data_25983 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of ligand free sterol carrier protein 2 like 2 from Aedes aegypti ; _BMRB_accession_number 25983 _BMRB_flat_file_name bmr25983.str _Entry_type original _Submission_date 2016-03-07 _Accession_date 2016-03-17 _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 Singarapu Kiran K. . 2 Ummanni Ramesh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 586 "13C chemical shifts" 355 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25984 'Solution NMR structure of palmitated SCP2L2 from Aedes aegypti' stop_ _Original_release_date 2016-03-17 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Nuclear Magnetic Resonance Studies of Sterol Carrier Protein 2 Like 2 (SCP2L2) Reveal the Insecticide Specific Structural Characteristics of SCP2 Proteins in Aedes aegypti Mosquitoes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27508310 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singarapu Kiran K. . 2 Ahuja Ashish . . 3 Potula Purushotam R. . 4 Ummanni Ramesh . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4919 _Page_last 4927 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SCP2L2 _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 11940.874 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MSVETIIERIKARVGAVDPN GPRKVLGVFQLNIKTASGVE QWIVDLKQLKVDQGVFASPD VTVTVGLEDMLAISGKTLTV GDALKQGKIELSGDADLAAK LAEVIHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 VAL 4 4 GLU 5 5 THR 6 6 ILE 7 7 ILE 8 8 GLU 9 9 ARG 10 10 ILE 11 11 LYS 12 12 ALA 13 13 ARG 14 14 VAL 15 15 GLY 16 16 ALA 17 17 VAL 18 18 ASP 19 19 PRO 20 20 ASN 21 21 GLY 22 22 PRO 23 23 ARG 24 24 LYS 25 25 VAL 26 26 LEU 27 27 GLY 28 28 VAL 29 29 PHE 30 30 GLN 31 31 LEU 32 32 ASN 33 33 ILE 34 34 LYS 35 35 THR 36 36 ALA 37 37 SER 38 38 GLY 39 39 VAL 40 40 GLU 41 41 GLN 42 42 TRP 43 43 ILE 44 44 VAL 45 45 ASP 46 46 LEU 47 47 LYS 48 48 GLN 49 49 LEU 50 50 LYS 51 51 VAL 52 52 ASP 53 53 GLN 54 54 GLY 55 55 VAL 56 56 PHE 57 57 ALA 58 58 SER 59 59 PRO 60 60 ASP 61 61 VAL 62 62 THR 63 63 VAL 64 64 THR 65 65 VAL 66 66 GLY 67 67 LEU 68 68 GLU 69 69 ASP 70 70 MET 71 71 LEU 72 72 ALA 73 73 ILE 74 74 SER 75 75 GLY 76 76 LYS 77 77 THR 78 78 LEU 79 79 THR 80 80 VAL 81 81 GLY 82 82 ASP 83 83 ALA 84 84 LEU 85 85 LYS 86 86 GLN 87 87 GLY 88 88 LYS 89 89 ILE 90 90 GLU 91 91 LEU 92 92 SER 93 93 GLY 94 94 ASP 95 95 ALA 96 96 ASP 97 97 LEU 98 98 ALA 99 99 ALA 100 100 LYS 101 101 LEU 102 102 ALA 103 103 GLU 104 104 VAL 105 105 ILE 106 106 HIS 107 107 HIS 108 108 HIS 109 109 HIS 110 110 HIS 111 111 HIS 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 $entity mosquitos 7159 Eukaryota Metazoa Aedes aegypti 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 . pEt29b+ 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 $entity 0.7 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ 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_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task '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_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 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' 100 . mM pH 7.0 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 $sample_2 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 SER H H 8.501 0.011 . 2 2 2 SER HA H 4.655 0.001 . 3 2 2 SER HB2 H 3.875 0.014 . 4 2 2 SER HB3 H 4.145 0.012 . 5 2 2 SER CA C 56.660 0.000 . 6 2 2 SER CB C 65.640 0.006 . 7 2 2 SER N N 116.300 0.000 . 8 3 3 VAL H H 8.924 0.013 . 9 3 3 VAL HA H 3.475 0.005 . 10 3 3 VAL HB H 2.053 0.015 . 11 3 3 VAL HG1 H 0.823 0.029 . 12 3 3 VAL HG2 H 0.976 0.014 . 13 3 3 VAL CA C 66.047 0.000 . 14 3 3 VAL CB C 31.548 0.000 . 15 3 3 VAL CG1 C 21.277 0.034 . 16 3 3 VAL CG2 C 23.552 0.083 . 17 3 3 VAL N N 121.443 0.000 . 18 4 4 GLU H H 8.660 0.011 . 19 4 4 GLU HA H 3.735 0.003 . 20 4 4 GLU HB2 H 1.906 0.005 . 21 4 4 GLU HB3 H 1.996 0.006 . 22 4 4 GLU HG2 H 2.253 0.005 . 23 4 4 GLU HG3 H 2.316 0.000 . 24 4 4 GLU CA C 60.123 0.000 . 25 4 4 GLU CB C 28.593 0.000 . 26 4 4 GLU CG C 36.595 0.000 . 27 4 4 GLU N N 118.560 0.000 . 28 5 5 THR H H 7.666 0.018 . 29 5 5 THR HA H 3.862 0.007 . 30 5 5 THR HB H 4.159 0.005 . 31 5 5 THR HG2 H 1.145 0.010 . 32 5 5 THR CA C 65.589 0.000 . 33 5 5 THR CB C 68.284 0.000 . 34 5 5 THR CG2 C 21.044 0.000 . 35 5 5 THR N N 112.621 0.014 . 36 6 6 ILE H H 7.439 0.000 . 37 6 6 ILE HA H 3.833 0.028 . 38 6 6 ILE HB H 1.835 0.004 . 39 6 6 ILE HG12 H 1.443 0.008 . 40 6 6 ILE HG13 H 1.281 0.020 . 41 6 6 ILE HG2 H 0.783 0.005 . 42 6 6 ILE HD1 H 0.739 0.008 . 43 6 6 ILE CA C 62.555 0.000 . 44 6 6 ILE CB C 37.397 0.000 . 45 6 6 ILE CG1 C 28.618 0.000 . 46 6 6 ILE CG2 C 17.584 0.049 . 47 6 6 ILE CD1 C 12.488 0.000 . 48 6 6 ILE N N 121.420 0.000 . 49 7 7 ILE H H 8.236 0.024 . 50 7 7 ILE HA H 3.276 0.006 . 51 7 7 ILE HB H 1.547 0.005 . 52 7 7 ILE HG12 H 0.772 0.292 . 