data_25761 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of a DUF1491 family protein (CC_1065) from Caulobacter crescentus CB15 ; _BMRB_accession_number 25761 _BMRB_flat_file_name bmr25761.str _Entry_type original _Submission_date 2015-08-19 _Accession_date 2015-08-19 _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 Qin Haina . . 2 Serrano Pedro . . 3 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 585 "13C chemical shifts" 355 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-12 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25760 GNPTAB stop_ _Original_release_date 2015-10-12 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of a DUF1491 family protein (CC_1065) from Caulobacter crescentus CB15 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qin Haina T . 2 Wuthrich Kurt . . 3 Serrano Pedro . . stop_ _Journal_abbreviation 'to be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PC07372D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12262.887 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GMLLSTDIWVAALIRRAELG GAFATVARKGDARAGAVLVK AVDRREGTARLFSEATRGDG ERFWMQPVRSTFEPDLDAYA ERAARIDPDIWVVEIEDRDG RHFLTEPVES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 MET 3 3 LEU 4 4 LEU 5 5 SER 6 6 THR 7 7 ASP 8 8 ILE 9 9 TRP 10 10 VAL 11 11 ALA 12 12 ALA 13 13 LEU 14 14 ILE 15 15 ARG 16 16 ARG 17 17 ALA 18 18 GLU 19 19 LEU 20 20 GLY 21 21 GLY 22 22 ALA 23 23 PHE 24 24 ALA 25 25 THR 26 26 VAL 27 27 ALA 28 28 ARG 29 29 LYS 30 30 GLY 31 31 ASP 32 32 ALA 33 33 ARG 34 34 ALA 35 35 GLY 36 36 ALA 37 37 VAL 38 38 LEU 39 39 VAL 40 40 LYS 41 41 ALA 42 42 VAL 43 43 ASP 44 44 ARG 45 45 ARG 46 46 GLU 47 47 GLY 48 48 THR 49 49 ALA 50 50 ARG 51 51 LEU 52 52 PHE 53 53 SER 54 54 GLU 55 55 ALA 56 56 THR 57 57 ARG 58 58 GLY 59 59 ASP 60 60 GLY 61 61 GLU 62 62 ARG 63 63 PHE 64 64 TRP 65 65 MET 66 66 GLN 67 67 PRO 68 68 VAL 69 69 ARG 70 70 SER 71 71 THR 72 72 PHE 73 73 GLU 74 74 PRO 75 75 ASP 76 76 LEU 77 77 ASP 78 78 ALA 79 79 TYR 80 80 ALA 81 81 GLU 82 82 ARG 83 83 ALA 84 84 ALA 85 85 ARG 86 86 ILE 87 87 ASP 88 88 PRO 89 89 ASP 90 90 ILE 91 91 TRP 92 92 VAL 93 93 VAL 94 94 GLU 95 95 ILE 96 96 GLU 97 97 ASP 98 98 ARG 99 99 ASP 100 100 GLY 101 101 ARG 102 102 HIS 103 103 PHE 104 104 LEU 105 105 THR 106 106 GLU 107 107 PRO 108 108 VAL 109 109 GLU 110 110 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2N6E "Nmr Structure Of A Duf1491 Family Protein (cc_1065) From Caulobacter Crescentus Cb15" 100.00 110 100.00 100.00 1.48e-69 PDB 4GOQ "Crystal Structure Of A Hypothetical Protein (Cc_1065) From Caulobacter Crescentus Cb15 At 1.87 A Resolution" 100.00 110 98.18 98.18 2.49e-67 GB AAK23049 "hypothetical protein CC_1065 [Caulobacter crescentus CB15]" 99.09 109 100.00 100.00 8.04e-69 GB ACL94583 "conserved hypothetical protein [Caulobacter crescentus NA1000]" 99.09 109 100.00 100.00 8.04e-69 REF NP_419881 "hypothetical protein CC_1065 [Caulobacter crescentus CB15]" 99.09 109 100.00 100.00 8.04e-69 REF WP_010918949 "hypothetical protein [Caulobacter vibrioides]" 99.09 109 100.00 100.00 8.04e-69 REF YP_002516491 "conserved hypothetical protein [Caulobacter crescentus NA1000]" 99.09 109 100.00 100.00 8.04e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity a-proteobacteria 190650 Bacteria . . . 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 $entity 'recombinant technology' . Escherichia coli . pSpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '[U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_APSY_4D-HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _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' 0.240 . M 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 '2D 1H-15N HSQC' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' 'APSY 4D-HACANH' 'APSY 5D-CBCACONH' 'APSY 5D-HACACONH' 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 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 2 2 MET HA H 4.380 0.000 . 2 2 2 MET HB2 H 1.941 0.000 . 3 2 2 MET HB3 H 1.909 0.000 . 4 2 2 MET CA C 52.819 0.000 . 5 2 2 MET CB C 30.830 0.000 . 6 3 3 LEU H H 8.399 0.000 . 7 3 3 LEU HA H 4.290 0.000 . 8 3 3 LEU HB2 H 1.567 0.000 . 9 3 3 LEU HB3 H 1.503 0.000 . 10 3 3 LEU HG H 1.513 0.000 . 11 3 3 LEU HD1 H 0.765 0.000 . 12 3 3 LEU HD2 H 0.808 0.000 . 13 3 3 LEU CA C 52.670 0.000 . 14 3 3 LEU CB C 39.928 0.000 . 15 3 3 LEU CG C 24.554 0.000 . 16 3 3 LEU CD1 C 21.320 0.000 . 17 3 3 LEU CD2 C 22.295 0.000 . 18 3 3 LEU N N 123.960 0.000 . 19 4 4 LEU H H 8.134 0.000 . 20 4 4 LEU HA H 4.457 0.000 . 21 4 4 LEU HB2 H 1.664 0.000 . 22 4 4 LEU HB3 H 1.580 0.000 . 23 4 4 LEU HG H 1.699 0.000 . 24 4 4 LEU HD1 H 0.868 0.000 . 25 4 4 LEU HD2 H 0.923 0.000 . 26 4 4 LEU CA C 51.647 0.000 . 27 4 4 LEU CB C 41.002 0.000 . 28 4 4 LEU CG C 24.417 0.000 . 29 4 4 LEU CD1 C 21.187 0.000 . 30 4 4 LEU CD2 C 22.694 0.000 . 31 4 4 LEU N N 123.372 0.000 . 32 5 5 SER H H 8.075 0.000 . 33 5 5 SER HA H 4.628 0.000 . 