data_15012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; chemical shift assignment of the protein Atu4866 from Agrobacterium tumefaciens ; _BMRB_accession_number 15012 _BMRB_flat_file_name bmr15012.str _Entry_type original _Submission_date 2006-11-01 _Accession_date 2006-11-01 _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 Ai Xuanjun . . 2 Semesi Anthony . . 3 Yee Adelinda . . 4 Arrowsmith Cheryl H . 5 Li Shawn S.C. . 6 Choy Wing-Yiu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 398 "13C chemical shifts" 282 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-05-12 original author . stop_ _Original_release_date 2008-05-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The hypothetical protein Atu4866 from Agrobacterium tumefaciens adopts a streptavidin-like fold' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18042676 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ai Xuanjun . . 2 Semesi Anthony . . 3 Yee Adelinda . . 4 Arrowsmith Cheryl H . 5 Choy Wing-Yiu . . 6 Li Shawn S.C. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 154 _Page_last 158 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Atu4866 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Atu4866 $Atu4866 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Atu4866 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Atu4866 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GMQHPYVGIWVTADGRIRQE LLPNGRYDEARGNRKSAYQG RYEVRGAHINYWDDTGFTAD GDFVSANELHHGGMTFYREK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 ARG 15 -6 GLU 16 -5 ASN 17 -4 LEU 18 -3 TYR 19 -2 PHE 20 -1 GLN 21 0 GLY 22 1 MET 23 2 GLN 24 3 HIS 25 4 PRO 26 5 TYR 27 6 VAL 28 7 GLY 29 8 ILE 30 9 TRP 31 10 VAL 32 11 THR 33 12 ALA 34 13 ASP 35 14 GLY 36 15 ARG 37 16 ILE 38 17 ARG 39 18 GLN 40 19 GLU 41 20 LEU 42 21 LEU 43 22 PRO 44 23 ASN 45 24 GLY 46 25 ARG 47 26 TYR 48 27 ASP 49 28 GLU 50 29 ALA 51 30 ARG 52 31 GLY 53 32 ASN 54 33 ARG 55 34 LYS 56 35 SER 57 36 ALA 58 37 TYR 59 38 GLN 60 39 GLY 61 40 ARG 62 41 TYR 63 42 GLU 64 43 VAL 65 44 ARG 66 45 GLY 67 46 ALA 68 47 HIS 69 48 ILE 70 49 ASN 71 50 TYR 72 51 TRP 73 52 ASP 74 53 ASP 75 54 THR 76 55 GLY 77 56 PHE 78 57 THR 79 58 ALA 80 59 ASP 81 60 GLY 82 61 ASP 83 62 PHE 84 63 VAL 85 64 SER 86 65 ALA 87 66 ASN 88 67 GLU 89 68 LEU 90 69 HIS 91 70 HIS 92 71 GLY 93 72 GLY 94 73 MET 95 74 THR 96 75 PHE 97 76 TYR 98 77 ARG 99 78 GLU 100 79 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2JMB "Solution Structure Of The Protein Atu4866 From Agrobacterium Tumefaciens" 79.00 79 100.00 100.00 6.15e-51 GB AAK88581 "conserved hypothetical protein [Agrobacterium fabrum str. C58]" 79.00 79 100.00 100.00 6.15e-51 GB KEY50003 "hypothetical protein EN41_11185 [Agrobacterium tumefaciens]" 79.00 79 100.00 100.00 6.15e-51 GB KJX85412 "hypothetical protein SY94_4817 [Agrobacterium tumefaciens]" 79.00 79 100.00 100.00 6.15e-51 REF NP_355796 "hypothetical protein Atu4866 [Agrobacterium fabrum str. C58]" 79.00 79 100.00 100.00 6.15e-51 REF WP_010974236 "hypothetical protein [Agrobacterium fabrum]" 79.00 79 100.00 100.00 6.15e-51 REF WP_046033740 "hypothetical protein [Agrobacterium tumefaciens]" 79.00 107 100.00 100.00 2.44e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Atu4866 'Agrobacterium tumefaciens' 358 Bacteria . Agrobacterium tumefaciens C58 Atu4866 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 $Atu4866 'recombinant technology' . Escherichia coli BL21 'pET derived vector' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Atu4866 . mM 0.3 0.5 '[U-13C; U-15N]' 'sodium acetate' . mM 10 . . NaCl . mM 300 . . Zn2+ . mM 10 . . DTT . uM 10 . . NaN3 . mM 0.01 . . 