53 7 7 ILE HG13 H -0.343 0.002 . 54 7 7 ILE HG2 H -0.045 0.006 . 55 7 7 ILE HD1 H -0.498 0.001 . 56 7 7 ILE CA C 61.231 0.000 . 57 7 7 ILE CB C 33.711 0.000 . 58 7 7 ILE CG1 C 25.573 0.000 . 59 7 7 ILE CG2 C 16.690 0.000 . 60 7 7 ILE CD1 C 6.656 0.000 . 61 7 7 ILE N N 120.813 0.000 . 62 8 8 GLU H H 8.103 0.009 . 63 8 8 GLU HA H 3.815 0.003 . 64 8 8 GLU HB2 H 2.026 0.010 . 65 8 8 GLU HB3 H 2.050 0.004 . 66 8 8 GLU HG2 H 2.242 0.008 . 67 8 8 GLU HG3 H 2.311 0.001 . 68 8 8 GLU CA C 59.743 0.007 . 69 8 8 GLU CB C 28.593 0.000 . 70 8 8 GLU CG C 35.992 0.160 . 71 8 8 GLU N N 119.361 0.000 . 72 9 9 ARG H H 7.508 0.013 . 73 9 9 ARG HA H 4.044 0.007 . 74 9 9 ARG HB2 H 1.964 0.006 . 75 9 9 ARG HB3 H 1.903 0.005 . 76 9 9 ARG HG2 H 1.661 0.009 . 77 9 9 ARG HG3 H 1.636 0.010 . 78 9 9 ARG HD2 H 3.039 0.005 . 79 9 9 ARG HD3 H 3.051 0.003 . 80 9 9 ARG CA C 59.198 0.275 . 81 9 9 ARG CB C 29.512 0.029 . 82 9 9 ARG CG C 26.718 0.000 . 83 9 9 ARG CD C 43.029 0.000 . 84 9 9 ARG N N 119.203 0.000 . 85 10 10 ILE H H 8.159 0.003 . 86 10 10 ILE HA H 3.319 0.008 . 87 10 10 ILE HB H 1.791 0.004 . 88 10 10 ILE HG12 H 1.137 0.005 . 89 10 10 ILE HG13 H 1.087 0.007 . 90 10 10 ILE HG2 H 0.681 0.007 . 91 10 10 ILE HD1 H 0.471 0.009 . 92 10 10 ILE CA C 66.617 0.000 . 93 10 10 ILE CB C 37.558 0.000 . 94 10 10 ILE CG1 C 31.531 0.000 . 95 10 10 ILE CG2 C 16.793 0.000 . 96 10 10 ILE CD1 C 13.392 0.000 . 97 10 10 ILE N N 120.381 0.000 . 98 11 11 LYS H H 8.964 0.015 . 99 11 11 LYS HA H 3.628 0.005 . 100 11 11 LYS HB2 H 1.798 0.007 . 101 11 11 LYS HB3 H 1.798 0.000 . 102 11 11 LYS HG2 H 1.485 0.005 . 103 11 11 LYS HG3 H 1.240 0.002 . 104 11 11 LYS HD2 H 1.571 0.008 . 105 11 11 LYS HD3 H 1.589 0.008 . 106 11 11 LYS HE2 H 2.961 0.005 . 107 11 11 LYS HE3 H 2.965 0.016 . 108 11 11 LYS CA C 60.713 0.000 . 109 11 11 LYS CB C 32.404 0.000 . 110 11 11 LYS CG C 26.694 0.023 . 111 11 11 LYS CD C 29.820 0.000 . 112 11 11 LYS CE C 41.665 0.121 . 113 11 11 LYS N N 118.637 0.000 . 114 12 12 ALA H H 7.947 0.015 . 115 12 12 ALA HA H 4.071 0.013 . 116 12 12 ALA HB H 1.445 0.010 . 117 12 12 ALA CA C 54.569 0.000 . 118 12 12 ALA CB C 17.999 0.235 . 119 12 12 ALA N N 121.382 0.000 . 120 13 13 ARG H H 7.634 0.018 . 121 13 13 ARG HA H 4.041 0.013 . 122 13 13 ARG HB2 H 1.956 0.016 . 123 13 13 ARG HB3 H 1.833 0.017 . 124 13 13 ARG HG2 H 1.826 0.009 . 125 13 13 ARG HG3 H 1.647 0.014 . 126 13 13 ARG HD2 H 3.051 0.008 . 127 13 13 ARG HD3 H 3.048 0.000 . 128 13 13 ARG CA C 57.598 0.015 . 129 13 13 ARG CB C 29.496 0.167 . 130 13 13 ARG CG C 26.945 0.073 . 131 13 13 ARG CD C 41.802 0.000 . 132 13 13 ARG N N 117.725 0.000 . 133 14 14 VAL H H 8.478 0.013 . 134 14 14 VAL HA H 3.338 0.003 . 135 14 14 VAL HB H 1.869 0.001 . 136 14 14 VAL HG1 H 0.713 0.012 . 137 14 14 VAL HG2 H 0.616 0.004 . 138 14 14 VAL CA C 66.621 0.011 . 139 14 14 VAL CB C 31.289 0.000 . 140 14 14 VAL CG1 C 23.471 0.000 . 141 14 14 VAL CG2 C 20.787 0.000 . 142 14 14 VAL N N 119.943 0.000 . 143 15 15 GLY H H 8.158 0.002 . 144 15 15 GLY HA2 H 3.752 0.017 . 145 15 15 GLY HA3 H 4.047 0.004 . 146 15 15 GLY CA C 45.528 0.000 . 147 15 15 GLY N N 104.504 0.000 . 148 16 16 ALA H H 7.012 0.007 . 149 16 16 ALA HA H 4.402 0.007 . 150 16 16 ALA HB H 1.436 0.011 . 151 16 16 ALA CA C 51.490 0.000 . 152 16 16 ALA CB C 19.195 0.000 . 153 16 16 ALA N N 119.746 0.000 . 154 17 17 VAL H H 7.141 0.008 . 155 17 17 VAL HA H 3.724 0.012 . 156 17 17 VAL HB H 2.145 0.011 . 157 17 17 VAL HG1 H 0.728 0.009 . 158 17 17 VAL HG2 H 1.019 0.012 . 159 17 17 VAL CA C 62.722 0.000 . 160 17 17 VAL CB C 32.437 0.000 . 161 17 17 VAL CG1 C 21.344 0.082 . 162 17 17 VAL CG2 C 22.349 0.000 . 163 17 17 VAL N N 120.858 0.000 . 164 18 18 ASP H H 8.531 0.011 . 165 18 18 ASP HA H 4.777 0.005 . 166 18 18 ASP HB2 H 2.689 0.015 . 167 18 18 ASP HB3 H 2.807 0.017 . 168 18 18 ASP CA C 50.702 0.000 . 169 18 18 ASP CB C 41.043 0.000 . 170 18 18 ASP N N 127.680 0.000 . 171 19 19 PRO HA H 4.161 0.011 . 172 19 19 PRO HB2 H 1.878 0.002 . 173 19 19 PRO HB3 H 2.244 0.003 . 174 19 19 PRO HG2 H 1.995 0.012 . 175 19 19 PRO HG3 H 1.949 0.015 . 176 19 19 PRO HD2 H 3.967 0.008 . 177 19 19 PRO HD3 H 4.181 0.002 . 178 19 19 PRO CA C 63.591 0.000 . 179 19 19 PRO CB C 31.778 0.177 . 180 19 19 PRO CG C 26.703 0.000 . 181 19 19 PRO CD C 50.846 0.000 . 182 20 20 ASN H H 8.278 0.002 . 183 20 20 ASN HA H 4.825 0.009 . 184 20 20 ASN HB2 H 2.643 0.015 . 185 20 20 ASN HB3 H 2.911 0.021 . 186 20 20 ASN HD21 H 6.970 0.009 . 187 20 20 ASN HD22 H 7.857 0.010 . 188 20 20 ASN CA C 52.860 0.000 . 189 20 20 ASN CB C 39.095 0.000 . 190 20 20 ASN N N 113.876 0.000 . 191 20 20 ASN ND2 N 114.692 0.000 . 192 21 21 GLY H H 7.232 0.013 . 193 21 21 GLY HA2 H 3.777 0.014 . 194 21 21 GLY HA3 H 4.382 0.009 . 195 21 21 GLY CA C 44.357 0.158 . 196 21 21 GLY N N 108.441 0.000 . 197 22 22 PRO HA H 4.353 0.005 . 198 22 22 PRO HB2 H 1.844 0.000 . 