34 5 5 SER HB2 H 4.101 0.000 . 35 5 5 SER HB3 H 4.292 0.000 . 36 5 5 SER CA C 56.192 0.000 . 37 5 5 SER CB C 61.291 0.000 . 38 5 5 SER N N 117.439 0.000 . 39 6 6 THR H H 7.681 0.000 . 40 6 6 THR HA H 3.713 0.000 . 41 6 6 THR HB H 3.846 0.000 . 42 6 6 THR HG2 H 0.136 0.000 . 43 6 6 THR CA C 64.981 0.000 . 44 6 6 THR CB C 65.860 0.000 . 45 6 6 THR CG2 C 19.503 0.000 . 46 6 6 THR N N 121.297 0.000 . 47 7 7 ASP H H 9.044 0.000 . 48 7 7 ASP HA H 3.742 0.000 . 49 7 7 ASP HB2 H 2.828 0.000 . 50 7 7 ASP HB3 H 2.854 0.000 . 51 7 7 ASP CA C 54.997 0.000 . 52 7 7 ASP CB C 36.792 0.000 . 53 7 7 ASP N N 119.550 0.000 . 54 8 8 ILE H H 7.749 0.000 . 55 8 8 ILE HA H 3.721 0.000 . 56 8 8 ILE HB H 1.970 0.000 . 57 8 8 ILE HG12 H 1.565 0.000 . 58 8 8 ILE HG13 H 1.225 0.000 . 59 8 8 ILE HG2 H 0.921 0.000 . 60 8 8 ILE HD1 H 0.821 0.000 . 61 8 8 ILE CA C 60.975 0.000 . 62 8 8 ILE CB C 35.127 0.000 . 63 8 8 ILE CG1 C 25.679 0.000 . 64 8 8 ILE CG2 C 15.431 0.000 . 65 8 8 ILE CD1 C 9.522 0.000 . 66 8 8 ILE N N 123.495 0.000 . 67 9 9 TRP H H 8.232 0.000 . 68 9 9 TRP HA H 3.844 0.000 . 69 9 9 TRP HB2 H 3.471 0.000 . 70 9 9 TRP HB3 H 3.079 0.000 . 71 9 9 TRP HD1 H 7.234 0.000 . 72 9 9 TRP HE3 H 7.259 0.000 . 73 9 9 TRP HZ2 H 7.893 0.000 . 74 9 9 TRP HZ3 H 6.684 0.000 . 75 9 9 TRP HH2 H 6.767 0.000 . 76 9 9 TRP CA C 60.136 0.000 . 77 9 9 TRP CB C 26.975 0.000 . 78 9 9 TRP CD1 C 129.902 0.000 . 79 9 9 TRP CE3 C 122.702 0.000 . 80 9 9 TRP CZ2 C 119.175 0.000 . 81 9 9 TRP CZ3 C 124.326 0.000 . 82 9 9 TRP CH2 C 128.555 0.000 . 83 9 9 TRP N N 124.446 0.000 . 84 9 9 TRP NE1 N 131.060 0.000 . 85 10 10 VAL H H 9.240 0.000 . 86 10 10 VAL HA H 3.165 0.000 . 87 10 10 VAL HB H 1.594 0.000 . 88 10 10 VAL HG1 H 0.801 0.000 . 89 10 10 VAL HG2 H 0.408 0.000 . 90 10 10 VAL CA C 64.235 0.000 . 91 10 10 VAL CB C 29.016 0.000 . 92 10 10 VAL CG1 C 19.625 0.000 . 93 10 10 VAL CG2 C 21.041 0.000 . 94 10 10 VAL N N 121.207 0.000 . 95 11 11 ALA H H 7.718 0.000 . 96 11 11 ALA HA H 3.849 0.000 . 97 11 11 ALA HB H 1.382 0.000 . 98 11 11 ALA CA C 52.479 0.000 . 99 11 11 ALA CB C 15.145 0.000 . 100 11 11 ALA N N 120.679 0.000 . 101 12 12 ALA H H 7.642 0.000 . 102 12 12 ALA HA H 3.905 0.000 . 103 12 12 ALA HB H 1.194 0.000 . 104 12 12 ALA CA C 51.996 0.000 . 105 12 12 ALA CB C 14.939 0.000 . 106 12 12 ALA N N 120.217 0.000 . 107 13 13 LEU H H 7.320 0.000 . 108 13 13 LEU HA H 3.545 0.000 . 109 13 13 LEU HB2 H 1.617 0.000 . 110 13 13 LEU HB3 H 0.360 0.000 . 111 13 13 LEU HG H 1.020 0.000 . 112 13 13 LEU HD1 H 0.666 0.000 . 113 13 13 LEU HD2 H 0.650 0.000 . 114 13 13 LEU CA C 55.541 0.000 . 115 13 13 LEU CB C 38.449 0.000 . 116 13 13 LEU CG C 24.970 0.000 . 117 13 13 LEU CD1 C 24.650 0.000 . 118 13 13 LEU CD2 C 21.483 0.000 . 119 13 13 LEU N N 122.821 0.000 . 120 14 14 ILE H H 8.105 0.000 . 121 14 14 ILE HA H 3.052 0.000 . 122 14 14 ILE HB H 1.674 0.000 . 123 14 14 ILE HG12 H 0.832 0.000 . 124 14 14 ILE HG13 H 1.461 0.000 . 125 14 14 ILE HG2 H 0.593 0.000 . 126 14 14 ILE HD1 H 0.671 0.000 . 127 14 14 ILE CA C 62.205 0.000 . 128 14 14 ILE CB C 34.777 0.000 . 129 14 14 ILE CG1 C 26.139 0.000 . 130 14 14 ILE CG2 C 10.650 0.000 . 131 14 14 ILE CD1 C 14.129 0.000 . 132 14 14 ILE N N 117.258 0.000 . 133 15 15 ARG H H 7.574 0.000 . 134 15 15 ARG HA H 3.960 0.000 . 135 15 15 ARG HB2 H 1.759 0.000 . 136 15 15 ARG HB3 H 1.759 0.000 . 137 15 15 ARG HG2 H 1.506 0.000 . 138 15 15 ARG HG3 H 1.566 0.000 . 139 15 15 ARG CA C 56.068 0.000 . 140 15 15 ARG CB C 27.302 0.000 . 141 15 15 ARG CG C 24.470 0.000 . 142 15 15 ARG N N 117.921 0.000 . 143 16 16 ARG H H 7.832 0.000 . 144 16 16 ARG HA H 3.701 0.000 . 145 16 16 ARG HB2 H 1.579 0.000 . 146 16 16 ARG HB3 H 1.579 0.000 . 147 16 16 ARG HG2 H 1.827 0.000 . 148 16 16 ARG HG3 H 1.312 0.000 . 149 16 16 ARG HD2 H 3.251 0.000 . 150 16 16 ARG HD3 H 3.251 0.000 . 151 16 16 ARG CA C 57.654 0.000 . 152 16 16 ARG CB C 28.131 0.000 . 153 16 16 ARG CG C 25.901 0.000 . 154 16 16 ARG CD C 40.855 0.000 . 155 16 16 ARG N N 118.635 0.000 . 156 17 17 ALA H H 7.856 0.000 . 157 17 17 ALA HA H 3.052 0.000 . 158 17 17 ALA HB H 0.640 0.000 . 159 17 17 ALA CA C 62.360 0.000 . 160 17 17 ALA CB C 15.553 0.000 . 161 17 17 ALA N N 122.335 0.000 . 162 18 18 GLU H H 8.303 0.000 . 163 18 18 GLU HA H 3.991 0.000 . 164 18 18 GLU HB2 H 1.848 0.000 . 165 18 18 GLU HB3 H 2.061 0.000 . 166 18 18 GLU HG2 H 2.105 0.000 . 167 18 18 GLU HG3 H 2.464 0.000 . 168 18 18 GLU CA C 56.489 0.000 . 169 18 18 GLU CB C 26.786 0.000 . 170 18 18 GLU CG C 34.167 0.000 . 171 18 18 GLU N N 118.223 0.000 . 172 19 19 LEU H H 8.402 0.000 . 173 19 19 LEU HA H 4.004 0.000 . 174 19 19 LEU HB2 H 1.726 0.000 . 175 19 19 LEU HB3 H 1.405 0.000 . 176 19 19 LEU HG H 1.653 0.000 . 177 19 19 LEU HD1 H 0.752 0.000 . 178 19 19 LEU HD2 H 0.781 0.000 . 179 19 19 LEU CA C 54.857 0.000 . 180 19 19 LEU CB C 39.115 0.000 . 181 19 19 LEU CG C 24.585 0.000 . 182 19 19 LEU CD1 C 22.762 0.000 . 183 19 19 LEU CD2 C 20.608 0.000 . 