE HG13 H 1.475 0.03 1 932 86 86 ILE HG2 H 0.926 0.03 1 933 86 86 ILE C C 174.355 0.3 1 934 86 86 ILE CA C 59.200 0.3 1 935 86 86 ILE CB C 40.480 0.3 1 936 86 86 ILE CD1 C 15.986 0.3 1 937 86 86 ILE CG1 C 27.030 0.3 1 938 86 86 ILE CG2 C 19.708 0.3 1 939 86 86 ILE N N 122.510 0.3 1 940 87 87 PHE H H 9.063 0.03 1 941 87 87 PHE HA H 5.427 0.03 1 942 87 87 PHE HB2 H 2.656 0.03 2 943 87 87 PHE HB3 H 2.907 0.03 2 944 87 87 PHE HD1 H 6.987 0.03 3 945 87 87 PHE HD2 H 6.987 0.03 3 946 87 87 PHE C C 174.367 0.3 1 947 87 87 PHE CA C 54.830 0.3 1 948 87 87 PHE CB C 43.640 0.3 1 949 87 87 PHE CD1 C 132.249 0.3 3 950 87 87 PHE N N 122.510 0.3 1 951 88 88 LEU H H 8.850 0.03 1 952 88 88 LEU HA H 5.356 0.03 1 953 88 88 LEU HB2 H 1.414 0.03 2 954 88 88 LEU HB3 H 1.936 0.03 2 955 88 88 LEU HD1 H 0.818 0.03 2 956 88 88 LEU HD2 H 0.876 0.03 2 957 88 88 LEU HG H 1.637 0.03 1 958 88 88 LEU C C 176.402 0.3 1 959 88 88 LEU CA C 52.690 0.3 1 960 88 88 LEU CB C 43.110 0.3 1 961 88 88 LEU CD1 C 25.436 0.3 1 962 88 88 LEU CD2 C 23.908 0.3 1 963 88 88 LEU CG C 26.988 0.3 1 964 88 88 LEU N N 119.980 0.3 1 965 89 89 LEU H H 8.307 0.03 1 966 89 89 LEU HA H 4.460 0.03 1 967 89 89 LEU HB2 H 0.977 0.03 2 968 89 89 LEU HB3 H 2.080 0.03 2 969 89 89 LEU HD1 H 0.515 0.03 2 970 89 89 LEU HD2 H 0.893 0.03 2 971 89 89 LEU HG H 1.650 0.03 1 972 89 89 LEU C C 176.589 0.3 1 973 89 89 LEU CA C 55.090 0.3 1 974 89 89 LEU CB C 43.450 0.3 1 975 89 89 LEU CD1 C 26.990 0.3 1 976 89 89 LEU CD2 C 24.313 0.3 1 977 89 89 LEU CG C 26.505 0.3 1 978 89 89 LEU N N 124.140 0.3 1 979 90 90 GLU H H 9.408 0.03 1 980 90 90 GLU HA H 3.909 0.03 1 981 90 90 GLU HB2 H 1.757 0.03 2 982 90 90 GLU HB3 H 1.978 0.03 2 983 90 90 GLU HG2 H 2.110 0.03 2 984 90 90 GLU HG3 H 2.042 0.03 2 985 90 90 GLU C C 175.117 0.3 1 986 90 90 GLU CA C 58.470 0.3 1 987 90 90 GLU CB C 30.670 0.3 1 988 90 90 GLU CG C 35.709 0.3 1 989 90 90 GLU N N 104.930 0.3 1 990 91 91 ASP H H 9.181 0.03 1 991 91 91 ASP HA H 4.204 0.03 1 992 91 91 ASP HB2 H 2.980 0.03 2 993 91 91 ASP HB3 H 2.980 0.03 2 994 91 91 ASP C C 176.134 0.3 1 995 91 91 ASP CA C 55.810 0.3 1 996 91 91 ASP CB C 39.020 0.3 1 997 91 91 ASP N N 120.510 0.3 1 998 92 92 GLY H H 7.951 0.03 1 999 92 92 GLY HA2 H 3.703 0.03 2 1000 92 92 GLY HA3 H 3.784 0.03 2 1001 92 92 GLY C C 172.867 0.3 1 1002 92 92 GLY CA C 47.000 0.3 1 1003 92 92 GLY N N 104.410 0.3 1 1004 93 93 ILE H H 8.139 0.03 1 1005 93 93 ILE HA H 3.913 0.03 1 1006 93 93 ILE HB H 1.515 0.03 1 1007 93 93 ILE HD1 H 0.766 0.03 1 1008 93 93 ILE HG12 H 1.212 0.03 1 1009 93 93 ILE HG13 H 1.166 0.03 1 1010 93 93 ILE HG2 H 1.268 0.03 1 1011 93 93 ILE C C 176.455 0.3 1 1012 93 93 ILE CA C 63.920 0.3 1 1013 