199 22 22 PRO HB3 H 2.175 0.003 . 200 22 22 PRO HG2 H 2.060 0.000 . 201 22 22 PRO HG3 H 1.970 0.000 . 202 22 22 PRO HD2 H 3.565 0.001 . 203 22 22 PRO HD3 H 3.528 0.000 . 204 22 22 PRO CA C 62.920 0.078 . 205 22 22 PRO CB C 30.995 0.000 . 206 22 22 PRO CG C 27.148 0.000 . 207 22 22 PRO CD C 49.084 0.000 . 208 23 23 ARG H H 8.472 0.027 . 209 23 23 ARG HA H 4.544 0.010 . 210 23 23 ARG HB2 H 1.702 0.006 . 211 23 23 ARG HB3 H 1.701 0.000 . 212 23 23 ARG HG2 H 1.678 0.018 . 213 23 23 ARG HD2 H 3.071 0.005 . 214 23 23 ARG HD3 H 3.126 0.015 . 215 23 23 ARG CA C 53.101 0.000 . 216 23 23 ARG CB C 31.747 0.010 . 217 23 23 ARG CG C 27.093 0.046 . 218 23 23 ARG CD C 40.970 0.000 . 219 23 23 ARG N N 123.737 0.000 . 220 24 24 LYS H H 10.307 0.005 . 221 24 24 LYS HA H 4.358 0.011 . 222 24 24 LYS HB2 H 1.660 0.006 . 223 24 24 LYS HB3 H 1.708 0.002 . 224 24 24 LYS HG2 H 1.329 0.011 . 225 24 24 LYS HG3 H 1.384 0.005 . 226 24 24 LYS HD2 H 1.595 0.014 . 227 24 24 LYS HE2 H 2.903 0.010 . 228 24 24 LYS CA C 56.846 0.000 . 229 24 24 LYS CB C 34.843 0.000 . 230 24 24 LYS CG C 24.807 0.075 . 231 24 24 LYS CD C 29.189 0.000 . 232 24 24 LYS CE C 41.818 0.138 . 233 24 24 LYS N N 123.395 0.000 . 234 25 25 VAL H H 9.085 0.006 . 235 25 25 VAL HA H 4.035 0.003 . 236 25 25 VAL HB H 2.184 0.006 . 237 25 25 VAL HG1 H 0.692 0.005 . 238 25 25 VAL HG2 H 0.864 0.005 . 239 25 25 VAL CA C 61.022 0.076 . 240 25 25 VAL CB C 31.915 0.000 . 241 25 25 VAL CG1 C 20.798 0.324 . 242 25 25 VAL CG2 C 23.482 0.000 . 243 25 25 VAL N N 122.541 0.000 . 244 26 26 LEU H H 8.049 0.008 . 245 26 26 LEU HA H 4.419 0.013 . 246 26 26 LEU HB2 H 1.236 0.011 . 247 26 26 LEU HB3 H 1.688 0.013 . 248 26 26 LEU HG H 1.371 0.009 . 249 26 26 LEU HD1 H 0.863 0.007 . 250 26 26 LEU HD2 H 0.863 0.009 . 251 26 26 LEU CA C 52.522 0.000 . 252 26 26 LEU CB C 41.999 0.000 . 253 26 26 LEU CG C 26.768 0.120 . 254 26 26 LEU CD1 C 25.163 0.000 . 255 26 26 LEU CD2 C 24.022 0.000 . 256 26 26 LEU N N 124.579 0.000 . 257 27 27 GLY H H 6.567 0.011 . 258 27 27 GLY HA2 H 3.580 0.013 . 259 27 27 GLY HA3 H 4.092 0.016 . 260 27 27 GLY CA C 44.399 0.176 . 261 27 27 GLY N N 105.267 0.000 . 262 28 28 VAL H H 9.945 0.007 . 263 28 28 VAL HA H 4.379 0.009 . 264 28 28 VAL HB H 1.510 0.015 . 265 28 28 VAL HG1 H -0.235 0.010 . 266 28 28 VAL HG2 H 0.580 0.009 . 267 28 28 VAL CA C 62.905 0.000 . 268 28 28 VAL CB C 32.527 0.000 . 269 28 28 VAL CG1 C 20.530 0.000 . 270 28 28 VAL CG2 C 20.474 0.000 . 271 28 28 VAL N N 121.617 0.000 . 272 29 29 PHE H H 8.899 0.006 . 273 29 29 PHE HA H 5.093 0.006 . 274 29 29 PHE HB2 H 2.419 0.007 . 275 29 29 PHE HB3 H 3.227 0.020 . 276 29 29 PHE HD1 H 7.065 0.000 . 277 29 29 PHE HD2 H 7.065 0.000 . 278 29 29 PHE HE1 H 6.829 0.006 . 279 29 29 PHE HE2 H 6.829 0.006 . 280 29 29 PHE HZ H 6.997 0.012 . 281 29 29 PHE CA C 55.160 0.000 . 282 29 29 PHE CB C 40.356 0.000 . 283 29 29 PHE CD1 C 131.881 0.000 . 284 29 29 PHE CE1 C 130.287 0.000 . 285 29 29 PHE CZ C 129.032 0.000 . 286 29 29 PHE N N 126.651 0.000 . 287 30 30 GLN H H 9.091 0.015 . 288 30 30 GLN HA H 4.686 0.006 . 289 30 30 GLN HB2 H 2.034 0.004 . 290 30 30 GLN HB3 H 2.365 0.009 . 291 30 30 GLN HG2 H 2.490 0.017 . 292 30 30 GLN HG3 H 2.033 0.014 . 293 30 30 GLN HE21 H 7.510 0.002 . 294 30 30 GLN HE22 H 6.551 0.016 . 295 30 30 GLN CA C 54.448 0.000 . 296 30 30 GLN CB C 30.664 0.000 . 297 30 30 GLN CG C 33.654 0.000 . 298 30 30 GLN N N 124.823 0.000 . 299 30 30 GLN NE2 N 113.387 0.000 . 300 31 31 LEU H H 9.853 0.045 . 301 31 31 LEU HA H 5.115 0.002 . 302 31 31 LEU HB2 H 1.139 0.002 . 303 31 31 LEU HB3 H 2.081 0.008 . 304 31 31 LEU HG H 1.564 0.004 . 305 31 31 LEU HD1 H 0.588 0.001 . 306 31 31 LEU HD2 H 0.726 0.002 . 307 31 31 LEU CA C 53.383 0.000 . 308 31 31 LEU CB C 43.657 0.000 . 309 31 31 LEU CG C 27.059 0.000 . 310 31 31 LEU CD1 C 25.407 0.000 . 311 31 31 LEU CD2 C 23.509 0.000 . 312 31 31 LEU N N 130.821 0.000 . 313 32 32 ASN H H 9.435 0.005 . 314 32 32 ASN HA H 5.451 0.012 . 315 32 32 ASN HB2 H 2.367 0.010 . 316 32 32 ASN HB3 H 3.200 0.016 . 317 32 32 ASN HD21 H 6.517 0.006 . 318 32 32 ASN HD22 H 6.753 0.009 . 319 32 32 ASN CA C 51.092 0.000 . 320 32 32 ASN CB C 39.681 0.000 . 321 32 32 ASN N N 126.994 0.000 . 322 32 32 ASN ND2 N 109.873 0.000 . 323 33 33 ILE H H 9.225 0.002 . 324 33 33 ILE HA H 4.982 0.011 . 325 33 33 ILE HB H 1.956 0.012 . 326 33 33 ILE HG12 H 1.761 0.009 . 327 33 33 ILE HG13 H 1.722 0.009 . 328 33 33 ILE HG2 H 0.788 0.010 . 329 33 33 ILE HD1 H 0.693 0.013 . 330 33 33 ILE CA C 59.289 0.000 . 331 33 33 ILE CB C 39.444 0.000 . 332 33 33 ILE CG1 C 26.884 0.127 . 333 33 33 ILE CG2 C 17.344 0.000 . 334 33 33 ILE CD1 C 14.108 0.000 . 335 33 33 ILE N N 122.552 0.000 . 336 34 34 LYS H H 9.002 0.019 . 337 34 34 LYS HA H 4.566 0.002 . 338 34 34 LYS HB2 H 1.719 0.012 . 339 34 34 LYS HB3 H 1.922 0.002 . 340 34 34 LYS HG2 H 1.333 0.006 . 341 34 34 LYS HG3 H 1.378 0.007 . 