data_18442 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the R. rickettsii cold shock-like protein ; _BMRB_accession_number 18442 _BMRB_flat_file_name bmr18442.str _Entry_type original _Submission_date 2012-05-04 _Accession_date 2012-05-04 _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 Veldkamp C. T. . 2 Peterson F. C. . 3 Gerarden K. P. . 4 Fuchs A. M. . 5 Koch J. M. . 6 Mueller M. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 413 "13C chemical shifts" 293 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-22 update BMRB 'update entry citation' 2012-06-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the cold-shock-like protein from Rickettsia rickettsii.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23143233 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gerarden Kyle P. . 2 Fuchs Andrew M. . 3 Koch Jonathan M. . 4 Mueller Melissa M. . 5 Graupner David R. . 6 Frost Justin T. . 7 Heinen Caleb D. . 8 Lackner Heather A. . 9 Schoeller Emily R. . 10 House Scott J. . 11 Peterson Paul G. . 12 Veldkamp Francis C. . stop_ _Journal_abbreviation 'Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun.' _Journal_name_full 'Acta crystallographica. Section F, Structural biology and crystallization communications' _Journal_volume 68 _Journal_issue 'Pt 11' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1284 _Page_last 1288 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'R. rickettsii cold shock-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'R. rickettsii cold shock-like protein' $cold_shock-like_protein 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_cold_shock-like_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cold_shock-like_protein_[Rickettsia_rickettsii_str._'Sheila_Smith']_ _Molecular_mass 7781.821 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MATNIVGKVKWYNSTKNFGF IEQDNGGKDVFVHKSAVDAA GLHSLEEGQDVIFDLEEKQG KAYAVNLRIK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 THR 4 ASN 5 ILE 6 VAL 7 GLY 8 LYS 9 VAL 10 LYS 11 TRP 12 TYR 13 ASN 14 SER 15 THR 16 LYS 17 ASN 18 PHE 19 GLY 20 PHE 21 ILE 22 GLU 23 GLN 24 ASP 25 ASN 26 GLY 27 GLY 28 LYS 29 ASP 30 VAL 31 PHE 32 VAL 33 HIS 34 LYS 35 SER 36 ALA 37 VAL 38 ASP 39 ALA 40 ALA 41 GLY 42 LEU 43 HIS 44 SER 45 LEU 46 GLU 47 GLU 48 GLY 49 GLN 50 ASP 51 VAL 52 ILE 53 PHE 54 ASP 55 LEU 56 GLU 57 GLU 58 LYS 59 GLN 60 GLY 61 LYS 62 ALA 63 TYR 64 ALA 65 VAL 66 ASN 67 LEU 68 ARG 69 ILE 70 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LSS "Solution Structure Of The R. Rickettsii Cold Shock-like Protein" 100.00 70 100.00 100.00 5.41e-42 DBJ BAK96972 "cold shock-like protein [Rickettsia japonica YH]" 100.00 70 98.57 100.00 1.99e-41 EMBL CDI29705 "Cold shock-like protein 7.0 [Rickettsia monacensis IrR/Munich]" 100.00 70 98.57 100.00 1.99e-41 EMBL CEO18020 "Cold shock protein CspA [Rickettsia monacensis]" 100.00 70 98.57 100.00 1.99e-41 GB AAL03559 "cold shock-like protein [Rickettsia conorii str. Malish 7]" 100.00 70 100.00 100.00 5.41e-42 GB AAY61113 "Cold shock-like protein [Rickettsia felis URRWXCal2]" 100.00 70 97.14 98.57 4.01e-40 GB ABV76609 "cold shock-like protein [Rickettsia rickettsii str. 'Sheila Smith']" 100.00 70 100.00 100.00 5.41e-42 GB ABV85095 "Cold shock-like protein [Rickettsia massiliae MTU5]" 100.00 80 97.14 100.00 5.47e-41 GB ABY72984 "cold shock protein [Rickettsia rickettsii str. Iowa]" 100.00 70 100.00 100.00 5.41e-42 REF WP_004997759 "MULTISPECIES: cold-shock protein CspA [spotted fever group]" 100.00 70 100.00 100.00 5.41e-42 REF WP_008579233 "MULTISPECIES: cold-shock protein CspA [Rickettsia]" 100.00 70 98.57 100.00 1.99e-41 REF WP_011270614 "cold-shock protein CspA [Rickettsia felis]" 100.00 70 97.14 98.57 4.01e-40 REF WP_014014650 "cold-shock protein [Rickettsia heilongjiangensis]" 100.00 70 97.14 98.57 1.76e-40 REF WP_014365526 "MULTISPECIES: cold-shock protein [spotted fever group]" 100.00 