'inhibitor mixture' . % 1 . . benzamidine . mM 1 . . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'B.A. Johnson, R.A. Blevins' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _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' 0.45 . M pH 5.0 0.1 pH pressure 1 . atm temperature 298 0.1 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' ppm 0.00 . indirect . . . 0.251449530 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_1 $citation_1 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HCCH-TOCSY' 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 Atu4866 _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 22 MET H H 7.702 0.006 1 2 1 22 MET HA H 4.727 0.006 1 3 1 22 MET CA C 53.541 0.16 1 4 1 22 MET CB C 30.218 0.16 1 5 1 22 MET N N 117.330 0.24 1 6 2 23 GLN HA H 4.281 0.006 1 7 2 23 GLN HB2 H 2.077 0.006 2 8 2 23 GLN HB3 H 1.944 0.006 2 9 2 23 GLN HG2 H 2.324 0.006 1 10 2 23 GLN HG3 H 2.324 0.006 1 11 2 23 GLN C C 174.886 0.16 1 12 2 23 GLN CA C 55.876 0.16 1 13 2 23 GLN CB C 29.245 0.16 1 14 2 23 GLN CG C 33.780 0.16 1 15 3 24 HIS H H 7.434 0.006 1 16 3 24 HIS HA H 4.751 0.006 1 17 3 24 HIS HB2 H 3.243 0.006 2 18 3 24 HIS HB3 H 3.166 0.006 2 19 3 24 HIS HD2 H 7.276 0.006 3 20 3 24 HIS CA C 54.207 0.16 1 21 3 24 HIS CB C 30.791 0.16 1 22 3 24 HIS N N 119.475 0.24 1 23 4 25 PRO HA H 4.480 0.006 1 24 4 25 PRO HB2 H 1.858 0.006 2 25 4 25 PRO HB3 H 1.414 0.006 2 26 4 25 PRO HG2 H 1.610 0.006 2 27 4 25 PRO HG3 H 0.665 0.006 2 28 4 25 PRO HD2 H 3.509 0.006 2 29 4 25 PRO HD3 H 3.392 0.006 2 30 4 25 PRO C C 177.953 0.16 1 31 4 25 PRO CA C 63.595 0.16 1 32 4 25 PRO CB C 31.771 0.16 1 33 4 25 PRO CG C 25.842 0.16 1 34 4 25 PRO CD C 50.680 0.16 1 35 5 26 TYR H H 9.512 0.006 1 36 5 26 TYR HA H 4.655 0.006 1 37 5 26 TYR HB2 H 2.828 0.006 2 38 5 26 TYR HB3 H 2.338 0.006 2 39 5 26 TYR HD1 H 6.491 0.006 3 40 5 26 TYR C C 174.211 0.16 1 41 5 26 TYR CA C 58.983 0.16 1 42 5 26 TYR CB C 37.992 0.16 1 43 5 26 TYR N N 122.043 0.24 1 44 6 27 VAL H H 7.135 0.006 1 45 6 27 VAL HA H 3.797 0.006 1 46 6 27 VAL HB H 1.992 0.006 1 47 6 27 VAL HG1 H 1.055 0.006 2 48 6 27 VAL HG2 H 0.724 0.006 2 49 6 27 VAL C C 176.466 0.16 1 50 6 27 VAL CA C 64.368 0.16 1 51 6 27 VAL CB C 31.878 0.16 1 52 6 27 VAL CG1 C 21.599 0.16 1 53 6 27 VAL CG2 C 22.690 0.16 1 54 6 27 VAL N N 119.637 0.24 1 55 7 28 GLY H H 8.690 0.006 1 56 7 28 GLY HA2 H 4.453 0.006 2 57 7 28 GLY HA3 H 4.029 0.006 2 58 7 28 GLY C C 170.684 0.16 1 59 7 28 GLY CA C 44.406 0.16 1 60 7 28 GLY N N 115.402 0.24 1 61 8 29 ILE H H 8.593 0.006 1 62 8 29 ILE HA H 4.747 0.006 1 63 8 29 ILE HB H 1.679 0.006 1 64 8 29 ILE HG12 H 1.638 0.006 1 65 8 29 ILE HG13 H 0.943 0.006 1 66 8 29 ILE HG2 H 0.799 0.006 1 67 8 29 ILE HD1 H 0.870 0.006 1 68 8 29 ILE C C 173.445 0.16 1 69 8 29 ILE CA C 61.336 0.16 1 70 8 29 ILE CB C 39.065 0.16 1 71 8 29 ILE CG1 C 28.453 0.16 2 72 8 29 ILE CG2 C 18.271 0.16 1 73 8 29 ILE CD1 C 13.522 0.16 1 74 8 29 ILE N N 121.353 0.24 1 75 9 30 TRP H H 9.275 0.006 1 76 9 30 TRP HA H 4.797 0.006 1 77 9 30 TRP HB2 H 3.040 0.006 1 78 9 30 TRP HB3 H 3.040 0.006 1 79 9 30 TRP HD1 H 7.205 0.006 1 80 9 30 TRP HE1 H 9.922 0.006 3 81 9 30 TRP C C 175.837 0.16 1 82 9 30 TRP CA C 56.025 0.16 1 83 9 30 TRP CB C 29.774 0.16 1 84 9 30 TRP N N 130.638 0.24 1 85 9 30 TRP NE1 N 126.999 0.24 1 86 10 31 VAL H H 9.470 0.006 1 87 10 31 VAL HA H 5.883 0.006 1 88 10 31 VAL HB H 2.221 0.006 1 89 10 31 VAL HG1 H 1.330 0.006 2 90 10 31 VAL HG2 H 1.125 0.006 2 91 10 31 VAL C C 177.401 0.16 1 92 10 31 VAL CA C 60.135 0.16 1 93 10 31 VAL CB C 36.128 0.16 1 94 10 31 VAL CG1 C 21.059 0.16 1 95 10 31 VAL CG2 C 21.914 0.16 1 96 10 31 VAL N N 123.742 0.24 