data_18181 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of GspC-HR of typeII secretion system ; _BMRB_accession_number 18181 _BMRB_flat_file_name bmr18181.str _Entry_type original _Submission_date 2012-01-05 _Accession_date 2012-01-05 _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 Gu Shuang . . 2 Kelly Geoff . . 3 Pickersgill Richard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 398 "13C chemical shifts" 260 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-10 update BMRB 'update entry citation' 2012-03-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of homology region (HR) domain of type II secretion system.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22253442 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gu Shuang . . 2 Kelly Geoff . . 3 Wang Xiaohui . . 4 Frenkiel Tom . . 5 Shevchik Vladimir E. . 6 Pickersgill Richard W. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9072 _Page_last 9080 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GspC-HR of typeII secretion system' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GspC-HR of typeII secretion system' $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 11138.382 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSHMLEMAGALDASQMSNLP PSTLNLSLTGVMAGDDDSRS IAIISKDNEQFSRGVNEEVP GYNAKIVSIRPDRVVLQYQG RYEVLGLYSQEDSGSDGVPG AQVR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 70 GLY 2 71 SER 3 72 HIS 4 73 MET 5 74 LEU 6 75 GLU 7 76 MET 8 77 ALA 9 78 GLY 10 79 ALA 11 80 LEU 12 81 ASP 13 82 ALA 14 83 SER 15 84 GLN 16 85 MET 17 86 SER 18 87 ASN 19 88 LEU 20 89 PRO 21 90 PRO 22 91 SER 23 92 THR 24 93 LEU 25 94 ASN 26 95 LEU 27 96 SER 28 97 LEU 29 98 THR 30 99 GLY 31 100 VAL 32 101 MET 33 102 ALA 34 103 GLY 35 104 ASP 36 105 ASP 37 106 ASP 38 107 SER 39 108 ARG 40 109 SER 41 110 ILE 42 111 ALA 43 112 ILE 44 113 ILE 45 114 SER 46 115 LYS 47 116 ASP 48 117 ASN 49 118 GLU 50 119 GLN 51 120 PHE 52 121 SER 53 122 ARG 54 123 GLY 55 124 VAL 56 125 ASN 57 126 GLU 58 127 GLU 59 128 VAL 60 129 PRO 61 130 GLY 62 131 TYR 63 132 ASN 64 133 ALA 65 134 LYS 66 135 ILE 67 136 VAL 68 137 SER 69 138 ILE 70 139 ARG 71 140 PRO 72 141 ASP 73 142 ARG 74 143 VAL 75 144 VAL 76 145 LEU 77 146 GLN 78 147 TYR 79 148 GLN 80 149 GLY 81 150 ARG 82 151 TYR 83 152 GLU 84 153 VAL 85 154 LEU 86 155 GLY 87 156 LEU 88 157 TYR 89 158 SER 90 159 GLN 91 160 GLU 92 161 ASP 93 162 SER 94 163 GLY 95 164 SER 96 165 ASP 97 166 GLY 98 167 VAL 99 168 PRO 100 169 GLY 101 170 ALA 102 171 GLN 103 172 VAL 104 173 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LNV "Solution Structure Of Gspc-Hr Of Typeii Secretion System" 100.00 104 100.00 100.00 2.90e-67 EMBL CAA46369 "outC [Dickeya chrysanthemi]" 92.31 272 100.00 100.00 1.34e-58 GB ADM99377 "General secretion pathway protein C [Dickeya dadantii 3937]" 92.31 272 100.00 100.00 1.34e-58 REF WP_013318811 "type II secretion system protein GspC [Dickeya dadantii]" 92.31 272 100.00 100.00 1.34e-58 REF WP_038923436 "type II secretion system protein GspC [Dickeya dadantii]" 92.31 272 97.92 97.92 5.81e-57 SP Q01564 "RecName: Full=Type II secretion system protein C; Short=T2SS protein C; AltName: Full=General secretion pathway protein C; AltN" 92.31 272 100.00 100.00 1.34e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Dickeya dadantii' 204038 Bacteria . Dickeya dadantii 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 . pET14b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.5mM 15N 13C OutC-HRF3 20mM Tis pH7.