184 19 19 LEU N N 122.454 0.000 . 185 20 20 GLY H H 7.468 0.000 . 186 20 20 GLY HA2 H 4.344 0.000 . 187 20 20 GLY HA3 H 3.526 0.000 . 188 20 20 GLY CA C 42.743 0.000 . 189 20 20 GLY N N 105.446 0.000 . 190 21 21 GLY H H 7.754 0.000 . 191 21 21 GLY HA2 H 3.675 0.000 . 192 21 21 GLY HA3 H 4.223 0.000 . 193 21 21 GLY CA C 42.627 0.000 . 194 21 21 GLY N N 107.714 0.000 . 195 22 22 ALA H H 8.012 0.000 . 196 22 22 ALA HA H 4.664 0.000 . 197 22 22 ALA HB H 1.376 0.000 . 198 22 22 ALA CA C 48.238 0.000 . 199 22 22 ALA CB C 19.283 0.000 . 200 22 22 ALA N N 123.725 0.000 . 201 23 23 PHE H H 8.128 0.000 . 202 23 23 PHE HA H 4.839 0.000 . 203 23 23 PHE HB2 H 3.003 0.000 . 204 23 23 PHE HB3 H 3.003 0.000 . 205 23 23 PHE HD1 H 7.167 0.000 . 206 23 23 PHE HD2 H 7.167 0.000 . 207 23 23 PHE HE1 H 7.239 0.000 . 208 23 23 PHE HE2 H 7.239 0.000 . 209 23 23 PHE CA C 53.762 0.000 . 210 23 23 PHE CB C 38.656 0.000 . 211 23 23 PHE CD1 C 134.673 0.000 . 212 23 23 PHE CD2 C 134.673 0.000 . 213 23 23 PHE CE1 C 134.449 0.000 . 214 23 23 PHE CE2 C 134.470 0.000 . 215 23 23 PHE N N 117.564 0.000 . 216 24 24 ALA H H 8.542 0.000 . 217 24 24 ALA HA H 5.452 0.000 . 218 24 24 ALA HB H 1.014 0.000 . 219 24 24 ALA CA C 47.511 0.000 . 220 24 24 ALA CB C 21.378 0.000 . 221 24 24 ALA N N 128.638 0.000 . 222 25 25 THR H H 9.003 0.000 . 223 25 25 THR HA H 4.394 0.000 . 224 25 25 THR HB H 3.804 0.000 . 225 25 25 THR HG2 H 1.000 0.000 . 226 25 25 THR CA C 57.830 0.000 . 227 25 25 THR CB C 69.095 0.000 . 228 25 25 THR CG2 C 18.392 0.000 . 229 25 25 THR N N 115.207 0.000 . 230 26 26 VAL H H 8.739 0.000 . 231 26 26 VAL HA H 4.182 0.000 . 232 26 26 VAL HB H 2.118 0.000 . 233 26 26 VAL HG1 H 0.951 0.000 . 234 26 26 VAL HG2 H 1.102 0.000 . 235 26 26 VAL CA C 60.486 0.000 . 236 26 26 VAL CB C 28.548 0.000 . 237 26 26 VAL CG1 C 20.069 0.000 . 238 26 26 VAL CG2 C 19.718 0.000 . 239 26 26 VAL N N 125.712 0.000 . 240 27 27 ALA H H 8.412 0.000 . 241 27 27 ALA HA H 4.245 0.000 . 242 27 27 ALA HB H 1.218 0.000 . 243 27 27 ALA CA C 50.742 0.000 . 244 27 27 ALA CB C 16.531 0.000 . 245 27 27 ALA N N 134.206 0.000 . 246 28 28 ARG H H 8.090 0.000 . 247 28 28 ARG HA H 4.208 0.000 . 248 28 28 ARG HB2 H 1.586 0.000 . 249 28 28 ARG HB3 H 1.458 0.000 . 250 28 28 ARG HG2 H 1.395 0.000 . 251 28 28 ARG HG3 H 1.365 0.000 . 252 28 28 ARG HD2 H 2.856 0.000 . 253 28 28 ARG HD3 H 2.856 0.000 . 254 28 28 ARG CA C 53.658 0.000 . 255 28 28 ARG CB C 31.000 0.000 . 256 28 28 ARG CG C 25.452 0.000 . 257 28 28 ARG CD C 40.458 0.000 . 258 28 28 ARG N N 117.751 0.000 . 259 29 29 LYS H H 8.536 0.000 . 260 29 29 LYS HA H 3.109 0.000 . 261 29 29 LYS HB2 H 1.058 0.000 . 262 29 29 LYS HB3 H 1.205 0.000 . 263 29 29 LYS HG2 H 1.409 0.000 . 264 29 29 LYS HG3 H 1.409 0.000 . 265 29 29 LYS HE2 H 2.837 0.000 . 266 29 29 LYS CA C 52.792 0.000 . 267 29 29 LYS CB C 30.289 0.000 . 268 29 29 LYS CG C 26.935 0.000 . 269 29 29 LYS CD C 21.700 0.000 . 270 29 29 LYS CE C 39.408 0.000 . 271 29 29 LYS N N 128.417 0.000 . 272 30 30 GLY HA2 H 2.886 0.000 . 273 30 30 GLY HA3 H 3.804 0.000 . 274 30 30 GLY CA C 40.858 0.000 . 275 31 31 ASP H H 8.445 0.000 . 276 31 31 ASP HA H 4.504 0.000 . 277 31 31 ASP HB2 H 2.492 0.000 . 278 31 31 ASP HB3 H 2.701 0.000 . 279 31 31 ASP CA C 52.637 0.000 . 280 31 31 ASP CB C 40.350 0.000 . 281 31 31 ASP N N 120.477 0.000 . 282 32 32 ALA H H 9.236 0.000 . 283 32 32 ALA HA H 4.369 0.000 . 284 32 32 ALA HB H 1.620 0.000 . 285 32 32 ALA CA C 53.287 0.000 . 286 32 32 ALA CB C 17.055 0.000 . 287 32 32 ALA N N 133.865 0.000 . 288 33 33 ARG H H 7.913 0.000 . 289 33 33 ARG HA H 4.414 0.000 . 290 33 33 ARG HB2 H 1.911 0.000 . 291 33 33 ARG HB3 H 1.911 0.000 . 292 33 33 ARG HG2 H 1.662 0.000 . 293 33 33 ARG HG3 H 1.570 0.000 . 294 33 33 ARG CA C 55.785 0.000 . 295 33 33 ARG CB C 28.183 0.000 . 296 33 33 ARG CG C 24.996 0.000 . 297 33 33 ARG N N 113.991 0.000 . 298 34 34 ALA H H 8.306 0.000 . 299 34 34 ALA HA H 4.674 0.000 . 300 34 34 ALA HB H 1.216 0.000 . 301 34 34 ALA CA C 48.536 0.000 . 302 34 34 ALA CB C 17.814 0.000 . 303 34 34 ALA N N 120.593 0.000 . 304 35 35 GLY H H 7.715 0.000 . 305 35 35 GLY HA2 H 4.076 0.000 . 306 35 35 GLY HA3 H 4.136 0.000 . 307 35 35 GLY CA C 44.450 0.000 . 308 35 35 GLY N N 107.349 0.000 . 309 36 36 ALA H H 8.935 0.000 . 310 36 36 ALA HA H 4.358 0.000 . 311 36 36 ALA HB H 1.365 0.000 . 312 36 36 ALA CA C 49.141 0.000 . 313 36 36 ALA CB C 16.967 0.000 . 314 36 36 ALA N N 127.073 0.000 . 315 37 37 VAL H H 7.830 0.000 . 316 37 37 VAL HA H 4.749 0.000 . 317 37 37 VAL HB H 1.792 0.000 . 318 37 37 VAL HG1 H 0.958 0.000 . 319 37 37 VAL HG2 H 0.467 0.000 . 320 37 37 VAL CB C 33.582 0.000 . 321 37 37 VAL CG1 C 20.272 0.000 . 322 37 37 VAL CG2 C 19.660 0.000 . 323 37 37 VAL N N 116.903 0.000 . 324 38 38 LEU H H 8.926 0.000 . 325 38 38 LEU HA H 5.531 0.000 . 326 38 38 LEU HB2 H 2.118 0.000 . 327 38 38 LEU HB3 H 1.437 0.000 . 328 38 38 LEU HG H 1.912 0.000 . 329 38 38 LEU HD1 H 0.970 0.000 . 