data_26634 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C, and 15N resonance assignments for Methylobacterium extorquens PqqD ; _BMRB_accession_number 26634 _BMRB_flat_file_name bmr26634.str _Entry_type original _Submission_date 2015-08-13 _Accession_date 2015-08-13 _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 Evans Robert L. III 2 Xia Youlin . . 3 Latham John . . 4 Barr Robert I. . 5 Klinman Judith . . 6 Wilmot Carrie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 405 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-04 original BMRB . stop_ _Original_release_date 2016-10-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (13)C, and (15)N resonance assignments and secondary structure information for Methylobacterium extorquens PqqD and the complex of PqqD with PqqA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27638737 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evans Robert L. III 2 Xia Youlin . . 3 Latham John . . 4 Barr Robert I. . 5 Klinman Judith . . 6 Wilmot Carrie C. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 385 _Page_last 389 _Year 2016 _Details . loop_ _Keyword PqqD PqqD+PqqA binding stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protein alone' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PqqD $PqqD 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_PqqD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PqqD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MEPTAFSGSDVPRLPRGVRL RFDEVRNKHVLLAPERTFDL DDNAVAVLKLVDGRNTVSQI AQILGQTYDADPAIIEADIL PMLAGLAQKRVLER ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 PRO 4 4 THR 5 5 ALA 6 6 PHE 7 7 SER 8 8 GLY 9 9 SER 10 10 ASP 11 11 VAL 12 12 PRO 13 13 ARG 14 14 LEU 15 15 PRO 16 16 ARG 17 17 GLY 18 18 VAL 19 19 ARG 20 20 LEU 21 21 ARG 22 22 PHE 23 23 ASP 24 24 GLU 25 25 VAL 26 26 ARG 27 27 ASN 28 28 LYS 29 29 HIS 30 30 VAL 31 31 LEU 32 32 LEU 33 33 ALA 34 34 PRO 35 35 GLU 36 36 ARG 37 37 THR 38 38 PHE 39 39 ASP 40 40 LEU 41 41 ASP 42 42 ASP 43 43 ASN 44 44 ALA 45 45 VAL 46 46 ALA 47 47 VAL 48 48 LEU 49 49 LYS 50 50 LEU 51 51 VAL 52 52 ASP 53 53 GLY 54 54 ARG 55 55 ASN 56 56 THR 57 57 VAL 58 58 SER 59 59 GLN 60 60 ILE 61 61 ALA 62 62 GLN 63 63 ILE 64 64 LEU 65 65 GLY 66 66 GLN 67 67 THR 68 68 TYR 69 69 ASP 70 70 ALA 71 71 ASP 72 72 PRO 73 73 ALA 74 74 ILE 75 75 ILE 76 76 GLU 77 77 ALA 78 78 ASP 79 79 ILE 80 80 LEU 81 81 PRO 82 82 MET 83 83 LEU 84 84 ALA 85 85 GLY 86 86 LEU 87 87 ALA 88 88 GLN 89 89 LYS 90 90 ARG 91 91 VAL 92 92 LEU 93 93 GLU 94 94 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PqqD a-proteobacteria 408 Bacteria . Methylobacterium extorquens 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 $PqqD 'recombinant technology' . Escherichia coli . 'not known' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PqqD 0.4 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' 'Potassium phosphate' 0.1 mM 'natural abundance' 'Sodium azide' 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 2.0 loop_ _Vendor _Address _Electronic_address Wishart . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_plane_of_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D plane of 3D HCACO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_plane_of_HCCH-TOCSY_for_aromatic_ring_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D plane of HCCH-TOCSY for aromatic ring' _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' 0.1 . mM pH 6.5 . 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D plane of 3D HCACO' '3D HNHA' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D HBCBCGCDHD' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '2D plane of HCCH-TOCSY for aromatic ring' 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 PqqD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.437 0.004 1 2 1 1 MET HB2 H 1.998 0.008 1 3 1 1 MET HB3 H 1.913 0.010 1 4 1 1 MET HG2 H 2.498 0.006 1 5 1 1 MET HG3 H 2.440 0.002 1 6 1 1 MET CA C 55.162 0.005 1 7 1 1 MET CB C 32.976 0.013 1 8 1 1 MET CG C 31.771 0.200 1 9 2 2 GLU H H 8.433 0.005 1 10 2 2 GLU HA H 4.569 0.008 1 11 2 2 GLU HB2 H 2.031 0.000 1 12 2 2 GLU HB3 H 1.885 0.000 1 13 2 2 GLU HG2 H 2.285 0.000 2 14 2 2 GLU HG3 H 2.285 0.000 2 15 2 2 GLU CA C 54.361 0.000 1 16 2 2 GLU CB C 29.589 0.016 1 17 2 2 GLU CG C 36.000 0.000 1 18 2 2 GLU N N 123.849 0.068 1 19 3 3 PRO HA H 4.427 0.004 1 20 3 3 PRO HB2 H 2.253 0.001 1 21 3 3 PRO HB3 H 1.913 0.005 1 22 3 3 PRO HG2 H 2.040 0.000 1 23 3 3 PRO HG3 H 2.004 0.000 1 24 3 3 PRO HD2 H 3.810 0.000 1 25 3 3 PRO HD3 H 3.740 0.000 1 26 3 3 PRO C C 176.928 0.000 1 27 3 3 PRO CA C 63.487 0.012 1 28 3 3 PRO CB C 32.013 0.017 1 29 3 3 PRO CG C 27.395 0.007 1 30 3 3 PRO CD C 50.698 0.000 1 31 4 4 THR H H 8.021 0.016 1 32 4 4 THR HA