70 97.14 98.57 1.09e-40 SP Q4UMU5 "RecName: Full=Cold shock-like protein CspA" 100.00 70 97.14 98.57 4.01e-40 SP Q92GV1 "RecName: Full=Cold shock-like protein CspA" 100.00 70 100.00 100.00 5.41e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cold_shock-like_protein '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 _Details $cold_shock-like_protein 'recombinant technology' . Escherichia coli 'BL21 DE3' pET28a-SUMO 'pET28a plasmid containing SUMO fusion protein that is N-terminal to the sequence coding for the protein of interest' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.50 mM Rr-Csp U-15N/13C pH 6.0 20mM sodium phosphate buffer, 50 mM sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cold_shock-like_protein 1.5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample 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' 200 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'R. rickettsii cold shock-like protein' _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 2 2 ALA HA H 4.687 0.020 1 2 2 2 ALA HB H 1.518 0.020 1 3 2 2 ALA C C 176.000 0.100 1 4 2 2 ALA CA C 52.442 0.100 1 5 2 2 ALA CB C 20.225 0.100 1 6 3 3 THR H H 7.956 0.020 1 7 3 3 THR HA H 4.792 0.020 1 8 3 3 THR HB H 4.096 0.020 1 9 3 3 THR HG2 H 1.090 0.020 1 10 3 3 THR C C 173.794 0.100 1 11 3 3 THR CA C 59.089 0.100 1 12 3 3 THR CB C 72.498 0.100 1 13 3 3 THR CG2 C 22.432 0.100 1 14 3 3 THR N N 110.168 0.100 1 15 4 4 ASN H H 9.386 0.020 1 16 4 4 ASN HA H 3.871 0.020 1 17 4 4 ASN HB2 H 2.995 0.020 2 18 4 4 ASN HB3 H 2.759 0.020 2 19 4 4 ASN HD21 H 7.590 0.020 2 20 4 4 ASN HD22 H 6.966 0.020 2 21 4 4 ASN C C 173.681 0.100 1 22 4 4 ASN CA C 54.082 0.100 1 23 4 4 ASN CB C 36.408 0.100 1 24 4 4 ASN N N 118.442 0.100 1 25 4 4 ASN ND2 N 114.639 0.100 1 26 5 5 ILE H H 9.014 0.020 1 27 5 5 ILE HA H 3.753 0.020 1 28 5 5 ILE HB H 0.427 0.020 1 29 5 5 ILE HG12 H 0.815 0.020 2 30 5 5 ILE HG13 H 0.980 0.020 2 31 5 5 ILE HG2 H 0.717 0.020 1 32 5 5 ILE HD1 H 0.587 0.020 1 33 5 5 ILE C C 174.173 0.100 1 34 5 5 ILE CA C 60.495 0.100 1 35 5 5 ILE CB C 37.366 0.100 1 36 5 5 ILE CG1 C 27.330 0.100 1 37 5 5 ILE CG2 C 19.868 0.100 1 38 5 5 ILE CD1 C 13.348 0.100 1 39 5 5 ILE N N 122.631 0.100 1 40 6 6 VAL H H 7.855 0.020 1 41 6 6 VAL HA H 4.754 0.020 1 42 6 6 VAL HB H 2.025 0.020 1 43 6 6 VAL HG1 H 1.006 0.020 1 44 6 6 VAL HG2 H 1.006 0.020 1 45 6 6 VAL C C 176.823 0.100 1 46 6 6 VAL CA C 61.460 0.100 1 47 6 6 VAL CB C 32.841 0.100 1 48 6 6 VAL CG1 C 21.898 0.100 2 49 6 6 VAL N N 122.517 0.100 1 50 7 7 GLY H H 9.056 0.020 1 51 7 7 GLY HA2 H 3.957 0.020 2 52 7 7 GLY HA3 H 4.850 0.020 2 53 7 7 GLY C C 171.769 0.100 1 54 7 7 GLY CA C 45.741 0.100 1 55 7 7 GLY N N 113.132 0.100 1 56 8 8 LYS H H 8.562 0.020 1 57 8 8 LYS HA H 5.471 0.020 1 58 8 8 LYS HB2 H 1.671 0.020 2 59 8 8 LYS HB3 H 1.608 0.020 2 60 8 8 LYS HG2 H 1.397 0.020 2 61 8 8 LYS HG3 H 1.397 0.020 2 62 8 8 LYS HD2 H 1.695 0.020 2 63 8 8 LYS HD3 H 1.695 0.020 2 64 8 8 LYS HE2 H 3.058 0.020 2 65 8 8 LYS HE3 H 3.058 0.020 2 66 8 8 LYS C C 176.350 0.100 1 67 8 8 LYS CA C 54.423 0.100 1 68 8 8 LYS CB C 36.780 0.100 1 69 8 8 LYS CG C 24.463 0.100 1 70 8 8 LYS CD C 29.486 0.100 1 71 8 8 LYS CE C 41.884 0.100 1 72 8 8 LYS N N 120.212 0.100 1 73 9 9 VAL H H 9.039 0.020 1 74 9 9 VAL HA H 3.593 0.020 1 75 9 9 VAL HB H 2.441 0.020 1 76 9 9 VAL HG1 H 0.540 0.020 1 77 9 9 VAL HG2 H 0.930 0.020 1 78 9 9 VAL C C 175.952 0.100 1 79 9 9 VAL CA C 64.862 0.100 1 80 9 9 VAL CB C 31.936 0.100 1 81 9 9 VAL CG1 C 20.829 0.100 2 82 9 9 VAL CG2 C 23.181 0.100 2 83 9 9 VAL N N 124.855 0.100 1 84 10 10 LYS H H 9.363 0.020 1 85 10 10 LYS HA H 4.361 0.020 1 86 10 10 LYS HB2 H 1.786 0.020 2 87 10 10 LYS HB3 H 1.629 0.020 2 88 10 10 LYS HG2 H 1.596 0.020 2 89 10 10 LYS HG3 H 1.596 0.020 2 90 10 10 LYS HD2 H 1.622 0.020 2 91 10 10 LYS HD3 H 1.622 0.020 2 92 10 10 LYS HE2 H 3.024 0.020 2 93 10 10 LYS HE3 H 3.024 0.020 2 94 10 