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 13C; U-100% 15N]' Tis 20 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'MRC NMR centre UK' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'MRC NMR centre UK' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'MRC NMR centre UK' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_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_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 20mM Tris pH7.0 ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.0 . pH pressure 1 . atm temperature 288 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HNHA' '3D HNCO' '2D 1H-13C HSQC' '3D HBHA(CO)NH' '3D 1H-13C NOESY aliphatic' 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 'GspC-HR of typeII secretion system' _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 91 22 SER H H 8.64 0.0000 . 2 91 22 SER HA H 4.17 0.0006 . 3 91 22 SER HB2 H 3.54 0.0008 . 4 91 22 SER HB3 H 3.48 0.0007 . 5 91 22 SER C C 177.02 0.0007 . 6 91 22 SER CA C 58.48 0.0002 . 7 91 22 SER CB C 64.42 0.0006 . 8 91 22 SER N N 115.32 0.0479 . 9 92 23 THR H H 8.89 0.0009 . 10 92 23 THR HA H 4.46 0.0000 . 11 92 23 THR HB H 4.46 0.0005 . 12 92 23 THR HG2 H 1.18 0.0000 . 13 92 23 THR C C 174.81 0.0002 . 14 92 23 THR CA C 61.26 0.0008 . 15 92 23 THR CB C 68.78 0.0005 . 16 92 23 THR CG2 C 21.65 0.0008 . 17 92 23 THR N N 118.30 0.0006 . 18 93 24 LEU H H 7.68 0.0002 . 19 93 24 LEU HA H 4.14 0.0004 . 20 93 24 LEU C C 177.33 0.0001 . 21 93 24 LEU CA C 54.82 0.0005 . 22 93 24 LEU CB C 41.64 0.0008 . 23 93 24 LEU N N 122.25 0.0008 . 24 94 25 ASN H H 7.92 0.0002 . 25 94 25 ASN HA H 4.84 0.0000 . 26 94 25 ASN HB2 H 3.03 0.0001 . 27 94 25 ASN HB3 H 2.74 0.0009 . 28 94 25 ASN HD21 H 7.64 0.0000 . 29 94 25 ASN HD22 H 7.02 0.0000 . 30 94 25 ASN C C 173.79 0.0006 . 31 94 25 ASN CA C 52.74 0.0006 . 32 94 25 ASN CB C 36.29 0.0003 . 33 94 25 ASN N N 120.26 0.0004 . 34 94 25 ASN ND2 N 112.28 0.0000 . 35 95 26 LEU H H 7.99 0.0004 . 36 95 26 LEU HA H 4.84 0.0007 . 37 95 26 LEU HB2 H 1.48 0.0008 . 38 95 26 LEU HB3 H 1.34 0.0000 . 39 95 26 LEU HG H 0.61 0.0182 . 40 95 26 LEU HD1 H 0.96 0.0000 . 41 95 26 LEU HD2 H 0.68 0.0000 . 42 95 26 LEU HD2 H 0.68 0.0160 . 43 95 26 LEU HD2 H 0.68 0.0000 . 44 95 26 LEU C C 175.48 0.0002 . 45 95 26 LEU CA C 53.36 0.0009 . 46 95 26 LEU CB C 46.83 0.0001 . 47 95 26 LEU CG C 26.34 0.0001 . 48 95 26 LEU CD1 C 24.58 0.0085 . 49 95 26 LEU CD2 C 24.58 0.0005 . 50 95 26 LEU N N 121.25 0.0003 . 51 96 27 SER H H 8.43 0.0000 . 52 96 27 SER HA H 4.87 0.0031 . 53 96 27 SER HB2 H 3.64 0.0009 . 54 96 27 SER HB3 H 3.60 0.0006 . 55 96 27 SER C C 172.59 0.0247 . 56 96 27 SER CA C 56.77 0.0058 . 57 96 27 SER CB C 65.63 0.0002 . 58 96 27 SER N N 112.07 0.0012 . 59 97 28 LEU H H 9.44 0.0001 . 60 97 28 LEU HA H 4.78 0.0024 . 61 97 28 LEU HB2 H 2.09 0.0040 . 62 97 28 LEU HB3 H 2.09 0.0010 . 63 97 28 LEU HG H 1.25 0.0080 . 64 97 28 LEU HD1 H 1.63 0.0010 . 65 97 28 LEU HD1 H 1.63 0.0000 . 66 97 28 LEU HD1 H 1.63 0.0030 . 67 97 28 LEU HD2 H 0.66 0.0020 . 68 97 28 LEU HD2 H 0.66 0.0000 . 69 97 28 LEU C C 174.58 0.0008 . 70 97 28 LEU CA C 54.07 0.0006 . 71 97 28 LEU CB C 42.73 0.0003 . 72 97 28 LEU CG C 27.51 0.0002 . 73 97 28 LEU CD1 C 26.04 0.0009 . 74 97 28 LEU CD2 C 26.04 0.0029 . 75 97 28 LEU N N 128.21 0.0002 . 76 98 29 THR H H 8.93 0.0004 . 77 98 29 THR HA H 4.42 0.0001 . 78 98 29 THR HB H 4.07 0.0002 . 79 98 29 THR HG2 H 1.05 0.0030 . 80 98 29 THR HG2 H 1.05 0.0000 . 81 98 29 THR HG2 H 1.05 0.0010 . 82 98 29 THR C C 175.36 0.0050 . 83 98 29 THR CA C 63.01 0.0003 . 84 98 29 THR CB C 69.37 0.0000 . 85 98 29 THR CG2 C 21.95 0.0001 . 86 98 29 THR N N 121.58 0.0000 . 87 99 30 GLY H H 7.80 0.0002 . 88 99 30 GLY HA2 H 3.90 0.0007 . 