H 4.168 0.003 1 33 4 4 THR HB H 4.217 0.000 1 34 4 4 THR HG2 H 1.121 0.000 1 35 4 4 THR C C 173.867 0.000 1 36 4 4 THR CA C 61.732 0.018 1 37 4 4 THR CB C 69.755 0.039 1 38 4 4 THR CG2 C 21.813 0.000 1 39 4 4 THR N N 112.806 0.176 1 40 5 5 ALA H H 7.990 0.007 1 41 5 5 ALA HA H 4.366 0.004 1 42 5 5 ALA HB H 1.367 0.000 1 43 5 5 ALA C C 177.372 0.009 1 44 5 5 ALA CA C 52.269 0.039 1 45 5 5 ALA CB C 19.671 0.020 1 46 5 5 ALA N N 125.692 0.050 1 47 6 6 PHE H H 8.625 0.023 1 48 6 6 PHE HA H 4.612 0.002 1 49 6 6 PHE HB2 H 2.913 0.000 2 50 6 6 PHE HB3 H 2.913 0.000 2 51 6 6 PHE HD1 H 7.143 0.001 3 52 6 6 PHE HD2 H 7.143 0.001 3 53 6 6 PHE HE1 H 6.950 0.020 3 54 6 6 PHE HE2 H 6.950 0.020 3 55 6 6 PHE C C 174.928 0.004 1 56 6 6 PHE CA C 57.691 0.055 1 57 6 6 PHE CB C 41.967 0.019 1 58 6 6 PHE CE1 C 131.462 0.000 3 59 6 6 PHE CE2 C 131.462 0.200 3 60 6 6 PHE N N 121.539 0.119 1 61 7 7 SER H H 9.165 0.004 1 62 7 7 SER HA H 4.776 0.001 1 63 7 7 SER HB2 H 3.857 0.000 1 64 7 7 SER HB3 H 3.778 0.000 1 65 7 7 SER C C 175.225 0.000 1 66 7 7 SER CA C 56.825 0.014 1 67 7 7 SER CB C 66.086 0.029 1 68 7 7 SER N N 117.257 0.006 1 69 8 8 GLY H H 8.926 0.003 1 70 8 8 GLY HA2 H 4.021 0.002 1 71 8 8 GLY HA3 H 3.602 0.001 1 72 8 8 GLY C C 174.007 0.000 1 73 8 8 GLY CA C 47.678 0.004 1 74 8 8 GLY N N 109.075 0.032 1 75 9 9 SER H H 7.625 0.005 1 76 9 9 SER HA H 4.447 0.003 1 77 9 9 SER HB2 H 4.038 0.000 1 78 9 9 SER HB3 H 3.803 0.000 1 79 9 9 SER C C 174.770 0.000 1 80 9 9 SER CA C 58.340 0.010 1 81 9 9 SER CB C 63.653 0.044 1 82 9 9 SER N N 109.175 0.012 1 83 10 10 ASP H H 7.647 0.008 1 84 10 10 ASP HA H 4.530 0.005 1 85 10 10 ASP HB2 H 3.044 0.000 1 86 10 10 ASP HB3 H 2.200 0.000 1 87 10 10 ASP C C 174.901 0.002 1 88 10 10 ASP CA C 55.294 0.138 1 89 10 10 ASP CB C 42.631 0.142 1 90 10 10 ASP N N 122.095 0.027 1 91 11 11 VAL H H 8.786 0.004 1 92 11 11 VAL HA H 4.751 0.000 1 93 11 11 VAL HB H 1.945 0.020 1 94 11 11 VAL HG1 H 0.879 0.000 1 95 11 11 VAL HG2 H 0.575 0.000 1 96 11 11 VAL C C 173.837 0.000 1 97 11 11 VAL CA C 58.825 0.000 1 98 11 11 VAL CB C 32.477 0.000 1 99 11 11 VAL CG1 C 21.300 0.000 1 100 11 11 VAL CG2 C 20.400 0.000 1 101 11 11 VAL N N 121.034 0.015 1 102 12 12 PRO HA H 5.117 0.006 1 103 12 12 PRO HB2 H 2.060 0.001 1 104 12 12 PRO HB3 H 1.943 0.003 1 105 12 12 PRO HG2 H 2.019 0.003 1 106 12 12 PRO HG3 H 1.567 0.004 1 107 12 12 PRO HD2 H 4.339 0.003 1 108 12 12 PRO HD3 H 3.846 0.006 1 109 12 12 PRO C C 174.902 0.000 1 110 12 12 PRO CA C 61.361 0.044 1 111 12 12 PRO CB C 32.501 0.003 1 112 12 12 PRO CG C 27.884 0.023 1 113 12 12 PRO CD C 50.190 0.014 1 114 13 13 ARG H H 8.670 0.006 1 115 13 13 ARG HA H 4.508 0.003 1 116 13 13 ARG HB2 H 1.633 0.005 1 117 13 13 ARG HB3 H 1.524 0.001 1 118 13 13 ARG HG2 H 1.404 0.001 1 119 13 13 ARG HG3 H 1.363 0.020 1 120 13 13 ARG HD2 H 3.131 0.005 2 121 13 13 ARG HD3 H 3.131 0.005 2 122 13 13 ARG C C 174.788 0.008 1 123 13 13 ARG CA C 54.503 0.051 1 124 13 13 ARG CB C 33.605 0.013 1 125 13 13 ARG CG C 27.091 0.200 1 126 13 13 ARG CD C 43.498 0.200 1 127 13 13 ARG N N 116.775 0.010 1 128 14 14 LEU H H 8.895 0.004 1 129 14 14 LEU HA H 4.756 0.000 1 130 14 14 LEU HB2 H 1.781 0.002 1 131 14 14 LEU HB3 H 1.277 0.005 1 132 14 14 LEU HG H 1.716 0.000 1 133 14 14 LEU HD1 H 0.954 0.000 1 134 14 14 LEU HD2 H 0.923 0.006 1 135 14 14 LEU C C 175.472 0.000 1 136 14 14 LEU CA C 52.643 0.000 1 137 14 14 LEU CB C 40.400 0.200 1 138 14 14 LEU CG C 27.500 0.000 1 139 14 14 LEU CD1 C 25.300 0.000 1 140 14 14 LEU CD2 C 23.500 0.000 1 141 14 14 LEU N N 124.032 0.014 1 142 15 15 PRO HA H 4.334 0.003 1 143 15 15 PRO HB2 H 2.306 0.001 1 144 15 15 PRO HB3 H 1.801 0.002 1 145 15 15 PRO HG2 H 1.883 0.006 1 146 15 15 PRO HG3 H 1.616 0.004 1 147 15 15 PRO HD2 H 3.826 0.007 1 148 15 15 PRO HD3 H 3.240 0.003 1 149 15 15 PRO C C 175.359 0.004 1 150 15 15 PRO CA C 61.690 0.045 1 151 15 15 PRO CB C 32.429 0.200 1 152 15 15 PRO CG C 27.430 0.200 1 153 15 15 PRO CD C 50.883 0.010 1 154 16 16 ARG H H 8.484 0.006 1 155 16 16 ARG HA H 4.040 0.008 1 156 16 16 ARG HB2 H 1.814 0.002 1 157 16 16 ARG HB3 H 1.736 0.005 1 158 16 16 ARG HG2 H 1.722 0.000 1 159 16 16 ARG HG3 H 1.607 0.005 1 160 16 16 ARG HD2 H 3.222 0.000 2 161 16 16 ARG HD3 H 3.222 0.000 2 162 16 16 ARG C C 177.589 0.007 1 163 16 16 ARG CA C 58.124 0.030 1 164 16 16 ARG CB C 29.755 0.030 1 165 16 16 ARG CG C 26.962 0.200 1 166 16 16 ARG CD C 43.396 0.000 1 167 16 16 ARG N N 121.086 0.095 1 168 17 17 GLY H H 8.793 0.005 1 169 17 17 GLY HA2 H 4.134 0.005 1 170 17 17 GLY HA3 H 3.632 0.015 1 171 17 17 GLY C C 173.506 0.000 1 172 17 17 GLY CA C 45.094 0.031 1 173 17 17 GLY N N 112.581 0.014 1 174 18 18 VAL H H 7.805 0.005 1 175 18 18 VAL HA H 5.059 0.002 1 176 18 18 VAL HB H 2.140 0.000 1 177 18 18 VAL HG1 H 0.955 