10 LYS C C 175.933 0.100 1 95 10 10 LYS CA C 58.407 0.100 1 96 10 10 LYS CB C 35.024 0.100 1 97 10 10 LYS CG C 25.104 0.100 1 98 10 10 LYS CD C 29.486 0.100 1 99 10 10 LYS N N 134.578 0.100 1 100 11 11 TRP H H 7.415 0.020 1 101 11 11 TRP HA H 4.632 0.020 1 102 11 11 TRP HB2 H 3.610 0.020 2 103 11 11 TRP HB3 H 3.356 0.020 2 104 11 11 TRP HD1 H 7.170 0.020 1 105 11 11 TRP HE1 H 10.387 0.020 1 106 11 11 TRP HE3 H 7.278 0.020 1 107 11 11 TRP HZ2 H 7.650 0.020 1 108 11 11 TRP HZ3 H 6.635 0.020 1 109 11 11 TRP HH2 H 7.167 0.020 1 110 11 11 TRP C C 173.662 0.100 1 111 11 11 TRP CA C 56.137 0.100 1 112 11 11 TRP CB C 31.191 0.100 1 113 11 11 TRP CD1 C 128.165 0.100 1 114 11 11 TRP CE3 C 120.141 0.100 1 115 11 11 TRP CZ2 C 114.964 0.100 1 116 11 11 TRP CZ3 C 122.212 0.100 1 117 11 11 TRP CH2 C 124.282 0.100 1 118 11 11 TRP N N 111.228 0.100 1 119 11 11 TRP NE1 N 129.697 0.100 1 120 12 12 TYR H H 9.060 0.020 1 121 12 12 TYR HA H 4.304 0.020 1 122 12 12 TYR HB2 H 2.688 0.020 2 123 12 12 TYR HB3 H 2.482 0.020 2 124 12 12 TYR HD1 H 6.660 0.020 3 125 12 12 TYR HD2 H 6.660 0.020 3 126 12 12 TYR HE1 H 6.396 0.020 3 127 12 12 TYR HE2 H 6.396 0.020 3 128 12 12 TYR C C 172.620 0.100 1 129 12 12 TYR CA C 59.943 0.100 1 130 12 12 TYR CB C 41.465 0.100 1 131 12 12 TYR CD2 C 133.083 0.100 3 132 12 12 TYR CE2 C 117.294 0.100 3 133 12 12 TYR N N 120.416 0.100 1 134 13 13 ASN H H 7.864 0.020 1 135 13 13 ASN HA H 4.904 0.020 1 136 13 13 ASN HB2 H 2.682 0.020 2 137 13 13 ASN HB3 H 2.481 0.020 2 138 13 13 ASN HD21 H 7.682 0.020 2 139 13 13 ASN HD22 H 7.239 0.020 2 140 13 13 ASN C C 174.589 0.100 1 141 13 13 ASN CA C 51.608 0.100 1 142 13 13 ASN CB C 40.613 0.100 1 143 13 13 ASN N N 126.878 0.100 1 144 13 13 ASN ND2 N 113.967 0.100 1 145 14 14 SER H H 9.006 0.020 1 146 14 14 SER HA H 4.133 0.020 1 147 14 14 SER HB2 H 4.076 0.020 2 148 14 14 SER HB3 H 4.076 0.020 2 149 14 14 SER C C 175.517 0.100 1 150 14 14 SER CA C 61.034 0.100 1 151 14 14 SER CB C 63.396 0.100 1 152 14 14 SER N N 121.333 0.100 1 153 15 15 THR H H 8.154 0.020 1 154 15 15 THR HA H 4.212 0.020 1 155 15 15 THR HB H 4.323 0.020 1 156 15 15 THR HG2 H 1.274 0.020 1 157 15 15 THR C C 175.763 0.100 1 158 15 15 THR CA C 65.480 0.100 1 159 15 15 THR CB C 68.613 0.100 1 160 15 15 THR CG2 C 22.005 0.100 1 161 15 15 THR N N 116.728 0.100 1 162 16 16 LYS H H 7.565 0.020 1 163 16 16 LYS HA H 4.260 0.020 1 164 16 16 LYS HB2 H 1.285 0.020 2 165 16 16 LYS HB3 H 1.947 0.020 2 166 16 16 LYS HG2 H 1.403 0.020 2 167 16 16 LYS HG3 H 1.403 0.020 2 168 16 16 LYS HD2 H 1.702 0.020 2 169 16 16 LYS HD3 H 1.575 0.020 2 170 16 16 LYS HE2 H 2.997 0.020 2 171 16 16 LYS HE3 H 2.997 0.020 2 172 16 16 LYS C C 175.839 0.100 1 173 16 16 LYS CA C 56.733 0.100 1 174 16 16 LYS CB C 33.427 0.100 1 175 16 16 LYS CG C 25.852 0.100 1 176 16 16 LYS CD C 29.379 0.100 1 177 16 16 LYS N N 119.073 0.100 1 178 17 17 ASN H H 7.891 0.020 1 179 17 17 ASN HA H 4.056 0.020 1 180 17 17 ASN HB2 H 3.464 0.020 2 181 17 17 ASN HB3 H 2.927 0.020 2 182 17 17 ASN HD21 H 7.401 0.020 2 183 17 17 ASN HD22 H 6.920 0.020 2 184 17 17 ASN C C 172.507 0.100 1 185 17 17 ASN CA C 54.765 0.100 1 186 17 17 ASN CB C 36.993 0.100 1 187 17 17 ASN N N 110.790 0.100 1 188 17 17 ASN ND2 N 112.870 0.100 1 189 18 18 PHE H H 7.145 0.020 1 190 18 18 PHE HA H 5.122 0.020 1 191 18 18 PHE HB2 H 3.142 0.020 2 192 18 18 PHE HB3 H 2.742 0.020 2 193 18 18 PHE HD1 H 6.994 0.020 3 194 18 18 PHE HD2 H 6.994 0.020 3 195 18 18 PHE HE1 H 7.560 0.020 3 196 18 18 PHE HE2 H 7.560 0.020 3 197 18 18 PHE HZ H 7.560 0.020 1 198 18 18 PHE C C 172.109 0.100 1 199 18 18 PHE CA C 56.736 0.100 1 200 18 18 PHE CB C 41.944 0.100 1 201 18 18 PHE CD1 C 133.341 0.100 3 202 18 18 PHE CE1 C 131.012 0.100 3 203 18 18 PHE CZ C 129.459 0.100 1 204 18 18 PHE N N 111.403 0.100 1 205 19 19 GLY H H 8.344 0.020 1 206 19 19 GLY HA2 H 3.954 0.020 2 207 19 19 GLY HA3 H 3.298 0.020 2 208 19 19 GLY C C 170.671 