data_15735 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; truncated AcrA from Campylobacter jejuni for glycosylation studies ; _BMRB_accession_number 15735 _BMRB_flat_file_name bmr15735.str _Entry_type original _Submission_date 2008-04-17 _Accession_date 2008-04-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Structure an chemical shifts of truncated AcrA from Campylobacter jejuni for glycosylation studies ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slynko Vadim . . 2 Schubert Mario . . 3 Numao Shin . . 4 Kowarik Michael . . 5 Aebi Markus . . 6 Allain Frederic . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 614 "13C chemical shifts" 332 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-01-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15737 'AcrA(61-210DD), N-glycosylated form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure determination of a segmentally labeled glycoprotein using in vitro glycosylation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19154179 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slynko Vadim . . 2 Schubert Mario . . 3 Numao Shin . . 4 Kowarik Michael . . 5 Aebi Markus . . 6 Allain Frederic . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 131 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1274 _Page_last 1281 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AcrA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $AcrA(61-210DD) 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_AcrA(61-210DD) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AcrA(61-210DD) _Molecular_mass 12748.376 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; DVIIKPQVSGVIVNKLFKAG DKVKKGQTLFIIEQDQASKD FNRSKALFSQSAISQKEYDS SLATLDHTEIKAPFDGTIGD ALVNIGDYVSASTTELVRVT NLNPIYADGSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 ILE 4 ILE 5 LYS 6 PRO 7 GLN 8 VAL 9 SER 10 GLY 11 VAL 12 ILE 13 VAL 14 ASN 15 LYS 16 LEU 17 PHE 18 LYS 19 ALA 20 GLY 21 ASP 22 LYS 23 VAL 24 LYS 25 LYS 26 GLY 27 GLN 28 THR 29 LEU 30 PHE 31 ILE 32 ILE 33 GLU 34 GLN 35 ASP 36 GLN 37 ALA 38 SER 39 LYS 40 ASP 41 PHE 42 ASN 43 ARG 44 SER 45 LYS 46 ALA 47 LEU 48 PHE 49 SER 50 GLN 51 SER 52 ALA 53 ILE 54 SER 55 GLN 56 LYS 57 GLU 58 TYR 59 ASP 60 SER 61 SER 62 LEU 63 ALA 64 THR 65 LEU 66 ASP 67 HIS 68 THR 69 GLU 70 ILE 71 LYS 72 ALA 73 PRO 74 PHE 75 ASP 76 GLY 77 THR 78 ILE 79 GLY 80 ASP 81 ALA 82 LEU 83 VAL 84 ASN 85 ILE 86 GLY 87 ASP 88 TYR 89 VAL 90 SER 91 ALA 92 SER 93 THR 94 THR 95 GLU 96 LEU 97 VAL 98 ARG 99 VAL 100 THR 101 ASN 102 LEU 103 ASN 104 PRO 105 ILE 106 TYR 107 ALA 108 ASP 109 GLY 110 SER 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS 116 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 15737 "AcrA (61-210DD)" 100.00 116 100.00 100.00 3.61e-77 PDB 2K32 "Truncated Acra From Campylobacter Jejuni For Glycosylation Studies" 100.00 116 100.00 100.00 3.61e-77 PDB 2K33 "Solution Structure Of An N-Glycosylated Protein Using In Vitro Glycosylation" 100.00 116 100.00 100.00 3.61e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AcrA(61-210DD) 'Campylobacter jejuni' 197 Bacteria . Campylobacter jejuni 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 $AcrA(61-210DD) 'recombinant technology' . Escherichia coli BL21(DE3) pET24b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N sample H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AcrA(61-210DD) 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AcrA(61-210DD) 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AcrA(61-210DD) 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 8 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ATNOSCANDID _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert, Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 50 . mM pH 6.4 . pH pressure 1 . atm temperature 303 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 ASP CA C 54.294 0.200 1 2 2 2 VAL H H 8.608 0.005 1 3 2 2 VAL HA H 4.472 0.020 1 4 2 2 VAL HB H 2.007 0.004 1 5 2 2 VAL HG1 H 0.930 0.001 2 6 2 2 VAL HG2 H 0.839 0.003 2 7 2 2 VAL CA C 61.161 0.011 1 8 2 2 VAL CB C 35.825 0.200 1 9 2 2 VAL CG1 C 21.611 0.005 2 10 2 2 VAL CG2 C 21.236 0.054 2 11 2 2 VAL N N 117.995 0.011 1 12 3 3 ILE H H 8.424 0.003 1 13 3 3 ILE HA H 4.489 0.012 1 14 3 3 ILE HB H 1.693 0.002 1 15 3 3 ILE HD1 H 0.753 0.002 1 16 3 3 ILE HG12 H 1.476 0.005 2 17 3 3 ILE HG13 H 0.875 0.002 2 18 3 3 ILE HG2 H 0.683 0.004 1 19 3 3 ILE CA C 60.273 0.037 1 20 3 3 ILE CB C 38.595 0.200 1 21 3 3 ILE CD1 C 13.201 0.005 1 22 3 3 ILE CG1 C 28.090 0.019 1 23 3 3 ILE CG2 C 18.202 0.200 1 24 3 3 ILE N N 125.647 0.046 1 25 4 4 ILE H H 8.531 0.005 1 26 4 4 ILE HA H 3.990 0.020 1 27 4 4 ILE HB H 1.723 0.020 1 28 4 4 ILE HD1 H 0.468 0.020 1 29 4 4 ILE HG12 H 1.301 0.020 2 30 4 4 ILE HG13 H 1.025 0.020 2 31 4 4 ILE HG2 H 0.710 0.020 1 32 4 4 ILE CA C 61.656 0.018 1 33 4 4 ILE CB C 38.183 0.200 1 34 4 4 ILE CD1 C 13.150 0.200 1 35 4 4 ILE CG1 C 27.648 0.006 1 36 4 4 ILE CG2 C 17.489 0.200 1 37 4 4 ILE