0.000 1 178 18 18 VAL HG2 H 1.038 0.000 1 179 18 18 VAL C C 175.385 0.007 1 180 18 18 VAL CA C 61.383 0.042 1 181 18 18 VAL CB C 31.786 0.010 1 182 18 18 VAL CG1 C 22.844 0.000 1 183 18 18 VAL CG2 C 22.027 0.000 1 184 18 18 VAL N N 121.644 0.011 1 185 19 19 ARG H H 8.603 0.006 1 186 19 19 ARG HA H 4.740 0.020 1 187 19 19 ARG HB2 H 1.817 0.001 1 188 19 19 ARG HB3 H 1.714 0.006 1 189 19 19 ARG HG2 H 1.654 0.000 1 190 19 19 ARG HG3 H 1.475 0.000 1 191 19 19 ARG HD2 H 3.189 0.005 1 192 19 19 ARG HD3 H 3.120 0.004 1 193 19 19 ARG C C 173.708 0.011 1 194 19 19 ARG CA C 54.473 0.042 1 195 19 19 ARG CB C 33.917 0.012 1 196 19 19 ARG CG C 26.581 0.000 1 197 19 19 ARG CD C 43.652 0.000 1 198 19 19 ARG N N 123.554 0.010 1 199 20 20 LEU H H 8.729 0.004 1 200 20 20 LEU HA H 5.110 0.002 1 201 20 20 LEU HB2 H 1.782 0.000 1 202 20 20 LEU HB3 H 1.351 0.000 1 203 20 20 LEU HG H 1.568 0.000 1 204 20 20 LEU HD1 H 0.777 0.000 1 205 20 20 LEU HD2 H 0.819 0.000 1 206 20 20 LEU C C 176.665 0.000 1 207 20 20 LEU CA C 54.636 0.012 1 208 20 20 LEU CB C 43.517 0.011 1 209 20 20 LEU CG C 27.689 0.000 1 210 20 20 LEU CD1 C 25.745 0.000 1 211 20 20 LEU CD2 C 25.237 0.000 1 212 20 20 LEU N N 124.191 0.007 1 213 21 21 ARG H H 9.279 0.005 1 214 21 21 ARG HA H 4.793 0.002 1 215 21 21 ARG HB2 H 1.752 0.001 1 216 21 21 ARG HB3 H 1.645 0.004 1 217 21 21 ARG HG2 H 1.571 0.002 1 218 21 21 ARG HG3 H 1.446 0.002 1 219 21 21 ARG HD2 H 3.165 0.002 2 220 21 21 ARG HD3 H 3.165 0.002 2 221 21 21 ARG C C 173.582 0.000 1 222 21 21 ARG CA C 54.552 0.011 1 223 21 21 ARG CB C 34.511 0.010 1 224 21 21 ARG CG C 27.091 0.000 1 225 21 21 ARG CD C 43.341 0.000 1 226 21 21 ARG N N 126.035 0.014 1 227 22 22 PHE H H 8.879 0.004 1 228 22 22 PHE HA H 4.472 0.004 1 229 22 22 PHE HB2 H 2.820 0.000 1 230 22 22 PHE HB3 H 2.668 0.000 1 231 22 22 PHE HD1 H 6.239 0.001 3 232 22 22 PHE HD2 H 6.239 0.001 3 233 22 22 PHE HE1 H 7.018 0.002 3 234 22 22 PHE HE2 H 7.018 0.002 3 235 22 22 PHE C C 173.622 0.000 1 236 22 22 PHE CA C 57.230 0.053 1 237 22 22 PHE CB C 39.802 0.023 1 238 22 22 PHE CD1 C 131.088 0.000 3 239 22 22 PHE CD2 C 131.088 0.000 3 240 22 22 PHE CE1 C 131.181 0.000 3 241 22 22 PHE CE2 C 131.181 0.000 3 242 22 22 PHE N N 124.431 0.023 1 243 23 23 ASP H H 8.410 0.006 1 244 23 23 ASP HA H 4.431 0.003 1 245 23 23 ASP HB2 H 2.815 0.000 1 246 23 23 ASP HB3 H 2.192 0.000 1 247 23 23 ASP C C 175.215 0.000 1 248 23 23 ASP CA C 52.376 0.038 1 249 23 23 ASP CB C 41.444 0.030 1 250 23 23 ASP N N 129.299 0.014 1 251 24 24 GLU H H 8.732 0.005 1 252 24 24 GLU HA H 3.673 0.004 1 253 24 24 GLU HB2 H 2.016 0.000 1 254 24 24 GLU HB3 H 2.067 0.000 1 255 24 24 GLU HG2 H 2.359 0.000 1 256 24 24 GLU HG3 H 2.295 0.000 1 257 24 24 GLU C C 177.482 0.013 1 258 24 24 GLU CA C 58.197 0.028 1 259 24 24 GLU CB C 29.332 0.007 1 260 24 24 GLU CG C 36.128 0.000 1 261 24 24 GLU N N 125.049 0.021 1 262 25 25 VAL H H 7.929 0.006 1 263 25 25 VAL HA H 3.699 0.004 1 264 25 25 VAL HB H 2.150 0.000 1 265 25 25 VAL HG1 H 0.958 0.000 1 266 25 25 VAL HG2 H 0.865 0.000 1 267 25 25 VAL C C 177.923 0.002 1 268 25 25 VAL CA C 65.313 0.042 1 269 25 25 VAL CB C 31.494 0.010 1 270 25 25 VAL CG1 C 22.304 0.000 1 271 25 25 VAL CG2 C 20.900 0.000 1 272 25 25 VAL N N 120.563 0.007 1 273 26 26 ARG H H 7.294 0.006 1 274 26 26 ARG HA H 4.118 0.006 1 275 26 26 ARG HB2 H 1.719 0.020 1 276 26 26 ARG HB3 H 1.126 0.003 1 277 26 26 ARG HG2 H 1.597 0.000 1 278 26 26 ARG HG3 H 1.453 0.000 1 279 26 26 ARG HD2 H 3.094 0.004 2 280 26 26 ARG HD3 H 3.094 0.004 2 281 26 26 ARG C C 175.760 0.000 1 282 26 26 ARG CA C 56.146 0.006 1 283 26 26 ARG CB C 31.058 0.008 1 284 26 26 ARG CG C 28.194 0.000 1 285 26 26 ARG CD C 43.437 0.000 1 286 26 26 ARG N N 116.651 0.014 1 287 27 27 ASN H H 7.980 0.007 1 288 27 27 ASN HA H 4.059 0.002 1 289 27 27 ASN HB2 H 3.270 0.000 1 290 27 27 ASN HB3 H 2.530 0.000 1 291 27 27 ASN C C 173.988 0.000 1 292 27 27 ASN CA C 54.078 0.096 1 293 27 27 ASN CB C 37.099 0.107 1 294 27 27 ASN N N 118.273 0.007 1 295 28 28 LYS H H 7.044 0.004 1 296 28 28 LYS HA H 4.735 0.001 1 297 28 28 LYS HB2 H 1.769 0.010 1 298 28 28 LYS HB3 H 1.345 0.011 1 299 28 28 LYS HG2 H 1.277 0.009 2 300 28 28 LYS HG3 H 1.277 0.009 2 301 28 28 LYS HD2 H 1.716 0.006 1 302 28 28 LYS HD3 H 1.655 0.009 1 303 28 28 LYS HE2 H 2.996 0.002 1 304 28 28 LYS HE3 H 2.928 0.020 1 305 28 28 LYS C C 174.640 0.000 1 306 28 28 LYS CA C 54.096 0.017 1 307 28 28 LYS CB C 36.923 0.022 1 308 28 28 LYS CG C 23.630 0.200 1 309 28 28 LYS CD C 28.818 0.200 1 310 28 28 LYS CE C 41.928 0.000 1 311 28 28 LYS N N 115.403 0.016 1 312 29 29 HIS H H 9.365 0.004 1 313 29 29 HIS HA H 5.115 0.002 1 314 29 29 HIS HB2 H 3.057 0.000 1 315 29 29 HIS HB3 H 2.889 0.000 1 316 29 29 HIS HD2 H 6.829 0.001 1 317 29 29 HIS C C 174.342 