93 93 ILE CB C 38.373 0.3 1 1014 93 93 ILE CD1 C 15.360 0.3 1 1015 93 93 ILE CG1 C 29.894 0.3 1 1016 93 93 ILE CG2 C 16.845 0.3 1 1017 93 93 ILE N N 121.520 0.3 1 1018 94 94 ASP H H 9.182 0.03 1 1019 94 94 ASP HA H 4.444 0.03 1 1020 94 94 ASP HB2 H 2.696 0.03 2 1021 94 94 ASP HB3 H 3.079 0.03 2 1022 94 94 ASP C C 180.143 0.3 1 1023 94 94 ASP CA C 58.450 0.3 1 1024 94 94 ASP CB C 39.130 0.3 1 1025 94 94 ASP N N 126.490 0.3 1 1026 95 95 GLY H H 8.106 0.03 1 1027 95 95 GLY HA2 H 3.770 0.03 2 1028 95 95 GLY HA3 H 3.941 0.03 2 1029 95 95 GLY C C 176.017 0.3 1 1030 95 95 GLY CA C 46.890 0.3 1 1031 95 95 GLY N N 110.720 0.3 1 1032 96 96 TRP H H 8.018 0.03 1 1033 96 96 TRP HA H 3.815 0.03 1 1034 96 96 TRP HB2 H 2.917 0.03 2 1035 96 96 TRP HB3 H 3.657 0.03 2 1036 96 96 TRP HD1 H 7.064 0.03 1 1037 96 96 TRP C C 176.991 0.3 1 1038 96 96 TRP CA C 61.680 0.3 1 1039 96 96 TRP CB C 29.420 0.3 1 1040 96 96 TRP CD1 C 130.061 0.3 1 1041 96 96 TRP N N 126.970 0.3 1 1042 97 97 LYS H H 8.717 0.03 1 1043 97 97 LYS HA H 4.102 0.03 1 1044 97 97 LYS HB2 H 1.932 0.03 2 1045 97 97 LYS HB3 H 1.932 0.03 2 1046 97 97 LYS HD2 H 1.686 0.03 2 1047 97 97 LYS HD3 H 1.686 0.03 2 1048 97 97 LYS HE2 H 2.865 0.03 2 1049 97 97 LYS HE3 H 2.962 0.03 2 1050 97 97 LYS HG2 H 1.790 0.03 2 1051 97 97 LYS HG3 H 1.507 0.03 2 1052 97 97 LYS C C 181.971 0.3 1 1053 97 97 LYS CA C 59.690 0.3 1 1054 97 97 LYS CB C 32.310 0.3 1 1055 97 97 LYS CD C 29.331 0.3 1 1056 97 97 LYS CE C 41.290 0.3 1 1057 97 97 LYS CG C 26.199 0.3 1 1058 97 97 LYS N N 116.610 0.3 1 1059 98 98 ARG H H 8.298 0.03 1 1060 98 98 ARG HA H 4.063 0.03 1 1061 98 98 ARG HB2 H 1.956 0.03 2 1062 98 98 ARG HB3 H 2.028 0.03 2 1063 98 98 ARG HD2 H 3.284 0.03 2 1064 98 98 ARG HD3 H 3.284 0.03 2 1065 98 98 ARG HG2 H 1.850 0.03 2 1066 98 98 ARG HG3 H 1.661 0.03 2 1067 98 98 ARG C C 177.580 0.3 1 1068 98 98 ARG CA C 59.430 0.3 1 1069 98 98 ARG CB C 30.400 0.3 1 1070 98 98 ARG CD C 43.450 0.3 1 1071 98 98 ARG CG C 28.108 0.3 1 1072 98 98 ARG N N 122.580 0.3 1 1073 99 99 ALA H H 7.543 0.03 1 1074 99 99 ALA HA H 4.289 0.03 1 1075 99 99 ALA HB H 1.300 0.03 1 1076 99 99 ALA C C 176.723 0.3 1 1077 99 99 ALA CA C 52.178 0.3 1 1078 99 99 ALA CB C 18.210 0.3 1 1079 99 99 ALA N N 119.580 0.3 1 1080 100 100 GLY H H 7.941 0.03 1 1081 100 100 GLY HA2 H 3.706 0.03 2 1082 100 100 GLY HA3 H 4.018 0.03 2 1083 100 100 GLY C C 174.099 0.3 1 1084 100 100 GLY CA C 44.900 0.3 1 1085 100 100 GLY N N 106.330 0.3 1 1086 101 101 LEU H H 6.989 0.03 1 1087 101 101 LEU HA H 4.296 0.03 1 1088 101 101 LEU HB2 H -0.317 0.03 2 1089 101 101 LEU HB3 H 0.335 0.03 2 1090 101 101 LEU HD1 H -0.747 0.03 2 1091 101 101 LEU HD2 H 0.282 0.03 2 1092 