1 97 11 32 THR H H 8.345 0.006 1 98 11 32 THR HA H 4.742 0.006 1 99 11 32 THR HB H 4.495 0.006 1 100 11 32 THR HG2 H 0.497 0.006 1 101 11 32 THR C C 178.122 0.16 1 102 11 32 THR CA C 62.298 0.16 1 103 11 32 THR CB C 69.953 0.16 1 104 11 32 THR CG2 C 23.168 0.16 1 105 11 32 THR N N 118.312 0.24 1 106 12 33 ALA H H 9.477 0.006 1 107 12 33 ALA HA H 4.600 0.006 1 108 12 33 ALA HB H 1.588 0.006 1 109 12 33 ALA C C 178.551 0.16 1 110 12 33 ALA CA C 55.419 0.16 1 111 12 33 ALA CB C 18.678 0.16 1 112 12 33 ALA N N 124.570 0.24 1 113 13 34 ASP H H 7.954 0.006 1 114 13 34 ASP HA H 4.488 0.006 1 115 13 34 ASP HB2 H 3.079 0.006 2 116 13 34 ASP HB3 H 2.680 0.006 2 117 13 34 ASP C C 177.600 0.16 1 118 13 34 ASP CA C 53.076 0.16 1 119 13 34 ASP CB C 40.315 0.16 1 120 13 34 ASP N N 112.970 0.24 1 121 14 35 GLY H H 8.256 0.006 1 122 14 35 GLY HA2 H 4.110 0.006 2 123 14 35 GLY HA3 H 3.666 0.006 2 124 14 35 GLY C C 175.055 0.16 1 125 14 35 GLY CA C 45.475 0.16 1 126 14 35 GLY N N 109.105 0.24 1 127 15 36 ARG H H 8.023 0.006 1 128 15 36 ARG HA H 4.051 0.006 1 129 15 36 ARG HB2 H 1.823 0.006 1 130 15 36 ARG HB3 H 1.823 0.006 1 131 15 36 ARG HG2 H 1.518 0.006 1 132 15 36 ARG HG3 H 1.518 0.006 1 133 15 36 ARG HD2 H 3.199 0.006 2 134 15 36 ARG HD3 H 3.145 0.006 2 135 15 36 ARG C C 176.328 0.16 1 136 15 36 ARG CA C 59.176 0.16 1 137 15 36 ARG CB C 31.068 0.16 1 138 15 36 ARG CG C 28.416 0.16 1 139 15 36 ARG CD C 43.334 0.16 1 140 15 36 ARG N N 118.629 0.24 1 141 16 37 ILE H H 7.544 0.006 1 142 16 37 ILE HA H 4.986 0.006 1 143 16 37 ILE HB H 1.992 0.006 1 144 16 37 ILE HG12 H 1.588 0.006 1 145 16 37 ILE HG13 H 0.956 0.006 1 146 16 37 ILE HG2 H 1.188 0.006 1 147 16 37 ILE HD1 H 0.838 0.006 1 148 16 37 ILE C C 174.150 0.16 1 149 16 37 ILE CA C 61.631 0.16 1 150 16 37 ILE CB C 38.621 0.16 1 151 16 37 ILE CG1 C 27.258 0.16 2 152 16 37 ILE CG2 C 18.508 0.16 1 153 16 37 ILE CD1 C 12.534 0.16 1 154 16 37 ILE N N 118.068 0.24 1 155 17 38 ARG H H 8.463 0.006 1 156 17 38 ARG HA H 5.367 0.006 1 157 17 38 ARG HB2 H 1.809 0.006 1 158 17 38 ARG HB3 H 1.809 0.006 1 159 17 38 ARG HG2 H 1.615 0.006 2 160 17 38 ARG HG3 H 1.510 0.006 2 161 17 38 ARG HD2 H 3.377 0.006 2 162 17 38 ARG HD3 H 3.174 0.006 2 163 17 38 ARG C C 174.763 0.16 1 164 17 38 ARG CA C 54.341 0.16 1 165 17 38 ARG CB C 33.380 0.16 1 166 17 38 ARG CG C 27.192 0.16 1 167 17 38 ARG CD C 43.522 0.16 1 168 17 38 ARG N N 125.328 0.24 1 169 18 39 GLN H H 10.500 0.006 1 170 18 39 GLN HA H 5.041 0.006 1 171 18 39 GLN HB2 H 2.044 0.006 2 172 18 39 GLN HB3 H 1.831 0.006 2 173 18 39 GLN HG2 H 2.046 0.006 2 174 18 39 GLN HG3 H 1.676 0.006 2 175 18 39 GLN C C 173.445 0.16 1 176 18 39 GLN CA C 55.532 0.16 1 177 18 39 GLN CB C 33.251 0.16 1 178 18 39 GLN CG C 35.440 0.16 1 179 18 39 GLN N N 128.719 0.24 1 180 19 40 GLU H H 9.509 0.006 1 181 19 40 GLU HA H 5.182 0.006 1 182 19 40 GLU HB2 H 2.361 0.006 2 183 19 40 GLU HB3 H 1.970 0.006 2 184 19 40 GLU HG2 H 2.251 0.006 2 185 19 40 GLU HG3 H 2.141 0.006 2 186 19 40 GLU C C 174.978 0.16 1 187 19 40 GLU CA C 55.447 0.16 1 188 19 40 GLU CB C 31.242 0.16 1 189 19 40 GLU CG C 36.731 0.16 1 190 19 40 GLU N N 127.975 0.24 1 191 20 41 LEU H H 9.214 0.006 1 192 20 41 LEU HA H 4.607 0.006 1 193 20 41 LEU HB2 H 2.222 0.006 2 194 20 41 LEU HB3 H 1.031 0.006 2 195 20 41 LEU HG H 1.467 0.006 1 196 20 41 LEU HD1 H 0.230 0.006 2 197 20 41 LEU HD2 H -0.135 0.006 2 198 20 41 LEU C C 176.818 0.16 1 199 20 41 LEU CA C 53.738 0.16 1 200 20 41 LEU CB C 40.156 0.16 1 201 20 41 LEU CG C 26.356 0.16 1 202 20 41 LEU CD1 C 24.758 0.16 1 203 20 41 LEU CD2 C 21.666 0.16 1 204 20 41 LEU N N 126.645 0.24 1 205 21 42 LEU H H 8.854 0.006 1 206 21 42 LEU HA