0.000 1 318 29 29 HIS CA C 57.979 0.028 1 319 29 29 HIS CB C 32.011 0.030 1 320 29 29 HIS CD2 C 123.145 0.000 1 321 29 29 HIS N N 121.489 0.008 1 322 30 30 VAL H H 9.014 0.005 1 323 30 30 VAL HA H 5.018 0.002 1 324 30 30 VAL HB H 1.947 0.000 1 325 30 30 VAL HG1 H 0.762 0.000 1 326 30 30 VAL HG2 H 0.829 0.000 1 327 30 30 VAL C C 174.414 0.000 1 328 30 30 VAL CA C 58.932 0.046 1 329 30 30 VAL CB C 35.876 0.012 1 330 30 30 VAL CG1 C 21.633 0.000 1 331 30 30 VAL CG2 C 19.239 0.000 1 332 30 30 VAL N N 114.630 0.025 1 333 31 31 LEU H H 8.998 0.005 1 334 31 31 LEU HA H 5.074 0.004 1 335 31 31 LEU HB2 H 1.580 0.002 1 336 31 31 LEU HB3 H 1.498 0.010 1 337 31 31 LEU HG H 0.794 0.001 1 338 31 31 LEU C C 175.390 0.000 1 339 31 31 LEU CA C 53.443 0.023 1 340 31 31 LEU CB C 44.056 0.017 1 341 31 31 LEU CG C 25.089 0.000 1 342 31 31 LEU N N 122.041 0.044 1 343 32 32 LEU H H 9.278 0.004 1 344 32 32 LEU HA H 4.662 0.006 1 345 32 32 LEU HB2 H 1.626 0.007 2 346 32 32 LEU HB3 H 1.626 0.007 2 347 32 32 LEU HG H 1.566 0.000 1 348 32 32 LEU HD1 H 0.837 0.002 2 349 32 32 LEU HD2 H 0.837 0.002 2 350 32 32 LEU C C 174.349 0.002 1 351 32 32 LEU CA C 54.790 0.032 1 352 32 32 LEU CB C 43.138 0.002 1 353 32 32 LEU CG C 26.766 0.200 1 354 32 32 LEU CD1 C 25.719 0.200 1 355 32 32 LEU CD2 C 24.873 0.200 1 356 32 32 LEU N N 126.917 0.016 1 357 33 33 ALA H H 8.228 0.005 1 358 33 33 ALA HA H 5.072 0.003 1 359 33 33 ALA HB H 1.609 0.000 1 360 33 33 ALA C C 175.116 0.000 1 361 33 33 ALA CA C 49.497 0.003 1 362 33 33 ALA CB C 20.419 0.000 1 363 33 33 ALA N N 126.947 0.015 1 364 34 34 PRO HA H 4.243 0.005 1 365 34 34 PRO HB2 H 2.379 0.002 1 366 34 34 PRO HB3 H 1.905 0.010 1 367 34 34 PRO HG2 H 2.228 0.000 1 368 34 34 PRO HG3 H 2.004 0.000 1 369 34 34 PRO HD2 H 3.718 0.004 1 370 34 34 PRO HD3 H 3.634 0.004 1 371 34 34 PRO C C 178.252 0.012 1 372 34 34 PRO CA C 65.856 0.033 1 373 34 34 PRO CB C 31.671 0.015 1 374 34 34 PRO CG C 28.196 0.000 1 375 34 34 PRO CD C 50.249 0.200 1 376 35 35 GLU H H 8.601 0.004 1 377 35 35 GLU HA H 4.258 0.006 1 378 35 35 GLU HB2 H 2.135 0.006 1 379 35 35 GLU HB3 H 2.035 0.004 1 380 35 35 GLU HG2 H 2.214 0.008 2 381 35 35 GLU HG3 H 2.214 0.008 2 382 35 35 GLU C C 176.094 0.006 1 383 35 35 GLU CA C 57.170 0.030 1 384 35 35 GLU CB C 30.305 0.010 1 385 35 35 GLU CG C 36.608 0.200 1 386 35 35 GLU N N 113.088 0.014 1 387 36 36 ARG H H 7.352 0.007 1 388 36 36 ARG HA H 4.521 0.004 1 389 36 36 ARG HB2 H 1.742 0.002 1 390 36 36 ARG HB3 H 1.591 0.002 1 391 36 36 ARG HG2 H 1.289 0.003 1 392 36 36 ARG HG3 H 1.102 0.002 1 393 36 36 ARG HD2 H 3.019 0.003 2 394 36 36 ARG HD3 H 3.019 0.003 2 395 36 36 ARG C C 173.089 0.000 1 396 36 36 ARG CA C 55.542 0.025 1 397 36 36 ARG CB C 32.804 0.008 1 398 36 36 ARG CG C 25.724 0.200 1 399 36 36 ARG CD C 43.411 0.000 1 400 36 36 ARG N N 115.883 0.010 1 401 37 37 THR H H 8.066 0.003 1 402 37 37 THR HA H 5.031 0.004 1 403 37 37 THR HB H 3.910 0.000 1 404 37 37 THR HG2 H 1.112 0.000 1 405 37 37 THR C C 173.809 0.000 1 406 37 37 THR CA C 61.165 0.008 1 407 37 37 THR CB C 70.710 0.048 1 408 37 37 THR CG2 C 21.795 0.000 1 409 37 37 THR N N 114.784 0.018 1 410 38 38 PHE H H 9.062 0.004 1 411 38 38 PHE HA H 4.774 0.002 1 412 38 38 PHE HB2 H 3.130 0.000 1 413 38 38 PHE HB3 H 2.866 0.000 1 414 38 38 PHE HD1 H 7.183 0.001 3 415 38 38 PHE HD2 H 7.183 0.001 3 416 38 38 PHE HE1 H 7.184 0.000 3 417 38 38 PHE HE2 H 7.184 0.000 3 418 38 38 PHE C C 174.353 0.000 1 419 38 38 PHE CA C 56.904 0.002 1 420 38 38 PHE CB C 41.191 0.017 1 421 38 38 PHE CD1 C 132.430 0.000 3 422 38 38 PHE CD2 C 132.430 0.000 3 423 38 38 PHE N N 124.605 0.017 1 424 39 39 ASP H H 8.652 0.004 1 425 39 39 ASP HA H 4.778 0.003 1 426 39 39 ASP HB2 H 2.599 0.000 1 427 39 39 ASP HB3 H 2.525 0.000 1 428 39 39 ASP C C 175.960 0.002 1 429 39 39 ASP CA C 54.885 0.066 1 430 39 39 ASP CB C 41.013 0.031 1 431 39 39 ASP N N 124.623 0.007 1 432 40 40 LEU H H 8.237 0.004 1 433 40 40 LEU HA H 4.716 0.002 1 434 40 40 LEU HB2 H 1.555 0.005 1 435 40 40 LEU HB3 H 1.397 0.007 1 436 40 40 LEU HG H 1.663 0.011 1 437 40 40 LEU HD1 H 0.685 0.001 1 438 40 40 LEU HD2 H 0.764 0.002 1 439 40 40 LEU C C 176.806 0.014 1 440 40 40 LEU CA C 53.283 0.011 1 441 40 40 LEU CB C 45.456 0.027 1 442 40 40 LEU CG C 26.480 0.200 1 443 40 40 LEU CD1 C 27.514 0.200 1 444 40 40 LEU CD2 C 22.768 0.200 1 445 40 40 LEU N N 121.347 0.020 1 446 41 41 ASP H H 8.385 0.007 1 447 41 41 ASP HA H 4.739 0.020 1 448 41 41 ASP HB2 H 2.891 0.000 1 449 41 41 ASP HB3 H 2.790 0.000 1 450 41 41 ASP C C 176.507 0.007 1 451 41 41 ASP CA C 53.066 0.028 1 452 41 41 ASP CB C 41.591 0.012 1 453 41 41 ASP N N 122.515 0.015 1 454 42 42 ASP H H 8.667 0.005 1 455 42 42 ASP HA H 4.279 0.007 1 456 42 42 ASP HB2 H 2.675 0.000 1 457 42 42 ASP HB3 H 2.599 0.000 