0.100 1 209 19 19 GLY CA C 45.354 0.100 1 210 19 19 GLY N N 105.679 0.100 1 211 20 20 PHE H H 7.938 0.020 1 212 20 20 PHE HA H 5.348 0.020 1 213 20 20 PHE HB2 H 2.536 0.020 2 214 20 20 PHE HB3 H 2.082 0.020 2 215 20 20 PHE HD1 H 6.750 0.020 3 216 20 20 PHE HD2 H 6.750 0.020 3 217 20 20 PHE HE1 H 7.473 0.020 3 218 20 20 PHE HE2 H 7.473 0.020 3 219 20 20 PHE HZ H 7.472 0.020 1 220 20 20 PHE C C 174.684 0.100 1 221 20 20 PHE CA C 56.692 0.100 1 222 20 20 PHE CB C 45.138 0.100 1 223 20 20 PHE CD1 C 131.530 0.100 3 224 20 20 PHE CE1 C 131.530 0.100 3 225 20 20 PHE CZ C 129.977 0.100 1 226 20 20 PHE N N 114.385 0.100 1 227 21 21 ILE H H 9.512 0.020 1 228 21 21 ILE HA H 4.234 0.020 1 229 21 21 ILE HB H 1.076 0.020 1 230 21 21 ILE HG12 H 0.466 0.020 2 231 21 21 ILE HG2 H 0.436 0.020 1 232 21 21 ILE HD1 H -0.010 0.020 1 233 21 21 ILE C C 174.362 0.100 1 234 21 21 ILE CA C 59.963 0.100 1 235 21 21 ILE CB C 41.465 0.100 1 236 21 21 ILE CG1 C 28.204 0.100 1 237 21 21 ILE CG2 C 18.051 0.100 1 238 21 21 ILE CD1 C 13.455 0.100 1 239 21 21 ILE N N 122.983 0.100 1 240 22 22 GLU H H 9.188 0.020 1 241 22 22 GLU HA H 4.866 0.020 1 242 22 22 GLU HB2 H 2.004 0.020 2 243 22 22 GLU HB3 H 2.004 0.020 2 244 22 22 GLU HG2 H 2.310 0.020 2 245 22 22 GLU HG3 H 2.310 0.020 2 246 22 22 GLU C C 176.463 0.100 1 247 22 22 GLU CA C 54.637 0.100 1 248 22 22 GLU CB C 32.256 0.100 1 249 22 22 GLU CG C 36.326 0.100 1 250 22 22 GLU N N 126.299 0.100 1 251 23 23 GLN H H 9.368 0.020 1 252 23 23 GLN HA H 4.603 0.020 1 253 23 23 GLN HB2 H 2.332 0.020 2 254 23 23 GLN HB3 H 2.332 0.020 2 255 23 23 GLN HG2 H 2.658 0.020 2 256 23 23 GLN HG3 H 2.132 0.020 2 257 23 23 GLN HE21 H 8.393 0.020 2 258 23 23 GLN HE22 H 6.624 0.020 2 259 23 23 GLN C C 176.463 0.100 1 260 23 23 GLN CA C 57.010 0.100 1 261 23 23 GLN CB C 31.723 0.100 1 262 23 23 GLN CG C 36.006 0.100 1 263 23 23 GLN N N 125.044 0.100 1 264 23 23 GLN NE2 N 111.087 0.100 1 265 24 24 ASP H H 8.812 0.020 1 266 24 24 ASP HA H 4.589 0.020 1 267 24 24 ASP HB2 H 2.736 0.020 2 268 24 24 ASP HB3 H 2.660 0.020 2 269 24 24 ASP C C 177.069 0.100 1 270 24 24 ASP CA C 55.920 0.100 1 271 24 24 ASP CB C 41.566 0.100 1 272 24 24 ASP N N 123.911 0.100 1 273 25 25 ASN H H 8.387 0.020 1 274 25 25 ASN HA H 4.622 0.020 1 275 25 25 ASN HB2 H 2.825 0.020 2 276 25 25 ASN HB3 H 2.825 0.020 2 277 25 25 ASN HD21 H 7.668 0.020 2 278 25 25 ASN HD22 H 6.991 0.020 2 279 25 25 ASN C C 176.236 0.100 1 280 25 25 ASN CA C 53.460 0.100 1 281 25 25 ASN CB C 38.978 0.100 1 282 25 25 ASN N N 114.649 0.100 1 283 25 25 ASN ND2 N 112.712 0.100 1 284 26 26 GLY H H 8.136 0.020 1 285 26 26 GLY HA2 H 4.215 0.020 2 286 26 26 GLY HA3 H 3.894 0.020 2 287 26 26 GLY C C 175.119 0.100 1 288 26 26 GLY CA C 45.718 0.100 1 289 26 26 GLY N N 107.807 0.100 1 290 27 27 GLY H H 8.028 0.020 1 291 27 27 GLY HA2 H 4.109 0.020 2 292 27 27 GLY HA3 H 3.837 0.020 2 293 27 27 GLY C C 173.340 0.100 1 294 27 27 GLY CA C 44.802 0.100 1 295 27 27 GLY N N 106.991 0.100 1 296 28 28 LYS H H 8.279 0.020 1 297 28 28 LYS HA H 4.283 0.020 1 298 28 28 LYS HB2 H 1.941 0.020 2 299 28 28 LYS HB3 H 1.792 0.020 2 300 28 28 LYS HG2 H 1.559 0.020 2 301 28 28 LYS HG3 H 1.559 0.020 2 302 28 28 LYS HD2 H 1.761 0.020 2 303 28 28 LYS HD3 H 1.761 0.020 2 304 28 28 LYS HE2 H 3.070 0.020 2 305 28 28 LYS HE3 H 3.070 0.020 2 306 28 28 LYS C C 176.160 0.100 1 307 28 28 LYS CA C 56.435 0.100 1 308 28 28 LYS CB C 33.640 0.100 1 309 28 28 LYS CG C 24.997 0.100 1 310 28 28 LYS CD C 29.486 0.100 1 311 28 28 LYS CE C 42.525 0.100 1 312 28 28 LYS N N 120.252 0.100 1 313 29 29 ASP H H 8.398 0.020 1 314 29 29 ASP HA H 4.979 0.020 1 315 29 29 ASP HB2 H 2.424 0.020 2 316 29 29 ASP HB3 H 2.424 0.020 2 317 29 29 ASP C C 176.463 0.100 1 318 29 29 ASP CA C 55.066 0.100 1 319 29 29 ASP CB C 41.305 0.100 1 320 29 29 ASP N N 121.058 0.100 1 321 30 30 VAL H H 9.188 0.020 1 322 30 30 VAL HA H 4.283 0.020 1 323 30 30 VAL HB H 1.609 0.020 