89 99 30 GLY HA3 H 4.13 0.0006 . 90 99 30 GLY CA C 45.63 0.0009 . 91 99 30 GLY N N 108.44 0.0002 . 92 100 31 VAL H H 8.39 0.0002 . 93 100 31 VAL HA H 4.68 0.0002 . 94 100 31 VAL HB H 1.82 0.0005 . 95 100 31 VAL HG1 H 0.89 0.0000 . 96 100 31 VAL HG2 H 0.62 0.0000 . 97 100 31 VAL HG2 H 0.62 0.0060 . 98 100 31 VAL HG2 H 0.62 0.0040 . 99 100 31 VAL C C 175.42 0.0001 . 100 100 31 VAL CA C 62.01 0.0005 . 101 100 31 VAL CB C 36.41 0.0001 . 102 100 31 VAL CG1 C 21.36 0.0085 . 103 100 31 VAL CG2 C 21.36 0.0035 . 104 100 31 VAL N N 119.03 0.0001 . 105 101 32 MET H H 9.320 0.001 . 106 101 32 MET HA H 4.68 0.0002 . 107 101 32 MET HB2 H 2.04 0.0107 . 108 101 32 MET HB3 H 1.94 0.0000 . 109 101 32 MET HG2 H 2.43 0.0000 . 110 101 32 MET HG3 H 2.43 0.0000 . 111 101 32 MET C C 174.73 0.0001 . 112 101 32 MET CA C 54.03 0.0005 . 113 101 32 MET CB C 33.16 0.0059 . 114 101 32 MET CG C 31.31 0.0007 . 115 101 32 MET N N 126.99 0.0078 . 116 102 33 ALA H H 8.74 0.0001 . 117 102 33 ALA HA H 4.32 0.0046 . 118 102 33 ALA HB H 1.31 0.0000 . 119 102 33 ALA HB H 1.31 0.0250 . 120 102 33 ALA C C 177.65 0.0006 . 121 102 33 ALA CA C 52.37 0.0013 . 122 102 33 ALA CB C 19.28 0.0006 . 123 102 33 ALA N N 128.08 0.0006 . 124 103 34 GLY H H 8.57 0.0003 . 125 103 34 GLY HA2 H 3.51 0.0023 . 126 103 34 GLY HA3 H 4.21 0.0004 . 127 103 34 GLY C C 173.81 0.0006 . 128 103 34 GLY CA C 44.01 0.0008 . 129 103 34 GLY N N 109.95 0.0003 . 130 104 35 ASP H H 8.66 0.0009 . 131 104 35 ASP HA H 4.37 0.0003 . 132 104 35 ASP HB2 H 2.67 0.0003 . 133 104 35 ASP HB3 H 2.60 0.0080 . 134 104 35 ASP C C 176.05 0.0001 . 135 104 35 ASP CA C 55.65 0.0086 . 136 104 35 ASP CB C 40.68 0.0004 . 137 104 35 ASP N N 120.52 0.0008 . 138 105 36 ASP H H 7.76 0.0008 . 139 105 36 ASP HA H 4.62 0.0009 . 140 105 36 ASP HB2 H 2.62 0.0001 . 141 105 36 ASP HB3 H 2.74 0.0009 . 142 105 36 ASP C C 176.68 0.0001 . 143 105 36 ASP CA C 53.20 0.0003 . 144 105 36 ASP CB C 42.73 0.0003 . 145 105 36 ASP N N 115.61 0.0004 . 146 106 37 ASP H H 8.79 0.0000 . 147 106 37 ASP HA H 4.51 0.0093 . 148 106 37 ASP HB2 H 2.81 0.0003 . 149 106 37 ASP HB3 H 2.70 0.0007 . 150 106 37 ASP C C 177.53 0.0024 . 151 106 37 ASP CA C 56.73 0.0007 . 152 106 37 ASP CB C 40.68 0.0004 . 153 106 37 ASP N N 121.97 0.0008 . 154 107 38 SER H H 8.58 0.0005 . 155 107 38 SER HA H 4.38 0.0039 . 156 107 38 SER HB2 H 3.96 0.0003 . 157 107 38 SER HB3 H 3.92 0.0005 . 158 107 38 SER C C 175.46 0.0002 . 159 107 38 SER CA C 60.43 0.0046 . 160 107 38 SER CB C 63.51 0.0006 . 161 107 38 SER N N 115.68 0.0009 . 162 108 39 ARG H H 7.97 0.0005 . 163 108 39 ARG HA H 4.54 0.0007 . 164 108 39 ARG HB2 H 2.15 0.0004 . 165 108 39 ARG HB3 H 1.66 0.0009 . 166 108 39 ARG HG2 H 1.67 0.0004 . 167 108 39 ARG HG3 H 1.58 0.0117 . 168 108 39 ARG HD2 H 3.19 0.0000 . 169 108 39 ARG HD3 H 3.19 0.0000 . 170 108 39 ARG C C 175.99 0.0090 . 171 108 39 ARG CA C 55.24 0.0000 . 172 108 39 ARG CB C 31.61 0.0080 . 173 108 39 ARG CG C 27.51 0.0012 . 174 108 39 ARG CD C 43.02 0.0006 . 175 108 39 ARG N N 121.41 0.0002 . 176 109 40 SER H H 7.58 0.0003 . 177 109 40 SER HA H 4.68 0.0082 . 178 109 40 SER HB2 H 3.66 0.0006 . 179 109 40 SER HB3 H 3.72 0.0007 . 180 109 40 SER C C 172.11 0.0020 . 181 109 40 SER CA C 58.77 0.0003 . 182 109 40 SER CB C 63.88 0.0006 . 183 109 40 SER N N 117.45 0.0008 . 184 110 41 ILE H H 8.51 0.0007 . 185 110 41 ILE HA H 4.49 0.0022 . 186 110 41 ILE HB H 1.69 0.0034 . 187 110 41 ILE HG12 H 1.16 0.0009 . 188 110 41 ILE HG13 H 1.41 0.0007 . 189 110 41 ILE HG2 H 0.75 0.0000 . 190 110 41 ILE HD1 H 0.72 0.0000 . 191 110 41 ILE HD1 H 0.72 0.0020 . 192 110 41 ILE C C 173.97 0.0009 . 193 110 41 ILE CA C 58.93 0.0009 . 