1 458 42 42 ASP C C 178.816 0.000 1 459 42 42 ASP CA C 58.002 0.043 1 460 42 42 ASP CB C 40.330 0.017 1 461 42 42 ASP N N 120.108 0.014 1 462 43 43 ASN H H 8.553 0.007 1 463 43 43 ASN HA H 4.390 0.004 1 464 43 43 ASN HB2 H 2.841 0.000 1 465 43 43 ASN HB3 H 2.709 0.000 1 466 43 43 ASN C C 176.457 0.000 1 467 43 43 ASN CA C 55.643 0.082 1 468 43 43 ASN CB C 37.306 0.005 1 469 43 43 ASN N N 117.923 0.014 1 470 44 44 ALA H H 7.861 0.004 1 471 44 44 ALA HA H 4.191 0.004 1 472 44 44 ALA HB H 1.498 0.000 1 473 44 44 ALA C C 179.534 0.000 1 474 44 44 ALA CA C 54.315 0.018 1 475 44 44 ALA CB C 19.159 0.015 1 476 44 44 ALA N N 122.331 0.008 1 477 45 45 VAL H H 7.800 0.004 1 478 45 45 VAL HA H 3.127 0.007 1 479 45 45 VAL HB H 1.942 0.000 1 480 45 45 VAL HG1 H 0.861 0.000 1 481 45 45 VAL HG2 H 0.320 0.000 1 482 45 45 VAL C C 176.306 0.000 1 483 45 45 VAL CA C 67.427 0.055 1 484 45 45 VAL CB C 31.553 0.012 1 485 45 45 VAL CG1 C 24.651 0.000 1 486 45 45 VAL CG2 C 20.375 0.000 1 487 45 45 VAL N N 118.630 0.025 1 488 46 46 ALA H H 7.515 0.004 1 489 46 46 ALA HA H 3.848 0.020 1 490 46 46 ALA HB H 1.412 0.000 1 491 46 46 ALA C C 179.306 0.000 1 492 46 46 ALA CA C 54.850 0.028 1 493 46 46 ALA CB C 18.220 0.020 1 494 46 46 ALA N N 118.818 0.021 1 495 47 47 VAL H H 6.825 0.006 1 496 47 47 VAL HA H 3.463 0.005 1 497 47 47 VAL HB H 2.055 0.000 1 498 47 47 VAL HG1 H 0.939 0.000 1 499 47 47 VAL HG2 H 0.749 0.000 1 500 47 47 VAL C C 177.758 0.000 1 501 47 47 VAL CA C 65.288 0.002 1 502 47 47 VAL CB C 32.349 0.021 1 503 47 47 VAL CG1 C 23.056 0.000 1 504 47 47 VAL CG2 C 21.379 0.000 1 505 47 47 VAL N N 112.870 0.017 1 506 48 48 LEU H H 8.323 0.006 1 507 48 48 LEU HA H 3.897 0.007 1 508 48 48 LEU HB2 H 1.800 0.005 1 509 48 48 LEU HB3 H 1.344 0.006 1 510 48 48 LEU HG H 1.744 0.020 1 511 48 48 LEU HD1 H 0.807 0.006 1 512 48 48 LEU HD2 H 0.721 0.009 1 513 48 48 LEU C C 180.063 0.006 1 514 48 48 LEU CA C 57.223 0.036 1 515 48 48 LEU CB C 41.444 0.024 1 516 48 48 LEU CG C 27.770 0.200 1 517 48 48 LEU CD1 C 26.513 0.200 1 518 48 48 LEU CD2 C 22.381 0.200 1 519 48 48 LEU N N 117.911 0.010 1 520 49 49 LYS H H 8.262 0.005 1 521 49 49 LYS HA H 3.857 0.007 1 522 49 49 LYS HB2 H 1.775 0.000 1 523 49 49 LYS HB3 H 1.654 0.000 1 524 49 49 LYS HG2 H 1.528 0.000 1 525 49 49 LYS HG3 H 1.260 0.000 1 526 49 49 LYS HD2 H 1.487 0.000 2 527 49 49 LYS HD3 H 1.487 0.000 2 528 49 49 LYS HE2 H 2.732 0.001 1 529 49 49 LYS HE3 H 2.604 0.006 1 530 49 49 LYS C C 177.239 0.002 1 531 49 49 LYS CA C 59.333 0.032 1 532 49 49 LYS CB C 32.915 0.010 1 533 49 49 LYS CG C 26.527 0.200 1 534 49 49 LYS CD C 29.525 0.200 1 535 49 49 LYS CE C 41.856 0.200 1 536 49 49 LYS N N 118.502 0.023 1 537 50 50 LEU H H 7.520 0.009 1 538 50 50 LEU HA H 4.357 0.009 1 539 50 50 LEU HB2 H 1.578 0.006 1 540 50 50 LEU HB3 H 1.989 0.002 1 541 50 50 LEU HG H 1.631 0.000 1 542 50 50 LEU HD1 H 0.951 0.000 1 543 50 50 LEU HD2 H 0.845 0.000 1 544 50 50 LEU C C 175.384 0.000 1 545 50 50 LEU CA C 54.014 0.027 1 546 50 50 LEU CB C 43.645 0.017 1 547 50 50 LEU CG C 27.144 0.200 1 548 50 50 LEU CD1 C 27.100 0.044 1 549 50 50 LEU CD2 C 22.513 0.200 1 550 50 50 LEU N N 118.095 0.012 1 551 51 51 VAL H H 7.107 0.007 1 552 51 51 VAL HA H 4.303 0.006 1 553 51 51 VAL HB H 2.297 0.000 1 554 51 51 VAL HG1 H 0.904 0.003 1 555 51 51 VAL HG2 H 0.821 0.003 1 556 51 51 VAL C C 175.040 0.000 1 557 51 51 VAL CA C 62.252 0.043 1 558 51 51 VAL CB C 29.860 0.010 1 559 51 51 VAL CG1 C 21.840 0.200 1 560 51 51 VAL CG2 C 20.917 0.200 1 561 51 51 VAL N N 120.861 0.025 1 562 52 52 ASP H H 8.717 0.007 1 563 52 52 ASP HA H 4.705 0.004 1 564 52 52 ASP HB2 H 2.949 0.000 1 565 52 52 ASP HB3 H 2.522 0.000 1 566 52 52 ASP C C 177.919 0.000 1 567 52 52 ASP CA C 52.409 0.072 1 568 52 52 ASP CB C 41.418 0.017 1 569 52 52 ASP N N 128.715 0.010 1 570 53 53 GLY H H 8.786 0.009 1 571 53 53 GLY HA2 H 4.148 0.002 1 572 53 53 GLY HA3 H 3.623 0.006 1 573 53 53 GLY C C 172.517 0.006 1 574 53 53 GLY CA C 45.863 0.023 1 575 53 53 GLY N N 110.644 0.020 1 576 54 54 ARG H H 8.623 0.010 1 577 54 54 ARG HA H 4.332 0.004 1 578 54 54 ARG HB2 H 1.837 0.005 1 579 54 54 ARG HB3 H 1.755 0.005 1 580 54 54 ARG HG2 H 1.490 0.000 2 581 54 54 ARG HG3 H 1.490 0.000 2 582 54 54 ARG HD2 H 3.145 0.000 2 583 54 54 ARG HD3 H 3.145 0.000 2 584 54 54 ARG C C 176.014 0.032 1 585 54 54 ARG CA C 57.509 0.074 1 586 54 54 ARG CB C 32.677 0.015 1 587 54 54 ARG CG C 27.141 0.200 1 588 54 54 ARG CD C 43.381 0.000 1 589 54 54 ARG N N 121.381 0.013 1 590 55 55 ASN H H 9.808 0.005 1 591 55 55 ASN HA H 4.843 0.009 1 592 55 55 ASN HB2 H 2.803 0.000 1 593 55 55 ASN HB3 H 2.698 0.000 1 594 55 55 ASN C C 176.552 0.002 1 595 55 55 ASN CA C 53.866 0.082 1 596 55 55 ASN CB C 39.481 0.008 1 597 55 55 ASN N N 120.604 0.016 1 598 56 56 