H 4.967 0.006 1 207 21 42 LEU HB2 H 2.627 0.006 2 208 21 42 LEU HB3 H 1.667 0.006 2 209 21 42 LEU HG H 1.745 0.006 1 210 21 42 LEU HD1 H 1.012 0.006 2 211 21 42 LEU HD2 H 0.962 0.006 2 212 21 42 LEU CA C 54.615 0.16 1 213 21 42 LEU CB C 41.521 0.16 1 214 21 42 LEU CG C 28.834 0.16 1 215 21 42 LEU CD1 C 24.159 0.16 1 216 21 42 LEU CD2 C 25.021 0.16 1 217 21 42 LEU N N 124.003 0.24 1 218 22 43 PRO HA H 4.431 0.006 1 219 22 43 PRO HB2 H 2.323 0.006 2 220 22 43 PRO HB3 H 2.124 0.006 2 221 22 43 PRO HG2 H 2.125 0.006 1 222 22 43 PRO HG3 H 2.125 0.006 1 223 22 43 PRO HD2 H 3.981 0.006 2 224 22 43 PRO HD3 H 3.897 0.006 2 225 22 43 PRO C C 175.392 0.16 1 226 22 43 PRO CA C 64.833 0.16 1 227 22 43 PRO CB C 31.689 0.16 1 228 22 43 PRO CG C 27.367 0.16 1 229 22 43 PRO CD C 50.899 0.16 1 230 23 44 ASN H H 7.589 0.006 1 231 23 44 ASN HA H 4.656 0.006 1 232 23 44 ASN HB2 H 3.248 0.006 2 233 23 44 ASN HB3 H 2.790 0.006 2 234 23 44 ASN C C 176.481 0.16 1 235 23 44 ASN CA C 52.496 0.16 1 236 23 44 ASN CB C 37.366 0.16 1 237 23 44 ASN N N 114.337 0.24 1 238 24 45 GLY H H 7.791 0.006 1 239 24 45 GLY HA2 H 4.079 0.006 2 240 24 45 GLY HA3 H 3.155 0.006 2 241 24 45 GLY C C 172.969 0.16 1 242 24 45 GLY CA C 46.362 0.16 1 243 24 45 GLY N N 106.221 0.24 1 244 25 46 ARG H H 7.528 0.006 1 245 25 46 ARG HA H 5.640 0.006 1 246 25 46 ARG HB2 H 2.173 0.006 2 247 25 46 ARG HB3 H 2.054 0.006 2 248 25 46 ARG HG2 H 1.697 0.006 2 249 25 46 ARG HG3 H 1.514 0.006 2 250 25 46 ARG HD2 H 3.105 0.006 1 251 25 46 ARG HD3 H 3.105 0.006 1 252 25 46 ARG C C 175.177 0.16 1 253 25 46 ARG CA C 52.739 0.16 1 254 25 46 ARG CB C 30.354 0.16 1 255 25 46 ARG CG C 25.589 0.16 1 256 25 46 ARG CD C 41.121 0.16 1 257 25 46 ARG N N 118.166 0.24 1 258 26 47 TYR H H 8.775 0.006 1 259 26 47 TYR HA H 6.184 0.006 1 260 26 47 TYR HB2 H 2.886 0.006 2 261 26 47 TYR HB3 H 2.681 0.006 2 262 26 47 TYR HD1 H 6.648 0.006 3 263 26 47 TYR C C 174.625 0.16 1 264 26 47 TYR CA C 55.125 0.16 1 265 26 47 TYR CB C 43.403 0.16 1 266 26 47 TYR N N 114.866 0.24 1 267 27 48 ASP H H 8.801 0.006 1 268 27 48 ASP HA H 5.204 0.006 1 269 27 48 ASP HB2 H 2.908 0.006 2 270 27 48 ASP HB3 H 2.544 0.006 2 271 27 48 ASP C C 174.441 0.16 1 272 27 48 ASP CA C 53.949 0.16 1 273 27 48 ASP CB C 45.595 0.16 1 274 27 48 ASP N N 123.213 0.24 1 275 28 49 GLU H H 9.547 0.006 1 276 28 49 GLU HA H 5.743 0.006 1 277 28 49 GLU HB2 H 2.507 0.006 2 278 28 49 GLU HB3 H 2.050 0.006 2 279 28 49 GLU HG2 H 2.194 0.006 2 280 28 49 GLU HG3 H 2.028 0.006 2 281 28 49 GLU C C 174.027 0.16 1 282 28 49 GLU CA C 55.221 0.16 1 283 28 49 GLU CB C 35.520 0.16 1 284 28 49 GLU CG C 39.426 0.16 1 285 28 49 GLU N N 129.028 0.24 1 286 29 50 ALA H H 9.255 0.006 1 287 29 50 ALA HA H 5.223 0.006 1 288 29 50 ALA HB H 1.584 0.006 1 289 29 50 ALA C C 177.186 0.16 1 290 29 50 ALA CA C 50.588 0.16 1 291 29 50 ALA CB C 22.001 0.16 1 292 29 50 ALA N N 129.948 0.24 1 293 30 51 ARG H H 8.213 0.006 1 294 30 51 ARG HA H 5.158 0.006 1 295 30 51 ARG HB2 H 1.825 0.006 1 296 30 51 ARG HB3 H 1.825 0.006 1 297 30 51 ARG HG2 H 1.816 0.006 2 298 30 51 ARG HG3 H 1.770 0.006 2 299 30 51 ARG HD2 H 3.284 0.006 1 300 30 51 ARG HD3 H 3.284 0.006 1 301 30 51 ARG C C 176.956 0.16 1 302 30 51 ARG CA C 54.101 0.16 1 303 30 51 ARG CB C 32.082 0.16 1 304 30 51 ARG CG C 28.301 0.16 1 305 30 51 ARG CD C 43.908 0.16 1 306 30 51 ARG N N 118.910 0.24 1 307 31 52 GLY H H 9.318 0.006 1 308 31 52 GLY CA C 47.047 0.16 1 309 31 52 GLY N N 115.677 0.24 1 310 32 53 ASN HA H 4.654 0.006 1 311 32 53 ASN HB2 H 2.945 0.006 1 312 32 53 ASN HB3 H 2.945 0.006 1 313 32 53 ASN C C 174.579 0.16 1 314 32 53 ASN CA C 53.494 0.16 1 315 32 53 ASN CB C 38.148 0.16 1 316 