194 110 41 ILE CB C 41.29 0.0000 . 195 110 41 ILE CG1 C 26.63 0.0004 . 196 110 41 ILE CG2 C 17.85 0.0003 . 197 110 41 ILE CD1 C 11.70 0.0006 . 198 110 41 ILE N N 121.55 0.0012 . 199 111 42 ALA H H 9.36 0.0001 . 200 111 42 ALA HA H 4.76 0.0002 . 201 111 42 ALA HB H 1.22 0.0000 . 202 111 42 ALA C C 174.56 0.0018 . 203 111 42 ALA CA C 50.46 0.0000 . 204 111 42 ALA CB C 21.07 0.0002 . 205 111 42 ALA N N 128.62 0.0037 . 206 112 43 ILE H H 8.78 0.0001 . 207 112 43 ILE HA H 4.79 0.0002 . 208 112 43 ILE HB H 1.65 0.0006 . 209 112 43 ILE HG12 H 1.23 0.0004 . 210 112 43 ILE HG13 H 1.04 0.0008 . 211 112 43 ILE HG2 H 0.65 0.0000 . 212 112 43 ILE HD1 H 0.63 0.0000 . 213 112 43 ILE HD1 H 0.63 0.0040 . 214 112 43 ILE HD1 H 0.63 0.0010 . 215 112 43 ILE C C 174.95 0.0004 . 216 112 43 ILE CA C 60.14 0.0005 . 217 112 43 ILE CB C 36.58 0.0006 . 218 112 43 ILE CG1 C 26.63 0.0074 . 219 112 43 ILE CG2 C 17.85 0.0003 . 220 112 43 ILE CD1 C 11.99 0.0028 . 221 112 43 ILE N N 122.81 0.0016 . 222 113 44 ILE H H 9.17 0.0004 . 223 113 44 ILE HA H 4.96 0.0006 . 224 113 44 ILE HB H 1.56 0.0016 . 225 113 44 ILE HG12 H 1.50 0.0006 . 226 113 44 ILE HG13 H 1.00 0.0001 . 227 113 44 ILE HG2 H 0.86 0.0000 . 228 113 44 ILE HG2 H 0.86 0.0170 . 229 113 44 ILE HD1 H 0.69 0.0070 . 230 113 44 ILE HD1 H 0.69 0.0000 . 231 113 44 ILE C C 175.11 0.0017 . 232 113 44 ILE CA C 58.60 0.0007 . 233 113 44 ILE CB C 41.56 0.0012 . 234 113 44 ILE CG1 C 28.39 0.0000 . 235 113 44 ILE CG2 C 19.31 0.0006 . 236 113 44 ILE CD1 C 13.46 0.0032 . 237 113 44 ILE N N 127.38 0.0009 . 238 114 45 SER H H 9.57 0.0005 . 239 114 45 SER HA H 5.71 0.0007 . 240 114 45 SER HB2 H 3.68 0.0009 . 241 114 45 SER HB3 H 3.62 0.0006 . 242 114 45 SER C C 173.95 0.0009 . 243 114 45 SER CA C 56.78 0.0003 . 244 114 45 SER CB C 64.68 0.0007 . 245 114 45 SER N N 122.17 0.0033 . 246 115 46 LYS H H 9.03 0.0022 . 247 115 46 LYS HA H 4.62 0.0006 . 248 115 46 LYS HB2 H 1.81 0.0000 . 249 115 46 LYS HB3 H 1.54 0.0006 . 250 115 46 LYS HG2 H 1.55 0.0008 . 251 115 46 LYS HG3 H 1.25 0.0008 . 252 115 46 LYS HD2 H 1.57 0.0005 . 253 115 46 LYS HD3 H 1.39 0.0080 . 254 115 46 LYS HE2 H 2.87 0.0006 . 255 115 46 LYS HE3 H 2.77 0.0013 . 256 115 46 LYS C C 175.97 0.0000 . 257 115 46 LYS CA C 56.03 0.0010 . 258 115 46 LYS CB C 35.82 0.0009 . 259 115 46 LYS CG C 24.87 0.0008 . 260 115 46 LYS CD C 29.26 0.0028 . 261 115 46 LYS CE C 42.14 0.0008 . 262 115 46 LYS N N 126.26 0.0009 . 263 116 47 ASP H H 9.69 0.0003 . 264 116 47 ASP HA H 4.22 0.0003 . 265 116 47 ASP HB2 H 2.83 0.0000 . 266 116 47 ASP HB3 H 2.83 0.0020 . 267 116 47 ASP C C 174.89 0.0003 . 268 116 47 ASP CA C 56.40 0.0084 . 269 116 47 ASP CB C 39.80 0.0006 . 270 116 47 ASP N N 129.00 0.0003 . 271 117 48 ASN H H 8.80 0.0063 . 272 117 48 ASN HA H 4.17 0.0006 . 273 117 48 ASN HB2 H 3.03 0.0006 . 274 117 48 ASN HB3 H 2.92 0.0087 . 275 117 48 ASN HD21 H 7.60 0.0050 . 276 117 48 ASN HD22 H 6.90 0.0000 . 277 117 48 ASN C C 173.57 0.0043 . 278 117 48 ASN CA C 54.82 0.0115 . 279 117 48 ASN CB C 38.34 0.0002 . 280 117 48 ASN CG C 31.90 0.0003 . 281 117 48 ASN N N 110.26 0.0003 . 282 117 48 ASN ND2 N 113.76 0.0000 . 283 118 49 GLU H H 7.90 0.0000 . 284 118 49 GLU HA H 4.43 0.0004 . 285 118 49 GLU HB2 H 2.05 0.0009 . 286 118 49 GLU HB3 H 1.96 0.0030 . 287 118 49 GLU HG2 H 2.54 0.0003 . 288 118 49 GLU HG3 H 2.47 0.0001 . 289 118 49 GLU C C 173.81 0.0006 . 290 118 49 GLU CA C 55.07 0.0004 . 291 118 49 GLU CB C 32.78 0.0001 . 292 118 49 GLU CG C 31.90 0.0003 . 293 118 49 GLU N N 120.64 0.0008 . 294 119 50 GLN H H 8.21 0.0010 . 295 119 50 GLN HA H 4.84 0.0007 . 296 119 50 GLN HB2 H 1.73 0.0019 . 