342 34 34 LYS HD2 H 1.689 0.011 . 343 34 34 LYS HE2 H 2.904 0.013 . 344 34 34 LYS CA C 57.134 0.173 . 345 34 34 LYS CB C 32.086 0.000 . 346 34 34 LYS CG C 24.724 0.038 . 347 34 34 LYS CD C 29.442 0.000 . 348 34 34 LYS CE C 41.983 0.000 . 349 34 34 LYS N N 127.342 0.000 . 350 35 35 THR H H 8.647 0.005 . 351 35 35 THR HA H 4.898 0.008 . 352 35 35 THR HB H 4.685 0.020 . 353 35 35 THR HG2 H 1.249 0.014 . 354 35 35 THR CA C 59.822 0.000 . 355 35 35 THR CB C 70.784 0.000 . 356 35 35 THR CG2 C 21.557 0.000 . 357 35 35 THR N N 118.610 0.000 . 358 36 36 ALA H H 9.019 0.006 . 359 36 36 ALA HA H 4.223 0.004 . 360 36 36 ALA HB H 1.476 0.001 . 361 36 36 ALA CA C 54.578 0.000 . 362 36 36 ALA CB C 18.349 0.228 . 363 36 36 ALA N N 121.424 0.000 . 364 37 37 SER H H 8.061 0.018 . 365 37 37 SER HA H 4.617 0.010 . 366 37 37 SER HB2 H 3.777 0.002 . 367 37 37 SER HB3 H 3.889 0.006 . 368 37 37 SER CA C 57.341 0.000 . 369 37 37 SER CB C 63.932 0.000 . 370 37 37 SER N N 109.018 0.000 . 371 38 38 GLY H H 7.429 0.012 . 372 38 38 GLY HA2 H 3.874 0.006 . 373 38 38 GLY HA3 H 4.305 0.012 . 374 38 38 GLY CA C 44.842 0.000 . 375 38 38 GLY N N 110.559 0.000 . 376 39 39 VAL H H 8.479 0.009 . 377 39 39 VAL HA H 4.921 0.012 . 378 39 39 VAL HB H 1.879 0.003 . 379 39 39 VAL HG1 H 0.715 0.009 . 380 39 39 VAL HG2 H 0.855 0.012 . 381 39 39 VAL CA C 60.552 0.000 . 382 39 39 VAL CB C 33.654 0.000 . 383 39 39 VAL CG1 C 21.188 0.108 . 384 39 39 VAL CG2 C 21.232 0.000 . 385 39 39 VAL N N 122.388 0.000 . 386 40 40 GLU H H 9.351 0.009 . 387 40 40 GLU HA H 4.638 0.008 . 388 40 40 GLU HB2 H 2.035 0.014 . 389 40 40 GLU HB3 H 2.296 0.002 . 390 40 40 GLU HG2 H 2.289 0.008 . 391 40 40 GLU HG3 H 2.387 0.008 . 392 40 40 GLU CA C 54.964 0.000 . 393 40 40 GLU CB C 30.909 0.000 . 394 40 40 GLU CG C 35.728 0.000 . 395 40 40 GLU N N 128.105 0.000 . 396 41 41 GLN H H 8.469 0.005 . 397 41 41 GLN HA H 5.473 0.008 . 398 41 41 GLN HB2 H 1.673 0.005 . 399 41 41 GLN HB3 H 1.743 0.015 . 400 41 41 GLN HG2 H 2.409 0.015 . 401 41 41 GLN HG3 H 1.949 0.007 . 402 41 41 GLN HE21 H 7.566 0.018 . 403 41 41 GLN HE22 H 6.687 0.006 . 404 41 41 GLN CA C 56.153 0.000 . 405 41 41 GLN CB C 31.723 0.000 . 406 41 41 GLN CG C 34.985 0.000 . 407 41 41 GLN N N 123.209 0.000 . 408 41 41 GLN NE2 N 111.759 0.000 . 409 42 42 TRP H H 9.427 0.008 . 410 42 42 TRP HA H 4.816 0.012 . 411 42 42 TRP HB2 H 2.800 0.013 . 412 42 42 TRP HB3 H 3.001 0.009 . 413 42 42 TRP HD1 H 6.764 0.016 . 414 42 42 TRP HE1 H 10.402 0.021 . 415 42 42 TRP HE3 H 7.166 0.004 . 416 42 42 TRP HZ2 H 7.430 0.009 . 417 42 42 TRP HZ3 H 6.932 0.002 . 418 42 42 TRP HH2 H 7.174 0.005 . 419 42 42 TRP CA C 57.022 0.000 . 420 42 42 TRP CB C 33.186 0.000 . 421 42 42 TRP CD1 C 124.354 0.000 . 422 42 42 TRP CE3 C 119.661 0.000 . 423 42 42 TRP CZ2 C 114.438 0.000 . 424 42 42 TRP CZ3 C 121.459 0.000 . 425 42 42 TRP CH2 C 124.343 0.000 . 426 42 42 TRP N N 124.870 0.000 . 427 42 42 TRP NE1 N 128.993 0.000 . 428 43 43 ILE H H 9.751 0.008 . 429 43 43 ILE HA H 4.307 0.011 . 430 43 43 ILE HB H 1.820 0.004 . 431 43 43 ILE HG12 H 1.563 0.002 . 432 43 43 ILE HG13 H 1.569 0.018 . 433 43 43 ILE HG2 H 0.616 0.004 . 434 43 43 ILE HD1 H 0.659 0.003 . 435 43 43 ILE CA C 60.343 0.000 . 436 43 43 ILE CB C 40.222 0.000 . 437 43 43 ILE CG1 C 26.718 0.000 . 438 43 43 ILE CG2 C 18.269 0.000 . 439 43 43 ILE CD1 C 14.043 0.000 . 440 43 43 ILE N N 122.321 0.000 . 441 44 44 VAL H H 9.184 0.014 . 442 44 44 VAL HA H 4.360 0.019 . 443 44 44 VAL HB H 2.225 0.008 . 444 44 44 VAL HG1 H 0.686 0.011 . 445 44 44 VAL HG2 H 0.852 0.008 . 446 44 44 VAL CA C 61.540 0.000 . 447 44 44 VAL CB C 31.400 0.000 . 448 44 44 VAL CG1 C 20.270 0.000 . 449 44 44 VAL CG2 C 20.165 0.000 . 450 44 44 VAL N N 126.601 0.000 . 451 45 45 ASP H H 8.906 0.010 . 452 45 45 ASP HA H 4.805 0.010 . 453 45 45 ASP HB2 H 3.216 0.012 . 454 45 45 ASP HB3 H 2.215 0.000 . 455 45 45 ASP CA C 53.098 0.000 . 456 45 45 ASP CB C 41.069 0.000 . 457 45 45 ASP N N 126.401 0.000 . 458 46 46 LEU H H 8.608 0.005 . 459 46 46 LEU HA H 4.565 0.003 . 460 46 46 LEU HB2 H 2.082 0.008 . 461 46 46 LEU HB3 H 2.305 0.005 . 462 46 46 LEU HG H 1.716 0.014 . 463 46 46 LEU HD1 H 0.711 0.005 . 464 46 46 LEU HD2 H 0.736 0.070 . 465 46 46 LEU CA C 54.852 0.080 . 466 46 46 LEU CB C 40.521 0.000 . 467 46 46 LEU CG C 27.531 0.250 . 468 46 46 LEU CD1 C 25.994 0.000 . 469 46 46 LEU CD2 C 23.505 0.000 . 470 46 46 LEU N N 122.891 0.000 . 471 47 47 LYS H H 8.789 0.005 . 472 47 47 LYS HA H 4.264 0.002 . 473 47 47 LYS HB2 H 1.903 0.008 . 474 47 47 LYS HB3 H 2.029 0.003 . 475 47 47 LYS HG2 H 1.086 0.002 . 476 47 47 LYS HG3 H 1.150 0.005 . 477 47 47 LYS HD2 H 1.629 0.000 . 478 47 47 LYS HE2 H 2.811 0.002 . 479 47 47 LYS CA C 59.205 0.000 . 480 47 47 LYS CB C 31.849 0.145 . 481 47 47 LYS CG C 25.971 0.000 . 482 47 47 LYS CD C 28.965 0.000 . 483 47 47 LYS CE C 41.618 0.000 . 484 47 47 LYS N N 120.924 0.000 . 