N N 127.472 0.055 1 38 5 5 LYS H H 8.277 0.006 1 39 5 5 LYS HA H 5.164 0.003 1 40 5 5 LYS HB2 H 1.432 0.006 2 41 5 5 LYS HB3 H 1.380 0.004 2 42 5 5 LYS HD2 H 1.350 0.002 2 43 5 5 LYS HD3 H 1.305 0.001 2 44 5 5 LYS HE2 H 2.751 0.001 2 45 5 5 LYS HE3 H 2.750 0.020 2 46 5 5 LYS HG2 H 1.237 0.001 2 47 5 5 LYS HG3 H 1.122 0.001 2 48 5 5 LYS CA C 53.440 0.045 1 49 5 5 LYS CB C 33.808 0.048 1 50 5 5 LYS CD C 29.544 0.051 1 51 5 5 LYS CE C 42.686 0.064 1 52 5 5 LYS CG C 25.526 0.048 1 53 5 5 LYS N N 126.697 0.036 1 54 6 6 PRO HA H 4.370 0.003 1 55 6 6 PRO HB2 H 2.404 0.004 2 56 6 6 PRO HB3 H 1.742 0.005 2 57 6 6 PRO HD2 H 3.905 0.006 2 58 6 6 PRO HD3 H 3.709 0.005 2 59 6 6 PRO HG2 H 1.998 0.020 2 60 6 6 PRO HG3 H 1.559 0.020 2 61 6 6 PRO CA C 62.493 0.073 1 62 6 6 PRO CB C 32.091 0.059 1 63 6 6 PRO CD C 50.288 0.094 1 64 6 6 PRO CG C 26.910 0.025 1 65 7 7 GLN H H 9.334 0.007 1 66 7 7 GLN HA H 4.348 0.077 1 67 7 7 GLN HB2 H 2.137 0.003 2 68 7 7 GLN HB3 H 1.996 0.001 2 69 7 7 GLN HE21 H 7.527 0.001 2 70 7 7 GLN HE22 H 6.749 0.020 2 71 7 7 GLN HG2 H 2.445 0.062 2 72 7 7 GLN HG3 H 2.272 0.018 2 73 7 7 GLN CA C 56.384 0.200 1 74 7 7 GLN CB C 28.934 0.048 1 75 7 7 GLN CG C 34.060 0.040 1 76 7 7 GLN N N 119.944 0.200 1 77 7 7 GLN NE2 N 112.073 0.045 1 78 8 8 VAL H H 7.021 0.005 1 79 8 8 VAL HA H 4.476 0.006 1 80 8 8 VAL HB H 2.118 0.004 1 81 8 8 VAL HG1 H 0.796 0.020 2 82 8 8 VAL HG2 H 0.527 0.002 2 83 8 8 VAL CA C 58.999 0.094 1 84 8 8 VAL CB C 35.347 0.067 1 85 8 8 VAL CG1 C 21.853 0.200 2 86 8 8 VAL CG2 C 18.083 0.086 2 87 8 8 VAL N N 111.118 0.035 1 88 9 9 SER H H 8.155 0.008 1 89 9 9 SER HA H 4.945 0.003 1 90 9 9 SER HB2 H 4.178 0.003 2 91 9 9 SER HB3 H 3.745 0.005 2 92 9 9 SER CA C 56.704 0.051 1 93 9 9 SER CB C 64.645 0.063 1 94 9 9 SER N N 114.983 0.031 1 95 10 10 GLY H H 7.981 0.005 1 96 10 10 GLY HA2 H 4.416 0.007 2 97 10 10 GLY HA3 H 3.643 0.005 2 98 10 10 GLY CA C 45.433 0.027 1 99 10 10 GLY N N 108.602 0.037 1 100 11 11 VAL H H 8.018 0.006 1 101 11 11 VAL HA H 4.740 0.007 1 102 11 11 VAL HB H 1.747 0.001 1 103 11 11 VAL HG1 H 0.918 0.002 2 104 11 11 VAL HG2 H 0.705 0.020 2 105 11 11 VAL CA C 60.580 0.095 1 106 11 11 VAL CB C 35.124 0.016 1 107 11 11 VAL CG1 C 22.266 0.200 2 108 11 11 VAL CG2 C 21.191 0.200 2 109 11 11 VAL N N 118.346 0.034 1 110 12 12 ILE H H 8.452 0.004 1 111 12 12 ILE HA H 4.042 0.003 1 112 12 12 ILE HB H 2.300 0.005 1 113 12 12 ILE HD1 H 0.258 0.003 1 114 12 12 ILE HG12 H 1.448 0.020 2 115 12 12 ILE HG13 H 1.115 0.002 2 116 12 12 ILE HG2 H 0.802 0.020 1 117 12 12 ILE CA C 60.400 0.059 1 118 12 12 ILE CB C 35.725 0.009 1 119 12 12 ILE CD1 C 9.946 0.200 1 120 12 12 ILE CG1 C 25.554 0.200 1 121 12 12 ILE CG2 C 17.898 0.200 1 122 12 12 ILE N N 125.267 0.069 1 123 13 13 VAL H H 8.900 0.008 1 124 13 13 VAL HA H 4.492 0.005 1 125 13 13 VAL HB H 2.022 0.003 1 126 13 13 VAL HG1 H 0.841 0.003 2 127 13 13 VAL HG2 H 0.675 0.002 2 128 13 13 VAL CA C 62.168 0.067 1 129 13 13 VAL CB C 33.406 0.064 1 130 13 13 VAL CG1 C 21.062 0.200 2 131 13 13 VAL CG2 C 20.322 0.054 2 132 13 13 VAL N N 124.539 0.022 1 133 14 14 ASN H H 7.649 0.006 1 134 14 14 ASN HA H 4.805 0.002 1 135 14 14 ASN HB2 H 2.578 0.004 2 136 14 14 ASN HB3 H 2.300 0.003 2 137 14 14 ASN HD21 H 7.298 0.004 2 138 14 14 ASN HD22 H 6.838 0.002 2 139 14 14 ASN CA C 52.950 0.036 1 140 14 14 ASN CB C 42.149 0.037 1 141 14 14 ASN N N 115.008 0.013 1 142 14 14 ASN ND2 N 109.605 0.030 1 143 15 15 LYS H H 8.393 0.005 1 144 15 15 LYS HA H 4.640 0.003 1 145 15 15 LYS HB2 H 1.565 0.002 2 146 15 15 LYS HB3 H 1.368 0.001 2 147 15 15 LYS HD2 H 1.349 0.020 2 148 15 15 LYS HD3 H 1.200 0.020 2 149 15 15 LYS HE2 H 2.746 0.020 2 150 15 15 LYS HE3 H 2.577 0.020 2 151 15 15 LYS CA C 55.987 0.047 1 152 15 15 LYS CB C 35.412 0.018 1 153 15 15 LYS CD C 29.764 0.003 1 154 15 15 LYS CE C 41.641 0.014 1 155 15 15 LYS N N 123.820 0.031 1 156 16 16 LEU H H 8.015 0.005 1 157 16 16 LEU HA H 4.983 0.379 1 158 16 16 LEU HB2 H 1.936 0.020 2 159 16 16 LEU HB3 H 1.365 0.004 2 160 16 16 LEU HD1 H 0.678 0.020 2 161 16 16 LEU HD2 H 0.604 0.020 2 162 16 16 LEU HG H 1.195 0.020 1 163 16 16 LEU CA C 55.202 0.012 1 164 16 16 LEU CB C 41.471 0.040 1 165 16 16 LEU CD1 C 24.569 0.200 2 166 16 16 LEU CD2 C 25.553 0.200 2 167 16 16 LEU CG C 28.302 0.200 1 168 16 16 LEU N N 126.200 0.014 1 169 17 17 PHE H H 6.522 0.005 1 170 17 17 PHE HA H 4.858 0.001 1 171 17 17 PHE HB2 H 2.935 0.002 2 172 17 17 PHE HB3 H 2.809 0.009 2 173 17 17 PHE HD1 H 6.777 0.002 3 174 17 17 PHE HD2 H 6.777 0.002 3 175 17 17 PHE HE1 H 6.802 0.020 3 176 17 17 PHE HE2 H 6.802 0.020 3 177 17 17 PHE HZ H 7.032 0.002 1 178 17 17 PHE CA C 55.675 0.046 1 179 17 17 PHE CB C 41.329 0.056 1 180 17 17 PHE N N 113.650 0.032 1 181 18 18 LYS H H 8.648 0.006 1 182 18 18 LYS HA H 4.325 0.005 1 183 18 18 LYS HB2 H 1.717 0.006 2 184 18 18 LYS HB3 H 1.669 0.001 2 185 18 18 LYS HD2 H 1.669 0.020 2 186 18 18 LYS HD3 H 1.676 0.020 2 187 18 18 LYS HE2 H 2.937 0.003 2 188 18 18 LYS HE3 H 2.807 0.003 2 189 18 18 LYS HG2 