330 38 38 LEU HD2 H 1.130 0.000 . 331 38 38 LEU CA C 50.875 0.000 . 332 38 38 LEU CB C 41.970 0.000 . 333 38 38 LEU CG C 24.595 0.000 . 334 38 38 LEU CD1 C 23.700 0.000 . 335 38 38 LEU CD2 C 21.604 0.000 . 336 38 38 LEU N N 126.366 0.000 . 337 39 39 VAL H H 8.819 0.000 . 338 39 39 VAL HA H 4.879 0.000 . 339 39 39 VAL HB H 1.764 0.000 . 340 39 39 VAL HG1 H 0.696 0.000 . 341 39 39 VAL HG2 H 0.765 0.000 . 342 39 39 VAL CA C 58.343 0.000 . 343 39 39 VAL CB C 32.192 0.000 . 344 39 39 VAL CG1 C 19.356 0.000 . 345 39 39 VAL CG2 C 17.997 0.000 . 346 39 39 VAL N N 121.843 0.000 . 347 40 40 LYS H H 9.438 0.000 . 348 40 40 LYS HA H 5.279 0.000 . 349 40 40 LYS HB2 H 1.810 0.000 . 350 40 40 LYS HB3 H 1.351 0.000 . 351 40 40 LYS HG3 H 1.021 0.000 . 352 40 40 LYS HD2 H 1.517 0.000 . 353 40 40 LYS HD3 H 1.457 0.000 . 354 40 40 LYS HE2 H 2.368 0.000 . 355 40 40 LYS HE3 H 2.576 0.000 . 356 40 40 LYS CA C 47.991 0.000 . 357 40 40 LYS CB C 31.682 0.000 . 358 40 40 LYS CG C 23.565 0.000 . 359 40 40 LYS CD C 27.075 0.000 . 360 40 40 LYS CE C 38.910 0.000 . 361 40 40 LYS N N 129.592 0.000 . 362 41 41 ALA H H 9.349 0.000 . 363 41 41 ALA HA H 5.249 0.000 . 364 41 41 ALA HB H 1.313 0.000 . 365 41 41 ALA CA C 51.816 0.000 . 366 41 41 ALA CB C 17.645 0.000 . 367 41 41 ALA N N 131.659 0.000 . 368 42 42 VAL H H 9.517 0.000 . 369 42 42 VAL HA H 4.269 0.000 . 370 42 42 VAL HB H 2.022 0.000 . 371 42 42 VAL HG2 H 0.830 0.000 . 372 42 42 VAL CA C 59.621 0.000 . 373 42 42 VAL CB C 31.878 0.000 . 374 42 42 VAL CG1 C 18.233 0.000 . 375 42 42 VAL CG2 C 18.775 0.000 . 376 42 42 VAL N N 127.668 0.000 . 377 43 43 ASP H H 8.821 0.000 . 378 43 43 ASP HA H 4.886 0.000 . 379 43 43 ASP HB2 H 3.207 0.000 . 380 43 43 ASP HB3 H 2.308 0.000 . 381 43 43 ASP CA C 49.630 0.000 . 382 43 43 ASP CB C 38.527 0.000 . 383 43 43 ASP N N 127.524 0.000 . 384 44 44 ARG H H 8.435 0.000 . 385 44 44 ARG HA H 4.095 0.000 . 386 44 44 ARG HB2 H 1.627 0.000 . 387 44 44 ARG HB3 H 1.830 0.000 . 388 44 44 ARG HG2 H 1.537 0.000 . 389 44 44 ARG HG3 H 1.665 0.000 . 390 44 44 ARG HD2 H 3.139 0.000 . 391 44 44 ARG HD3 H 3.072 0.000 . 392 44 44 ARG CA C 54.671 0.000 . 393 44 44 ARG CB C 28.094 0.000 . 394 44 44 ARG CG C 25.027 0.000 . 395 44 44 ARG CD C 40.853 0.000 . 396 44 44 ARG N N 123.676 0.000 . 397 45 45 ARG H H 8.551 0.000 . 398 45 45 ARG HA H 4.131 0.000 . 399 45 45 ARG HB2 H 2.046 0.000 . 400 45 45 ARG HB3 H 2.046 0.000 . 401 45 45 ARG HG2 H 1.712 0.000 . 402 45 45 ARG HG3 H 1.533 0.000 . 403 45 45 ARG HD2 H 3.211 0.000 . 404 45 45 ARG HD3 H 3.211 0.000 . 405 45 45 ARG CA C 56.607 0.000 . 406 45 45 ARG CB C 28.064 0.000 . 407 45 45 ARG CG C 25.031 0.000 . 408 45 45 ARG CD C 41.178 0.000 . 409 45 45 ARG N N 120.486 0.000 . 410 46 46 GLU H H 7.918 0.000 . 411 46 46 GLU HA H 4.253 0.000 . 412 46 46 GLU HB2 H 2.080 0.000 . 413 46 46 GLU HB3 H 1.665 0.000 . 414 46 46 GLU HG2 H 2.286 0.000 . 415 46 46 GLU HG3 H 2.176 0.000 . 416 46 46 GLU CA C 53.438 0.000 . 417 46 46 GLU CB C 28.616 0.000 . 418 46 46 GLU CG C 33.840 0.000 . 419 46 46 GLU N N 116.189 0.000 . 420 47 47 GLY H H 8.159 0.000 . 421 47 47 GLY HA2 H 3.872 0.000 . 422 47 47 GLY HA3 H 4.018 0.000 . 423 47 47 GLY CA C 43.970 0.000 . 424 47 47 GLY N N 108.218 0.000 . 425 48 48 THR H H 7.485 0.000 . 426 48 48 THR HA H 4.639 0.000 . 427 48 48 THR HB H 4.288 0.000 . 428 48 48 THR HG2 H 1.123 0.000 . 429 48 48 THR CA C 57.215 0.000 . 430 48 48 THR CB C 69.275 0.000 . 431 48 48 THR CG2 C 19.417 0.000 . 432 48 48 THR N N 109.683 0.000 . 433 49 49 ALA H H 8.530 0.000 . 434 49 49 ALA HA H 5.156 0.000 . 435 49 49 ALA HB H 1.025 0.000 . 436 49 49 ALA CA C 48.011 0.000 . 437 49 49 ALA CB C 21.004 0.000 . 438 49 49 ALA N N 122.571 0.000 . 439 50 50 ARG H H 8.168 0.000 . 440 50 50 ARG HA H 4.640 0.000 . 441 50 50 ARG HB2 H 1.426 0.000 . 442 50 50 ARG HB3 H 0.968 0.000 . 443 50 50 ARG HG2 H 1.593 0.000 . 444 50 50 ARG HG3 H 1.593 0.000 . 445 50 50 ARG HD2 H 3.048 0.000 . 446 50 50 ARG HD3 H 3.218 0.000 . 447 50 50 ARG CA C 51.506 0.000 . 448 50 50 ARG CB C 33.832 0.000 . 449 50 50 ARG CG C 25.186 0.000 . 450 50 50 ARG CD C 41.528 0.000 . 451 50 50 ARG N N 115.654 0.000 . 452 51 51 LEU H H 8.213 0.000 . 453 51 51 LEU HA H 5.274 0.000 . 454 51 51 LEU HB2 H 1.107 0.000 . 455 51 51 LEU HB3 H 1.834 0.000 . 456 51 51 LEU HG H 1.204 0.000 . 457 51 51 LEU HD1 H 0.878 0.000 . 458 51 51 LEU HD2 H 0.843 0.000 . 459 51 51 LEU CA C 50.376 0.000 . 460 51 51 LEU CB C 44.159 0.000 . 461 51 51 LEU CG C 23.507 0.000 . 462 51 51 LEU CD1 C 22.881 0.000 . 463 51 51 LEU CD2 C 24.745 0.000 . 464 51 51 LEU N N 122.400 0.000 . 465 52 52 PHE H H 9.546 0.000 . 466 52 52 PHE HA H 5.550 0.000 . 467 52 52 PHE HB2 H 2.614 0.000 . 468 52 52 PHE HB3 H 3.241 0.000 . 469 52 52 PHE HD1 H 6.810 0.000 . 470 52 52 PHE HD2 H 6.810 0.000 . 471 52 52 PHE HE1 H 6.992 0.000 . 472 52 52 PHE HE2 H 6.992 0.000 . 473 52 52 PHE CA C 53.674 0.000 . 474 52 52 PHE CB C 40.619 0.000 . 