485 48 48 GLN H H 8.579 0.013 . 486 48 48 GLN HA H 4.171 0.008 . 487 48 48 GLN HB2 H 1.509 0.008 . 488 48 48 GLN HB3 H 2.127 0.002 . 489 48 48 GLN HG2 H 2.117 0.012 . 490 48 48 GLN HG3 H 2.431 0.008 . 491 48 48 GLN HE21 H 6.885 0.021 . 492 48 48 GLN HE22 H 7.650 0.012 . 493 48 48 GLN CA C 55.509 0.000 . 494 48 48 GLN CB C 30.445 0.000 . 495 48 48 GLN CG C 34.597 0.000 . 496 48 48 GLN N N 116.339 0.000 . 497 48 48 GLN NE2 N 112.210 0.000 . 498 49 49 LEU H H 7.481 0.004 . 499 49 49 LEU HA H 3.782 0.006 . 500 49 49 LEU HB2 H 2.265 0.001 . 501 49 49 LEU HB3 H 1.185 0.005 . 502 49 49 LEU HG H 1.314 0.000 . 503 49 49 LEU HD1 H 0.844 0.003 . 504 49 49 LEU HD2 H 0.833 0.017 . 505 49 49 LEU CA C 54.983 0.000 . 506 49 49 LEU CB C 36.465 0.000 . 507 49 49 LEU CG C 26.070 0.000 . 508 49 49 LEU CD1 C 22.167 0.000 . 509 49 49 LEU CD2 C 22.282 0.000 . 510 49 49 LEU N N 115.725 0.000 . 511 50 50 LYS H H 8.425 0.019 . 512 50 50 LYS HA H 4.666 0.004 . 513 50 50 LYS HB2 H 1.548 0.002 . 514 50 50 LYS HB3 H 1.852 0.003 . 515 50 50 LYS HG2 H 1.316 0.004 . 516 50 50 LYS HG3 H 1.238 0.002 . 517 50 50 LYS HD2 H 1.622 0.007 . 518 50 50 LYS HD3 H 1.712 0.000 . 519 50 50 LYS HE2 H 2.934 0.000 . 520 50 50 LYS HE3 H 2.946 0.002 . 521 50 50 LYS CA C 54.819 0.000 . 522 50 50 LYS CB C 36.896 0.000 . 523 50 50 LYS CG C 23.969 0.000 . 524 50 50 LYS CD C 28.865 0.000 . 525 50 50 LYS CE C 41.594 0.187 . 526 50 50 LYS N N 118.563 0.018 . 527 51 51 VAL H H 8.600 0.002 . 528 51 51 VAL HA H 5.271 0.007 . 529 51 51 VAL HB H 1.974 0.010 . 530 51 51 VAL HG1 H 0.827 0.010 . 531 51 51 VAL HG2 H 0.946 0.006 . 532 51 51 VAL CA C 60.367 0.000 . 533 51 51 VAL CB C 33.505 0.000 . 534 51 51 VAL CG1 C 21.581 0.149 . 535 51 51 VAL CG2 C 20.634 0.000 . 536 51 51 VAL N N 123.287 0.000 . 537 52 52 ASP H H 8.795 0.006 . 538 52 52 ASP HA H 5.243 0.000 . 539 52 52 ASP HB2 H 2.348 0.009 . 540 52 52 ASP HB3 H 2.535 0.008 . 541 52 52 ASP CA C 52.560 0.000 . 542 52 52 ASP CB C 45.841 0.000 . 543 52 52 ASP N N 124.580 0.000 . 544 53 53 GLN H H 8.601 0.007 . 545 53 53 GLN HA H 3.242 0.004 . 546 53 53 GLN HB2 H 0.785 0.005 . 547 53 53 GLN HB3 H 1.448 0.001 . 548 53 53 GLN HG2 H 1.331 0.009 . 549 53 53 GLN HG3 H 1.453 0.008 . 550 53 53 GLN HE21 H 7.122 0.016 . 551 53 53 GLN HE22 H 6.754 0.011 . 552 53 53 GLN CA C 56.617 0.000 . 553 53 53 GLN CB C 28.099 0.000 . 554 53 53 GLN CG C 33.347 0.000 . 555 53 53 GLN N N 123.610 0.072 . 556 53 53 GLN NE2 N 111.216 0.000 . 557 54 54 GLY H H 8.169 0.006 . 558 54 54 GLY HA2 H 3.446 0.010 . 559 54 54 GLY HA3 H 4.269 0.009 . 560 54 54 GLY CA C 43.646 0.000 . 561 54 54 GLY N N 113.581 0.000 . 562 55 55 VAL H H 7.836 0.006 . 563 55 55 VAL HA H 4.311 0.009 . 564 55 55 VAL HB H 1.669 0.005 . 565 55 55 VAL HG1 H 0.670 0.017 . 566 55 55 VAL HG2 H 0.653 0.000 . 567 55 55 VAL CA C 59.972 0.000 . 568 55 55 VAL CB C 33.647 0.000 . 569 55 55 VAL CG1 C 21.070 0.137 . 570 55 55 VAL CG2 C 20.555 0.000 . 571 55 55 VAL N N 115.850 0.000 . 572 56 56 PHE H H 9.084 0.008 . 573 56 56 PHE HA H 4.502 0.013 . 574 56 56 PHE HB2 H 2.608 0.005 . 575 56 56 PHE HB3 H 2.924 0.004 . 576 56 56 PHE HD1 H 6.886 0.003 . 577 56 56 PHE HD2 H 6.886 0.003 . 578 56 56 PHE HE1 H 7.329 0.014 . 579 56 56 PHE HE2 H 7.329 0.014 . 580 56 56 PHE HZ H 7.372 0.005 . 581 56 56 PHE CA C 56.722 0.000 . 582 56 56 PHE CB C 41.081 0.000 . 583 56 56 PHE CD1 C 131.382 0.000 . 584 56 56 PHE CE1 C 130.402 0.000 . 585 56 56 PHE CZ C 129.032 0.000 . 586 56 56 PHE N N 131.128 0.000 . 587 57 57 ALA H H 8.003 0.017 . 588 57 57 ALA HA H 3.932 0.002 . 589 57 57 ALA HB H 1.098 0.014 . 590 57 57 ALA CA C 54.282 0.000 . 591 57 57 ALA CB C 18.212 0.000 . 592 57 57 ALA N N 127.825 0.000 . 593 58 58 SER H H 6.696 0.007 . 594 58 58 SER HA H 4.701 0.001 . 595 58 58 SER HB2 H 3.765 0.013 . 596 58 58 SER HB3 H 3.634 0.012 . 597 58 58 SER CA C 54.834 0.000 . 598 58 58 SER CB C 62.241 0.000 . 599 58 58 SER N N 108.448 0.000 . 600 59 59 PRO HA H 4.230 0.013 . 601 59 59 PRO HB2 H 1.883 0.008 . 602 59 59 PRO HB3 H 2.037 0.016 . 603 59 59 PRO HG2 H 2.083 0.005 . 604 59 59 PRO HG3 H 1.900 0.002 . 605 59 59 PRO HD2 H 3.527 0.003 . 606 59 59 PRO HD3 H 3.735 0.000 . 607 59 59 PRO CA C 62.648 0.000 . 608 59 59 PRO CB C 31.618 0.000 . 609 59 59 PRO CG C 26.645 0.000 . 610 59 59 PRO CD C 49.194 0.000 . 611 60 60 ASP H H 8.582 0.004 . 612 60 60 ASP HA H 4.429 0.007 . 613 60 60 ASP HB2 H 2.074 0.010 . 614 60 60 ASP HB3 H 2.521 0.012 . 615 60 60 ASP CA C 57.280 0.000 . 616 60 60 ASP CB C 42.714 0.000 . 617 60 60 ASP N N 120.288 0.000 . 618 61 61 VAL H H 7.245 0.006 . 619 61 61 VAL HA H 4.629 0.006 . 620 61 61 VAL HB H 1.324 0.002 . 621 61 61 VAL HG1 H 0.695 0.003 . 622 61 61 VAL HG2 H 0.873 0.013 . 623 61 61 VAL CA C 60.179 0.000 . 624 61 61 VAL CB C 37.013 0.000 . 625 61 61 VAL CG1 C 23.191 0.000 . 626 61 61 VAL CG2 C 22.671 0.000 . 627 61 61 VAL N N 115.996 0.000 . 