THR H H 8.482 0.003 1 599 56 56 THR HA H 5.140 0.008 1 600 56 56 THR HB H 4.986 0.001 1 601 56 56 THR HG2 H 1.256 0.003 1 602 56 56 THR C C 176.268 0.017 1 603 56 56 THR CA C 59.835 0.092 1 604 56 56 THR CB C 71.086 0.046 1 605 56 56 THR CG2 C 21.910 0.000 1 606 56 56 THR N N 111.394 0.014 1 607 57 57 VAL H H 8.486 0.005 1 608 57 57 VAL HA H 3.413 0.006 1 609 57 57 VAL HB H 2.537 0.000 1 610 57 57 VAL HG1 H 0.823 0.000 1 611 57 57 VAL HG2 H 1.025 0.000 1 612 57 57 VAL C C 178.221 0.200 1 613 57 57 VAL CA C 67.910 0.010 1 614 57 57 VAL CB C 30.769 0.049 1 615 57 57 VAL CG1 C 23.609 0.000 1 616 57 57 VAL CG2 C 21.285 0.000 1 617 57 57 VAL N N 121.102 0.041 1 618 58 58 SER H H 9.523 0.006 1 619 58 58 SER HA H 4.248 0.005 1 620 58 58 SER HB2 H 3.813 0.000 1 621 58 58 SER HB3 H 3.615 0.000 1 622 58 58 SER C C 177.289 0.000 1 623 58 58 SER CA C 62.191 0.004 1 624 58 58 SER CB C 62.909 0.060 1 625 58 58 SER N N 115.831 0.014 1 626 59 59 GLN H H 8.115 0.005 1 627 59 59 GLN HA H 4.005 0.003 1 628 59 59 GLN HB2 H 2.414 0.003 1 629 59 59 GLN HB3 H 1.889 0.002 1 630 59 59 GLN HG2 H 2.426 0.000 2 631 59 59 GLN HG3 H 2.426 0.000 2 632 59 59 GLN C C 178.995 0.007 1 633 59 59 GLN CA C 59.284 0.051 1 634 59 59 GLN CB C 28.192 0.024 1 635 59 59 GLN CG C 34.926 0.200 1 636 59 59 GLN N N 122.140 0.005 1 637 60 60 ILE H H 8.482 0.006 1 638 60 60 ILE HA H 3.500 0.009 1 639 60 60 ILE HB H 2.150 0.000 1 640 60 60 ILE HG12 H 1.940 0.000 1 641 60 60 ILE HG13 H 0.921 0.000 1 642 60 60 ILE HG2 H 0.874 0.000 1 643 60 60 ILE HD1 H 0.680 0.000 1 644 60 60 ILE C C 177.363 0.010 1 645 60 60 ILE CA C 66.710 0.030 1 646 60 60 ILE CB C 37.722 0.013 1 647 60 60 ILE CG1 C 29.323 0.200 1 648 60 60 ILE CG2 C 16.749 0.200 1 649 60 60 ILE CD1 C 13.387 0.047 1 650 60 60 ILE N N 121.751 0.018 1 651 61 61 ALA H H 8.435 0.004 1 652 61 61 ALA HA H 3.928 0.002 1 653 61 61 ALA HB H 1.589 0.000 1 654 61 61 ALA C C 179.455 0.000 1 655 61 61 ALA CA C 55.428 0.016 1 656 61 61 ALA CB C 17.858 0.017 1 657 61 61 ALA N N 120.440 0.024 1 658 62 62 GLN H H 8.117 0.006 1 659 62 62 GLN HA H 3.939 0.006 1 660 62 62 GLN HB2 H 2.237 0.001 2 661 62 62 GLN HB3 H 2.237 0.000 2 662 62 62 GLN HG2 H 2.528 0.001 1 663 62 62 GLN HG3 H 2.386 0.002 1 664 62 62 GLN C C 179.113 0.019 1 665 62 62 GLN CA C 59.228 0.059 1 666 62 62 GLN CB C 28.190 0.007 1 667 62 62 GLN CG C 33.857 0.200 1 668 62 62 GLN N N 117.519 0.007 1 669 63 63 ILE H H 8.273 0.008 1 670 63 63 ILE HA H 3.694 0.009 1 671 63 63 ILE HB H 1.878 0.008 1 672 63 63 ILE HG12 H 0.988 0.000 2 673 63 63 ILE HG13 H 0.988 0.000 2 674 63 63 ILE HD1 H 0.872 0.007 1 675 63 63 ILE C C 180.277 0.008 1 676 63 63 ILE CA C 65.498 0.043 1 677 63 63 ILE CB C 38.421 0.060 1 678 63 63 ILE CG1 C 29.035 0.103 1 679 63 63 ILE CD1 C 18.072 0.200 1 680 63 63 ILE N N 122.704 0.009 1 681 64 64 LEU H H 8.618 0.008 1 682 64 64 LEU HA H 3.880 0.011 1 683 64 64 LEU HB2 H 1.872 0.003 1 684 64 64 LEU HB3 H 1.248 0.005 1 685 64 64 LEU HG H 1.738 0.006 1 686 64 64 LEU HD1 H 0.714 0.000 1 687 64 64 LEU C C 179.023 0.000 1 688 64 64 LEU CA C 57.694 0.049 1 689 64 64 LEU CB C 41.434 0.025 1 690 64 64 LEU CG C 26.768 0.200 1 691 64 64 LEU CD1 C 22.034 0.034 1 692 64 64 LEU N N 121.381 0.030 1 693 65 65 GLY H H 8.825 0.008 1 694 65 65 GLY HA2 H 3.675 0.000 2 695 65 65 GLY HA3 H 3.675 0.000 2 696 65 65 GLY C C 175.909 0.000 1 697 65 65 GLY CA C 48.001 0.023 1 698 65 65 GLY N N 108.557 0.015 1 699 66 66 GLN H H 7.796 0.009 1 700 66 66 GLN HA H 4.257 0.003 1 701 66 66 GLN HB2 H 2.268 0.002 1 702 66 66 GLN HB3 H 2.200 0.006 1 703 66 66 GLN HG2 H 2.556 0.007 1 704 66 66 GLN HG3 H 2.456 0.005 1 705 66 66 GLN C C 178.524 0.003 1 706 66 66 GLN CA C 58.332 0.044 1 707 66 66 GLN CB C 28.366 0.015 1 708 66 66 GLN CG C 34.096 0.200 1 709 66 66 GLN N N 119.354 0.010 1 710 67 67 THR H H 7.933 0.006 1 711 67 67 THR HA H 3.878 0.013 1 712 67 67 THR HB H 3.890 0.000 1 713 67 67 THR HG2 H 0.823 0.020 1 714 67 67 THR C C 175.571 0.009 1 715 67 67 THR CA C 65.883 0.033 1 716 67 67 THR CB C 69.083 0.023 1 717 67 67 THR CG2 C 20.811 0.000 1 718 67 67 THR N N 116.050 0.006 1 719 68 68 TYR H H 8.276 0.007 1 720 68 68 TYR HA H 4.637 0.003 1 721 68 68 TYR HB2 H 3.284 0.000 1 722 68 68 TYR HB3 H 2.609 0.000 1 723 68 68 TYR HD1 H 7.037 0.001 3 724 68 68 TYR HD2 H 7.037 0.001 3 725 68 68 TYR HE1 H 6.700 0.020 3 726 68 68 TYR HE2 H 6.700 0.020 3 727 68 68 TYR C C 175.029 0.011 1 728 68 68 TYR CA C 56.802 0.027 1 729 68 68 TYR CB C 37.967 0.027 1 730 68 68 TYR CD1 C 132.336 0.000 3 731 68 68 TYR CD2 C 132.336 0.000 3 732 68 68 TYR CE1 C 117.949 0.000 3 733 68 68 TYR CE2 C 117.949 0.000 3 734 68 68 TYR N N 118.140 0.025 1 735 69 69 ASP H H 7.787 0.009 1 736 69 69 ASP HA H 4.367 0.008 1 737 69 69 ASP HB2 H 3.130 0.000 1 738 69 69 ASP