297 119 50 GLN HB3 H 1.69 0.0003 . 298 119 50 GLN HG2 H 2.15 0.0003 . 299 119 50 GLN HG3 H 2.10 0.0004 . 300 119 50 GLN HE21 H 7.39 0.0009 . 301 119 50 GLN HE22 H 6.67 0.0172 . 302 119 50 GLN C C 175.34 0.0000 . 303 119 50 GLN CA C 55.36 0.0005 . 304 119 50 GLN CB C 31.02 0.0055 . 305 119 50 GLN CG C 34.53 0.0007 . 306 119 50 GLN N N 120.41 0.0005 . 307 119 50 GLN NE2 N 111.67 0.0000 . 308 120 51 PHE H H 9.23 0.0035 . 309 120 51 PHE HA H 4.68 0.0032 . 310 120 51 PHE HB2 H 2.87 0.0006 . 311 120 51 PHE HB3 H 2.76 0.0008 . 312 120 51 PHE C C 174.16 0.0052 . 313 120 51 PHE CA C 56.98 0.0006 . 314 120 51 PHE CB C 42.44 0.0000 . 315 120 51 PHE N N 122.21 0.0007 . 316 121 52 SER H H 8.92 0.0003 . 317 121 52 SER HA H 5.43 0.0002 . 318 121 52 SER HB2 H 3.72 0.0003 . 319 121 52 SER HB3 H 3.66 0.0000 . 320 121 52 SER C C 175.88 0.0089 . 321 121 52 SER CA C 57.36 0.0001 . 322 121 52 SER CB C 64.46 0.0008 . 323 121 52 SER N N 118.37 0.0002 . 324 122 53 ARG H H 9.49 0.0001 . 325 122 53 ARG HA H 4.87 0.0031 . 326 122 53 ARG HB2 H 1.72 0.0076 . 327 122 53 ARG HB3 H 1.55 0.0075 . 328 122 53 ARG HG2 H 1.43 0.0037 . 329 122 53 ARG HG3 H 1.37 0.0009 . 330 122 53 ARG HD2 H 3.75 0.0009 . 331 122 53 ARG HD3 H 3.21 0.0088 . 332 122 53 ARG HE H 7.20 0.0000 . 333 122 53 ARG C C 173.79 0.0036 . 334 122 53 ARG CA C 53.12 0.0000 . 335 122 53 ARG CB C 37.46 0.0004 . 336 122 53 ARG CG C 28.39 0.0000 . 337 122 53 ARG CD C 43.61 0.0001 . 338 122 53 ARG N N 126.63 0.0000 . 339 122 53 ARG NE N 116.21 0.0000 . 340 123 54 GLY H H 8.87 0.0072 . 341 123 54 GLY HA2 H 4.72 0.0009 . 342 123 54 GLY HA3 H 3.61 0.0003 . 343 123 54 GLY C C 172.86 0.0091 . 344 123 54 GLY CA C 42.43 0.0018 . 345 123 54 GLY N N 109.06 0.0000 . 346 124 55 VAL H H 8.54 0.0009 . 347 124 55 VAL HA H 3.36 0.0002 . 348 124 55 VAL HB H 1.91 0.0007 . 349 124 55 VAL HG1 H 0.97 0.0000 . 350 124 55 VAL HG2 H 0.92 0.0000 . 351 124 55 VAL C C 176.76 0.0002 . 352 124 55 VAL CA C 64.84 0.0002 . 353 124 55 VAL CB C 31.61 0.0000 . 354 124 55 VAL CG1 C 22.82 0.0009 . 355 124 55 VAL CG2 C 22.82 0.0009 . 356 124 55 VAL N N 116.70 0.0099 . 357 125 56 ASN H H 9.02 0.0006 . 358 125 56 ASN HA H 4.32 0.0006 . 359 125 56 ASN HB2 H 3.27 0.0001 . 360 125 56 ASN HB3 H 3.09 0.0005 . 361 125 56 ASN HD21 H 7.72 0.0000 . 362 125 56 ASN HD22 H 6.98 0.0000 . 363 125 56 ASN C C 174.56 0.0008 . 364 125 56 ASN CA C 55.69 0.0007 . 365 125 56 ASN CB C 37.17 0.0002 . 366 125 56 ASN N N 117.96 0.0000 . 367 125 56 ASN ND2 N 114.13 0.0000 . 368 126 57 GLU H H 7.67 0.0021 . 369 126 57 GLU HA H 4.57 0.0001 . 370 126 57 GLU HB2 H 2.22 0.0110 . 371 126 57 GLU HB3 H 2.16 0.0002 . 372 126 57 GLU HG2 H 2.33 0.0005 . 373 126 57 GLU HG3 H 2.28 0.0005 . 374 126 57 GLU C C 175.19 0.0028 . 375 126 57 GLU CA C 56.19 0.0006 . 376 126 57 GLU CB C 32.19 0.0055 . 377 126 57 GLU CG C 31.90 0.0053 . 378 126 57 GLU N N 117.95 0.0058 . 379 127 58 GLU H H 8.56 0.0000 . 380 127 58 GLU HA H 5.11 0.0006 . 381 127 58 GLU HB2 H 2.31 0.0007 . 382 127 58 GLU HB3 H 1.86 0.0008 . 383 127 58 GLU HG2 H 2.16 0.0025 . 384 127 58 GLU HG3 H 2.32 0.0004 . 385 127 58 GLU C C 177.92 0.0000 . 386 127 58 GLU CA C 55.15 0.0087 . 387 127 58 GLU CB C 31.31 0.0007 . 388 127 58 GLU CG C 37.46 0.0044 . 389 127 58 GLU N N 118.51 0.0019 . 390 128 59 VAL H H 7.91 0.0057 . 391 128 59 VAL HA H 4.03 0.0006 . 392 128 59 VAL HB H 2.07 0.0003 . 393 128 59 VAL HG1 H 0.88 0.0000 . 394 128 59 VAL HG1 H 0.88 0.0070 . 395 128 59 VAL HG2 H 0.81 0.0170 . 396 128 59 VAL HG2 H 0.81 0.0020 . 397 128 59 VAL HG2 H 0.81 0.0000 . 398 128 59 VAL CA C 59.64 0.0066 . 399 128 59 VAL CB C 31.31 0.0007 . 400 128 59 VAL CG1 C 22.82 0.0009 . 