628 62 62 THR H H 8.708 0.007 . 629 62 62 THR HA H 5.174 0.012 . 630 62 62 THR HB H 3.902 0.005 . 631 62 62 THR HG2 H 1.055 0.007 . 632 62 62 THR CA C 61.850 0.000 . 633 62 62 THR CB C 69.664 0.000 . 634 62 62 THR CG2 C 20.769 0.000 . 635 62 62 THR N N 123.173 0.000 . 636 63 63 VAL H H 9.432 0.008 . 637 63 63 VAL HA H 4.816 0.009 . 638 63 63 VAL HB H 2.045 0.016 . 639 63 63 VAL HG1 H 0.778 0.010 . 640 63 63 VAL HG2 H 0.905 0.023 . 641 63 63 VAL CA C 60.274 0.000 . 642 63 63 VAL CB C 34.502 0.000 . 643 63 63 VAL CG1 C 21.302 0.000 . 644 63 63 VAL CG2 C 21.232 0.000 . 645 63 63 VAL N N 127.082 0.000 . 646 64 64 THR H H 8.856 0.008 . 647 64 64 THR HA H 5.630 0.002 . 648 64 64 THR HB H 4.035 0.004 . 649 64 64 THR HG2 H 1.209 0.008 . 650 64 64 THR CA C 61.643 0.000 . 651 64 64 THR CB C 69.741 0.000 . 652 64 64 THR CG2 C 20.994 0.000 . 653 64 64 THR N N 123.445 0.000 . 654 65 65 VAL H H 8.848 0.026 . 655 65 65 VAL HA H 4.751 0.007 . 656 65 65 VAL HB H 1.960 0.002 . 657 65 65 VAL HG1 H 0.880 0.005 . 658 65 65 VAL HG2 H 1.078 0.007 . 659 65 65 VAL CA C 59.422 0.000 . 660 65 65 VAL CB C 35.090 0.000 . 661 65 65 VAL CG1 C 19.219 0.000 . 662 65 65 VAL CG2 C 20.898 0.000 . 663 65 65 VAL N N 126.206 0.257 . 664 66 66 GLY H H 9.824 0.006 . 665 66 66 GLY HA2 H 4.124 0.013 . 666 66 66 GLY HA3 H 4.613 0.005 . 667 66 66 GLY CA C 44.882 0.000 . 668 66 66 GLY N N 115.596 0.000 . 669 67 67 LEU H H 8.420 0.009 . 670 67 67 LEU HA H 3.770 0.000 . 671 67 67 LEU HB2 H 1.326 0.012 . 672 67 67 LEU HB3 H 1.861 0.007 . 673 67 67 LEU HG H 1.480 0.003 . 674 67 67 LEU HD1 H 0.753 0.017 . 675 67 67 LEU HD2 H 0.960 0.033 . 676 67 67 LEU CA C 58.735 0.000 . 677 67 67 LEU CB C 42.055 0.027 . 678 67 67 LEU CG C 26.695 0.000 . 679 67 67 LEU CD1 C 23.317 0.000 . 680 67 67 LEU CD2 C 22.048 0.000 . 681 67 67 LEU N N 124.230 0.000 . 682 68 68 GLU H H 9.045 0.002 . 683 68 68 GLU HA H 3.829 0.009 . 684 68 68 GLU HB2 H 1.943 0.001 . 685 68 68 GLU HB3 H 2.022 0.000 . 686 68 68 GLU HG2 H 2.303 0.000 . 687 68 68 GLU HG3 H 2.244 0.010 . 688 68 68 GLU CA C 59.968 0.112 . 689 68 68 GLU CB C 28.186 0.000 . 690 68 68 GLU CG C 36.043 0.000 . 691 68 68 GLU N N 116.131 0.000 . 692 69 69 ASP H H 7.527 0.008 . 693 69 69 ASP HA H 4.500 0.013 . 694 69 69 ASP HB2 H 2.083 0.017 . 695 69 69 ASP HB3 H 2.573 0.012 . 696 69 69 ASP CA C 56.770 0.000 . 697 69 69 ASP CB C 40.071 0.000 . 698 69 69 ASP N N 119.388 0.000 . 699 70 70 MET H H 8.215 0.016 . 700 70 70 MET HA H 3.832 0.007 . 701 70 70 MET HB2 H 2.296 0.019 . 702 70 70 MET HG2 H 2.427 0.010 . 703 70 70 MET HG3 H 2.486 0.012 . 704 70 70 MET HE H 1.799 0.010 . 705 70 70 MET CA C 59.759 0.000 . 706 70 70 MET CB C 32.548 0.000 . 707 70 70 MET CG C 31.992 0.000 . 708 70 70 MET CE C 18.055 0.000 . 709 70 70 MET N N 119.203 0.000 . 710 71 71 LEU H H 8.442 0.012 . 711 71 71 LEU HA H 3.929 0.003 . 712 71 71 LEU HB2 H 1.434 0.006 . 713 71 71 LEU HB3 H 1.844 0.004 . 714 71 71 LEU HG H 1.665 0.005 . 715 71 71 LEU HD1 H 0.771 0.005 . 716 71 71 LEU HD2 H 0.824 0.008 . 717 71 71 LEU CA C 57.450 0.000 . 718 71 71 LEU CB C 40.406 0.000 . 719 71 71 LEU CG C 26.692 0.000 . 720 71 71 LEU CD1 C 22.418 0.000 . 721 71 71 LEU CD2 C 25.070 0.000 . 722 71 71 LEU N N 118.463 0.099 . 723 72 72 ALA H H 7.745 0.004 . 724 72 72 ALA HA H 4.153 0.010 . 725 72 72 ALA HB H 1.467 0.008 . 726 72 72 ALA CA C 54.722 0.000 . 727 72 72 ALA CB C 18.469 0.000 . 728 72 72 ALA N N 124.530 0.000 . 729 73 73 ILE H H 8.093 0.016 . 730 73 73 ILE HA H 4.500 0.001 . 731 73 73 ILE HB H 1.767 0.005 . 732 73 73 ILE HG12 H 1.809 0.003 . 733 73 73 ILE HG13 H 0.678 0.012 . 734 73 73 ILE HG2 H 0.789 0.006 . 735 73 73 ILE HD1 H 0.560 0.001 . 736 73 73 ILE CA C 63.527 0.000 . 737 73 73 ILE CB C 37.715 0.000 . 738 73 73 ILE CG1 C 28.033 0.000 . 739 73 73 ILE CG2 C 17.244 0.000 . 740 73 73 ILE CD1 C 13.640 0.000 . 741 73 73 ILE N N 119.803 0.000 . 742 74 74 SER H H 8.406 0.003 . 743 74 74 SER HA H 4.026 0.008 . 744 74 74 SER HB2 H 3.843 0.007 . 745 74 74 SER CA C 61.068 0.000 . 746 74 74 SER CB C 62.790 0.000 . 747 74 74 SER N N 115.809 0.000 . 748 75 75 GLY H H 8.129 0.005 . 749 75 75 GLY HA2 H 3.762 0.002 . 750 75 75 GLY HA3 H 4.163 0.002 . 751 75 75 GLY CA C 44.744 0.000 . 752 75 75 GLY N N 105.850 0.000 . 753 76 76 LYS H H 7.675 0.010 . 754 76 76 LYS HA H 4.027 0.009 . 755 76 76 LYS HB2 H 1.935 0.005 . 756 76 76 LYS HB3 H 2.065 0.004 . 757 76 76 LYS HG2 H 1.269 0.007 . 758 76 76 LYS HG3 H 1.167 0.001 . 759 76 76 LYS HD2 H 1.687 0.012 . 760 76 76 LYS HE2 H 2.869 0.006 . 761 76 76 LYS HE3 H 2.872 0.003 . 762 76 76 LYS CA C 57.472 0.000 . 763 76 76 LYS CB C 28.910 0.000 . 764 76 76 LYS CG C 24.832 0.000 . 765 76 76 LYS CD C 28.954 0.000 . 766 76 76 LYS CE C 41.702 0.000 . 767 76 76 LYS N N 112.345 0.000 . 768 77 77 THR H H 8.487 0.002 . 769 77 77 THR HA H 4.396 0.007 . 770 77 77 THR HB H 4.344 0.002 . 771 77 77 THR HG2 H 1.100 0.001 . 