475 52 52 PHE CD1 C 134.341 0.000 . 476 52 52 PHE CD2 C 134.357 0.000 . 477 52 52 PHE CE1 C 134.126 0.000 . 478 52 52 PHE CE2 C 134.126 0.000 . 479 52 52 PHE N N 124.579 0.000 . 480 53 53 SER H H 9.727 0.000 . 481 53 53 SER HA H 5.267 0.000 . 482 53 53 SER HB2 H 3.562 0.000 . 483 53 53 SER HB3 H 3.491 0.000 . 484 53 53 SER HG H 3.766 0.000 . 485 53 53 SER CA C 53.513 0.000 . 486 53 53 SER CB C 64.255 0.000 . 487 53 53 SER N N 115.953 0.000 . 488 54 54 GLU H H 8.431 0.000 . 489 54 54 GLU HA H 3.608 0.000 . 490 54 54 GLU HB2 H 1.272 0.000 . 491 54 54 GLU HB3 H 1.181 0.000 . 492 54 54 GLU HG2 H 1.051 0.000 . 493 54 54 GLU HG3 H 0.924 0.000 . 494 54 54 GLU CA C 53.317 0.000 . 495 54 54 GLU CB C 32.677 0.000 . 496 54 54 GLU CG C 27.898 0.000 . 497 54 54 GLU N N 124.987 0.000 . 498 55 55 ALA H H 8.430 0.000 . 499 55 55 ALA HA H 4.260 0.000 . 500 55 55 ALA HB H 0.532 0.000 . 501 55 55 ALA CA C 48.005 0.000 . 502 55 55 ALA CB C 19.682 0.000 . 503 55 55 ALA N N 127.789 0.000 . 504 56 56 THR H H 7.923 0.000 . 505 56 56 THR HA H 5.038 0.000 . 506 56 56 THR HB H 3.741 0.000 . 507 56 56 THR HG2 H 0.976 0.000 . 508 56 56 THR CA C 58.078 0.000 . 509 56 56 THR CB C 68.505 0.000 . 510 56 56 THR CG2 C 19.071 0.000 . 511 56 56 THR N N 111.341 0.000 . 512 57 57 ARG H H 9.054 0.000 . 513 57 57 ARG HA H 4.587 0.000 . 514 57 57 ARG HB2 H 1.855 0.000 . 515 57 57 ARG HB3 H 1.855 0.000 . 516 57 57 ARG HG2 H 1.500 0.000 . 517 57 57 ARG HG3 H 1.500 0.000 . 518 57 57 ARG HD2 H 2.775 0.000 . 519 57 57 ARG HD3 H 2.462 0.000 . 520 57 57 ARG CA C 52.325 0.000 . 521 57 57 ARG CB C 29.667 0.000 . 522 57 57 ARG CG C 24.405 0.000 . 523 57 57 ARG CD C 40.833 0.000 . 524 57 57 ARG N N 124.295 0.000 . 525 58 58 GLY H H 8.706 0.000 . 526 58 58 GLY HA2 H 3.817 0.000 . 527 58 58 GLY HA3 H 3.744 0.000 . 528 58 58 GLY CA C 44.596 0.000 . 529 58 58 GLY N N 109.220 0.000 . 530 59 59 ASP H H 8.194 0.000 . 531 59 59 ASP HA H 4.586 0.000 . 532 59 59 ASP HB2 H 2.583 0.000 . 533 59 59 ASP HB3 H 2.763 0.000 . 534 59 59 ASP CA C 50.369 0.000 . 535 59 59 ASP CB C 37.397 0.000 . 536 59 59 ASP N N 120.555 0.000 . 537 60 60 GLY H H 7.999 0.000 . 538 60 60 GLY HA2 H 3.471 0.000 . 539 60 60 GLY HA3 H 4.123 0.000 . 540 60 60 GLY CA C 42.913 0.000 . 541 60 60 GLY N N 107.833 0.000 . 542 61 61 GLU H H 7.910 0.000 . 543 61 61 GLU HA H 4.186 0.000 . 544 61 61 GLU HB2 H 1.902 0.000 . 545 61 61 GLU HB3 H 2.008 0.000 . 546 61 61 GLU HG2 H 2.223 0.000 . 547 61 61 GLU HG3 H 2.064 0.000 . 548 61 61 GLU CA C 53.994 0.000 . 549 61 61 GLU CB C 27.931 0.000 . 550 61 61 GLU CG C 33.971 0.000 . 551 61 61 GLU N N 121.205 0.000 . 552 62 62 ARG H H 8.219 0.000 . 553 62 62 ARG HA H 4.812 0.000 . 554 62 62 ARG HB2 H 1.563 0.000 . 555 62 62 ARG HB3 H 1.505 0.000 . 556 62 62 ARG HG2 H 1.363 0.000 . 557 62 62 ARG HG3 H 1.205 0.000 . 558 62 62 ARG HD2 H 2.737 0.000 . 559 62 62 ARG HD3 H 2.779 0.000 . 560 62 62 ARG CA C 52.887 0.000 . 561 62 62 ARG CB C 28.918 0.000 . 562 62 62 ARG CG C 24.840 0.000 . 563 62 62 ARG CD C 40.530 0.000 . 564 62 62 ARG N N 125.261 0.000 . 565 63 63 PHE H H 8.431 0.000 . 566 63 63 PHE HA H 4.879 0.000 . 567 63 63 PHE HB2 H 2.903 0.000 . 568 63 63 PHE HB3 H 2.800 0.000 . 569 63 63 PHE HD1 H 6.920 0.000 . 570 63 63 PHE HD2 H 6.920 0.000 . 571 63 63 PHE HE1 H 7.340 0.000 . 572 63 63 PHE HE2 H 7.340 0.000 . 573 63 63 PHE CA C 52.800 0.000 . 574 63 63 PHE CB C 39.163 0.000 . 575 63 63 PHE CD1 C 135.393 0.000 . 576 63 63 PHE CD2 C 135.393 0.000 . 577 63 63 PHE CE1 C 128.297 0.000 . 578 63 63 PHE CE2 C 128.261 0.000 . 579 63 63 PHE N N 120.777 0.000 . 580 64 64 TRP H H 8.914 0.000 . 581 64 64 TRP HA H 5.026 0.000 . 582 64 64 TRP HB2 H 3.006 0.000 . 583 64 64 TRP HB3 H 2.865 0.000 . 584 64 64 TRP HD1 H 6.816 0.000 . 585 64 64 TRP HE1 H 10.727 0.000 . 586 64 64 TRP HE3 H 7.166 0.000 . 587 64 64 TRP HZ2 H 7.046 0.000 . 588 64 64 TRP HZ3 H 7.187 0.000 . 589 64 64 TRP HH2 H 6.499 0.000 . 590 64 64 TRP CA C 53.189 0.000 . 591 64 64 TRP CB C 29.883 0.000 . 592 64 64 TRP CD1 C 130.049 0.000 . 593 64 64 TRP CE3 C 122.681 0.000 . 594 64 64 TRP CZ2 C 118.531 0.000 . 595 64 64 TRP CZ3 C 125.563 0.000 . 596 64 64 TRP CH2 C 127.057 0.000 . 597 64 64 TRP N N 119.550 0.000 . 598 64 64 TRP NE1 N 129.540 0.000 . 599 65 65 MET H H 9.282 0.000 . 600 65 65 MET HA H 5.156 0.000 . 601 65 65 MET HB2 H 2.134 0.000 . 602 65 65 MET HB3 H 2.048 0.000 . 603 65 65 MET HG2 H 2.175 0.000 . 604 65 65 MET HG3 H 2.325 0.000 . 605 65 65 MET HE H 1.868 0.000 . 606 65 65 MET CA C 50.438 0.000 . 607 65 65 MET CB C 32.296 0.000 . 608 65 65 MET CG C 28.514 0.000 . 609 65 65 MET CE C 15.025 0.000 . 610 65 65 MET N N 118.324 0.000 . 611 66 66 GLN H H 8.785 0.000 . 612 66 66 GLN HA H 5.514 0.000 . 613 66 66 GLN HB2 H 1.739 0.000 . 614 66 66 GLN HB3 H 2.024 0.000 . 615 66 66 GLN HG2 H 1.684 0.000 . 616 66 66 GLN HG3 H 2.111 0.000 . 617 66 66 GLN HE21 H 7.749 0.000 . 618 66 66 GLN HE22 H 6.767 0.000 . 619 66 66 GLN CA C 49.965 0.000 . 