33 54 ARG H H 8.156 0.006 1 317 33 54 ARG HA H 4.475 0.006 1 318 33 54 ARG HB2 H 2.028 0.006 2 319 33 54 ARG HB3 H 1.938 0.006 2 320 33 54 ARG HG2 H 1.666 0.006 2 321 33 54 ARG HG3 H 1.545 0.006 2 322 33 54 ARG HD2 H 3.240 0.006 1 323 33 54 ARG HD3 H 3.240 0.006 1 324 33 54 ARG C C 174.809 0.16 1 325 33 54 ARG CA C 55.419 0.16 1 326 33 54 ARG CB C 30.051 0.16 1 327 33 54 ARG CG C 27.138 0.16 1 328 33 54 ARG CD C 43.588 0.16 1 329 33 54 ARG N N 121.648 0.24 1 330 34 55 LYS H H 8.264 0.006 1 331 34 55 LYS HA H 4.190 0.006 1 332 34 55 LYS HB2 H 1.888 0.006 2 333 34 55 LYS HB3 H 1.783 0.006 2 334 34 55 LYS HG2 H 1.577 0.006 2 335 34 55 LYS HG3 H 1.501 0.006 2 336 34 55 LYS HD2 H 1.708 0.006 1 337 34 55 LYS HD3 H 1.708 0.006 1 338 34 55 LYS HE2 H 3.033 0.006 1 339 34 55 LYS HE3 H 3.033 0.006 1 340 34 55 LYS C C 176.987 0.16 1 341 34 55 LYS CA C 56.597 0.16 1 342 34 55 LYS CB C 32.512 0.16 1 343 34 55 LYS CG C 25.161 0.16 1 344 34 55 LYS CD C 28.901 0.16 1 345 34 55 LYS CE C 42.075 0.16 1 346 34 55 LYS N N 125.920 0.24 1 347 35 56 SER H H 9.054 0.006 1 348 35 56 SER HA H 4.132 0.006 1 349 35 56 SER HB2 H 3.885 0.006 2 350 35 56 SER HB3 H 3.760 0.006 2 351 35 56 SER C C 174.319 0.16 1 352 35 56 SER CA C 58.175 0.16 1 353 35 56 SER CB C 61.126 0.16 1 354 35 56 SER N N 116.652 0.24 1 355 36 57 ALA H H 8.461 0.006 1 356 36 57 ALA HA H 3.887 0.006 1 357 36 57 ALA HB H 1.379 0.006 1 358 36 57 ALA C C 177.539 0.16 1 359 36 57 ALA CA C 54.101 0.16 1 360 36 57 ALA CB C 19.346 0.16 1 361 36 57 ALA N N 124.435 0.24 1 362 37 58 TYR H H 8.135 0.006 1 363 37 58 TYR HA H 4.955 0.006 1 364 37 58 TYR HB2 H 3.833 0.006 2 365 37 58 TYR HB3 H 2.563 0.006 2 366 37 58 TYR HD1 H 7.332 0.006 3 367 37 58 TYR HE1 H 7.230 0.006 3 368 37 58 TYR C C 173.920 0.16 1 369 37 58 TYR CA C 57.665 0.16 1 370 37 58 TYR CB C 41.557 0.16 1 371 37 58 TYR N N 112.868 0.24 1 372 38 59 GLN H H 8.914 0.006 1 373 38 59 GLN HA H 4.467 0.006 1 374 38 59 GLN HB2 H 2.106 0.006 2 375 38 59 GLN HB3 H 1.961 0.006 2 376 38 59 GLN HG2 H 2.495 0.006 2 377 38 59 GLN HG3 H 2.187 0.006 2 378 38 59 GLN C C 173.169 0.16 1 379 38 59 GLN CA C 54.357 0.16 1 380 38 59 GLN CB C 33.370 0.16 1 381 38 59 GLN CG C 33.777 0.16 1 382 38 59 GLN N N 118.945 0.24 1 383 39 60 GLY H H 6.386 0.006 1 384 39 60 GLY HA2 H 4.151 0.006 1 385 39 60 GLY HA3 H 4.151 0.006 1 386 39 60 GLY C C 171.727 0.16 1 387 39 60 GLY CA C 46.668 0.16 1 388 39 60 GLY N N 105.998 0.24 1 389 40 61 ARG H H 8.819 0.006 1 390 40 61 ARG HA H 5.868 0.006 1 391 40 61 ARG HB2 H 1.957 0.006 2 392 40 61 ARG HB3 H 1.859 0.006 2 393 40 61 ARG HG2 H 1.731 0.006 1 394 40 61 ARG HG3 H 1.731 0.006 1 395 40 61 ARG HD2 H 3.044 0.006 1 396 40 61 ARG HD3 H 3.044 0.006 1 397 40 61 ARG C C 174.610 0.16 1 398 40 61 ARG CA C 53.610 0.16 1 399 40 61 ARG CB C 34.192 0.16 1 400 40 61 ARG CG C 28.503 0.16 1 401 40 61 ARG CD C 42.995 0.16 1 402 40 61 ARG N N 120.435 0.24 1 403 41 62 TYR H H 9.082 0.006 1 404 41 62 TYR HA H 6.090 0.006 1 405 41 62 TYR HB2 H 2.526 0.006 2 406 41 62 TYR HB3 H 2.438 0.006 2 407 41 62 TYR HD1 H 6.640 0.006 3 408 41 62 TYR C C 173.460 0.16 1 409 41 62 TYR CA C 55.768 0.16 1 410 41 62 TYR CB C 41.786 0.16 1 411 41 62 TYR N N 119.559 0.24 1 412 42 63 GLU H H 8.784 0.006 1 413 42 63 GLU HA H 4.400 0.006 1 414 42 63 GLU HB2 H 2.088 0.006 2 415 42 63 GLU HB3 H 2.022 0.006 2 416 42 63 GLU HG2 H 2.256 0.006 1 417 42 63 GLU HG3 H 2.256 0.006 1 418 42 63 GLU C C 174.533 0.16 1 419 42 63 GLU CA C 55.103 0.16 1 420 42 63 GLU CB C 35.091 0.16 1 421 42 63 GLU CG C 36.806 0.16 1 422 42 63 GLU N N 119.090 0.24 1 423 43 64 VAL H H 8.965 0.006 1 424 43 64 VAL HA H 4.767 0.006 1 425 43 64 VAL HB H 1.615 