101 101 LEU HG H 0.698 0.03 1 1093 101 101 LEU CA C 53.140 0.3 1 1094 101 101 LEU CB C 37.200 0.3 1 1095 101 101 LEU CD1 C 24.077 0.3 1 1096 101 101 LEU CD2 C 21.672 0.3 1 1097 101 101 LEU CG C 26.509 0.3 1 1098 101 101 LEU N N 122.220 0.3 1 1099 102 102 PRO HA H 4.483 0.03 1 1100 102 102 PRO HB2 H 1.902 0.03 2 1101 102 102 PRO HB3 H 2.330 0.03 2 1102 102 102 PRO HD2 H 3.555 0.03 2 1103 102 102 PRO HD3 H 3.689 0.03 2 1104 102 102 PRO HG2 H 2.176 0.03 2 1105 102 102 PRO HG3 H 2.027 0.03 2 1106 102 102 PRO C C 177.366 0.3 1 1107 102 102 PRO CA C 64.050 0.3 1 1108 102 102 PRO CB C 33.070 0.3 1 1109 102 102 PRO CD C 50.444 0.3 1 1110 102 102 PRO CG C 27.714 0.3 1 1111 103 103 VAL H H 8.075 0.03 1 1112 103 103 VAL HA H 4.648 0.03 1 1113 103 103 VAL HB H 1.843 0.03 1 1114 103 103 VAL HG1 H 0.786 0.03 2 1115 103 103 VAL HG2 H 0.793 0.03 2 1116 103 103 VAL C C 174.179 0.3 1 1117 103 103 VAL CA C 59.700 0.3 1 1118 103 103 VAL CB C 35.920 0.3 1 1119 103 103 VAL CG1 C 23.240 0.3 1 1120 103 103 VAL CG2 C 18.268 0.3 1 1121 103 103 VAL N N 110.558 0.3 1 1122 104 104 ALA H H 9.014 0.03 1 1123 104 104 ALA HA H 4.559 0.03 1 1124 104 104 ALA HB H 0.677 0.03 1 1125 104 104 ALA C C 176.080 0.3 1 1126 104 104 ALA CA C 50.730 0.3 1 1127 104 104 ALA CB C 19.470 0.3 1 1128 104 104 ALA N N 125.970 0.3 1 1129 105 105 VAL H H 8.282 0.03 1 1130 105 105 VAL HA H 4.622 0.03 1 1131 105 105 VAL HB H 2.093 0.03 1 1132 105 105 VAL HG1 H 0.898 0.03 2 1133 105 105 VAL HG2 H 0.968 0.03 2 1134 105 105 VAL C C 175.465 0.3 1 1135 105 105 VAL CA C 60.170 0.3 1 1136 105 105 VAL CB C 34.580 0.3 1 1137 105 105 VAL CG1 C 20.000 0.3 1 1138 105 105 VAL CG2 C 21.434 0.3 1 1139 105 105 VAL N N 119.560 0.3 1 1140 106 106 ASN H H 8.205 0.03 1 1141 106 106 ASN HA H 4.762 0.03 1 1142 106 106 ASN HB2 H 2.895 0.03 2 1143 106 106 ASN HB3 H 2.895 0.03 2 1144 106 106 ASN HD21 H 7.616 0.03 2 1145 106 106 ASN HD22 H 6.889 0.03 2 1146 106 106 ASN C C 173.805 0.3 1 1147 106 106 ASN CA C 53.630 0.3 1 1148 106 106 ASN CB C 39.450 0.3 1 1149 106 106 ASN N N 123.370 0.3 1 1150 106 106 ASN ND2 N 112.733 0.3 1 1151 107 107 LYS H H 7.914 0.03 1 1152 107 107 LYS HA H 4.178 0.03 1 1153 107 107 LYS HB2 H 1.699 0.03 2 1154 107 107 LYS HB3 H 1.803 0.03 2 1155 107 107 LYS HD2 H 1.663 0.03 2 1156 107 107 LYS HD3 H 1.663 0.03 2 1157 107 107 LYS HE2 H 2.985 0.03 2 1158 107 107 LYS HE3 H 2.985 0.03 2 1159 107 107 LYS HG2 H 1.372 0.03 2 1160 107 107 LYS HG3 H 1.372 0.03 2 1161 107 107 LYS CA C 57.845 0.3 1 1162 107 107 LYS CB C 33.980 0.3 1 1163 107 107 LYS CD C 29.246 0.3 1 1164 107 107 LYS CE C 42.003 0.3 1 1165 107 107 LYS CG C 24.605 0.3 1 1166 107 107 LYS N N 127.240 0.3 1 stop_ save_