HB3 H 2.507 0.000 1 739 69 69 ASP C C 173.922 0.000 1 740 69 69 ASP CA C 54.845 0.091 1 741 69 69 ASP CB C 38.926 0.004 1 742 69 69 ASP N N 120.918 0.009 1 743 70 70 ALA H H 8.665 0.008 1 744 70 70 ALA HA H 4.698 0.006 1 745 70 70 ALA HB H 1.266 0.000 1 746 70 70 ALA C C 175.886 0.200 1 747 70 70 ALA CA C 50.191 0.017 1 748 70 70 ALA CB C 23.448 0.032 1 749 70 70 ALA N N 121.243 0.038 1 750 71 71 ASP H H 8.357 0.003 1 751 71 71 ASP HA H 4.706 0.000 1 752 71 71 ASP HB2 H 2.817 0.001 1 753 71 71 ASP HB3 H 2.676 0.001 1 754 71 71 ASP C C 175.626 0.000 1 755 71 71 ASP CA C 51.777 0.000 1 756 71 71 ASP CB C 42.097 0.004 1 757 71 71 ASP N N 121.253 0.017 1 758 72 72 PRO HA H 4.099 0.003 1 759 72 72 PRO HB2 H 2.148 0.005 1 760 72 72 PRO HB3 H 2.004 0.002 1 761 72 72 PRO HG2 H 2.220 0.002 1 762 72 72 PRO HG3 H 2.030 0.003 1 763 72 72 PRO HD2 H 4.252 0.004 1 764 72 72 PRO HD3 H 3.972 0.005 1 765 72 72 PRO C C 177.738 0.004 1 766 72 72 PRO CA C 64.953 0.035 1 767 72 72 PRO CB C 32.548 0.005 1 768 72 72 PRO CG C 28.015 0.200 1 769 72 72 PRO CD C 51.348 0.200 1 770 73 73 ALA H H 8.633 0.008 1 771 73 73 ALA HA H 4.115 0.003 1 772 73 73 ALA HB H 1.409 0.000 1 773 73 73 ALA C C 181.488 0.006 1 774 73 73 ALA CA C 55.167 0.030 1 775 73 73 ALA CB C 18.369 0.025 1 776 73 73 ALA N N 120.570 0.011 1 777 74 74 ILE H H 7.311 0.012 1 778 74 74 ILE HA H 3.795 0.007 1 779 74 74 ILE HB H 2.159 0.005 1 780 74 74 ILE HG12 H 1.570 0.004 1 781 74 74 ILE HG13 H 1.290 0.011 1 782 74 74 ILE HG2 H 0.903 0.000 1 783 74 74 ILE HD1 H 0.879 0.020 1 784 74 74 ILE C C 178.143 0.000 1 785 74 74 ILE CA C 63.114 0.033 1 786 74 74 ILE CB C 37.310 0.008 1 787 74 74 ILE CG1 C 28.323 0.200 1 788 74 74 ILE CG2 C 16.999 0.200 1 789 74 74 ILE CD1 C 11.678 0.105 1 790 74 74 ILE N N 120.472 0.022 1 791 75 75 ILE H H 7.365 0.010 1 792 75 75 ILE HA H 3.796 0.009 1 793 75 75 ILE HB H 1.917 0.001 1 794 75 75 ILE HG12 H 1.427 0.007 1 795 75 75 ILE HG13 H 1.256 0.003 1 796 75 75 ILE HG2 H 0.958 0.003 1 797 75 75 ILE HD1 H 0.717 0.020 1 798 75 75 ILE C C 178.483 0.000 1 799 75 75 ILE CA C 63.743 0.019 1 800 75 75 ILE CB C 37.214 0.020 1 801 75 75 ILE CG1 C 27.568 0.200 1 802 75 75 ILE CG2 C 18.321 0.200 1 803 75 75 ILE CD1 C 12.049 0.017 1 804 75 75 ILE N N 119.602 0.040 1 805 76 76 GLU H H 8.742 0.008 1 806 76 76 GLU HA H 3.554 0.002 1 807 76 76 GLU HB2 H 2.109 0.002 2 808 76 76 GLU HB3 H 2.109 0.002 2 809 76 76 GLU HG2 H 2.042 0.003 1 810 76 76 GLU HG3 H 1.897 0.010 1 811 76 76 GLU C C 176.712 0.000 1 812 76 76 GLU CA C 60.828 0.044 1 813 76 76 GLU CB C 30.152 0.032 1 814 76 76 GLU CG C 37.245 0.200 1 815 76 76 GLU N N 119.722 0.020 1 816 77 77 ALA H H 7.036 0.006 1 817 77 77 ALA HA H 4.101 0.002 1 818 77 77 ALA HB H 1.494 0.000 1 819 77 77 ALA C C 179.727 0.005 1 820 77 77 ALA CA C 54.612 0.023 1 821 77 77 ALA CB C 17.995 0.017 1 822 77 77 ALA N N 116.973 0.024 1 823 78 78 ASP H H 7.711 0.005 1 824 78 78 ASP HA H 4.592 0.001 1 825 78 78 ASP HB2 H 2.816 0.000 1 826 78 78 ASP HB3 H 2.620 0.000 1 827 78 78 ASP C C 179.173 0.002 1 828 78 78 ASP CA C 56.443 0.005 1 829 78 78 ASP CB C 41.458 0.015 1 830 78 78 ASP N N 117.046 0.032 1 831 79 79 ILE H H 8.424 0.005 1 832 79 79 ILE HA H 4.267 0.004 1 833 79 79 ILE HB H 1.893 0.003 1 834 79 79 ILE HG12 H 1.527 0.001 1 835 79 79 ILE HG13 H 1.352 0.001 1 836 79 79 ILE HG2 H 0.873 0.002 1 837 79 79 ILE HD1 H 0.729 0.000 1 838 79 79 ILE C C 177.848 0.041 1 839 79 79 ILE CA C 63.787 0.026 1 840 79 79 ILE CB C 38.784 0.038 1 841 79 79 ILE CG1 C 26.269 0.044 1 842 79 79 ILE CG2 C 17.524 0.200 1 843 79 79 ILE CD1 C 14.566 0.020 1 844 79 79 ILE N N 114.580 0.036 1 845 80 80 LEU H H 7.915 0.008 1 846 80 80 LEU HA H 4.044 0.007 1 847 80 80 LEU HB2 H 2.015 0.000 1 848 80 80 LEU HB3 H 1.530 0.000 1 849 80 80 LEU HG H 1.909 0.000 1 850 80 80 LEU HD1 H 0.956 0.000 1 851 80 80 LEU HD2 H 0.744 0.000 1 852 80 80 LEU C C 176.979 0.000 1 853 80 80 LEU CA C 60.798 0.000 1 854 80 80 LEU CB C 38.900 0.200 1 855 80 80 LEU CG C 26.800 0.000 1 856 80 80 LEU CD1 C 25.700 0.000 1 857 80 80 LEU CD2 C 24.200 0.000 1 858 80 80 LEU N N 123.084 0.034 1 859 81 81 PRO HA H 4.410 0.005 1 860 81 81 PRO HB2 H 2.324 0.000 1 861 81 81 PRO HB3 H 1.871 0.000 1 862 81 81 PRO HG2 H 2.127 0.000 1 863 81 81 PRO HG3 H 2.006 0.000 1 864 81 81 PRO HD2 H 3.779 0.003 1 865 81 81 PRO HD3 H 3.624 0.005 1 866 81 81 PRO C C 179.757 0.000 1 867 81 81 PRO CA C 65.279 0.062 1 868 81 81 PRO CB C 30.789 0.007 1 869 81 81 PRO CG C 28.075 0.200 1 870 81 81 PRO CD C 50.967 0.067 1 871 82 82 MET H H 6.658 0.009 1 872 82 82 MET HA H 4.061 0.007 1 873 82 82 MET HB2 H 2.320 0.001 1 874 82 82 MET HB3 H 2.240 0.001 1 875 82 82 MET HG2 H 2.740 0.004 2 876 82 82 MET HG3 H 2.740 0.004 2 877 82 82 MET C C 179.447 0.000 1 878 82 82 MET CA