1 324 30 30 VAL HG1 H 0.994 0.020 1 325 30 30 VAL HG2 H 0.791 0.020 1 326 30 30 VAL C C 174.703 0.100 1 327 30 30 VAL CA C 61.504 0.100 1 328 30 30 VAL CB C 34.811 0.100 1 329 30 30 VAL CG1 C 21.898 0.100 2 330 30 30 VAL CG2 C 22.801 0.100 2 331 30 30 VAL N N 121.758 0.100 1 332 31 31 PHE H H 8.631 0.020 1 333 31 31 PHE HA H 4.131 0.020 1 334 31 31 PHE HB2 H 2.930 0.020 2 335 31 31 PHE HB3 H 2.930 0.020 2 336 31 31 PHE HD1 H 6.924 0.020 3 337 31 31 PHE HD2 H 6.924 0.020 3 338 31 31 PHE HE1 H 6.990 0.020 3 339 31 31 PHE HE2 H 6.990 0.020 3 340 31 31 PHE C C 173.226 0.100 1 341 31 31 PHE CA C 58.774 0.100 1 342 31 31 PHE CB C 40.773 0.100 1 343 31 31 PHE CD2 C 132.047 0.100 3 344 31 31 PHE CE2 C 131.530 0.100 3 345 31 31 PHE N N 129.568 0.100 1 346 32 32 VAL H H 7.923 0.020 1 347 32 32 VAL HA H 4.720 0.020 1 348 32 32 VAL HB H 1.519 0.020 1 349 32 32 VAL HG1 H 0.488 0.020 1 350 32 32 VAL HG2 H 0.783 0.020 1 351 32 32 VAL C C 171.277 0.100 1 352 32 32 VAL CA C 58.953 0.100 1 353 32 32 VAL CB C 34.704 0.100 1 354 32 32 VAL CG1 C 18.585 0.100 2 355 32 32 VAL CG2 C 22.539 0.100 2 356 32 32 VAL N N 123.423 0.100 1 357 33 33 HIS H H 9.433 0.020 1 358 33 33 HIS HA H 4.878 0.020 1 359 33 33 HIS HB2 H 3.256 0.020 2 360 33 33 HIS HB3 H 3.256 0.020 2 361 33 33 HIS HD2 H 7.371 0.020 1 362 33 33 HIS HE1 H 7.926 0.020 1 363 33 33 HIS C C 176.047 0.100 1 364 33 33 HIS CA C 56.412 0.100 1 365 33 33 HIS CB C 34.811 0.100 1 366 33 33 HIS CD2 C 119.106 0.100 1 367 33 33 HIS CE1 C 138.518 0.100 1 368 33 33 HIS N N 127.520 0.100 1 369 34 34 LYS H H 7.636 0.020 1 370 34 34 LYS HA H 3.971 0.020 1 371 34 34 LYS HB2 H 1.801 0.020 2 372 34 34 LYS HB3 H 1.428 0.020 2 373 34 34 LYS HG2 H 1.445 0.020 2 374 34 34 LYS HG3 H 1.364 0.020 2 375 34 34 LYS HD2 H 1.741 0.020 2 376 34 34 LYS HD3 H 1.610 0.020 2 377 34 34 LYS HE2 H 3.092 0.020 2 378 34 34 LYS HE3 H 3.092 0.020 2 379 34 34 LYS C C 176.899 0.100 1 380 34 34 LYS CA C 59.599 0.100 1 381 34 34 LYS CB C 34.119 0.100 1 382 34 34 LYS CG C 24.677 0.100 1 383 34 34 LYS CD C 29.379 0.100 1 384 34 34 LYS N N 126.435 0.100 1 385 35 35 SER H H 9.826 0.020 1 386 35 35 SER HA H 4.296 0.020 1 387 35 35 SER HB2 H 4.070 0.020 2 388 35 35 SER HB3 H 4.070 0.020 2 389 35 35 SER C C 177.883 0.100 1 390 35 35 SER CA C 61.904 0.100 1 391 35 35 SER CB C 60.694 0.100 1 392 35 35 SER N N 115.715 0.100 1 393 36 36 ALA H H 7.894 0.020 1 394 36 36 ALA HA H 4.474 0.020 1 395 36 36 ALA HB H 1.782 0.020 1 396 36 36 ALA C C 180.060 0.100 1 397 36 36 ALA CA C 54.875 0.100 1 398 36 36 ALA CB C 19.480 0.100 1 399 36 36 ALA N N 125.372 0.100 1 400 37 37 VAL H H 7.375 0.020 1 401 37 37 VAL HA H 3.231 0.020 1 402 37 37 VAL HB H 2.234 0.020 1 403 37 37 VAL HG1 H 0.453 0.020 1 404 37 37 VAL HG2 H 0.453 0.020 1 405 37 37 VAL C C 177.788 0.100 1 406 37 37 VAL CA C 67.299 0.100 1 407 37 37 VAL CB C 31.723 0.100 1 408 37 37 VAL CG1 C 22.219 0.100 2 409 37 37 VAL N N 123.658 0.100 1 410 38 38 ASP H H 9.013 0.020 1 411 38 38 ASP HA H 4.455 0.020 1 412 38 38 ASP HB2 H 2.712 0.020 2 413 38 38 ASP HB3 H 2.712 0.020 2 414 38 38 ASP C C 181.139 0.100 1 415 38 38 ASP CA C 57.034 0.100 1 416 38 38 ASP CB C 40.347 0.100 1 417 38 38 ASP N N 119.153 0.100 1 418 39 39 ALA H H 7.950 0.020 1 419 39 39 ALA HA H 4.209 0.020 1 420 39 39 ALA HB H 1.640 0.020 1 421 39 39 ALA C C 178.545 0.100 1 422 39 39 ALA CA C 54.958 0.100 1 423 39 39 ALA CB C 17.990 0.100 1 424 39 39 ALA N N 122.566 0.100 1 425 40 40 ALA H H 7.261 0.020 1 426 40 40 ALA HA H 4.531 0.020 1 427 40 40 ALA HB H 1.595 0.020 1 428 40 40 ALA C C 177.523 0.100 1 429 40 40 ALA CA C 52.177 0.100 1 430 40 40 ALA CB C 19.853 0.100 1 431 40 40 ALA N N 118.104 0.100 1 432 41 41 GLY H H 8.067 0.020 1 433 41 41 GLY HA2 H 4.053 0.020 2 434 41 41 GLY HA3 H 3.835 0.020 2 435 41 41 GLY C C 174.362 0.100 1 436 41 41 GLY CA C 45.743 0.100 1 437 41 41 GLY N N 107.328 0.100 1 438 42 42 LEU H H 7.326 0.020 1 439 42 