620 66 66 GLN CB C 28.500 0.000 . 621 66 66 GLN CG C 32.412 0.000 . 622 66 66 GLN N N 119.469 0.000 . 623 66 66 GLN NE2 N 112.308 0.000 . 624 67 67 PRO HA H 4.121 0.000 . 625 67 67 PRO HB2 H 2.009 0.000 . 626 67 67 PRO HB3 H 1.544 0.000 . 627 67 67 PRO HG2 H 1.578 0.000 . 628 67 67 PRO HG3 H 1.141 0.000 . 629 67 67 PRO HD2 H 3.924 0.000 . 630 67 67 PRO HD3 H 3.739 0.000 . 631 67 67 PRO CA C 60.866 0.000 . 632 67 67 PRO CB C 30.037 0.000 . 633 67 67 PRO CG C 24.348 0.000 . 634 67 67 PRO CD C 48.044 0.000 . 635 68 68 VAL H H 8.464 0.000 . 636 68 68 VAL HA H 3.959 0.000 . 637 68 68 VAL HB H 1.719 0.000 . 638 68 68 VAL HG1 H 0.636 0.000 . 639 68 68 VAL HG2 H 0.401 0.000 . 640 68 68 VAL CA C 57.834 0.000 . 641 68 68 VAL CB C 31.032 0.000 . 642 68 68 VAL CG1 C 19.293 0.000 . 643 68 68 VAL CG2 C 18.839 0.000 . 644 68 68 VAL N N 119.433 0.000 . 645 69 69 ARG H H 8.519 0.000 . 646 69 69 ARG HA H 4.336 0.000 . 647 69 69 ARG HB2 H 1.784 0.000 . 648 69 69 ARG HB3 H 1.602 0.000 . 649 69 69 ARG HG2 H 1.518 0.000 . 650 69 69 ARG HG3 H 1.500 0.000 . 651 69 69 ARG HD2 H 3.070 0.000 . 652 69 69 ARG HD3 H 3.070 0.000 . 653 69 69 ARG CA C 51.812 0.000 . 654 69 69 ARG CB C 25.923 0.000 . 655 69 69 ARG CG C 24.540 0.000 . 656 69 69 ARG CD C 40.810 0.000 . 657 69 69 ARG N N 127.119 0.000 . 658 70 70 SER H H 7.955 0.000 . 659 70 70 SER HA H 4.598 0.000 . 660 70 70 SER HB2 H 3.296 0.000 . 661 70 70 SER HB3 H 3.921 0.000 . 662 70 70 SER CA C 54.127 0.000 . 663 70 70 SER CB C 62.189 0.000 . 664 70 70 SER N N 115.574 0.000 . 665 71 71 THR H H 8.285 0.000 . 666 71 71 THR HA H 5.244 0.000 . 667 71 71 THR HB H 4.667 0.000 . 668 71 71 THR HG2 H 1.162 0.000 . 669 71 71 THR CA C 58.147 0.000 . 670 71 71 THR CB C 66.895 0.000 . 671 71 71 THR CG2 C 18.727 0.000 . 672 71 71 THR N N 114.592 0.000 . 673 72 72 PHE H H 8.649 0.000 . 674 72 72 PHE HA H 4.941 0.000 . 675 72 72 PHE HB2 H 3.099 0.000 . 676 72 72 PHE HB3 H 2.973 0.000 . 677 72 72 PHE HD1 H 7.343 0.000 . 678 72 72 PHE HD2 H 7.343 0.000 . 679 72 72 PHE CA C 53.135 0.000 . 680 72 72 PHE CB C 36.931 0.000 . 681 72 72 PHE CD1 C 134.900 0.000 . 682 72 72 PHE CD2 C 134.952 0.000 . 683 72 72 PHE CE2 C 133.299 0.000 . 684 72 72 PHE N N 125.101 0.000 . 685 73 73 GLU H H 9.018 0.000 . 686 73 73 GLU HA H 3.551 0.000 . 687 73 73 GLU HB2 H 1.735 0.000 . 688 73 73 GLU HB3 H 1.735 0.000 . 689 73 73 GLU HG2 H 2.082 0.000 . 690 73 73 GLU HG3 H 2.082 0.000 . 691 73 73 GLU CA C 59.415 0.000 . 692 73 73 GLU CB C 33.892 0.000 . 693 73 73 GLU CG C 33.904 0.000 . 694 73 73 GLU N N 129.014 0.000 . 695 74 74 PRO HD2 H 3.049 0.000 . 696 74 74 PRO HD3 H 1.192 0.000 . 697 74 74 PRO CB C 29.097 0.000 . 698 74 74 PRO CG C 25.102 0.000 . 699 74 74 PRO CD C 46.563 0.000 . 700 75 75 ASP H H 7.493 0.000 . 701 75 75 ASP HA H 4.450 0.000 . 702 75 75 ASP HB2 H 3.034 0.000 . 703 75 75 ASP HB3 H 2.589 0.000 . 704 75 75 ASP CA C 54.550 0.000 . 705 75 75 ASP CB C 37.741 0.000 . 706 75 75 ASP N N 116.246 0.000 . 707 76 76 LEU H H 7.651 0.000 . 708 76 76 LEU HA H 3.986 0.000 . 709 76 76 LEU HB2 H 1.848 0.000 . 710 76 76 LEU HB3 H 1.320 0.000 . 711 76 76 LEU HG H 1.641 0.000 . 712 76 76 LEU HD1 H 0.589 0.000 . 713 76 76 LEU HD2 H 0.643 0.000 . 714 76 76 LEU CA C 54.244 0.000 . 715 76 76 LEU CB C 37.239 0.000 . 716 76 76 LEU CG C 23.955 0.000 . 717 76 76 LEU CD1 C 22.898 0.000 . 718 76 76 LEU CD2 C 18.857 0.000 . 719 76 76 LEU N N 121.503 0.000 . 720 77 77 ASP H H 8.117 0.000 . 721 77 77 ASP HA H 4.291 0.000 . 722 77 77 ASP HB2 H 2.602 0.000 . 723 77 77 ASP HB3 H 2.385 0.000 . 724 77 77 ASP CA C 54.695 0.000 . 725 77 77 ASP CB C 37.194 0.000 . 726 77 77 ASP N N 120.554 0.000 . 727 78 78 ALA H H 7.904 0.000 . 728 78 78 ALA HA H 4.143 0.000 . 729 78 78 ALA HB H 1.471 0.000 . 730 78 78 ALA CA C 52.370 0.000 . 731 78 78 ALA CB C 15.399 0.000 . 732 78 78 ALA N N 121.953 0.000 . 733 79 79 TYR H H 7.422 0.000 . 734 79 79 TYR HA H 3.889 0.000 . 735 79 79 TYR HB2 H 2.972 0.000 . 736 79 79 TYR HB3 H 3.160 0.000 . 737 79 79 TYR HD1 H 6.824 0.000 . 738 79 79 TYR HD2 H 6.824 0.000 . 739 79 79 TYR HE1 H 6.630 0.000 . 740 79 79 TYR HE2 H 6.630 0.000 . 741 79 79 TYR CA C 59.385 0.000 . 742 79 79 TYR CB C 35.811 0.000 . 743 79 79 TYR CD1 C 136.675 0.000 . 744 79 79 TYR CD2 C 136.675 0.000 . 745 79 79 TYR CE1 C 120.424 0.000 . 746 79 79 TYR N N 119.746 0.000 . 747 80 80 ALA H H 8.376 0.000 . 748 80 80 ALA HA H 3.770 0.000 . 749 80 80 ALA HB H 1.432 0.000 . 750 80 80 ALA CA C 52.530 0.000 . 751 80 80 ALA CB C 15.378 0.000 . 752 80 80 ALA N N 122.107 0.000 . 753 81 81 GLU H H 8.149 0.000 . 754 81 81 GLU HA H 3.844 0.000 . 755 81 81 GLU HB2 H 2.002 0.000 . 756 81 81 GLU HB3 H 2.002 0.000 . 757 81 81 GLU HG2 H 2.289 0.000 . 758 81 81 GLU HG3 H 2.106 0.000 . 759 81 81 GLU CA C 56.713 0.000 . 760 81 81 GLU CB C 26.879 0.000 . 761 81 81 GLU CG C 33.789 0.000 . 762 81 81 GLU N N 118.620 0.000 . 763 82 82 ARG H H 7.535 0.000 . 764 82 82 ARG HA H 3.748 0.000 . 765 82 82 ARG HB2 H 1.625 0.000 . 