H 1.375 0.004 2 190 18 18 LYS HG3 H 1.278 0.002 2 191 18 18 LYS CA C 54.442 0.028 1 192 18 18 LYS CB C 35.233 0.028 1 193 18 18 LYS CD C 27.593 0.019 1 194 18 18 LYS CE C 41.563 0.195 1 195 18 18 LYS CG C 24.469 0.068 1 196 18 18 LYS N N 120.586 0.016 1 197 19 19 ALA H H 8.396 0.006 1 198 19 19 ALA HA H 3.956 0.002 1 199 19 19 ALA HB H 1.281 0.003 1 200 19 19 ALA CA C 54.151 0.038 1 201 19 19 ALA CB C 18.681 0.263 1 202 19 19 ALA N N 123.901 0.018 1 203 20 20 GLY H H 8.806 0.004 1 204 20 20 GLY HA2 H 4.299 0.005 2 205 20 20 GLY HA3 H 3.523 0.005 2 206 20 20 GLY CA C 45.190 0.048 1 207 20 20 GLY N N 112.460 0.021 1 208 21 21 ASP H H 7.923 0.006 1 209 21 21 ASP HA H 4.489 0.002 1 210 21 21 ASP HB2 H 2.787 0.002 2 211 21 21 ASP HB3 H 2.535 0.002 2 212 21 21 ASP CA C 55.477 0.054 1 213 21 21 ASP CB C 41.593 0.073 1 214 21 21 ASP N N 121.531 0.025 1 215 22 22 LYS H H 8.292 0.004 1 216 22 22 LYS HA H 4.861 0.004 1 217 22 22 LYS HB2 H 1.736 0.012 2 218 22 22 LYS HB3 H 1.738 0.011 2 219 22 22 LYS HD2 H 1.608 0.004 2 220 22 22 LYS HD3 H 1.613 0.020 2 221 22 22 LYS HE2 H 2.907 0.002 2 222 22 22 LYS HE3 H 2.907 0.002 2 223 22 22 LYS HG2 H 1.493 0.002 2 224 22 22 LYS HG3 H 1.369 0.004 2 225 22 22 LYS CA C 55.789 0.059 1 226 22 22 LYS CB C 31.948 0.025 1 227 22 22 LYS CD C 29.272 0.014 1 228 22 22 LYS CE C 42.492 0.006 1 229 22 22 LYS CG C 25.267 0.033 1 230 22 22 LYS N N 120.223 0.020 1 231 23 23 VAL H H 8.929 0.006 1 232 23 23 VAL HA H 4.828 0.003 1 233 23 23 VAL HB H 1.627 0.003 1 234 23 23 VAL HG1 H 0.575 0.003 2 235 23 23 VAL HG2 H 0.471 0.020 2 236 23 23 VAL CA C 58.619 0.026 1 237 23 23 VAL CB C 34.776 0.027 1 238 23 23 VAL CG1 C 22.017 0.019 2 239 23 23 VAL CG2 C 18.167 0.200 2 240 23 23 VAL N N 117.770 0.034 1 241 24 24 LYS H H 7.952 0.007 1 242 24 24 LYS HA H 4.828 0.005 1 243 24 24 LYS HB2 H 1.723 0.006 2 244 24 24 LYS HB3 H 1.555 0.003 2 245 24 24 LYS HD2 H 1.587 0.001 2 246 24 24 LYS HD3 H 1.591 0.001 2 247 24 24 LYS HE2 H 2.931 0.011 2 248 24 24 LYS HE3 H 2.937 0.005 2 249 24 24 LYS HG2 H 1.380 0.010 2 250 24 24 LYS HG3 H 1.381 0.009 2 251 24 24 LYS CA C 53.316 0.059 1 252 24 24 LYS CB C 35.370 0.042 1 253 24 24 LYS CD C 29.095 0.058 1 254 24 24 LYS CE C 41.831 0.065 1 255 24 24 LYS CG C 24.792 0.011 1 256 24 24 LYS N N 121.890 0.126 1 257 25 25 LYS H H 8.903 0.008 1 258 25 25 LYS HA H 3.152 0.002 1 259 25 25 LYS HB2 H 1.676 0.005 2 260 25 25 LYS HB3 H 1.522 0.004 2 261 25 25 LYS HD2 H 1.652 0.002 2 262 25 25 LYS HE2 H 2.698 0.008 2 263 25 25 LYS HE3 H 2.657 0.006 2 264 25 25 LYS HG2 H 1.127 0.003 2 265 25 25 LYS HG3 H 1.074 0.003 2 266 25 25 LYS CA C 58.780 0.033 1 267 25 25 LYS CB C 32.788 0.044 1 268 25 25 LYS CD C 29.893 0.052 1 269 25 25 LYS CE C 41.109 0.063 1 270 25 25 LYS CG C 24.576 0.033 1 271 25 25 LYS N N 121.717 0.067 1 272 26 26 GLY H H 8.887 0.004 1 273 26 26 GLY HA2 H 4.277 0.005 2 274 26 26 GLY HA3 H 3.462 0.002 2 275 26 26 GLY CA C 45.387 0.031 1 276 26 26 GLY N N 115.271 0.024 1 277 27 27 GLN H H 8.423 0.004 1 278 27 27 GLN HA H 4.134 0.003 1 279 27 27 GLN HB2 H 2.294 0.002 2 280 27 27 GLN HB3 H 1.799 0.002 2 281 27 27 GLN HE21 H 7.917 0.001 2 282 27 27 GLN HE22 H 7.219 0.003 2 283 27 27 GLN HG2 H 2.354 0.001 2 284 27 27 GLN HG3 H 2.165 0.020 2 285 27 27 GLN CA C 56.461 0.035 1 286 27 27 GLN CB C 30.655 0.035 1 287 27 27 GLN CG C 33.002 0.026 1 288 27 27 GLN N N 123.160 0.044 1 289 27 27 GLN NE2 N 112.198 0.012 1 290 28 28 THR H H 9.094 0.009 1 291 28 28 THR HA H 3.884 0.003 1 292 28 28 THR HB H 3.972 0.004 1 293 28 28 THR HG2 H 1.061 0.003 1 294 28 28 THR CA C 66.017 0.070 1 295 28 28 THR CB C 68.577 0.049 1 296 28 28 THR CG2 C 23.675 0.022 1 297 28 28 THR N N 124.723 0.019 1 298 29 29 LEU H H 9.499 0.005 1 299 29 29 LEU HA H 4.373 0.003 1 300 29 29 LEU HB2 H 1.520 0.006 2 301 29 29 LEU HB3 H 1.015 0.005 2 302 29 29 LEU HD1 H 0.312 0.002 2 303 29 29 LEU HD2 H 0.281 0.003 2 304 29 29 LEU HG H 1.776 0.001 1 305 29 29 LEU CA C 55.960 0.041 1 306 29 29 LEU CB C 44.601 0.051 1 307 29 29 LEU CD1 C 25.632 0.002 2 308 29 29 LEU CD2 C 21.382 0.006 2 309 29 29 LEU CG C 26.279 0.015 1 310 29 29 LEU N N 125.894 0.027 1 311 30 30 PHE H H 7.572 0.005 1 312 30 30 PHE HA H 5.360 0.003 1 313 30 30 PHE HB2 H 3.063 0.003 2 314 30 30 PHE HB3 H 2.435 0.002 2 315 30 30 PHE HD1 H 7.140 0.003 3 316 30 30 PHE HD2 H 7.140 0.003 3 317 30 30 PHE HE1 H 7.034 0.001 3 318 30 30 PHE HE2 H 7.034 0.001 3 319 30 30 PHE HZ H 7.271 0.002 1 320 30 30 PHE CA C 55.655 0.045 1 321 30 30 PHE CB C 45.053 0.025 1 322 30 30 PHE N N 111.166 0.031 1 323 31 31 ILE H H 7.850 0.005 1 324 31 31 ILE HA H 4.808 0.004 1 325 31 31 ILE HB H 1.541 0.005 1 326 31 31 ILE HD1 H 0.753 0.001 1 327 31 31 ILE HG12 H 1.360 0.002 2 328 31 31 ILE HG13 H 1.006 0.002 2 329 31 31 ILE HG2 H 0.665 0.002 1 330 31 31 ILE CA C 60.159 0.038 1 331 31 31 ILE CB C 39.584 0.029 1 332 31 31 ILE CD1 C 12.250 0.089 1 333 31 31 ILE CG1 C 27.779 0.040 1 334 31 31 ILE CG2 C 17.760 0.028 1 335 31 31 ILE N N 119.419 0.046 1 336 32 32 ILE H H 