42 LEU HA H 4.498 0.020 1 440 42 42 LEU HB2 H 1.629 0.020 2 441 42 42 LEU HB3 H 1.463 0.020 2 442 42 42 LEU HG H 1.508 0.020 1 443 42 42 LEU HD1 H 0.882 0.020 1 444 42 42 LEU HD2 H 0.733 0.020 1 445 42 42 LEU C C 176.766 0.100 1 446 42 42 LEU CA C 53.440 0.100 1 447 42 42 LEU CB C 43.807 0.100 1 448 42 42 LEU CG C 26.683 0.100 1 449 42 42 LEU CD1 C 22.539 0.100 2 450 42 42 LEU CD2 C 25.713 0.100 2 451 42 42 LEU N N 118.370 0.100 1 452 43 43 HIS H H 8.920 0.020 1 453 43 43 HIS HA H 4.556 0.020 1 454 43 43 HIS HB2 H 3.260 0.020 2 455 43 43 HIS HB3 H 3.260 0.020 2 456 43 43 HIS HD2 H 6.887 0.020 1 457 43 43 HIS HE1 H 8.035 0.020 1 458 43 43 HIS C C 174.457 0.100 1 459 43 43 HIS CA C 57.054 0.100 1 460 43 43 HIS CB C 29.860 0.100 1 461 43 43 HIS CD2 C 118.329 0.100 1 462 43 43 HIS CE1 C 141.106 0.100 1 463 43 43 HIS N N 117.293 0.100 1 464 44 44 SER H H 7.644 0.020 1 465 44 44 SER HA H 4.063 0.020 1 466 44 44 SER HB2 H 3.831 0.020 2 467 44 44 SER HB3 H 3.789 0.020 2 468 44 44 SER C C 171.920 0.100 1 469 44 44 SER CA C 57.034 0.100 1 470 44 44 SER CB C 63.981 0.100 1 471 44 44 SER N N 110.393 0.100 1 472 45 45 LEU H H 6.549 0.020 1 473 45 45 LEU HA H 4.593 0.020 1 474 45 45 LEU HB2 H 1.104 0.020 2 475 45 45 LEU HB3 H 0.781 0.020 2 476 45 45 LEU HG H 0.881 0.020 1 477 45 45 LEU HD1 H 0.327 0.020 1 478 45 45 LEU HD2 H 0.554 0.020 1 479 45 45 LEU C C 174.760 0.100 1 480 45 45 LEU CA C 53.546 0.100 1 481 45 45 LEU CB C 45.191 0.100 1 482 45 45 LEU CG C 26.280 0.100 1 483 45 45 LEU CD1 C 26.036 0.100 2 484 45 45 LEU CD2 C 23.074 0.100 2 485 45 45 LEU N N 117.296 0.100 1 486 46 46 GLU H H 8.389 0.020 1 487 46 46 GLU HA H 4.588 0.020 1 488 46 46 GLU HB2 H 2.033 0.020 2 489 46 46 GLU HB3 H 1.743 0.020 2 490 46 46 GLU HG2 H 2.242 0.020 2 491 46 46 GLU HG3 H 2.242 0.020 2 492 46 46 GLU C C 175.422 0.100 1 493 46 46 GLU CA C 54.359 0.100 1 494 46 46 GLU CB C 32.256 0.100 1 495 46 46 GLU CG C 36.006 0.100 1 496 46 46 GLU N N 119.812 0.100 1 497 47 47 GLU H H 8.737 0.020 1 498 47 47 GLU HA H 3.566 0.020 1 499 47 47 GLU HB2 H 2.145 0.020 2 500 47 47 GLU HB3 H 2.056 0.020 2 501 47 47 GLU HG2 H 2.612 0.020 2 502 47 47 GLU HG3 H 2.372 0.020 2 503 47 47 GLU C C 177.391 0.100 1 504 47 47 GLU CA C 58.594 0.100 1 505 47 47 GLU CB C 29.594 0.100 1 506 47 47 GLU CG C 36.112 0.100 1 507 47 47 GLU N N 121.908 0.100 1 508 48 48 GLY H H 9.059 0.020 1 509 48 48 GLY HA2 H 4.387 0.020 2 510 48 48 GLY HA3 H 3.637 0.020 2 511 48 48 GLY C C 173.946 0.100 1 512 48 48 GLY CA C 45.449 0.100 1 513 48 48 GLY N N 113.495 0.100 1 514 49 49 GLN H H 7.770 0.020 1 515 49 49 GLN HA H 4.213 0.020 1 516 49 49 GLN HB2 H 2.204 0.020 2 517 49 49 GLN HB3 H 1.982 0.020 2 518 49 49 GLN HG2 H 2.428 0.020 2 519 49 49 GLN HG3 H 2.356 0.020 2 520 49 49 GLN HE21 H 6.751 0.020 2 521 49 49 GLN HE22 H 7.767 0.020 2 522 49 49 GLN C C 175.744 0.100 1 523 49 49 GLN CA C 56.993 0.100 1 524 49 49 GLN CB C 30.552 0.100 1 525 49 49 GLN CG C 34.723 0.100 1 526 49 49 GLN N N 119.986 0.100 1 527 49 49 GLN NE2 N 111.879 0.100 1 528 50 50 ASP H H 8.608 0.020 1 529 50 50 ASP HA H 5.243 0.020 1 530 50 50 ASP HB2 H 2.755 0.020 2 531 50 50 ASP HB3 H 2.646 0.020 2 532 50 50 ASP C C 175.914 0.100 1 533 50 50 ASP CA C 55.322 0.100 1 534 50 50 ASP CB C 42.636 0.100 1 535 50 50 ASP N N 125.478 0.100 1 536 51 51 VAL H H 8.793 0.020 1 537 51 51 VAL HA H 5.161 0.020 1 538 51 51 VAL HB H 2.029 0.020 1 539 51 51 VAL HG1 H 0.778 0.020 1 540 51 51 VAL HG2 H 0.718 0.020 1 541 51 51 VAL C C 172.980 0.100 1 542 51 51 VAL CA C 59.344 0.100 1 543 51 51 VAL CB C 36.833 0.100 1 544 51 51 VAL CG1 C 22.005 0.100 2 545 51 51 VAL CG2 C 20.295 0.100 2 546 51 51 VAL N N 117.833 0.100 1 547 52 52 ILE H H 8.990 0.020 1 548 52 52 ILE HA H 5.256 0.020 1 549 52 52 ILE HB H 1.524 0.020 1 550 52 52 ILE HG12 H 1.514 0.020 2 551 52 52 ILE HG13 H 0.983 0.020 2 552 52 52 ILE HG2 H 0.769 0.020 1 553 52 52 ILE HD1 H 0.810 0.020 1 554 52 52 