766 82 82 ARG HB3 H 1.363 0.000 . 767 82 82 ARG HG2 H 1.700 0.000 . 768 82 82 ARG HG3 H 1.700 0.000 . 769 82 82 ARG HD2 H 3.032 0.000 . 770 82 82 ARG HD3 H 3.075 0.000 . 771 82 82 ARG CA C 56.787 0.000 . 772 82 82 ARG CB C 25.153 0.000 . 773 82 82 ARG CG C 27.224 0.000 . 774 82 82 ARG CD C 41.130 0.000 . 775 82 82 ARG N N 120.032 0.000 . 776 83 83 ALA H H 8.467 0.000 . 777 83 83 ALA HA H 3.708 0.000 . 778 83 83 ALA HB H 1.182 0.000 . 779 83 83 ALA CA C 52.325 0.000 . 780 83 83 ALA CB C 15.669 0.000 . 781 83 83 ALA N N 122.089 0.000 . 782 84 84 ALA H H 7.517 0.000 . 783 84 84 ALA HA H 4.242 0.000 . 784 84 84 ALA HB H 1.127 0.000 . 785 84 84 ALA CA C 49.989 0.000 . 786 84 84 ALA CB C 15.181 0.000 . 787 84 84 ALA N N 118.529 0.000 . 788 85 85 ARG H H 7.278 0.000 . 789 85 85 ARG HA H 3.987 0.000 . 790 85 85 ARG HB2 H 1.863 0.000 . 791 85 85 ARG HB3 H 1.792 0.000 . 792 85 85 ARG HG3 H 1.502 0.000 . 793 85 85 ARG HD2 H 3.080 0.000 . 794 85 85 ARG HD3 H 3.137 0.000 . 795 85 85 ARG CA C 55.691 0.000 . 796 85 85 ARG CB C 27.586 0.000 . 797 85 85 ARG CG C 25.513 0.000 . 798 85 85 ARG CD C 40.855 0.000 . 799 85 85 ARG N N 117.478 0.000 . 800 86 86 ILE H H 7.286 0.000 . 801 86 86 ILE HA H 3.747 0.000 . 802 86 86 ILE HB H 1.688 0.000 . 803 86 86 ILE HG12 H 1.055 0.000 . 804 86 86 ILE HG13 H 1.055 0.000 . 805 86 86 ILE HG2 H 0.815 0.000 . 806 86 86 ILE HD1 H 0.683 0.000 . 807 86 86 ILE CA C 60.531 0.000 . 808 86 86 ILE CB C 36.213 0.000 . 809 86 86 ILE CG1 C 26.046 0.000 . 810 86 86 ILE CG2 C 14.827 0.000 . 811 86 86 ILE CD1 C 10.534 0.000 . 812 86 86 ILE N N 118.079 0.000 . 813 87 87 ASP H H 7.973 0.000 . 814 87 87 ASP HA H 4.980 0.000 . 815 87 87 ASP HB2 H 2.283 0.000 . 816 87 87 ASP HB3 H 2.899 0.000 . 817 87 87 ASP CA C 47.642 0.000 . 818 87 87 ASP CB C 39.176 0.000 . 819 87 87 ASP N N 117.833 0.000 . 820 88 88 PRO HA H 4.641 0.000 . 821 88 88 PRO HB2 H 2.290 0.000 . 822 88 88 PRO HB3 H 2.290 0.000 . 823 88 88 PRO HG2 H 1.861 0.000 . 824 88 88 PRO HG3 H 1.861 0.000 . 825 88 88 PRO HD2 H 3.736 0.000 . 826 88 88 PRO HD3 H 3.383 0.000 . 827 88 88 PRO CA C 60.549 0.000 . 828 88 88 PRO CB C 29.559 0.000 . 829 88 88 PRO CG C 24.458 0.000 . 830 88 88 PRO CD C 47.801 0.000 . 831 89 89 ASP H H 7.960 0.000 . 832 89 89 ASP HA H 4.686 0.000 . 833 89 89 ASP HB2 H 3.040 0.000 . 834 89 89 ASP HB3 H 2.807 0.000 . 835 89 89 ASP CB C 39.373 0.000 . 836 89 89 ASP N N 120.189 0.000 . 837 90 90 ILE H H 7.234 0.000 . 838 90 90 ILE HA H 4.555 0.000 . 839 90 90 ILE HB H 1.814 0.000 . 840 90 90 ILE HG12 H 1.354 0.000 . 841 90 90 ILE HG13 H 1.354 0.000 . 842 90 90 ILE HG2 H 0.799 0.000 . 843 90 90 ILE HD1 H 0.780 0.000 . 844 90 90 ILE CA C 60.022 0.000 . 845 90 90 ILE CB C 38.198 0.000 . 846 90 90 ILE CG1 C 26.038 0.000 . 847 90 90 ILE CG2 C 15.093 0.000 . 848 90 90 ILE CD1 C 12.892 0.000 . 849 90 90 ILE N N 120.372 0.000 . 850 91 91 TRP H H 9.295 0.000 . 851 91 91 TRP HA H 4.889 0.000 . 852 91 91 TRP HB2 H 3.268 0.000 . 853 91 91 TRP HB3 H 3.210 0.000 . 854 91 91 TRP HD1 H 7.453 0.000 . 855 91 91 TRP HE1 H 9.979 0.000 . 856 91 91 TRP HE3 H 7.561 0.000 . 857 91 91 TRP HZ2 H 7.042 0.000 . 858 91 91 TRP HZ3 H 7.230 0.000 . 859 91 91 TRP CA C 52.667 0.000 . 860 91 91 TRP CB C 28.630 0.000 . 861 91 91 TRP CD1 C 129.998 0.000 . 862 91 91 TRP CE3 C 123.803 0.000 . 863 91 91 TRP CZ2 C 116.403 0.000 . 864 91 91 TRP CZ3 C 125.998 0.000 . 865 91 91 TRP N N 122.596 0.000 . 866 91 91 TRP NE1 N 130.984 0.000 . 867 92 92 VAL H H 9.040 0.000 . 868 92 92 VAL HA H 5.148 0.000 . 869 92 92 VAL HB H 1.846 0.000 . 870 92 92 VAL HG1 H 0.884 0.000 . 871 92 92 VAL HG2 H 0.805 0.000 . 872 92 92 VAL CA C 59.397 0.000 . 873 92 92 VAL CB C 31.825 0.000 . 874 92 92 VAL CG1 C 18.274 0.000 . 875 92 92 VAL CG2 C 17.817 0.000 . 876 92 92 VAL N N 118.958 0.000 . 877 93 93 VAL H H 9.201 0.000 . 878 93 93 VAL HA H 4.769 0.000 . 879 93 93 VAL HB H 1.985 0.000 . 880 93 93 VAL HG2 H 1.100 0.000 . 881 93 93 VAL CA C 57.315 0.000 . 882 93 93 VAL CB C 32.548 0.000 . 883 93 93 VAL CG2 C 19.970 0.000 . 884 93 93 VAL N N 129.129 0.000 . 885 94 94 GLU H H 9.161 0.000 . 886 94 94 GLU HA H 5.412 0.000 . 887 94 94 GLU HB2 H 1.948 0.000 . 888 94 94 GLU HB3 H 1.914 0.000 . 889 94 94 GLU HG2 H 2.107 0.000 . 890 94 94 GLU HG3 H 2.011 0.000 . 891 94 94 GLU CA C 51.764 0.000 . 892 94 94 GLU CB C 29.584 0.000 . 893 94 94 GLU CG C 33.973 0.000 . 894 94 94 GLU N N 126.192 0.000 . 895 95 95 ILE H H 9.347 0.000 . 896 95 95 ILE HA H 4.771 0.000 . 897 95 95 ILE HB H 1.814 0.000 . 898 95 95 ILE HG13 H 0.844 0.000 . 899 95 95 ILE HG2 H 0.705 0.000 . 900 95 95 ILE HD1 H 0.844 0.000 . 901 95 95 ILE CA C 57.319 0.000 . 902 95 95 ILE CB C 38.475 0.000 . 903 95 95 ILE CG1 C 25.129 0.000 . 904 95 95 ILE CG2 C 11.350 0.000 . 905 95 95 ILE CD1 C 18.345 0.000 . 906 95 95 ILE N N 125.285 0.000 . 907 96 96 GLU H H 9.390 0.000 . 908 96 96 GLU HA H 5.155 0.000 . 909 96 96 GLU HB2 H 2.084 0.000 . 910 96 96 GLU HB3 H 2.084 0.000 . 