401 128 59 VAL CG2 C 22.82 0.0009 . 402 128 59 VAL N N 113.77 0.0001 . 403 129 60 PRO HA H 3.98 0.0002 . 404 129 60 PRO HB2 H 1.01 0.0000 . 405 129 60 PRO HB3 H 0.81 0.0004 . 406 129 60 PRO HG2 H 1.58 0.0009 . 407 129 60 PRO HG3 H 1.22 0.0006 . 408 129 60 PRO HD2 H 3.29 0.0000 . 409 129 60 PRO HD3 H 3.05 0.0005 . 410 129 60 PRO C C 176.21 0.0014 . 411 129 60 PRO CA C 62.63 0.0008 . 412 129 60 PRO CB C 30.73 0.0002 . 413 129 60 PRO CG C 28.39 0.0000 . 414 129 60 PRO CD C 49.17 0.0133 . 415 130 61 GLY H H 7.97 0.0002 . 416 130 61 GLY HA2 H 3.25 0.0000 . 417 130 61 GLY HA3 H 3.48 0.0004 . 418 130 61 GLY C C 173.28 0.0038 . 419 130 61 GLY CA C 45.68 0.0020 . 420 130 61 GLY N N 106.86 0.0001 . 421 131 62 TYR H H 7.14 0.0009 . 422 131 62 TYR HA H 4.76 0.0008 . 423 131 62 TYR HB2 H 2.71 0.0009 . 424 131 62 TYR HB3 H 2.02 0.0005 . 425 131 62 TYR HD1 H 7.02 0.0080 . 426 131 62 TYR HD2 H 7.02 0.0050 . 427 131 62 TYR HE1 H 6.56 0.0000 . 428 131 62 TYR HE2 H 6.56 0.0000 . 429 131 62 TYR C C 174.56 0.0008 . 430 131 62 TYR CA C 56.52 0.0008 . 431 131 62 TYR CB C 43.61 0.0001 . 432 131 62 TYR N N 114.58 0.0031 . 433 132 63 ASN H H 8.86 0.0009 . 434 132 63 ASN HA H 4.90 0.0003 . 435 132 63 ASN HB2 H 2.91 0.0006 . 436 132 63 ASN HB3 H 2.90 0.0000 . 437 132 63 ASN HD21 H 7.87 0.0003 . 438 132 63 ASN HD22 H 6.78 0.0038 . 439 132 63 ASN C C 174.71 0.0190 . 440 132 63 ASN CA C 52.04 0.0000 . 441 132 63 ASN CB C 36.87 0.0009 . 442 132 63 ASN N N 119.04 0.0004 . 443 132 63 ASN ND2 N 110.32 0.0050 . 444 133 64 ALA H H 7.30 0.0003 . 445 133 64 ALA HA H 5.09 0.0000 . 446 133 64 ALA HB H 0.99 0.0000 . 447 133 64 ALA C C 174.95 0.0084 . 448 133 64 ALA CA C 50.88 0.0004 . 449 133 64 ALA CB C 20.78 0.0000 . 450 133 64 ALA N N 122.26 0.0003 . 451 134 65 LYS H H 8.35 0.0000 . 452 134 65 LYS HA H 4.68 0.0089 . 453 134 65 LYS HB2 H 1.79 0.0024 . 454 134 65 LYS HB3 H 1.78 0.0032 . 455 134 65 LYS HG2 H 1.27 0.0025 . 456 134 65 LYS HG3 H 1.23 0.0009 . 457 134 65 LYS HD2 H 1.66 0.0049 . 458 134 65 LYS HD3 H 1.60 0.0015 . 459 134 65 LYS HE2 H 2.94 0.0024 . 460 134 65 LYS HE3 H 2.93 0.0106 . 461 134 65 LYS C C 176.03 0.0001 . 462 134 65 LYS CA C 54.99 0.0001 . 463 134 65 LYS CB C 35.70 0.0008 . 464 134 65 LYS CG C 24.87 0.0008 . 465 134 65 LYS CD C 29.85 0.0004 . 466 134 65 LYS CE C 42.14 0.0008 . 467 134 65 LYS N N 122.43 0.0009 . 468 135 66 ILE H H 8.72 0.0008 . 469 135 66 ILE HA H 4.04 0.0009 . 470 135 66 ILE HB H 2.04 0.0003 . 471 135 66 ILE HG12 H 0.55 0.0000 . 472 135 66 ILE HG13 H 0.55 0.0000 . 473 135 66 ILE HG2 H 0.71 0.0000 . 474 135 66 ILE HD1 H 0.61 0.0000 . 475 135 66 ILE C C 176.23 0.0004 . 476 135 66 ILE CA C 62.55 0.0006 . 477 135 66 ILE CB C 37.46 0.0004 . 478 135 66 ILE CG1 C 28.39 0.0000 . 479 135 66 ILE CG2 C 18.73 0.0001 . 480 135 66 ILE CD1 C 14.63 0.0003 . 481 135 66 ILE N N 124.52 0.0005 . 482 136 67 VAL H H 9.16 0.0006 . 483 136 67 VAL HA H 4.51 0.0005 . 484 136 67 VAL HB H 2.07 0.0004 . 485 136 67 VAL HG1 H 0.94 0.0010 . 486 136 67 VAL HG1 H 0.94 0.0000 . 487 136 67 VAL HG2 H 0.84 0.0000 . 488 136 67 VAL HG2 H 0.84 0.0030 . 489 136 67 VAL C C 176.09 0.0022 . 490 136 67 VAL CA C 62.14 0.0000 . 491 136 67 VAL CB C 33.07 0.0164 . 492 136 67 VAL CG1 C 21.65 0.0008 . 493 136 67 VAL CG2 C 21.65 0.0008 . 494 136 67 VAL N N 124.58 0.0006 . 495 137 68 SER H H 7.44 0.0008 . 496 137 68 SER HA H 4.50 0.0019 . 497 137 68 SER HB2 H 3.75 0.0006 . 498 137 68 SER HB3 H 3.38 0.0001 . 499 137 68 SER C C 172.51 0.0006 . 500 137 68 SER CA C 58.15 0.0000 . 501 137 68 SER CB C 64.68 0.0027 . 502 137 68 SER N N 113.07 0.0013 . 503 138 69 ILE H H 8.94 0.0009 . 