0.006 1 426 43 64 VAL HG1 H 0.799 0.006 2 427 43 64 VAL HG2 H 0.396 0.006 2 428 43 64 VAL C C 175.561 0.16 1 429 43 64 VAL CA C 61.122 0.16 1 430 43 64 VAL CB C 33.875 0.16 1 431 43 64 VAL CG1 C 21.828 0.16 1 432 43 64 VAL CG2 C 20.818 0.16 1 433 43 64 VAL N N 124.756 0.24 1 434 44 65 ARG H H 8.917 0.006 1 435 44 65 ARG HA H 4.643 0.006 1 436 44 65 ARG HB2 H 1.806 0.006 1 437 44 65 ARG HB3 H 1.806 0.006 1 438 44 65 ARG HG2 H 1.648 0.006 2 439 44 65 ARG HG3 H 1.542 0.006 2 440 44 65 ARG HD2 H 3.238 0.006 2 441 44 65 ARG HD3 H 3.199 0.006 2 442 44 65 ARG C C 172.785 0.16 1 443 44 65 ARG CA C 54.991 0.16 1 444 44 65 ARG CB C 31.530 0.16 1 445 44 65 ARG CG C 27.183 0.16 1 446 44 65 ARG CD C 43.597 0.16 1 447 44 65 ARG N N 129.264 0.24 1 448 45 66 GLY HA2 H 4.037 0.006 2 449 45 66 GLY HA3 H 3.693 0.006 2 450 45 66 GLY C C 172.785 0.16 1 451 45 66 GLY CA C 47.601 0.16 1 452 46 67 ALA H H 8.866 0.006 1 453 46 67 ALA HA H 4.756 0.006 1 454 46 67 ALA HB H 1.663 0.006 1 455 46 67 ALA C C 174.840 0.16 1 456 46 67 ALA CA C 51.320 0.16 1 457 46 67 ALA CB C 19.669 0.16 1 458 46 67 ALA N N 130.435 0.24 1 459 47 68 HIS H H 8.342 0.006 1 460 47 68 HIS HA H 5.138 0.006 1 461 47 68 HIS HB2 H 3.462 0.006 2 462 47 68 HIS HB3 H 3.071 0.006 2 463 47 68 HIS HD2 H 7.130 0.006 3 464 47 68 HIS C C 172.356 0.16 1 465 47 68 HIS CA C 55.006 0.16 1 466 47 68 HIS CB C 31.281 0.16 1 467 47 68 HIS N N 120.192 0.24 1 468 48 69 ILE H H 7.811 0.006 1 469 48 69 ILE HA H 5.059 0.006 1 470 48 69 ILE HB H 1.042 0.006 1 471 48 69 ILE HG12 H 0.906 0.006 1 472 48 69 ILE HG13 H -0.710 0.006 1 473 48 69 ILE HG2 H -0.135 0.006 1 474 48 69 ILE HD1 H -0.174 0.006 1 475 48 69 ILE C C 171.482 0.16 1 476 48 69 ILE CA C 57.359 0.16 1 477 48 69 ILE CB C 41.979 0.16 1 478 48 69 ILE CG1 C 27.941 0.16 2 479 48 69 ILE CG2 C 15.949 0.16 1 480 48 69 ILE CD1 C 13.048 0.16 1 481 48 69 ILE N N 125.460 0.24 1 482 49 70 ASN H H 8.260 0.006 1 483 49 70 ASN HA H 4.797 0.006 1 484 49 70 ASN HB2 H 2.128 0.006 2 485 49 70 ASN HB3 H 1.992 0.006 2 486 49 70 ASN C C 172.325 0.16 1 487 49 70 ASN CA C 52.461 0.16 1 488 49 70 ASN CB C 43.334 0.16 1 489 49 70 ASN N N 122.965 0.24 1 490 50 71 TYR H H 8.362 0.006 1 491 50 71 TYR HA H 4.957 0.006 1 492 50 71 TYR HB2 H 2.645 0.006 2 493 50 71 TYR HB3 H 2.204 0.006 2 494 50 71 TYR HD1 H 6.645 0.006 3 495 50 71 TYR C C 176.527 0.16 1 496 50 71 TYR CA C 57.084 0.16 1 497 50 71 TYR CB C 40.664 0.16 1 498 50 71 TYR N N 116.840 0.24 1 499 51 72 TRP H H 9.792 0.006 1 500 51 72 TRP HA H 4.938 0.006 1 501 51 72 TRP HB2 H 3.286 0.006 2 502 51 72 TRP HB3 H 3.237 0.006 2 503 51 72 TRP HD1 H 7.190 0.006 1 504 51 72 TRP HE1 H 10.050 0.006 3 505 51 72 TRP C C 175.714 0.16 1 506 51 72 TRP CA C 58.164 0.16 1 507 51 72 TRP CB C 30.395 0.16 1 508 51 72 TRP N N 123.996 0.24 1 509 51 72 TRP NE1 N 128.363 0.24 1 510 52 73 ASP H H 8.777 0.006 1 511 52 73 ASP HA H 4.918 0.006 1 512 52 73 ASP HB2 H 1.824 0.006 2 513 52 73 ASP HB3 H 1.761 0.006 2 514 52 73 ASP C C 178.766 0.16 1 515 52 73 ASP CA C 55.526 0.16 1 516 52 73 ASP CB C 44.018 0.16 1 517 52 73 ASP N N 128.180 0.24 1 518 53 74 ASP H H 9.831 0.006 1 519 53 74 ASP HA H 4.576 0.006 1 520 53 74 ASP HB2 H 2.810 0.006 2 521 53 74 ASP HB3 H 2.758 0.006 2 522 53 74 ASP C C 178.382 0.16 1 523 53 74 ASP CA C 57.736 0.16 1 524 53 74 ASP CB C 40.064 0.16 1 525 53 74 ASP N N 128.329 0.24 1 526 54 75 THR H H 9.773 0.006 1 527 54 75 THR HA H 4.509 0.006 1 528 54 75 THR HB H 4.623 0.006 1 529 54 75 THR HG2 H 1.513 0.006 1 530 54 75 THR C C 176.726 0.16 1 531 54 75 THR CA C 63.324 0.16 1 532 54 75 THR CB C 70.425 0.16 1 533 54 75 THR CG2 C 21.823 0.16 1 534 54 75 THR N N 110.694 0.24 1 535 55 76 