9.095 0.006 1 337 32 32 ILE HA H 4.830 0.001 1 338 32 32 ILE HB H 1.257 0.007 1 339 32 32 ILE HD1 H 0.379 0.006 1 340 32 32 ILE HG12 H 1.194 0.020 2 341 32 32 ILE HG13 H 0.589 0.020 2 342 32 32 ILE HG2 H 0.351 0.008 1 343 32 32 ILE CA C 59.205 0.131 1 344 32 32 ILE CB C 42.206 0.013 1 345 32 32 ILE CD1 C 14.809 0.200 1 346 32 32 ILE CG1 C 28.806 0.018 1 347 32 32 ILE CG2 C 16.285 0.200 1 348 32 32 ILE N N 127.930 0.048 1 349 33 33 GLU H H 9.089 0.006 1 350 33 33 GLU HA H 4.674 0.010 1 351 33 33 GLU HB2 H 1.996 0.006 2 352 33 33 GLU HB3 H 1.743 0.004 2 353 33 33 GLU HG2 H 2.290 0.158 2 354 33 33 GLU HG3 H 2.290 0.158 2 355 33 33 GLU CA C 55.047 0.010 1 356 33 33 GLU CB C 31.851 0.066 1 357 33 33 GLU CG C 33.802 2.348 1 358 33 33 GLU N N 128.159 0.050 1 359 34 34 GLN H H 8.705 0.007 1 360 34 34 GLN HA H 4.362 0.004 1 361 34 34 GLN HB2 H 2.051 0.002 2 362 34 34 GLN HB3 H 1.941 0.011 2 363 34 34 GLN HE21 H 7.441 0.002 2 364 34 34 GLN HE22 H 6.815 0.003 2 365 34 34 GLN HG2 H 2.305 0.004 2 366 34 34 GLN HG3 H 2.306 0.004 2 367 34 34 GLN CA C 56.933 0.056 1 368 34 34 GLN CB C 30.273 0.066 1 369 34 34 GLN CG C 34.500 0.020 1 370 34 34 GLN N N 128.144 0.022 1 371 34 34 GLN NE2 N 111.211 0.018 1 372 35 35 ASP H H 8.488 0.005 1 373 35 35 ASP HA H 4.608 0.004 1 374 35 35 ASP HB2 H 2.711 0.004 2 375 35 35 ASP HB3 H 2.648 0.003 2 376 35 35 ASP CA C 54.124 0.073 1 377 35 35 ASP CB C 41.702 0.058 1 378 35 35 ASP N N 122.441 0.036 1 379 36 36 GLN H H 8.604 0.007 1 380 36 36 GLN HA H 4.021 0.002 1 381 36 36 GLN HB2 H 2.055 0.003 2 382 36 36 GLN HB3 H 1.934 0.005 2 383 36 36 GLN HE21 H 7.621 0.005 2 384 36 36 GLN HE22 H 6.820 0.002 2 385 36 36 GLN HG2 H 2.323 0.001 2 386 36 36 GLN HG3 H 2.268 0.013 2 387 36 36 GLN CA C 57.273 0.077 1 388 36 36 GLN CB C 29.266 0.038 1 389 36 36 GLN CG C 33.903 0.023 1 390 36 36 GLN N N 123.042 0.032 1 391 36 36 GLN NE2 N 113.065 0.031 1 392 37 37 ALA H H 8.313 0.005 1 393 37 37 ALA HA H 4.212 0.004 1 394 37 37 ALA HB H 1.364 0.004 1 395 37 37 ALA CA C 53.708 0.024 1 396 37 37 ALA CB C 18.949 0.050 1 397 37 37 ALA N N 122.748 0.046 1 398 38 38 SER H H 7.949 0.005 1 399 38 38 SER HA H 4.285 0.011 1 400 38 38 SER HB2 H 3.926 0.025 2 401 38 38 SER HB3 H 3.853 0.018 2 402 38 38 SER CA C 59.468 0.063 1 403 38 38 SER CB C 63.874 0.094 1 404 38 38 SER N N 113.828 0.023 1 405 39 39 LYS H H 8.107 0.009 1 406 39 39 LYS HA H 4.124 0.008 1 407 39 39 LYS HB2 H 1.720 0.006 2 408 39 39 LYS HB3 H 1.720 0.006 2 409 39 39 LYS HD2 H 1.571 0.003 2 410 39 39 LYS HD3 H 1.571 0.003 2 411 39 39 LYS HE2 H 2.885 0.020 2 412 39 39 LYS HE3 H 2.884 0.001 2 413 39 39 LYS HG2 H 1.353 0.005 2 414 39 39 LYS HG3 H 1.288 0.003 2 415 39 39 LYS CA C 57.821 0.036 1 416 39 39 LYS CB C 32.978 0.070 1 417 39 39 LYS CD C 29.354 0.042 1 418 39 39 LYS CE C 42.505 0.043 1 419 39 39 LYS CG C 24.926 0.045 1 420 39 39 LYS N N 122.900 0.094 1 421 40 40 ASP H H 8.173 0.011 1 422 40 40 ASP HA H 4.477 0.008 1 423 40 40 ASP HB2 H 2.631 0.003 2 424 40 40 ASP HB3 H 2.534 0.005 2 425 40 40 ASP CA C 55.164 0.024 1 426 40 40 ASP CB C 41.359 0.025 1 427 40 40 ASP N N 119.696 0.032 1 428 41 41 PHE H H 8.022 0.006 1 429 41 41 PHE HA H 4.376 0.005 1 430 41 41 PHE HB2 H 3.073 0.004 2 431 41 41 PHE HB3 H 3.073 0.004 2 432 41 41 PHE HD1 H 7.183 0.011 3 433 41 41 PHE HD2 H 7.183 0.011 3 434 41 41 PHE CA C 59.354 0.038 1 435 41 41 PHE CB C 39.414 0.021 1 436 41 41 PHE N N 121.310 0.030 1 437 42 42 ASN H H 8.247 0.008 1 438 42 42 ASN HA H 4.483 0.015 1 439 42 42 ASN HB2 H 2.734 0.004 2 440 42 42 ASN HB3 H 2.697 0.006 2 441 42 42 ASN HD21 H 7.591 0.005 2 442 42 42 ASN HD22 H 6.870 0.002 2 443 42 42 ASN CA C 54.383 0.062 1 444 42 42 ASN CB C 38.853 0.067 1 445 42 42 ASN N N 119.282 0.079 1 446 42 42 ASN ND2 N 112.899 0.033 1 447 43 43 ARG H H 8.048 0.010 1 448 43 43 ARG HA H 4.130 0.009 1 449 43 43 ARG HB2 H 1.837 0.005 2 450 43 43 ARG HB3 H 1.753 0.002 2 451 43 43 ARG HD2 H 3.116 0.001 2 452 43 43 ARG HD3 H 3.116 0.001 2 453 43 43 ARG HG2 H 1.590 0.002 2 454 43 43 ARG HG3 H 1.540 0.001 2 455 43 43 ARG CA C 57.429 0.171 1 456 43 43 ARG CB C 30.503 0.112 1 457 43 43 ARG CD C 43.563 0.016 1 458 43 43 ARG CG C 27.526 0.032 1 459 43 43 ARG N N 121.050 0.143 1 460 44 44 SER H H 8.111 0.005 1 461 44 44 SER HA H 4.262 0.004 1 462 44 44 SER HB2 H 3.888 0.047 2 463 44 44 SER HB3 H 3.829 0.003 2 464 44 44 SER CA C 59.660 0.057 1 465 44 44 SER CB C 63.810 0.004 1 466 44 44 SER N N 115.587 0.039 1 467 45 45 LYS H H 7.968 0.010 1 468 45 45 LYS HA H 4.132 0.008 1 469 45 45 LYS HB2 H 1.745 0.002 2 470 45 45 LYS HE2 H 2.876 0.020 2 471 45 45 LYS HE3 H 2.876 0.020 2 472 45 45 LYS CA C 57.193 0.041 1 473 45 45 LYS CB C 32.534 0.209 1 474 45 45 LYS CE C 42.257 0.200 1 475 45 45 LYS N N 122.205 0.196 1 476 46 46 ALA H H 7.936 0.006 1 477 46 46 ALA HA H 4.179 0.033 1 478 46 46 ALA HB H 1.292 0.022 1 479 46 46 ALA CA C 53.196 0.033 1 480 46 46 ALA CB C 19.279 0.048 1 481 46 46 ALA N N 123.430 0.187 1 482 47 47 LEU H H 7.873 0.006 1 483 47 47 LEU HA H 4.147 