504 138 69 ILE HA H 4.36 0.0045 . 505 138 69 ILE HB H 1.51 0.0008 . 506 138 69 ILE HG12 H 1.39 0.0000 . 507 138 69 ILE HG13 H 0.81 1.2992 . 508 138 69 ILE HG2 H 0.71 0.0000 . 509 138 69 ILE HD1 H 0.82 0.0070 . 510 138 69 ILE HD1 H 0.82 0.0030 . 511 138 69 ILE HD1 H 0.82 0.0000 . 512 138 69 ILE C C 174.02 0.0000 . 513 138 69 ILE CA C 62.30 0.0006 . 514 138 69 ILE CB C 40.97 0.0007 . 515 138 69 ILE CG1 C 28.09 0.0008 . 516 138 69 ILE CG2 C 18.73 0.0001 . 517 138 69 ILE CD1 C 14.34 0.0000 . 518 138 69 ILE N N 126.30 0.0001 . 519 139 70 ARG H H 8.69 0.0006 . 520 139 70 ARG HA H 4.83 0.0002 . 521 139 70 ARG HB2 H 1.79 0.0002 . 522 139 70 ARG HB3 H 1.66 0.0017 . 523 139 70 ARG HG2 H 1.66 0.0160 . 524 139 70 ARG HG3 H 1.66 0.0000 . 525 139 70 ARG HD2 H 3.21 0.0040 . 526 139 70 ARG HD3 H 3.21 0.0000 . 527 139 70 ARG CA C 52.82 0.0089 . 528 139 70 ARG CB C 31.02 0.0005 . 529 139 70 ARG CG C 26.92 0.0007 . 530 139 70 ARG CD C 42.73 0.0003 . 531 139 70 ARG N N 128.65 0.0000 . 532 140 71 PRO HA H 4.02 0.0190 . 533 140 71 PRO HB3 H 1.77 0.0006 . 534 140 71 PRO HG2 H 2.11 0.0003 . 535 140 71 PRO HG3 H 1.87 0.0000 . 536 140 71 PRO HD2 H 3.75 0.0000 . 537 140 71 PRO HD3 H 3.63 0.0003 . 538 140 71 PRO C C 175.40 0.0001 . 539 140 71 PRO CA C 65.85 0.0008 . 540 140 71 PRO CB C 31.90 0.0103 . 541 140 71 PRO CG C 28.39 0.0030 . 542 140 71 PRO CD C 50.05 0.0001 . 543 141 72 ASP H H 7.88 0.0000 . 544 141 72 ASP HA H 4.64 0.0000 . 545 141 72 ASP HB2 H 2.94 0.0002 . 546 141 72 ASP HB3 H 2.51 0.0004 . 547 141 72 ASP C C 176.21 0.0014 . 548 141 72 ASP CA C 52.16 0.0004 . 549 141 72 ASP CB C 41.56 0.0002 . 550 141 72 ASP N N 107.48 0.0007 . 551 142 73 ARG H H 7.54 0.0006 . 552 142 73 ARG HA H 4.91 0.0001 . 553 142 73 ARG HB2 H 1.44 0.0004 . 554 142 73 ARG HB3 H 1.40 0.0006 . 555 142 73 ARG HG2 H 1.41 0.0009 . 556 142 73 ARG HG3 H 1.11 0.0002 . 557 142 73 ARG HD2 H 2.94 0.0006 . 558 142 73 ARG HD3 H 2.88 0.0002 . 559 142 73 ARG C C 172.74 0.0010 . 560 142 73 ARG CA C 56.11 0.0003 . 561 142 73 ARG CB C 31.31 0.0007 . 562 142 73 ARG CG C 25.17 0.0000 . 563 142 73 ARG CD C 43.61 0.0001 . 564 142 73 ARG N N 116.32 0.0000 . 565 143 74 VAL H H 8.79 0.0267 . 566 143 74 VAL HA H 4.86 0.0000 . 567 143 74 VAL HB H 2.01 0.0009 . 568 143 74 VAL HG1 H 0.98 0.0000 . 569 143 74 VAL HG2 H 0.93 0.0000 . 570 143 74 VAL HG2 H 0.93 0.0130 . 571 143 74 VAL C C 173.95 0.0029 . 572 143 74 VAL CA C 59.64 0.0006 . 573 143 74 VAL CB C 35.41 0.0005 . 574 143 74 VAL CG1 C 23.12 0.0001 . 575 143 74 VAL CG2 C 23.12 0.0001 . 576 143 74 VAL N N 118.08 0.0326 . 577 144 75 VAL H H 8.57 0.0002 . 578 144 75 VAL HA H 4.52 0.0040 . 579 144 75 VAL HB H 1.82 0.0027 . 580 144 75 VAL C C 174.71 0.0000 . 581 144 75 VAL CA C 61.80 0.0007 . 582 144 75 VAL CB C 32.78 0.0021 . 583 144 75 VAL CG1 C 21.07 0.0002 . 584 144 75 VAL N N 124.77 0.0001 . 585 145 76 LEU H H 9.53 0.0021 . 586 145 76 LEU HA H 5.41 0.0046 . 587 145 76 LEU HB2 H 1.68 0.0000 . 588 145 76 LEU HB3 H 1.01 0.0006 . 589 145 76 LEU HG H 1.54 0.0001 . 590 145 76 LEU HD1 H 0.60 0.0000 . 591 145 76 LEU HD1 H 0.60 0.0120 . 592 145 76 LEU HD1 H 0.60 0.0010 . 593 145 76 LEU HD2 H 0.53 0.0000 . 594 145 76 LEU HD2 H 0.53 0.0080 . 595 145 76 LEU HD2 H 0.53 0.0010 . 596 145 76 LEU C C 175.56 0.0004 . 597 145 76 LEU CA C 52.41 0.0004 . 598 145 76 LEU CB C 45.36 0.0018 . 599 145 76 LEU CG C 26.92 0.0167 . 600 145 76 LEU CD1 C 25.75 0.0016 . 601 145 76 LEU CD2 C 25.75 0.0006 . 602 145 76 LEU N N 126.97 0.0002 . 603 146 77 GLN H H 9.25 0.0009 . 604 146 77 GLN HA H 5.09 0.0002 . 605 146 77 GLN HB2 H 2.08 0.0005 . 606 146 77 GLN HB3 H 1.93 0.0008 . 607 146 77 GLN HG2 H 2.10 0.0020 . 