911 96 96 GLU HG2 H 2.069 0.000 . 912 96 96 GLU HG3 H 2.266 0.000 . 913 96 96 GLU CA C 52.551 0.000 . 914 96 96 GLU CB C 29.061 0.000 . 915 96 96 GLU CG C 33.671 0.000 . 916 96 96 GLU N N 128.539 0.000 . 917 97 97 ASP H H 8.582 0.000 . 918 97 97 ASP HA H 5.319 0.000 . 919 97 97 ASP HB2 H 2.724 0.000 . 920 97 97 ASP HB3 H 2.724 0.000 . 921 97 97 ASP CA C 50.769 0.000 . 922 97 97 ASP CB C 45.837 0.000 . 923 97 97 ASP N N 123.516 0.000 . 924 98 98 ARG H H 8.914 0.000 . 925 98 98 ARG HA H 4.071 0.000 . 926 98 98 ARG HB2 H 1.793 0.000 . 927 98 98 ARG HB3 H 1.823 0.000 . 928 98 98 ARG HG2 H 1.586 0.000 . 929 98 98 ARG HG3 H 1.629 0.000 . 930 98 98 ARG HD2 H 3.139 0.000 . 931 98 98 ARG HD3 H 3.139 0.000 . 932 98 98 ARG CA C 56.486 0.000 . 933 98 98 ARG CB C 27.570 0.000 . 934 98 98 ARG CG C 24.447 0.000 . 935 98 98 ARG CD C 40.896 0.000 . 936 98 98 ARG N N 127.597 0.000 . 937 99 99 ASP H H 7.379 0.000 . 938 99 99 ASP HA H 4.978 0.000 . 939 99 99 ASP HB2 H 2.849 0.000 . 940 99 99 ASP HB3 H 2.270 0.000 . 941 99 99 ASP CA C 51.008 0.000 . 942 99 99 ASP CB C 39.782 0.000 . 943 99 99 ASP N N 115.196 0.000 . 944 100 100 GLY H H 7.481 0.000 . 945 100 100 GLY HA2 H 3.787 0.000 . 946 100 100 GLY HA3 H 3.787 0.000 . 947 100 100 GLY CA C 44.633 0.000 . 948 100 100 GLY N N 106.976 0.000 . 949 101 101 ARG H H 8.798 0.000 . 950 101 101 ARG HA H 3.442 0.000 . 951 101 101 ARG HB2 H 0.297 0.000 . 952 101 101 ARG HB3 H 1.028 0.000 . 953 101 101 ARG HG2 H 1.095 0.000 . 954 101 101 ARG HG3 H 1.182 0.000 . 955 101 101 ARG HD2 H 2.357 0.000 . 956 101 101 ARG HD3 H 3.032 0.000 . 957 101 101 ARG CA C 54.187 0.000 . 958 101 101 ARG CB C 27.859 0.000 . 959 101 101 ARG CG C 23.626 0.000 . 960 101 101 ARG CD C 40.425 0.000 . 961 101 101 ARG N N 120.072 0.000 . 962 102 102 HIS H H 5.928 0.000 . 963 102 102 HIS HA H 4.353 0.000 . 964 102 102 HIS HB2 H 2.286 0.000 . 965 102 102 HIS HB3 H 2.601 0.000 . 966 102 102 HIS HD2 H 6.584 0.000 . 967 102 102 HIS CA C 51.683 0.000 . 968 102 102 HIS CB C 29.524 0.000 . 969 102 102 HIS CD2 C 121.378 0.000 . 970 102 102 HIS N N 112.990 0.000 . 971 103 103 PHE H H 6.660 0.000 . 972 103 103 PHE HA H 3.393 0.000 . 973 103 103 PHE HB2 H 2.845 0.000 . 974 103 103 PHE HB3 H 3.019 0.000 . 975 103 103 PHE HD1 H 6.750 0.000 . 976 103 103 PHE HD2 H 6.750 0.000 . 977 103 103 PHE CA C 57.875 0.000 . 978 103 103 PHE CB C 33.351 0.000 . 979 103 103 PHE CD1 C 134.806 0.000 . 980 103 103 PHE CD2 C 134.806 0.000 . 981 103 103 PHE N N 106.623 0.000 . 982 104 104 LEU H H 10.737 0.000 . 983 104 104 LEU HA H 4.248 0.000 . 984 104 104 LEU HB2 H 0.626 0.000 . 985 104 104 LEU HB3 H 1.265 0.000 . 986 104 104 LEU HG H 1.206 0.000 . 987 104 104 LEU HD1 H -1.180 0.000 . 988 104 104 LEU HD2 H 0.181 0.000 . 989 104 104 LEU CA C 52.850 0.000 . 990 104 104 LEU CB C 38.257 0.000 . 991 104 104 LEU CG C 22.350 0.000 . 992 104 104 LEU CD1 C 19.316 0.000 . 993 104 104 LEU CD2 C 20.459 0.000 . 994 104 104 LEU N N 123.743 0.000 . 995 105 105 THR H H 9.213 0.000 . 996 105 105 THR HA H 4.313 0.000 . 997 105 105 THR HB H 4.281 0.000 . 998 105 105 THR HG2 H 0.966 0.000 . 999 105 105 THR CA C 59.658 0.000 . 1000 105 105 THR CB C 66.210 0.000 . 1001 105 105 THR CG2 C 18.471 0.000 . 1002 105 105 THR N N 113.822 0.000 . 1003 106 106 GLU H H 7.734 0.000 . 1004 106 106 GLU HA H 4.613 0.000 . 1005 106 106 GLU HB2 H 2.172 0.000 . 1006 106 106 GLU HB3 H 2.322 0.000 . 1007 106 106 GLU HG2 H 2.379 0.000 . 1008 106 106 GLU HG3 H 2.435 0.000 . 1009 106 106 GLU CB C 24.135 0.000 . 1010 106 106 GLU CG C 34.373 0.000 . 1011 106 106 GLU N N 123.871 0.000 . 1012 107 107 PRO HA H 4.264 0.000 . 1013 107 107 PRO HB2 H 2.297 0.000 . 1014 107 107 PRO HB3 H 1.804 0.000 . 1015 107 107 PRO HG2 H 2.103 0.000 . 1016 107 107 PRO HG3 H 1.935 0.000 . 1017 107 107 PRO HD2 H 3.845 0.000 . 1018 107 107 PRO HD3 H 3.914 0.000 . 1019 107 107 PRO CA C 61.464 0.000 . 1020 107 107 PRO CB C 29.803 0.000 . 1021 107 107 PRO CG C 25.857 0.000 . 1022 107 107 PRO CD C 47.709 0.000 . 1023 108 108 VAL H H 8.137 0.000 . 1024 108 108 VAL HB H 1.712 0.000 . 1025 108 108 VAL HG1 H 0.486 0.000 . 1026 108 108 VAL HG2 H 0.402 0.000 . 1027 108 108 VAL CA C 57.808 0.000 . 1028 108 108 VAL CB C 32.190 0.000 . 1029 108 108 VAL CG2 C 18.685 0.000 . 1030 108 108 VAL N N 120.628 0.000 . 1031 109 109 GLU H H 9.095 0.000 . 1032 109 109 GLU HA H 4.439 0.000 . 1033 109 109 GLU HB2 H 2.260 0.000 . 1034 109 109 GLU HB3 H 2.161 0.000 . 1035 109 109 GLU HG2 H 2.374 0.000 . 1036 109 109 GLU HG3 H 2.301 0.000 . 1037 109 109 GLU CA C 53.908 0.000 . 1038 109 109 GLU CB C 28.447 0.000 . 1039 109 109 GLU CG C 34.110 0.000 . 1040 109 109 GLU N N 128.850 0.000 . 1041 110 110 SER H H 8.154 0.000 . 1042 110 110 SER HA H 4.239 0.000 . 1043 110 110 SER HB2 H 3.851 0.000 . 1044 110 110 SER HB3 H 3.851 0.000 . 1045 110 110 SER CA C 57.774 0.000 . 1046 110 110 SER CB C 62.263 0.000 . 1047 110 110 SER N N 125.379 0.000 . stop_ save_