GLY H H 8.244 0.006 1 536 55 76 GLY HA2 H 4.597 0.006 2 537 55 76 GLY HA3 H 3.828 0.006 2 538 55 76 GLY C C 174.135 0.16 1 539 55 76 GLY CA C 45.830 0.16 1 540 55 76 GLY N N 108.623 0.24 1 541 56 77 PHE H H 6.823 0.006 1 542 56 77 PHE HA H 5.049 0.006 1 543 56 77 PHE HB2 H 3.290 0.006 2 544 56 77 PHE HB3 H 3.041 0.006 2 545 56 77 PHE HD1 H 7.127 0.006 3 546 56 77 PHE HE1 H 7.169 0.006 3 547 56 77 PHE C C 173.905 0.16 1 548 56 77 PHE CA C 56.708 0.16 1 549 56 77 PHE CB C 40.078 0.16 1 550 56 77 PHE N N 116.994 0.24 1 551 57 78 THR H H 8.332 0.006 1 552 57 78 THR HA H 5.104 0.006 1 553 57 78 THR HB H 4.146 0.006 1 554 57 78 THR HG2 H 1.141 0.006 1 555 57 78 THR C C 173.138 0.16 1 556 57 78 THR CA C 59.198 0.16 1 557 57 78 THR CB C 71.584 0.16 1 558 57 78 THR CG2 C 21.799 0.16 1 559 57 78 THR N N 112.743 0.24 1 560 58 79 ALA H H 8.278 0.006 1 561 58 79 ALA HA H 4.671 0.006 1 562 58 79 ALA HB H 1.350 0.006 1 563 58 79 ALA C C 174.871 0.16 1 564 58 79 ALA CA C 51.391 0.16 1 565 58 79 ALA CB C 22.893 0.16 1 566 58 79 ALA N N 121.530 0.24 1 567 59 80 ASP H H 8.547 0.006 1 568 59 80 ASP HA H 5.342 0.006 1 569 59 80 ASP HB2 H 2.843 0.006 2 570 59 80 ASP HB3 H 2.776 0.006 2 571 59 80 ASP C C 175.791 0.16 1 572 59 80 ASP CA C 53.120 0.16 1 573 59 80 ASP CB C 44.502 0.16 1 574 59 80 ASP N N 118.219 0.24 1 575 60 81 GLY H H 8.400 0.006 1 576 60 81 GLY HA2 H 4.570 0.006 2 577 60 81 GLY HA3 H 3.504 0.006 2 578 60 81 GLY C C 170.792 0.16 1 579 60 81 GLY CA C 45.553 0.16 1 580 60 81 GLY N N 107.879 0.24 1 581 61 82 ASP H H 8.357 0.006 1 582 61 82 ASP HA H 5.371 0.006 1 583 61 82 ASP HB2 H 2.386 0.006 2 584 61 82 ASP HB3 H 2.269 0.006 2 585 61 82 ASP C C 173.951 0.16 1 586 61 82 ASP CA C 54.049 0.16 1 587 61 82 ASP CB C 45.744 0.16 1 588 61 82 ASP N N 116.408 0.24 1 589 62 83 PHE H H 9.357 0.006 1 590 62 83 PHE HA H 4.816 0.006 1 591 62 83 PHE HB2 H 2.960 0.006 2 592 62 83 PHE HB3 H 2.461 0.006 2 593 62 83 PHE HD1 H 6.140 0.006 3 594 62 83 PHE HE1 H 6.641 0.006 3 595 62 83 PHE C C 177.140 0.16 1 596 62 83 PHE CA C 58.436 0.16 1 597 62 83 PHE CB C 37.996 0.16 1 598 62 83 PHE N N 123.564 0.24 1 599 63 84 VAL H H 7.945 0.006 1 600 63 84 VAL HA H 4.112 0.006 1 601 63 84 VAL HB H 2.080 0.006 1 602 63 84 VAL HG1 H 0.569 0.006 2 603 63 84 VAL HG2 H 0.490 0.006 2 604 63 84 VAL C C 175.653 0.16 1 605 63 84 VAL CA C 62.401 0.16 1 606 63 84 VAL CB C 31.201 0.16 1 607 63 84 VAL CG1 C 20.720 0.16 1 608 63 84 VAL CG2 C 18.597 0.16 1 609 63 84 VAL N N 121.955 0.24 1 610 64 85 SER H H 8.655 0.006 1 611 64 85 SER HA H 4.588 0.006 1 612 64 85 SER HB2 H 4.343 0.006 2 613 64 85 SER HB3 H 4.159 0.006 2 614 64 85 SER CA C 57.023 0.16 1 615 64 85 SER CB C 64.897 0.16 1 616 64 85 SER N N 115.830 0.24 1 617 65 86 ALA HA H 4.420 0.006 1 618 65 86 ALA HB H 1.480 0.006 1 619 65 86 ALA C C 177.447 0.16 1 620 65 86 ALA CA C 55.103 0.16 1 621 65 86 ALA CB C 19.051 0.16 1 622 66 87 ASN H H 8.277 0.006 1 623 66 87 ASN HA H 5.397 0.006 1 624 66 87 ASN HB2 H 3.377 0.006 2 625 66 87 ASN HB3 H 2.784 0.006 2 626 66 87 ASN C C 174.288 0.16 1 627 66 87 ASN CA C 52.732 0.16 1 628 66 87 ASN CB C 41.743 0.16 1 629 66 87 ASN N N 110.036 0.24 1 630 67 88 GLU H H 7.770 0.006 1 631 67 88 GLU HA H 5.557 0.006 1 632 67 88 GLU HB2 H 2.008 0.006 1 633 67 88 GLU HB3 H 2.008 0.006 1 634 67 88 GLU HG2 H 2.160 0.006 2 635 67 88 GLU HG3 H 1.932 0.006 2 636 67 88 GLU C C 172.156 0.16 1 637 67 88 GLU CA C 56.786 0.16 1 638 67 88 GLU CB C 33.897 0.16 1 639 67 88 GLU CG C 36.860 0.16 1 640 67 88 GLU N N 123.717 0.24 1 641 68 89 LEU H H 9.391 0.006 1 642 68 89 LEU HA H 4.506 0.006 1 643 68 89 LEU HB2 H 1.399 0.006 2 644 68 89 LEU HB3 H 0.830 0.006 2 645 68 