772 77 77 THR CA C 62.022 0.000 . 773 77 77 THR CB C 68.458 0.000 . 774 77 77 THR CG2 C 21.542 0.000 . 775 77 77 THR N N 109.020 0.000 . 776 78 78 LEU H H 6.950 0.010 . 777 78 78 LEU HA H 4.714 0.002 . 778 78 78 LEU HB2 H 1.312 0.011 . 779 78 78 LEU HB3 H 1.326 0.004 . 780 78 78 LEU HG H 1.479 0.008 . 781 78 78 LEU HD1 H 0.880 0.012 . 782 78 78 LEU HD2 H 0.787 0.014 . 783 78 78 LEU CA C 53.303 0.000 . 784 78 78 LEU CB C 45.739 0.000 . 785 78 78 LEU CG C 26.465 0.000 . 786 78 78 LEU CD1 C 22.715 0.000 . 787 78 78 LEU CD2 C 25.903 0.082 . 788 78 78 LEU N N 124.242 0.000 . 789 79 79 THR H H 8.762 0.017 . 790 79 79 THR HA H 4.494 0.007 . 791 79 79 THR HB H 4.523 0.021 . 792 79 79 THR HG2 H 1.167 0.010 . 793 79 79 THR CA C 60.022 0.000 . 794 79 79 THR CB C 70.443 0.000 . 795 79 79 THR CG2 C 21.744 0.000 . 796 79 79 THR N N 116.344 0.000 . 797 80 80 VAL H H 9.098 0.010 . 798 80 80 VAL HA H 3.362 0.012 . 799 80 80 VAL HB H 1.975 0.010 . 800 80 80 VAL HG1 H 0.810 0.013 . 801 80 80 VAL HG2 H 0.973 0.016 . 802 80 80 VAL CA C 66.652 0.000 . 803 80 80 VAL CB C 31.070 0.000 . 804 80 80 VAL CG1 C 21.302 0.000 . 805 80 80 VAL CG2 C 23.275 0.000 . 806 80 80 VAL N N 121.535 0.000 . 807 81 81 GLY H H 8.536 0.026 . 808 81 81 GLY HA2 H 3.687 0.005 . 809 81 81 GLY HA3 H 3.845 0.000 . 810 81 81 GLY CA C 46.924 0.000 . 811 81 81 GLY N N 105.142 0.000 . 812 82 82 ASP H H 7.830 0.011 . 813 82 82 ASP HA H 4.455 0.014 . 814 82 82 ASP HB2 H 2.449 0.009 . 815 82 82 ASP HB3 H 2.690 0.007 . 816 82 82 ASP CA C 56.705 0.000 . 817 82 82 ASP CB C 39.501 0.000 . 818 82 82 ASP N N 122.009 0.000 . 819 83 83 ALA H H 8.391 0.013 . 820 83 83 ALA HA H 3.773 0.004 . 821 83 83 ALA HB H 1.347 0.006 . 822 83 83 ALA CA C 55.137 0.000 . 823 83 83 ALA CB C 17.398 0.000 . 824 83 83 ALA N N 122.109 0.000 . 825 84 84 LEU H H 8.434 0.007 . 826 84 84 LEU HA H 4.151 0.010 . 827 84 84 LEU HB2 H 1.584 0.012 . 828 84 84 LEU HB3 H 1.859 0.001 . 829 84 84 LEU HG H 1.459 0.000 . 830 84 84 LEU HD1 H 0.827 0.007 . 831 84 84 LEU HD2 H 0.853 0.017 . 832 84 84 LEU CA C 57.823 0.208 . 833 84 84 LEU CB C 41.848 0.000 . 834 84 84 LEU CG C 25.840 0.000 . 835 84 84 LEU CD1 C 23.689 0.000 . 836 84 84 LEU CD2 C 24.022 0.000 . 837 84 84 LEU N N 118.253 0.000 . 838 85 85 LYS H H 7.919 0.016 . 839 85 85 LYS HA H 4.031 0.001 . 840 85 85 LYS HB2 H 1.980 0.015 . 841 85 85 LYS HB3 H 2.023 0.012 . 842 85 85 LYS HG2 H 1.452 0.013 . 843 85 85 LYS HD2 H 1.689 0.011 . 844 85 85 LYS HE2 H 2.935 0.007 . 845 85 85 LYS CA C 58.887 0.000 . 846 85 85 LYS CB C 32.167 0.000 . 847 85 85 LYS CG C 24.985 0.000 . 848 85 85 LYS CD C 28.702 0.000 . 849 85 85 LYS CE C 41.702 0.000 . 850 85 85 LYS N N 121.160 0.000 . 851 86 86 GLN H H 8.063 0.006 . 852 86 86 GLN HA H 4.262 0.008 . 853 86 86 GLN HB2 H 1.800 0.006 . 854 86 86 GLN HB3 H 2.309 0.013 . 855 86 86 GLN HG2 H 2.366 0.023 . 856 86 86 GLN HG3 H 2.593 0.003 . 857 86 86 GLN HE21 H 7.228 0.005 . 858 86 86 GLN HE22 H 6.574 0.008 . 859 86 86 GLN CA C 55.520 0.000 . 860 86 86 GLN CB C 29.195 0.000 . 861 86 86 GLN CG C 33.735 0.000 . 862 86 86 GLN N N 114.251 0.000 . 863 86 86 GLN NE2 N 108.482 0.029 . 864 87 87 GLY H H 7.767 0.004 . 865 87 87 GLY HA2 H 3.957 0.016 . 866 87 87 GLY HA3 H 4.074 0.014 . 867 87 87 GLY CA C 45.762 0.000 . 868 87 87 GLY N N 107.324 0.000 . 869 88 88 LYS H H 8.167 0.003 . 870 88 88 LYS HA H 4.174 0.008 . 871 88 88 LYS HB2 H 1.564 0.007 . 872 88 88 LYS HB3 H 1.840 0.002 . 873 88 88 LYS HG2 H 1.456 0.005 . 874 88 88 LYS HG3 H 1.302 0.006 . 875 88 88 LYS HD2 H 1.682 0.012 . 876 88 88 LYS HE2 H 2.943 0.002 . 877 88 88 LYS HE3 H 2.943 0.006 . 878 88 88 LYS CA C 57.165 0.000 . 879 88 88 LYS CB C 33.671 0.000 . 880 88 88 LYS CG C 25.840 0.000 . 881 88 88 LYS CD C 28.702 0.000 . 882 88 88 LYS CE C 41.702 0.000 . 883 88 88 LYS N N 116.397 0.000 . 884 89 89 ILE H H 7.060 0.001 . 885 89 89 ILE HA H 4.434 0.015 . 886 89 89 ILE HB H 1.405 0.009 . 887 89 89 ILE HG12 H 1.302 0.015 . 888 89 89 ILE HG13 H 1.357 0.012 . 889 89 89 ILE HG2 H 0.708 0.010 . 890 89 89 ILE HD1 H 0.729 0.004 . 891 89 89 ILE CA C 59.798 0.000 . 892 89 89 ILE CB C 41.000 0.000 . 893 89 89 ILE CG1 C 27.055 0.137 . 894 89 89 ILE CG2 C 18.187 0.000 . 895 89 89 ILE CD1 C 14.210 0.000 . 896 89 89 ILE N N 115.503 0.000 . 897 90 90 GLU H H 8.612 0.001 . 898 90 90 GLU HA H 4.537 0.007 . 899 90 90 GLU HB2 H 1.892 0.001 . 900 90 90 GLU HB3 H 2.008 0.012 . 901 90 90 GLU HG2 H 2.161 0.010 . 902 90 90 GLU HG3 H 2.104 0.000 . 903 90 90 GLU CA C 55.011 0.000 . 904 90 90 GLU CB C 31.444 0.000 . 905 90 90 GLU CG C 35.840 0.000 . 906 90 90 GLU N N 126.770 0.000 . 907 91 91 LEU H H 8.777 0.011 . 908 91 91 LEU HA H 5.422 0.007 . 909 91 91 LEU HB2 H 1.402 0.004 . 910 91 91 LEU HB3 H 1.537 0.012 . 911 91 91 LEU HG H 1.480 0.011 . 912 91 91 LEU HD1 H 0.771 0.001 . 913 91 91 LEU HD2 H 0.833 0.009 . 914 91 91 LEU CA C 53.415 0.000 . 