ILE C C 174.741 0.100 1 555 52 52 ILE CA C 59.642 0.100 1 556 52 52 ILE CB C 40.775 0.100 1 557 52 52 ILE CG1 C 28.301 0.100 1 558 52 52 ILE CG2 C 17.300 0.100 1 559 52 52 ILE CD1 C 13.989 0.100 1 560 52 52 ILE N N 123.702 0.100 1 561 53 53 PHE H H 9.115 0.020 1 562 53 53 PHE HA H 5.226 0.020 1 563 53 53 PHE HB2 H 2.810 0.020 2 564 53 53 PHE HB3 H 3.185 0.020 2 565 53 53 PHE HD1 H 6.967 0.020 3 566 53 53 PHE HD2 H 6.967 0.020 3 567 53 53 PHE HE1 H 6.841 0.020 3 568 53 53 PHE HE2 H 6.841 0.020 3 569 53 53 PHE HZ H 6.845 0.020 1 570 53 53 PHE C C 171.371 0.100 1 571 53 53 PHE CA C 55.794 0.100 1 572 53 53 PHE CB C 41.678 0.100 1 573 53 53 PHE CD1 C 132.565 0.100 3 574 53 53 PHE CE1 C 130.235 0.100 3 575 53 53 PHE CZ C 128.682 0.100 1 576 53 53 PHE N N 122.138 0.100 1 577 54 54 ASP H H 8.955 0.020 1 578 54 54 ASP HA H 5.175 0.020 1 579 54 54 ASP HB2 H 2.457 0.020 2 580 54 54 ASP HB3 H 2.847 0.020 2 581 54 54 ASP C C 174.476 0.100 1 582 54 54 ASP CA C 52.157 0.100 1 583 54 54 ASP CB C 42.689 0.100 1 584 54 54 ASP N N 117.945 0.100 1 585 55 55 LEU H H 8.539 0.020 1 586 55 55 LEU HA H 5.269 0.020 1 587 55 55 LEU HB2 H 1.804 0.020 2 588 55 55 LEU HB3 H 1.566 0.020 2 589 55 55 LEU HG H 1.585 0.020 1 590 55 55 LEU HD1 H 1.011 0.020 1 591 55 55 LEU HD2 H 0.958 0.020 1 592 55 55 LEU C C 176.160 0.100 1 593 55 55 LEU CA C 54.513 0.100 1 594 55 55 LEU CB C 46.096 0.100 1 595 55 55 LEU CG C 27.669 0.100 1 596 55 55 LEU CD1 C 25.852 0.100 2 597 55 55 LEU CD2 C 25.852 0.100 2 598 55 55 LEU N N 122.822 0.100 1 599 56 56 GLU H H 9.114 0.020 1 600 56 56 GLU HA H 4.681 0.020 1 601 56 56 GLU HB2 H 1.796 0.020 2 602 56 56 GLU HB3 H 1.796 0.020 2 603 56 56 GLU HG2 H 2.118 0.020 2 604 56 56 GLU HG3 H 2.118 0.020 2 605 56 56 GLU C C 174.286 0.100 1 606 56 56 GLU CA C 55.110 0.100 1 607 56 56 GLU CB C 33.533 0.100 1 608 56 56 GLU CG C 36.861 0.100 1 609 56 56 GLU N N 127.126 0.000 1 610 57 57 GLU H H 8.602 0.020 1 611 57 57 GLU HA H 5.305 0.020 1 612 57 57 GLU HB2 H 1.925 0.020 2 613 57 57 GLU HB3 H 1.925 0.020 2 614 57 57 GLU HG2 H 2.115 0.020 2 615 57 57 GLU HG3 H 2.011 0.020 2 616 57 57 GLU C C 176.141 0.100 1 617 57 57 GLU CA C 55.322 0.100 1 618 57 57 GLU CB C 32.149 0.100 1 619 57 57 GLU CG C 36.861 0.100 1 620 57 57 GLU N N 123.991 0.100 1 621 58 58 LYS H H 8.885 0.020 1 622 58 58 LYS HA H 4.641 0.020 1 623 58 58 LYS HB2 H 1.821 0.020 2 624 58 58 LYS HB3 H 1.821 0.020 2 625 58 58 LYS HG2 H 1.375 0.020 2 626 58 58 LYS HG3 H 1.375 0.020 2 627 58 58 LYS HD2 H 1.540 0.020 2 628 58 58 LYS HD3 H 1.540 0.020 2 629 58 58 LYS HE2 H 2.766 0.020 2 630 58 58 LYS HE3 H 2.766 0.020 2 631 58 58 LYS C C 176.028 0.100 1 632 58 58 LYS CA C 56.049 0.100 1 633 58 58 LYS CB C 35.449 0.100 1 634 58 58 LYS CG C 24.997 0.100 1 635 58 58 LYS CD C 29.166 0.100 1 636 58 58 LYS CE C 41.884 0.100 1 637 58 58 LYS N N 123.941 0.100 1 638 59 59 GLN H H 9.521 0.020 1 639 59 59 GLN HA H 3.972 0.020 1 640 59 59 GLN HB2 H 2.357 0.020 2 641 59 59 GLN HB3 H 2.095 0.020 2 642 59 59 GLN HG2 H 2.395 0.020 2 643 59 59 GLN HG3 H 2.395 0.020 2 644 59 59 GLN HE21 H 7.567 0.020 2 645 59 59 GLN HE22 H 6.880 0.020 2 646 59 59 GLN C C 175.933 0.100 1 647 59 59 GLN CA C 56.819 0.100 1 648 59 59 GLN CB C 27.145 0.100 1 649 59 59 GLN CG C 34.723 0.100 1 650 59 59 GLN N N 123.860 0.100 1 651 59 59 GLN NE2 N 111.978 0.100 1 652 60 60 GLY H H 8.774 0.020 1 653 60 60 GLY HA2 H 4.178 0.020 2 654 60 60 GLY HA3 H 3.689 0.020 2 655 60 60 GLY C C 173.794 0.100 1 656 60 60 GLY CA C 45.741 0.100 1 657 60 60 GLY N N 104.690 0.100 1 658 61 61 LYS H H 7.879 0.020 1 659 61 61 LYS HA H 4.656 0.020 1 660 61 61 LYS HB2 H 1.818 0.020 2 661 61 61 LYS HB3 H 1.818 0.020 2 662 61 61 LYS HG2 H 1.264 0.020 2 663 61 61 LYS HG3 H 1.264 0.020 2 664 61 61 LYS HD2 H 1.483 0.020 2 665 61 61 LYS HD3 H 1.483 0.020 2 666 61 61 LYS HE2 H 2.696 0.020 2 667 61 61 LYS HE3 H 2.696 0.020 2 668 61 61 LYS C C 173.964 0.100 1 669 61 61 