0.008 1 484 47 47 LEU HB2 H 1.468 0.003 2 485 47 47 LEU HB3 H 1.328 0.001 2 486 47 47 LEU HD1 H 0.792 0.001 2 487 47 47 LEU HD2 H 0.738 0.001 2 488 47 47 LEU HG H 1.467 0.001 1 489 47 47 LEU CA C 55.854 0.049 1 490 47 47 LEU CB C 42.536 0.085 1 491 47 47 LEU CD1 C 25.125 0.006 2 492 47 47 LEU CD2 C 23.633 0.027 2 493 47 47 LEU CG C 27.224 0.022 1 494 47 47 LEU N N 119.760 0.143 1 495 48 48 PHE H H 7.960 0.005 1 496 48 48 PHE HA H 4.540 0.005 1 497 48 48 PHE HB2 H 3.103 0.002 2 498 48 48 PHE HB3 H 2.969 0.007 2 499 48 48 PHE HD1 H 7.164 0.020 3 500 48 48 PHE HD2 H 7.164 0.020 3 501 48 48 PHE CA C 58.150 0.009 1 502 48 48 PHE CB C 39.499 0.127 1 503 48 48 PHE N N 119.481 0.036 1 504 49 49 SER H H 8.011 0.004 1 505 49 49 SER HA H 4.333 0.020 1 506 49 49 SER CA C 58.675 0.033 1 507 49 49 SER N N 116.263 0.016 1 508 50 50 GLN H H 8.252 0.002 1 509 50 50 GLN HA H 4.250 0.020 1 510 50 50 GLN HB2 H 2.087 0.020 2 511 50 50 GLN HB3 H 1.951 0.020 2 512 50 50 GLN HE21 H 7.437 0.020 2 513 50 50 GLN HE22 H 6.775 0.020 2 514 50 50 GLN HG2 H 2.306 0.020 2 515 50 50 GLN HG3 H 2.306 0.020 2 516 50 50 GLN CA C 56.570 0.040 1 517 50 50 GLN CB C 29.372 0.200 1 518 50 50 GLN CG C 34.042 0.200 1 519 50 50 GLN N N 121.890 0.078 1 520 50 50 GLN NE2 N 112.121 0.006 1 521 51 51 SER H H 8.143 0.004 1 522 51 51 SER HA H 4.332 0.020 1 523 51 51 SER CA C 58.848 0.033 1 524 51 51 SER N N 115.677 0.004 1 525 52 52 ALA H H 8.168 0.004 1 526 52 52 ALA HA H 4.261 0.008 1 527 52 52 ALA HB H 1.326 0.020 1 528 52 52 ALA CA C 53.119 0.007 1 529 52 52 ALA CB C 19.175 0.200 1 530 52 52 ALA N N 125.354 0.014 1 531 53 53 ILE H H 7.858 0.005 1 532 53 53 ILE HA H 4.094 0.001 1 533 53 53 ILE HB H 1.812 0.001 1 534 53 53 ILE HD1 H 0.781 0.020 1 535 53 53 ILE HG12 H 1.394 0.020 2 536 53 53 ILE HG13 H 1.116 0.020 2 537 53 53 ILE HG2 H 0.833 0.020 1 538 53 53 ILE CA C 61.666 0.043 1 539 53 53 ILE CB C 39.015 0.019 1 540 53 53 ILE CD1 C 13.263 0.200 1 541 53 53 ILE CG1 C 27.512 0.011 1 542 53 53 ILE CG2 C 17.721 0.200 1 543 53 53 ILE N N 118.218 0.012 1 544 54 54 SER H H 8.152 0.006 1 545 54 54 SER HA H 4.348 0.013 1 546 54 54 SER HB2 H 3.817 0.005 2 547 54 54 SER HB3 H 3.816 0.005 2 548 54 54 SER CA C 58.678 0.081 1 549 54 54 SER CB C 64.002 0.073 1 550 54 54 SER N N 118.590 0.017 1 551 55 55 GLN H H 8.298 0.005 1 552 55 55 GLN HA H 4.198 0.005 1 553 55 55 GLN HB2 H 2.072 0.002 2 554 55 55 GLN HB3 H 1.942 0.020 2 555 55 55 GLN HE21 H 7.522 0.004 2 556 55 55 GLN HE22 H 6.745 0.002 2 557 55 55 GLN HG2 H 2.289 0.020 2 558 55 55 GLN HG3 H 2.289 0.020 2 559 55 55 GLN CA C 56.690 0.020 1 560 55 55 GLN CB C 29.393 0.050 1 561 55 55 GLN CG C 34.006 0.200 1 562 55 55 GLN N N 122.154 0.011 1 563 55 55 GLN NE2 N 112.294 0.236 1 564 56 56 LYS H H 8.153 0.006 1 565 56 56 LYS HA H 4.161 0.012 1 566 56 56 LYS HB2 H 1.682 0.007 2 567 56 56 LYS HB3 H 1.681 0.007 2 568 56 56 LYS HG2 H 1.331 0.004 2 569 56 56 LYS HG3 H 1.328 0.003 2 570 56 56 LYS CA C 57.174 0.017 1 571 56 56 LYS CB C 32.991 0.015 1 572 56 56 LYS CG C 24.912 0.014 1 573 56 56 LYS N N 121.127 0.033 1 574 57 57 GLU H H 8.201 0.004 1 575 57 57 GLU HA H 4.151 0.010 1 576 57 57 GLU HB2 H 1.921 0.001 2 577 57 57 GLU HB3 H 1.851 0.004 2 578 57 57 GLU HG2 H 2.142 0.002 2 579 57 57 GLU HG3 H 2.127 0.009 2 580 57 57 GLU CA C 57.273 0.022 1 581 57 57 GLU CB C 30.262 0.049 1 582 57 57 GLU CG C 36.575 0.009 1 583 57 57 GLU N N 120.626 0.029 1 584 58 58 TYR H H 8.057 0.004 1 585 58 58 TYR HA H 4.375 0.003 1 586 58 58 TYR HB2 H 2.942 0.005 2 587 58 58 TYR HB3 H 2.890 0.006 2 588 58 58 TYR HD1 H 7.003 0.002 3 589 58 58 TYR HD2 H 7.003 0.002 3 590 58 58 TYR HE1 H 6.711 0.005 3 591 58 58 TYR HE2 H 6.711 0.005 3 592 58 58 TYR CA C 58.721 0.062 1 593 58 58 TYR CB C 39.096 0.044 1 594 58 58 TYR N N 120.841 0.024 1 595 59 59 ASP H H 8.144 0.005 1 596 59 59 ASP HA H 4.493 0.004 1 597 59 59 ASP HB2 H 2.649 0.004 2 598 59 59 ASP HB3 H 2.543 0.006 2 599 59 59 ASP CA C 54.505 0.027 1 600 59 59 ASP CB C 41.233 0.005 1 601 59 59 ASP N N 122.549 0.035 1 602 60 60 SER H H 8.245 0.009 1 603 60 60 SER HA H 4.255 0.020 1 604 60 60 SER CA C 59.650 0.079 1 605 60 60 SER N N 117.646 0.013 1 606 61 61 SER H H 8.329 0.014 1 607 61 61 SER HA H 4.307 0.002 1 608 61 61 SER HB2 H 3.820 0.002 2 609 61 61 SER HB3 H 3.855 0.001 2 610 61 61 SER CA C 59.882 0.040 1 611 61 61 SER CB C 63.888 0.033 1 612 61 61 SER N N 118.138 0.010 1 613 62 62 LEU H H 7.753 0.005 1 614 62 62 LEU HA H 4.227 0.005 1 615 62 62 LEU HB2 H 1.574 0.006 2 616 62 62 LEU HB3 H 1.512 0.002 2 617 62 62 LEU HD1 H 0.824 0.020 2 618 62 62 LEU HD2 H 0.773 0.001 2 619 62 62 LEU HG H 1.519 0.001 1 620 62 62 LEU CA C 55.640 0.033 1 621 62 62 LEU CB C 42.389 0.059 1 622 62 62 LEU CD1 C 25.374 0.024 2 623 62 62 LEU CD2 C 23.699 0.069 2 624 62 62 LEU CG C 27.167 0.018 1 625 62 62 LEU N N 122.616 0.031 1 626 63 63 ALA H H 7.908 0.008 1 627 63 63 ALA HA H 4.266 0.005 1 628 63 63 ALA HB H 1.334 0.004 1 629 63 63 ALA CA C 53.071 0.084 1 630 63 63 ALA CB C 19.373 0.025 1 