915 91 91 LEU CB C 45.609 0.000 . 916 91 91 LEU CG C 26.776 0.048 . 917 91 91 LEU CD1 C 25.794 0.000 . 918 91 91 LEU CD2 C 24.022 0.000 . 919 91 91 LEU N N 126.359 0.000 . 920 92 92 SER H H 8.741 0.012 . 921 92 92 SER HA H 4.693 0.003 . 922 92 92 SER HB2 H 3.762 0.002 . 923 92 92 SER HB3 H 3.828 0.002 . 924 92 92 SER CA C 56.900 0.000 . 925 92 92 SER CB C 65.366 0.000 . 926 92 92 SER N N 116.614 0.000 . 927 93 93 GLY H H 8.737 0.000 . 928 93 93 GLY HA2 H 3.604 0.010 . 929 93 93 GLY HA3 H 4.681 0.007 . 930 93 93 GLY CA C 44.340 0.000 . 931 93 93 GLY N N 110.414 0.000 . 932 94 94 ASP H H 8.162 0.009 . 933 94 94 ASP HA H 4.428 0.001 . 934 94 94 ASP HB2 H 2.617 0.016 . 935 94 94 ASP HB3 H 2.664 0.004 . 936 94 94 ASP CA C 54.567 0.000 . 937 94 94 ASP CB C 41.322 0.000 . 938 94 94 ASP N N 122.804 0.000 . 939 95 95 ALA H H 8.627 0.007 . 940 95 95 ALA HA H 3.939 0.003 . 941 95 95 ALA HB H 1.456 0.016 . 942 95 95 ALA CA C 54.763 0.000 . 943 95 95 ALA CB C 18.571 0.000 . 944 95 95 ALA N N 130.027 0.000 . 945 96 96 ASP H H 8.194 0.013 . 946 96 96 ASP HA H 4.456 0.004 . 947 96 96 ASP HB2 H 2.662 0.016 . 948 96 96 ASP HB3 H 2.796 0.008 . 949 96 96 ASP CA C 56.981 0.000 . 950 96 96 ASP CB C 40.444 0.000 . 951 96 96 ASP N N 119.433 0.000 . 952 97 97 LEU H H 8.066 0.002 . 953 97 97 LEU HA H 4.069 0.006 . 954 97 97 LEU HB2 H 1.393 0.010 . 955 97 97 LEU HB3 H 1.545 0.014 . 956 97 97 LEU HG H 1.614 0.016 . 957 97 97 LEU HD1 H 0.741 0.007 . 958 97 97 LEU HD2 H 0.877 0.003 . 959 97 97 LEU CA C 57.233 0.145 . 960 97 97 LEU CB C 41.861 0.000 . 961 97 97 LEU CG C 26.896 0.000 . 962 97 97 LEU CD1 C 25.166 0.000 . 963 97 97 LEU CD2 C 24.709 0.000 . 964 97 97 LEU N N 122.309 0.000 . 965 98 98 ALA H H 7.877 0.005 . 966 98 98 ALA HA H 4.001 0.006 . 967 98 98 ALA HB H 1.442 0.010 . 968 98 98 ALA CA C 55.060 0.000 . 969 98 98 ALA CB C 18.415 0.000 . 970 98 98 ALA N N 118.960 0.000 . 971 99 99 ALA H H 7.796 0.010 . 972 99 99 ALA HA H 4.020 0.000 . 973 99 99 ALA HB H 1.537 0.008 . 974 99 99 ALA CA C 54.822 0.000 . 975 99 99 ALA CB C 17.636 0.000 . 976 99 99 ALA N N 118.853 0.000 . 977 100 100 LYS H H 7.941 0.007 . 978 100 100 LYS HA H 4.043 0.005 . 979 100 100 LYS HB2 H 1.774 0.015 . 980 100 100 LYS HB3 H 1.988 0.006 . 981 100 100 LYS HG2 H 1.511 0.005 . 982 100 100 LYS HD2 H 1.681 0.017 . 983 100 100 LYS HE2 H 2.942 0.007 . 984 100 100 LYS HE3 H 2.961 0.000 . 985 100 100 LYS CA C 58.760 0.000 . 986 100 100 LYS CB C 32.243 0.000 . 987 100 100 LYS CG C 24.832 0.000 . 988 100 100 LYS CD C 28.702 0.000 . 989 100 100 LYS CE C 41.702 0.000 . 990 100 100 LYS N N 118.723 0.000 . 991 101 101 LEU H H 8.049 0.007 . 992 101 101 LEU HA H 3.949 0.009 . 993 101 101 LEU HB2 H 1.280 0.010 . 994 101 101 LEU HB3 H 1.875 0.001 . 995 101 101 LEU HG H 1.291 0.000 . 996 101 101 LEU HD1 H 0.484 0.001 . 997 101 101 LEU HD2 H 0.106 0.012 . 998 101 101 LEU CA C 57.218 0.000 . 999 101 101 LEU CB C 40.191 0.000 . 1000 101 101 LEU CG C 26.289 0.000 . 1001 101 101 LEU CD1 C 22.409 0.000 . 1002 101 101 LEU CD2 C 25.292 0.000 . 1003 101 101 LEU N N 119.153 0.000 . 1004 102 102 ALA H H 8.222 0.010 . 1005 102 102 ALA HA H 3.743 0.009 . 1006 102 102 ALA HB H 1.411 0.007 . 1007 102 102 ALA CA C 55.414 0.000 . 1008 102 102 ALA CB C 17.244 0.000 . 1009 102 102 ALA N N 119.696 0.000 . 1010 103 103 GLU H H 7.520 0.003 . 1011 103 103 GLU HA H 3.997 0.006 . 1012 103 103 GLU HB2 H 2.150 0.005 . 1013 103 103 GLU HB3 H 2.111 0.014 . 1014 103 103 GLU HG2 H 2.405 0.006 . 1015 103 103 GLU HG3 H 2.413 0.006 . 1016 103 103 GLU CA C 58.810 0.000 . 1017 103 103 GLU CB C 29.667 0.000 . 1018 103 103 GLU CG C 35.993 0.000 . 1019 103 103 GLU N N 115.410 0.000 . 1020 104 104 VAL H H 7.587 0.020 . 1021 104 104 VAL HA H 3.927 0.040 . 1022 104 104 VAL HB H 2.254 0.014 . 1023 104 104 VAL HG1 H 0.989 0.012 . 1024 104 104 VAL HG2 H 0.870 0.012 . 1025 104 104 VAL CA C 64.642 0.000 . 1026 104 104 VAL CB C 31.545 0.000 . 1027 104 104 VAL CG1 C 21.302 0.000 . 1028 104 104 VAL CG2 C 21.232 0.000 . 1029 104 104 VAL N N 115.855 0.000 . 1030 105 105 ILE H H 7.805 0.015 . 1031 105 105 ILE HA H 4.225 0.007 . 1032 105 105 ILE HB H 1.824 0.006 . 1033 105 105 ILE HG12 H 1.083 0.011 . 1034 105 105 ILE HG13 H 1.073 0.005 . 1035 105 105 ILE HG2 H 0.444 0.005 . 1036 105 105 ILE HD1 H -0.530 0.007 . 1037 105 105 ILE CA C 62.292 0.000 . 1038 105 105 ILE CB C 29.922 0.000 . 1039 105 105 ILE CG1 C 27.572 0.000 . 1040 105 105 ILE CG2 C 18.138 0.000 . 1041 105 105 ILE CD1 C 13.332 0.000 . 1042 105 105 ILE N N 122.590 0.000 . 1043 106 106 HIS H H 8.137 0.017 . 1044 106 106 HIS HA H 4.549 0.005 . 1045 106 106 HIS HB2 H 3.009 0.006 . 1046 106 106 HIS HD2 H 7.162 0.009 . 1047 106 106 HIS HE1 H 8.065 0.000 . 1048 106 106 HIS CA C 59.922 0.000 . 1049 106 106 HIS CB C 28.622 0.000 . 1050 106 106 HIS CD2 C 119.762 0.000 . 1051 106 106 HIS N N 119.610 0.000 . stop_ save_