LYS CA C 55.087 0.100 1 670 61 61 LYS CB C 35.130 0.100 1 671 61 61 LYS CG C 24.997 0.100 1 672 61 61 LYS CD C 29.059 0.100 1 673 61 61 LYS CE C 42.418 0.100 1 674 61 61 LYS N N 121.572 0.100 1 675 62 62 ALA H H 8.371 0.020 1 676 62 62 ALA HA H 5.180 0.020 1 677 62 62 ALA HB H 1.481 0.020 1 678 62 62 ALA C C 176.652 0.100 1 679 62 62 ALA CA C 51.236 0.100 1 680 62 62 ALA CB C 21.184 0.100 1 681 62 62 ALA N N 125.544 0.100 1 682 63 63 TYR H H 9.100 0.020 1 683 63 63 TYR HA H 5.372 0.020 1 684 63 63 TYR HB2 H 3.196 0.020 2 685 63 63 TYR HB3 H 3.089 0.020 2 686 63 63 TYR HD1 H 7.178 0.020 3 687 63 63 TYR HD2 H 7.178 0.020 3 688 63 63 TYR HE1 H 6.702 0.020 3 689 63 63 TYR HE2 H 6.702 0.020 3 690 63 63 TYR C C 173.851 0.100 1 691 63 63 TYR CA C 56.689 0.100 1 692 63 63 TYR CB C 41.198 0.100 1 693 63 63 TYR CD2 C 133.859 0.100 3 694 63 63 TYR CE2 C 118.170 0.100 3 695 63 63 TYR N N 121.046 0.100 1 696 64 64 ALA H H 8.530 0.020 1 697 64 64 ALA HA H 5.055 0.020 1 698 64 64 ALA HB H 0.762 0.020 1 699 64 64 ALA C C 176.255 0.100 1 700 64 64 ALA CA C 51.087 0.100 1 701 64 64 ALA CB C 20.438 0.100 1 702 64 64 ALA N N 122.631 0.100 1 703 65 65 VAL H H 9.166 0.020 1 704 65 65 VAL HA H 4.736 0.020 1 705 65 65 VAL HB H 2.351 0.020 1 706 65 65 VAL HG1 H 1.019 0.020 1 707 65 65 VAL HG2 H 0.819 0.020 1 708 65 65 VAL C C 174.892 0.100 1 709 65 65 VAL CA C 59.063 0.100 1 710 65 65 VAL CB C 36.195 0.100 1 711 65 65 VAL CG1 C 22.432 0.100 2 712 65 65 VAL CG2 C 18.692 0.100 2 713 65 65 VAL N N 114.139 0.100 1 714 66 66 ASN H H 8.869 0.020 1 715 66 66 ASN HA H 4.348 0.020 1 716 66 66 ASN HB2 H 3.091 0.020 2 717 66 66 ASN HB3 H 2.706 0.020 2 718 66 66 ASN HD21 H 8.253 0.020 2 719 66 66 ASN HD22 H 6.809 0.020 2 720 66 66 ASN C C 175.214 0.100 1 721 66 66 ASN CA C 53.183 0.100 1 722 66 66 ASN CB C 36.621 0.100 1 723 66 66 ASN N N 118.454 0.100 1 724 66 66 ASN ND2 N 112.333 0.100 1 725 67 67 LEU H H 8.499 0.020 1 726 67 67 LEU HA H 4.503 0.020 1 727 67 67 LEU HB2 H 1.486 0.020 2 728 67 67 LEU HB3 H 1.182 0.020 2 729 67 67 LEU HG H 1.538 0.020 1 730 67 67 LEU HD1 H 0.610 0.020 1 731 67 67 LEU HD2 H 0.561 0.020 1 732 67 67 LEU C C 177.561 0.100 1 733 67 67 LEU CA C 56.134 0.100 1 734 67 67 LEU CB C 43.221 0.100 1 735 67 67 LEU CG C 27.135 0.100 1 736 67 67 LEU CD1 C 25.746 0.100 2 737 67 67 LEU CD2 C 23.715 0.100 2 738 67 67 LEU N N 118.296 0.100 1 739 68 68 ARG H H 9.383 0.020 1 740 68 68 ARG HA H 4.575 0.020 1 741 68 68 ARG HB2 H 2.047 0.020 2 742 68 68 ARG HB3 H 1.663 0.020 2 743 68 68 ARG HG2 H 1.318 0.020 2 744 68 68 ARG HG3 H 1.318 0.020 2 745 68 68 ARG HD2 H 3.222 0.020 2 746 68 68 ARG HD3 H 2.942 0.020 2 747 68 68 ARG C C 174.703 0.100 1 748 68 68 ARG CA C 55.341 0.100 1 749 68 68 ARG CB C 34.172 0.100 1 750 68 68 ARG CG C 26.387 0.100 1 751 68 68 ARG CD C 44.449 0.100 1 752 68 68 ARG N N 123.530 0.100 1 753 69 69 ILE H H 8.580 0.020 1 754 69 69 ILE HA H 4.463 0.020 1 755 69 69 ILE HB H 2.038 0.020 1 756 69 69 ILE HG12 H 1.453 0.020 2 757 69 69 ILE HG13 H 1.383 0.020 2 758 69 69 ILE HG2 H 1.012 0.020 1 759 69 69 ILE HD1 H 0.766 0.020 1 760 69 69 ILE C C 175.801 0.100 1 761 69 69 ILE CA C 60.220 0.100 1 762 69 69 ILE CB C 38.005 0.100 1 763 69 69 ILE CG1 C 27.135 0.100 1 764 69 69 ILE CG2 C 17.944 0.100 1 765 69 69 ILE CD1 C 11.531 0.100 1 766 69 69 ILE N N 120.665 0.100 1 767 70 70 LYS H H 7.868 0.020 1 768 70 70 LYS HA H 4.116 0.020 1 769 70 70 LYS HB2 H 1.728 0.020 2 770 70 70 LYS HB3 H 1.539 0.020 2 771 70 70 LYS HG2 H 1.429 0.020 2 772 70 70 LYS HG3 H 1.429 0.020 2 773 70 70 LYS HD2 H 1.675 0.020 2 774 70 70 LYS HD3 H 1.675 0.020 2 775 70 70 LYS HE2 H 3.027 0.020 2 776 70 70 LYS HE3 H 3.027 0.020 2 777 70 70 LYS C C 180.877 0.100 1 778 70 70 LYS CA C 58.391 0.100 1 779 70 70 LYS CB C 34.448 0.100 1 780 70 70 LYS CG C 25.389 0.100 1 781 70 70 LYS CD C 29.919 0.100 1 782 70 70 LYS CE C 42.213 0.100 1 783 70 70 LYS N N 131.862 0.100 1 stop_ save_