631 63 63 ALA N N 123.326 0.014 1 632 64 64 THR H H 7.855 0.007 1 633 64 64 THR HA H 4.212 0.002 1 634 64 64 THR HB H 4.164 0.002 1 635 64 64 THR HG2 H 1.103 0.002 1 636 64 64 THR CA C 61.955 0.090 1 637 64 64 THR CB C 69.997 0.059 1 638 64 64 THR CG2 C 21.834 0.200 1 639 64 64 THR N N 112.019 0.007 1 640 65 65 LEU H H 7.970 0.006 1 641 65 65 LEU HA H 4.290 0.007 1 642 65 65 LEU HB2 H 1.545 0.003 2 643 65 65 LEU HB3 H 1.418 0.006 2 644 65 65 LEU HD1 H 0.824 0.020 2 645 65 65 LEU HD2 H 0.769 0.003 2 646 65 65 LEU HG H 1.536 0.020 1 647 65 65 LEU CA C 55.509 0.086 1 648 65 65 LEU CB C 42.619 0.047 1 649 65 65 LEU CD1 C 25.249 0.200 2 650 65 65 LEU CD2 C 23.886 0.200 2 651 65 65 LEU CG C 27.247 0.200 1 652 65 65 LEU N N 123.564 0.012 1 653 66 66 ASP H H 8.271 0.005 1 654 66 66 ASP HA H 4.538 0.003 1 655 66 66 ASP HB2 H 2.627 0.004 2 656 66 66 ASP HB3 H 2.490 0.008 2 657 66 66 ASP CA C 54.906 0.045 1 658 66 66 ASP CB C 41.384 0.200 1 659 66 66 ASP N N 120.385 0.016 1 660 67 67 HIS H H 8.020 0.008 1 661 67 67 HIS HA H 5.236 0.003 1 662 67 67 HIS HB2 H 2.953 0.006 2 663 67 67 HIS HB3 H 2.934 0.006 2 664 67 67 HIS HD2 H 6.771 0.005 1 665 67 67 HIS HE1 H 7.918 0.001 1 666 67 67 HIS CA C 55.411 0.036 1 667 67 67 HIS CB C 32.135 0.048 1 668 67 67 HIS N N 119.214 0.043 1 669 68 68 THR H H 8.903 0.006 1 670 68 68 THR HA H 4.474 0.002 1 671 68 68 THR HB H 3.820 0.003 1 672 68 68 THR HG2 H 1.040 0.020 1 673 68 68 THR CA C 62.536 0.042 1 674 68 68 THR CB C 71.267 0.048 1 675 68 68 THR CG2 C 21.584 0.200 1 676 68 68 THR N N 117.138 0.018 1 677 69 69 GLU H H 8.630 0.008 1 678 69 69 GLU HA H 4.480 0.020 1 679 69 69 GLU HB2 H 1.938 0.004 2 680 69 69 GLU HB3 H 1.884 0.011 2 681 69 69 GLU HG2 H 2.305 0.016 2 682 69 69 GLU HG3 H 2.305 0.016 2 683 69 69 GLU CA C 56.016 0.045 1 684 69 69 GLU CB C 31.824 0.077 1 685 69 69 GLU CG C 37.260 0.200 1 686 69 69 GLU N N 124.226 0.036 1 687 70 70 ILE H H 8.589 0.006 1 688 70 70 ILE HA H 4.405 0.006 1 689 70 70 ILE HB H 2.072 0.005 1 690 70 70 ILE HD1 H 0.635 0.020 1 691 70 70 ILE HG12 H 1.360 0.020 2 692 70 70 ILE HG13 H 1.133 0.020 2 693 70 70 ILE HG2 H 0.843 0.020 1 694 70 70 ILE CA C 59.367 0.086 1 695 70 70 ILE CB C 37.492 0.140 1 696 70 70 ILE CD1 C 11.791 0.200 1 697 70 70 ILE CG1 C 26.631 0.027 1 698 70 70 ILE CG2 C 17.207 0.200 1 699 70 70 ILE N N 123.526 0.015 1 700 71 71 LYS H H 8.910 0.011 1 701 71 71 LYS HA H 5.070 0.002 1 702 71 71 LYS HB2 H 1.508 0.009 2 703 71 71 LYS HB3 H 1.190 0.020 2 704 71 71 LYS HE2 H 2.911 0.002 2 705 71 71 LYS HE3 H 2.803 0.002 2 706 71 71 LYS CA C 54.732 0.041 1 707 71 71 LYS CB C 36.388 0.039 1 708 71 71 LYS CE C 42.876 0.102 1 709 71 71 LYS N N 128.313 0.036 1 710 72 72 ALA H H 8.623 0.007 1 711 72 72 ALA HA H 4.060 0.002 1 712 72 72 ALA HB H 1.236 0.004 1 713 72 72 ALA CA C 50.119 0.020 1 714 72 72 ALA CB C 17.261 0.022 1 715 72 72 ALA N N 123.091 0.028 1 716 73 73 PRO HA H 4.328 0.004 1 717 73 73 PRO HB2 H 2.065 0.008 2 718 73 73 PRO HB3 H 1.649 0.003 2 719 73 73 PRO HD2 H 3.609 0.002 2 720 73 73 PRO HD3 H 3.037 0.002 2 721 73 73 PRO HG2 H 1.648 0.020 2 722 73 73 PRO HG3 H 0.825 0.011 2 723 73 73 PRO CA C 63.731 0.012 1 724 73 73 PRO CB C 32.196 0.047 1 725 73 73 PRO CD C 50.956 0.059 1 726 73 73 PRO CG C 26.361 0.097 1 727 74 74 PHE H H 6.758 0.005 1 728 74 74 PHE HA H 4.414 0.004 1 729 74 74 PHE HB2 H 3.357 0.002 2 730 74 74 PHE HB3 H 3.001 0.004 2 731 74 74 PHE HD1 H 6.974 0.008 3 732 74 74 PHE HD2 H 6.974 0.008 3 733 74 74 PHE HE1 H 7.010 0.001 3 734 74 74 PHE HE2 H 7.010 0.001 3 735 74 74 PHE CA C 54.539 0.052 1 736 74 74 PHE CB C 40.862 0.041 1 737 74 74 PHE N N 112.045 0.009 1 738 75 75 ASP H H 8.563 0.007 1 739 75 75 ASP HA H 4.915 0.003 1 740 75 75 ASP HB2 H 2.707 0.006 2 741 75 75 ASP HB3 H 2.647 0.007 2 742 75 75 ASP CA C 54.108 0.062 1 743 75 75 ASP CB C 41.011 0.052 1 744 75 75 ASP N N 118.284 0.029 1 745 76 76 GLY H H 8.340 0.007 1 746 76 76 GLY HA2 H 4.228 0.003 2 747 76 76 GLY HA3 H 4.070 0.004 2 748 76 76 GLY CA C 46.761 0.042 1 749 76 76 GLY N N 108.739 0.020 1 750 77 77 THR H H 8.607 0.008 1 751 77 77 THR HA H 4.966 0.002 1 752 77 77 THR HB H 3.799 0.009 1 753 77 77 THR HG2 H 1.040 0.020 1 754 77 77 THR CA C 61.891 0.061 1 755 77 77 THR CB C 70.413 0.115 1 756 77 77 THR CG2 C 21.789 0.200 1 757 77 77 THR N N 116.423 0.031 1 758 78 78 ILE H H 8.815 0.005 1 759 78 78 ILE HA H 4.656 0.020 1 760 78 78 ILE HB H 1.186 0.004 1 761 78 78 ILE HD1 H -0.268 0.004 1 762 78 78 ILE HG12 H 1.137 0.020 2 763 78 78 ILE HG13 H 1.005 0.020 2 764 78 78 ILE HG2 H 1.020 0.001 1 765 78 78 ILE CA C 60.214 0.058 1 766 78 78 ILE CB C 43.110 0.015 1 767 78 78 ILE CD1 C 16.100 0.200 1 768 78 78 ILE CG1 C 30.361 0.003 1 769 78 78 ILE CG2 C 18.498 0.200 1 770 78 78 ILE N N 129.313 0.027 1 771 79 79 GLY H H 8.052 0.006 1 772 79 79 GLY HA2 H 4.394 0.003 2 773 79 79 GLY HA3 H 3.765 0.003 2 774 79 79 GLY CA C 44.297 0.025 1 775 79 79 GLY N N 114.522 0.018 1 776 80 80 ASP H H 7.792 0.005 1 777 80 80 ASP HA H 4.706 0.020 1 778 80 80 