C 58.545 0.050 1 879 82 82 MET CB C 32.967 0.050 1 880 82 82 MET CG C 30.771 0.200 1 881 82 82 MET N N 119.843 0.040 1 882 83 83 LEU H H 8.292 0.010 1 883 83 83 LEU HA H 3.629 0.005 1 884 83 83 LEU HB2 H 1.369 0.020 1 885 83 83 LEU HB3 H 0.355 0.020 1 886 83 83 LEU HG H 1.743 0.004 1 887 83 83 LEU HD1 H 0.511 0.000 1 888 83 83 LEU HD2 H 0.454 0.001 1 889 83 83 LEU C C 178.144 0.000 1 890 83 83 LEU CA C 57.560 0.034 1 891 83 83 LEU CB C 39.641 0.027 1 892 83 83 LEU CG C 25.857 0.057 1 893 83 83 LEU CD1 C 27.670 0.030 1 894 83 83 LEU CD2 C 21.596 0.200 1 895 83 83 LEU N N 119.986 0.016 1 896 84 84 ALA H H 7.851 0.007 1 897 84 84 ALA HA H 4.024 0.006 1 898 84 84 ALA HB H 1.539 0.000 1 899 84 84 ALA C C 180.874 0.000 1 900 84 84 ALA CA C 55.318 0.036 1 901 84 84 ALA CB C 18.219 0.024 1 902 84 84 ALA N N 120.403 0.031 1 903 85 85 GLY H H 7.884 0.006 1 904 85 85 GLY HA2 H 3.878 0.003 2 905 85 85 GLY HA3 H 3.878 0.003 2 906 85 85 GLY C C 176.698 0.000 1 907 85 85 GLY CA C 46.941 0.007 1 908 85 85 GLY N N 105.772 0.024 1 909 86 86 LEU H H 7.520 0.007 1 910 86 86 LEU HA H 3.889 0.010 1 911 86 86 LEU HB2 H 1.865 0.006 1 912 86 86 LEU HB3 H 1.062 0.003 1 913 86 86 LEU HD1 H 0.732 0.011 1 914 86 86 LEU C C 179.179 0.000 1 915 86 86 LEU CA C 57.398 0.020 1 916 86 86 LEU CB C 41.758 0.014 1 917 86 86 LEU CD1 C 26.697 0.200 1 918 86 86 LEU N N 122.006 0.008 1 919 87 87 ALA H H 8.442 0.010 1 920 87 87 ALA HA H 4.543 0.004 1 921 87 87 ALA HB H 1.603 0.000 1 922 87 87 ALA C C 182.450 0.000 1 923 87 87 ALA CA C 54.981 0.019 1 924 87 87 ALA CB C 17.970 0.051 1 925 87 87 ALA N N 123.086 0.033 1 926 88 88 GLN H H 8.196 0.006 1 927 88 88 GLN HA H 4.112 0.006 1 928 88 88 GLN HB2 H 2.287 0.003 2 929 88 88 GLN HB3 H 2.287 0.003 2 930 88 88 GLN HG2 H 2.579 0.018 1 931 88 88 GLN HG3 H 2.494 0.004 1 932 88 88 GLN C C 177.855 0.000 1 933 88 88 GLN CA C 58.886 0.021 1 934 88 88 GLN CB C 28.150 0.004 1 935 88 88 GLN CG C 34.102 0.200 1 936 88 88 GLN N N 120.896 0.014 1 937 89 89 LYS H H 7.151 0.007 1 938 89 89 LYS HA H 4.238 0.005 1 939 89 89 LYS HB2 H 1.923 0.001 1 940 89 89 LYS HB3 H 1.635 0.020 1 941 89 89 LYS HG2 H 1.583 0.004 1 942 89 89 LYS HG3 H 1.417 0.007 1 943 89 89 LYS HD2 H 1.356 0.003 2 944 89 89 LYS HD3 H 1.356 0.003 2 945 89 89 LYS HE2 H 2.882 0.002 2 946 89 89 LYS HE3 H 2.882 0.002 2 947 89 89 LYS C C 174.550 0.000 1 948 89 89 LYS CA C 56.478 0.055 1 949 89 89 LYS CB C 33.143 0.007 1 950 89 89 LYS CG C 25.613 0.200 1 951 89 89 LYS CD C 29.206 0.005 1 952 89 89 LYS CE C 42.271 0.029 1 953 89 89 LYS N N 117.036 0.019 1 954 90 90 ARG H H 7.972 0.006 1 955 90 90 ARG HA H 4.132 0.004 1 956 90 90 ARG HB2 H 2.202 0.005 1 957 90 90 ARG HB3 H 2.107 0.005 1 958 90 90 ARG HG2 H 1.599 0.003 2 959 90 90 ARG HG3 H 1.599 0.003 2 960 90 90 ARG HD2 H 3.266 0.005 2 961 90 90 ARG HD3 H 3.266 0.005 2 962 90 90 ARG C C 175.978 0.000 1 963 90 90 ARG CA C 57.174 0.026 1 964 90 90 ARG CB C 26.070 0.009 1 965 90 90 ARG CG C 27.604 0.200 1 966 90 90 ARG CD C 43.147 0.000 1 967 90 90 ARG N N 111.467 0.021 1 968 91 91 VAL H H 7.476 0.007 1 969 91 91 VAL HA H 4.422 0.003 1 970 91 91 VAL HB H 2.413 0.000 1 971 91 91 VAL HG1 H 0.627 0.000 1 972 91 91 VAL HG2 H 0.450 0.000 1 973 91 91 VAL C C 170.611 0.000 1 974 91 91 VAL CA C 60.300 0.026 1 975 91 91 VAL CB C 31.258 0.018 1 976 91 91 VAL CG1 C 21.681 0.000 1 977 91 91 VAL CG2 C 19.891 0.000 1 978 91 91 VAL N N 108.191 0.019 1 979 92 92 LEU H H 6.771 0.008 1 980 92 92 LEU HA H 4.592 0.003 1 981 92 92 LEU HB2 H 1.253 0.003 2 982 92 92 LEU HB3 H 1.253 0.003 2 983 92 92 LEU HG H 1.743 0.004 1 984 92 92 LEU HD1 H 0.811 0.003 1 985 92 92 LEU HD2 H 0.879 0.004 1 986 92 92 LEU C C 174.594 0.000 1 987 92 92 LEU CA C 54.345 0.014 1 988 92 92 LEU CB C 47.665 0.008 1 989 92 92 LEU CG C 27.300 0.000 1 990 92 92 LEU CD1 C 28.139 0.200 1 991 92 92 LEU CD2 C 25.897 0.200 1 992 92 92 LEU N N 115.236 0.008 1 993 93 93 GLU H H 9.075 0.005 1 994 93 93 GLU HA H 4.862 0.003 1 995 93 93 GLU HB2 H 2.082 0.009 1 996 93 93 GLU HB3 H 1.940 0.004 1 997 93 93 GLU HG2 H 1.997 0.020 2 998 93 93 GLU HG3 H 1.997 0.020 2 999 93 93 GLU C C 172.849 0.004 1 1000 93 93 GLU CA C 54.329 0.028 1 1001 93 93 GLU CB C 33.202 0.006 1 1002 93 93 GLU CG C 35.571 0.200 1 1003 93 93 GLU N N 123.828 0.020 1 1004 94 94 ARG H H 7.689 0.004 1 1005 94 94 ARG HA H 4.536 0.005 1 1006 94 94 ARG HB2 H 1.560 0.002 1 1007 94 94 ARG HB3 H 1.514 0.003 1 1008 94 94 ARG HG2 H 1.145 0.020 2 1009 94 94 ARG HG3 H 1.145 0.020 2 1010 94 94 ARG HD2 H 2.479 0.002 1 1011 94 94 ARG HD3 H 2.098 0.004 1 1012 94 94 ARG C C 180.146 0.000 1 1013 94 94 ARG CA C 56.890 0.021 1 1014 94 94 ARG CB C 31.597 0.004 1 1015 94 94 ARG CG C 26.100 0.000 1 1016 94 94 ARG CD C 43.000 0.200 1 1017 94 94 ARG N N 120.708 0.025 1 stop_ save_