89 LEU HG H 0.647 0.006 1 646 68 89 LEU HD1 H -0.409 0.006 2 647 68 89 LEU HD2 H -0.868 0.006 2 648 68 89 LEU C C 174.518 0.16 1 649 68 89 LEU CA C 53.376 0.16 1 650 68 89 LEU CB C 45.449 0.16 1 651 68 89 LEU CG C 27.358 0.16 1 652 68 89 LEU CD1 C 22.709 0.16 1 653 68 89 LEU CD2 C 19.221 0.16 1 654 68 89 LEU N N 130.010 0.24 1 655 69 90 HIS H H 9.162 0.006 1 656 69 90 HIS HA H 5.580 0.006 1 657 69 90 HIS HB2 H 3.168 0.006 2 658 69 90 HIS HB3 H 3.038 0.006 2 659 69 90 HIS HD2 H 6.904 0.006 3 660 69 90 HIS C C 174.303 0.16 1 661 69 90 HIS CA C 53.722 0.16 1 662 69 90 HIS CB C 31.449 0.16 1 663 69 90 HIS N N 127.335 0.24 1 664 70 91 HIS H H 8.703 0.006 1 665 70 91 HIS HA H 4.952 0.006 1 666 70 91 HIS HB2 H 2.755 0.006 2 667 70 91 HIS HB3 H 2.499 0.006 2 668 70 91 HIS HD2 H 7.177 0.006 3 669 70 91 HIS CA C 55.359 0.16 1 670 70 91 HIS CB C 31.367 0.16 1 671 70 91 HIS N N 125.779 0.24 1 672 72 93 GLY HA2 H 4.038 0.006 2 673 72 93 GLY HA3 H 3.590 0.006 2 674 72 93 GLY C C 173.736 0.16 1 675 72 93 GLY CA C 44.986 0.16 1 676 73 94 MET H H 7.785 0.006 1 677 73 94 MET HA H 4.646 0.006 1 678 73 94 MET HB2 H 2.088 0.006 2 679 73 94 MET HB3 H 1.586 0.006 2 680 73 94 MET HG2 H 2.350 0.006 2 681 73 94 MET HG3 H 2.287 0.006 2 682 73 94 MET C C 174.641 0.16 1 683 73 94 MET CA C 53.958 0.16 1 684 73 94 MET CB C 36.065 0.16 1 685 73 94 MET CG C 31.949 0.16 1 686 73 94 MET N N 119.614 0.24 1 687 74 95 THR H H 8.149 0.006 1 688 74 95 THR HA H 4.982 0.006 1 689 74 95 THR HB H 3.752 0.006 1 690 74 95 THR HG2 H 0.837 0.006 1 691 74 95 THR C C 172.739 0.16 1 692 74 95 THR CA C 61.647 0.16 1 693 74 95 THR CB C 69.482 0.16 1 694 74 95 THR CG2 C 22.269 0.16 1 695 74 95 THR N N 117.472 0.24 1 696 75 96 PHE H H 9.964 0.006 1 697 75 96 PHE HA H 4.643 0.006 1 698 75 96 PHE HB2 H 3.268 0.006 2 699 75 96 PHE HB3 H 2.980 0.006 2 700 75 96 PHE HD1 H 7.060 0.006 3 701 75 96 PHE HE1 H 7.173 0.006 3 702 75 96 PHE C C 174.380 0.16 1 703 75 96 PHE CA C 55.811 0.16 1 704 75 96 PHE CB C 42.908 0.16 1 705 75 96 PHE N N 125.886 0.24 1 706 76 97 TYR H H 9.383 0.006 1 707 76 97 TYR HA H 5.804 0.006 1 708 76 97 TYR HB2 H 3.222 0.006 2 709 76 97 TYR HB3 H 2.852 0.006 2 710 76 97 TYR HD1 H 7.312 0.006 3 711 76 97 TYR HE1 H 6.787 0.006 3 712 76 97 TYR C C 176.757 0.16 1 713 76 97 TYR CA C 55.802 0.16 1 714 76 97 TYR CB C 40.811 0.16 1 715 76 97 TYR N N 119.760 0.24 1 716 77 98 ARG H H 7.834 0.006 1 717 77 98 ARG HA H 3.356 0.006 1 718 77 98 ARG HB2 H 1.272 0.006 2 719 77 98 ARG HB3 H 0.615 0.006 2 720 77 98 ARG HG2 H 0.993 0.006 2 721 77 98 ARG HG3 H 0.626 0.006 2 722 77 98 ARG HD2 H 3.206 0.006 2 723 77 98 ARG HD3 H 2.934 0.006 2 724 77 98 ARG C C 176.374 0.16 1 725 77 98 ARG CA C 56.442 0.16 1 726 77 98 ARG CB C 30.927 0.16 1 727 77 98 ARG CG C 26.755 0.16 1 728 77 98 ARG CD C 43.888 0.16 1 729 77 98 ARG N N 126.779 0.24 1 730 78 99 GLU H H 8.979 0.006 1 731 78 99 GLU HA H 4.237 0.006 1 732 78 99 GLU HB2 H 1.971 0.006 2 733 78 99 GLU HB3 H 1.835 0.006 2 734 78 99 GLU HG2 H 2.217 0.006 2 735 78 99 GLU HG3 H 2.158 0.006 2 736 78 99 GLU C C 175.269 0.16 1 737 78 99 GLU CA C 57.064 0.16 1 738 78 99 GLU CB C 31.116 0.16 1 739 78 99 GLU CG C 37.205 0.16 1 740 78 99 GLU N N 130.748 0.24 1 741 79 100 LYS H H 8.012 0.006 1 742 79 100 LYS HA H 4.117 0.006 1 743 79 100 LYS HB2 H 1.744 0.006 2 744 79 100 LYS HB3 H 1.686 0.006 2 745 79 100 LYS HG2 H 1.361 0.006 1 746 79 100 LYS HG3 H 1.361 0.006 1 747 79 100 LYS HE2 H 2.976 0.006 1 748 79 100 LYS HE3 H 2.976 0.006 1 749 79 100 LYS CA C 57.819 0.16 1 750 79 100 LYS CB C 33.816 0.16 1 751 79 100 LYS CG C 24.637 0.16 1 752 79 100 LYS CE C 42.064 0.16 1 753 79 100 LYS N N 130.103 0.24 1 stop_ save_