ASP HB2 H 2.582 0.005 2 779 80 80 ASP HB3 H 2.400 0.002 2 780 80 80 ASP CA C 53.784 0.005 1 781 80 80 ASP CB C 42.062 0.058 1 782 80 80 ASP N N 113.706 0.030 1 783 81 81 ALA H H 8.552 0.006 1 784 81 81 ALA HA H 4.567 0.006 1 785 81 81 ALA HB H 1.754 0.004 1 786 81 81 ALA CA C 53.345 0.135 1 787 81 81 ALA CB C 20.325 0.011 1 788 81 81 ALA N N 124.168 0.016 1 789 82 82 LEU H H 8.734 0.007 1 790 82 82 LEU HA H 4.338 0.004 1 791 82 82 LEU HB2 H 1.683 0.003 2 792 82 82 LEU HB3 H 1.644 0.002 2 793 82 82 LEU HD1 H 0.714 0.001 2 794 82 82 LEU HD2 H 0.812 0.020 2 795 82 82 LEU CA C 55.320 0.025 1 796 82 82 LEU CB C 41.616 0.021 1 797 82 82 LEU CD1 C 25.184 0.200 2 798 82 82 LEU CD2 C 22.396 0.200 2 799 82 82 LEU N N 121.830 0.037 1 800 83 83 VAL H H 7.136 0.007 1 801 83 83 VAL HA H 4.489 0.008 1 802 83 83 VAL HB H 2.129 0.007 1 803 83 83 VAL HG1 H 0.827 0.007 2 804 83 83 VAL HG2 H 0.519 0.003 2 805 83 83 VAL CA C 58.552 0.037 1 806 83 83 VAL CB C 35.418 0.014 1 807 83 83 VAL CG1 C 22.115 0.012 2 808 83 83 VAL CG2 C 18.913 0.015 2 809 83 83 VAL N N 108.193 0.016 1 810 84 84 ASN H H 9.073 0.003 1 811 84 84 ASN HA H 4.872 0.008 1 812 84 84 ASN HB2 H 2.654 0.003 2 813 84 84 ASN HB3 H 2.530 0.006 2 814 84 84 ASN HD21 H 7.949 0.002 2 815 84 84 ASN HD22 H 6.896 0.002 2 816 84 84 ASN CA C 51.417 0.039 1 817 84 84 ASN CB C 42.127 0.113 1 818 84 84 ASN N N 119.533 0.024 1 819 84 84 ASN ND2 N 115.503 0.021 1 820 85 85 ILE H H 8.390 0.007 1 821 85 85 ILE HA H 3.384 0.002 1 822 85 85 ILE HB H 1.655 0.004 1 823 85 85 ILE HD1 H 0.891 0.020 1 824 85 85 ILE HG12 H 1.570 0.020 2 825 85 85 ILE HG13 H 0.868 0.020 2 826 85 85 ILE HG2 H 0.804 0.020 1 827 85 85 ILE CA C 63.985 0.048 1 828 85 85 ILE CB C 37.368 0.065 1 829 85 85 ILE CD1 C 13.061 0.200 1 830 85 85 ILE CG1 C 28.856 0.014 1 831 85 85 ILE CG2 C 17.400 0.200 1 832 85 85 ILE N N 119.414 0.022 1 833 86 86 GLY H H 9.229 0.005 1 834 86 86 GLY HA2 H 4.392 0.006 2 835 86 86 GLY HA3 H 3.412 0.010 2 836 86 86 GLY CA C 44.946 0.052 1 837 86 86 GLY N N 117.337 0.021 1 838 87 87 ASP H H 7.956 0.010 1 839 87 87 ASP HA H 4.599 0.020 1 840 87 87 ASP HB2 H 2.791 0.002 2 841 87 87 ASP HB3 H 2.466 0.003 2 842 87 87 ASP CA C 55.055 0.046 1 843 87 87 ASP CB C 40.978 0.109 1 844 87 87 ASP N N 121.511 0.031 1 845 88 88 TYR H H 8.545 0.011 1 846 88 88 TYR HA H 4.718 0.004 1 847 88 88 TYR HB2 H 2.836 0.004 2 848 88 88 TYR HB3 H 2.836 0.004 2 849 88 88 TYR HD1 H 6.819 0.007 3 850 88 88 TYR HD2 H 6.819 0.007 3 851 88 88 TYR HE1 H 6.706 0.003 3 852 88 88 TYR HE2 H 6.706 0.003 3 853 88 88 TYR CA C 57.954 0.054 1 854 88 88 TYR CB C 39.411 0.046 1 855 88 88 TYR N N 122.327 0.027 1 856 89 89 VAL H H 8.937 0.004 1 857 89 89 VAL HA H 4.565 0.006 1 858 89 89 VAL HB H 1.711 0.002 1 859 89 89 VAL HG1 H 0.665 0.001 2 860 89 89 VAL HG2 H 0.529 0.003 2 861 89 89 VAL CA C 58.580 0.060 1 862 89 89 VAL CB C 34.504 0.030 1 863 89 89 VAL CG1 C 22.475 0.010 2 864 89 89 VAL CG2 C 18.654 0.067 2 865 89 89 VAL N N 121.838 0.030 1 866 90 90 SER H H 8.761 0.008 1 867 90 90 SER HA H 4.562 0.002 1 868 90 90 SER HB2 H 3.688 0.005 2 869 90 90 SER HB3 H 3.531 0.012 2 870 90 90 SER CA C 56.974 0.022 1 871 90 90 SER CB C 65.027 0.074 1 872 90 90 SER N N 114.806 0.021 1 873 91 91 ALA H H 8.692 0.005 1 874 91 91 ALA HA H 3.505 0.001 1 875 91 91 ALA HB H 1.061 0.002 1 876 91 91 ALA CA C 53.471 0.031 1 877 91 91 ALA CB C 18.719 0.009 1 878 91 91 ALA N N 129.873 0.031 1 879 92 92 SER H H 9.156 0.005 1 880 92 92 SER HA H 3.804 0.005 1 881 92 92 SER HB2 H 3.989 0.006 2 882 92 92 SER HB3 H 3.982 0.003 2 883 92 92 SER CA C 60.827 0.067 1 884 92 92 SER CB C 62.630 0.048 1 885 92 92 SER N N 113.297 0.025 1 886 93 93 THR H H 7.806 0.003 1 887 93 93 THR HA H 4.387 0.004 1 888 93 93 THR HB H 3.732 0.002 1 889 93 93 THR HG2 H 1.095 0.020 1 890 93 93 THR CA C 64.607 0.213 1 891 93 93 THR CB C 71.127 0.039 1 892 93 93 THR CG2 C 20.697 0.200 1 893 93 93 THR N N 113.896 0.038 1 894 94 94 THR H H 7.691 0.003 1 895 94 94 THR HA H 3.899 0.001 1 896 94 94 THR HB H 3.498 0.004 1 897 94 94 THR HG2 H 1.112 0.020 1 898 94 94 THR CA C 65.258 0.048 1 899 94 94 THR CB C 70.283 0.054 1 900 94 94 THR CG2 C 22.840 0.200 1 901 94 94 THR N N 119.603 0.021 1 902 95 95 GLU H H 8.389 0.006 1 903 95 95 GLU HA H 3.793 0.002 1 904 95 95 GLU HB2 H 1.896 0.018 2 905 95 95 GLU HB3 H 1.569 0.007 2 906 95 95 GLU HG2 H 2.429 0.020 2 907 95 95 GLU HG3 H 1.837 0.002 2 908 95 95 GLU CA C 56.783 0.041 1 909 95 95 GLU CB C 29.777 0.075 1 910 95 95 GLU CG C 37.251 0.008 1 911 95 95 GLU N N 124.816 0.039 1 912 96 96 LEU H H 8.735 0.005 1 913 96 96 LEU HA H 4.249 0.004 1 914 96 96 LEU HB2 H 1.544 0.006 2 915 96 96 LEU HB3 H 1.076 0.008 2 916 96 96 LEU HD1 H 0.249 0.002 2 917 96 96 LEU HD2 H 0.236 0.003 2 918 96 96 LEU HG H 1.647 0.020 1 919 96 96 LEU CA C 57.071 0.071 1 920 96 96 LEU CB C 43.517 0.111 1 921 96 96 LEU CD1 C 26.387 0.200 2 922 96 96 LEU CD2 C 23.822 0.007 2 923 96 96 LEU CG C 26.405 0.200 1 924 96 96 LEU N N 120.104 0.029 1 925 97 97 VAL H H 7.049 0.006 1 926 97 97 VAL HA H 4.334 0.003 1 927 97 97 VAL HB H 2.782 0.005 1 928 97 97 VAL HG1 H 0.917 0.001 2 929 97 97 VAL HG2 H 0.571 0.002 2 930 97 97 VAL CA C 61.411 0.062 1 931 97 97 VAL CB C 31.724 0.014 1 932 97 97 VAL CG1 C 22.470 0.200 2 933 97 97 VAL CG2 C 19.801 0.200 2 934 97 97 VAL N N 112.399 0.022 1 935 98 98 ARG H H 8.968 0.006 1 936 98 98 ARG HA H 5.255 0.009 1 937 98 98 ARG HB2 H 1.688 0.009 2 938 98 98 ARG HB3 H 1.601 0.006 2 939 98 98 ARG HD2 H 3.117 0.020 2 940 98 98 ARG HD3 H 3.066 0.020 2 941 98 98 ARG HG2 H 1.458 0.001 2 942 98 98 ARG HG3 H 1.304 0.002 2 943 98 98 ARG CA C 55.391 0.055 1 944 98 98 ARG CB C 32.925 0.042 1 945 98 98 ARG CD C 43.594 0.077 1 946 98 98 ARG CG C 28.388 0.023 1 947 98 98 ARG N N 127.489 0.024 1 948 99 99 VAL H H 8.884 0.010 1 949 99 99 VAL HA H 4.554 0.007 1 950 99 99 VAL HB H 1.633 0.002 1 951 99 99 VAL HG1 H 0.536 0.006 2 952 99 99 VAL CA C 60.996 0.079 1 953 99 99 VAL CB C 34.358 0.079 1 954 99 99 VAL CG1 C 21.533 0.098 2 955 99 99 VAL N N 122.863 0.020 1 956 100 100 THR H H 8.823 0.005 1 957 100 100 THR HA H 4.552 0.003 1 958 100 100 THR HB H 3.989 0.004 1 959 100 100 THR HG2 H 1.180 0.001 1 960 100 100 THR CA C 61.105 0.094 1 961 100 100 THR CB C 70.859 0.061 1 962 100 100 THR CG2 C 21.285 0.017 1 963 100 100 THR N N 121.813 0.012 1 964 101 101 ASN H H 8.146 0.005 1 965 101 101 ASN HA H 4.505 0.006 1 966 101 101 ASN HB2 H 2.409 0.009 2 967 101 101 ASN HB3 H 2.396 0.008 2 968 101 101 ASN HD21 H 7.085 0.002 2 969 101 101 ASN HD22 H 6.319 0.002 2 970 101 101 ASN CA C 54.283 0.063 1 971 101 101 ASN CB C 38.631 0.021 1 972 101 101 ASN N N 122.582 0.011 1 973 101 101 ASN ND2 N 111.990 0.019 1 974 102 102 LEU H H 8.154 0.006 1 975 102 102 LEU HA H 4.236 0.020 1 976 102 102 LEU HB2 H 1.458 0.020 2 977 102 102 LEU HB3 H 1.458 0.020 2 978 102 102 LEU HD1 H 0.783 0.020 2 979 102 102 LEU HD2 H 0.741 0.020 2 980 102 102 LEU HG H 1.497 0.020 1 981 102 102 LEU CA C 55.618 0.018 1 982 102 102 LEU CB C 42.842 0.200 1 983 102 102 LEU CD1 C 25.269 0.200 2 984 102 102 LEU CD2 C 23.867 0.200 2 985 102 102 LEU CG C 27.162 0.200 1 986 102 102 LEU N N 122.572 0.009 1 987 103 103 ASN H H 8.393 0.010 1 988 103 103 ASN HA H 4.862 0.004 1 989 103 103 ASN HB2 H 2.722 0.003 2 990 103 103 ASN HB3 H 2.571 0.001 2 991 103 103 ASN HD21 H 7.561 0.001 2 992 103 103 ASN HD22 H 6.856 0.002 2 993 103 103 ASN CA C 51.431 0.035 1 994 103 103 ASN CB C 39.172 0.020 1 995 103 103 ASN N N 120.155 0.013 1 996 103 103 ASN ND2 N 113.037 0.039 1 997 104 104 PRO HA H 4.224 0.004 1 998 104 104 PRO HB2 H 2.070 0.002 2 999 104 104 PRO HB3 H 1.647 0.020 2 1000 104 104 PRO HD2 H 3.682 0.001 2 1001 104 104 PRO HD3 H 3.594 0.003 2 1002 104 104 PRO HG2 H 1.875 0.001 2 1003 104 104 PRO HG3 H 1.875 0.001 2 1004 104 104 PRO CA C 63.636 0.044 1 1005 104 104 PRO CB C 32.301 0.044 1 1006 104 104 PRO CD C 50.921 0.040 1 1007 104 104 PRO CG C 27.417 0.001 1 1008 105 105 ILE H H 7.870 0.005 1 1009 105 105 ILE HA H 3.934 0.002 1 1010 105 105 ILE HB H 1.597 0.001 1 1011 105 105 ILE HD1 H 0.667 0.001 1 1012 105 105 ILE HG12 H 1.167 0.020 2 1013 105 105 ILE HG13 H 0.940 0.001 2 1014 105 105 ILE HG2 H 0.627 0.001 1 1015 105 105 ILE CA C 61.566 0.039 1 1016 105 105 ILE CB C 38.723 0.023 1 1017 105 105 ILE CD1 C 13.079 0.010 1 1018 105 105 ILE CG1 C 27.319 0.023 1 1019 105 105 ILE CG2 C 17.472 0.006 1 1020 105 105 ILE N N 119.425 0.033 1 1021 106 106 TYR H H 7.945 0.008 1 1022 106 106 TYR HA H 4.529 0.010 1 1023 106 106 TYR HB2 H 2.976 0.010 2 1024 106 106 TYR HB3 H 2.741 0.009 2 1025 106 106 TYR HD1 H 6.973 0.002 3 1026 106 106 TYR HD2 H 6.973 0.002 3 1027 106 106 TYR HE1 H 6.680 0.001 3 1028 106 106 TYR HE2 H 6.680 0.001 3 1029 106 106 TYR CA C 57.548 0.072 1 1030 106 106 TYR CB C 39.048 0.121 1 1031 106 106 TYR N N 123.138 0.012 1 1032 107 107 ALA H H 8.113 0.007 1 1033 107 107 ALA HA H 4.213 0.020 1 1034 107 107 ALA HB H 1.273 0.003 1 1035 107 107 ALA CA C 52.847 0.055 1 1036 107 107 ALA CB C 19.450 0.129 1 1037 107 107 ALA N N 125.476 0.106 1 1038 108 108 ASP H H 8.140 0.007 1 1039 108 108 ASP HA H 4.502 0.011 1 1040 108 108 ASP HB2 H 2.631 0.006 2 1041 108 108 ASP HB3 H 2.548 0.003 2 1042 108 108 ASP CA C 54.515 0.096 1 1043 108 108 ASP CB C 41.436 0.046 1 1044 108 108 ASP N N 119.275 0.055 1 1045 109 109 GLY H H 8.304 0.006 1 1046 109 109 GLY HA2 H 3.930 0.020 2 1047 109 109 GLY HA3 H 3.844 0.020 2 1048 109 109 GLY CA C 45.809 0.040 1 1049 109 109 GLY N N 109.463 0.013 1 1050 110 110 SER H H 8.169 0.011 1 1051 110 110 SER HA H 4.263 0.020 1 1052 110 110 SER CA C 59.017 0.005 1 1053 110 110 SER N N 115.630 0.007 1 1054 111 111 HIS HA H 4.522 0.002 1 1055 111 111 HIS HB2 H 3.048 0.004 2 1056 111 111 HIS HB3 H 2.974 0.002 2 1057 111 111 HIS CA C 56.269 0.089 1 1058 111 111 HIS CB C 30.558 0.015 1 1059 112 112 HIS HA H 4.341 0.001 1 1060 112 112 HIS HB2 H 3.107 0.005 2 1061 112 112 HIS HB3 H 2.971 0.004 2 1062 112 112 HIS CA C 57.660 0.057 1 1063 112 112 HIS CB C 30.739 0.057 1 stop_ save_