608 146 77 GLN HG3 H 1.72 0.0002 . 609 146 77 GLN HE21 H 6.86 0.0177 . 610 146 77 GLN HE22 H 6.78 0.0002 . 611 146 77 GLN C C 175.11 0.0007 . 612 146 77 GLN CA C 54.61 0.0007 . 613 146 77 GLN CB C 36.00 0.0161 . 614 146 77 GLN CG C 33.95 0.0012 . 615 146 77 GLN N N 121.30 0.0009 . 616 146 77 GLN NE2 N 110.81 0.0001 . 617 147 78 TYR H H 9.19 0.0000 . 618 147 78 TYR HA H 4.91 0.0041 . 619 147 78 TYR HB2 H 2.64 0.0007 . 620 147 78 TYR HB3 H 2.56 0.0004 . 621 147 78 TYR HD1 H 7.10 0.0010 . 622 147 78 TYR HD2 H 7.10 0.0080 . 623 147 78 TYR HE1 H 6.76 0.0020 . 624 147 78 TYR HE2 H 6.76 0.0000 . 625 147 78 TYR C C 173.95 0.0009 . 626 147 78 TYR CA C 56.404 0.003 . 627 147 78 TYR CB C 41.27 0.0000 . 628 147 78 TYR N N 128.77 0.0075 . 629 148 79 GLN H H 9.16 0.0034 . 630 148 79 GLN HA H 3.54 0.0000 . 631 148 79 GLN HB2 H 1.80 0.0000 . 632 148 79 GLN HB3 H 1.60 0.0004 . 633 148 79 GLN HG2 H 1.44 0.0000 . 634 148 79 GLN HG3 H 0.91 0.0005 . 635 148 79 GLN HE21 H 7.02 0.0032 . 636 148 79 GLN HE22 H 6.74 0.0001 . 637 148 79 GLN C C 175.82 0.0088 . 638 148 79 GLN CA C 56.61 0.0002 . 639 148 79 GLN CB C 25.46 0.0003 . 640 148 79 GLN CG C 33.07 0.0004 . 641 148 79 GLN N N 124.91 0.0039 . 642 148 79 GLN NE2 N 111.42 0.0035 . 643 149 80 GLY H H 8.63 0.0000 . 644 149 80 GLY HA2 H 3.38 0.0036 . 645 149 80 GLY HA3 H 3.97 0.0020 . 646 149 80 GLY C C 173.36 0.0009 . 647 149 80 GLY CA C 45.30 0.0006 . 648 149 80 GLY N N 103.46 0.0002 . 649 150 81 ARG H H 7.80 0.0002 . 650 150 81 ARG HA H 4.65 0.0000 . 651 150 81 ARG HB2 H 1.88 0.0003 . 652 150 81 ARG HB3 H 1.79 0.0023 . 653 150 81 ARG HG2 H 1.68 0.0088 . 654 150 81 ARG HG3 H 1.46 0.0002 . 655 150 81 ARG HD2 H 3.20 0.0040 . 656 150 81 ARG HD3 H 3.12 0.0006 . 657 150 81 ARG C C 173.99 0.0009 . 658 150 81 ARG CA C 54.16 0.0080 . 659 150 81 ARG CB C 33.07 0.0004 . 660 150 81 ARG CG C 26.34 0.0001 . 661 150 81 ARG CD C 43.61 0.0001 . 662 150 81 ARG N N 120.56 0.0001 . 663 151 82 TYR H H 8.02 0.0000 . 664 151 82 TYR HA H 5.85 0.0009 . 665 151 82 TYR HB2 H 2.75 0.0008 . 666 151 82 TYR HB3 H 2.72 0.0007 . 667 151 82 TYR HD1 H 7.01 0.0000 . 668 151 82 TYR HD2 H 7.01 0.0000 . 669 151 82 TYR HE1 H 6.72 0.0000 . 670 151 82 TYR HE2 H 6.72 0.0030 . 671 151 82 TYR C C 175.50 0.0003 . 672 151 82 TYR CA C 56.48 0.0007 . 673 151 82 TYR CB C 40.39 0.0001 . 674 151 82 TYR N N 118.85 0.0000 . 675 152 83 GLU H H 9.10 0.0005 . 676 152 83 GLU HA H 5.09 0.0002 . 677 152 83 GLU HB2 H 2.09 0.0002 . 678 152 83 GLU HB3 H 1.70 0.0009 . 679 152 83 GLU C C 174.85 0.0013 . 680 152 83 GLU CA C 54.57 0.0005 . 681 152 83 GLU CB C 33.95 0.0002 . 682 152 83 GLU N N 118.59 0.0008 . 683 153 84 VAL H H 8.64 0.0023 . 684 153 84 VAL HA H 5.04 0.0005 . 685 153 84 VAL HB H 1.80 0.0002 . 686 153 84 VAL HG1 H 0.79 0.0000 . 687 153 84 VAL HG1 H 0.79 0.0080 . 688 153 84 VAL HG1 H 0.79 0.0010 . 689 153 84 VAL C C 174.73 0.0001 . 690 153 84 VAL CA C 60.56 0.0021 . 691 153 84 VAL CB C 35.70 0.0008 . 692 153 84 VAL CG1 C 21.65 0.0018 . 693 153 84 VAL N N 117.25 0.0004 . 694 154 85 LEU H H 9.06 0.0042 . 695 154 85 LEU HA H 4.79 0.0042 . 696 154 85 LEU HB2 H 1.79 0.0006 . 697 154 85 LEU HB3 H 1.27 0.0006 . 698 154 85 LEU HD1 H 0.80 0.0000 . 699 154 85 LEU HD1 H 0.80 0.0010 . 700 154 85 LEU HD1 H 0.80 0.0000 . 701 154 85 LEU HD2 H 0.71 0.0000 . 702 154 85 LEU C C 174.97 0.0004 . 703 154 85 LEU CA C 53.24 0.0005 . 704 154 85 LEU CB C 44.48 0.0029 . 705 154 85 LEU CD1 C 25.46 0.0003 . 706 154 85 LEU CD2 C 25.46 0.0003 . 707 154 85 LEU N N 129.43 0.0003 . 708 155 86 GLY H H 8.79 0.0001 . 709 155 86 GLY HA2 H 3.67 0.0008 . 710 155 86 GLY HA3 H 4.36 0.0005 . 711 155 86 GLY C C 172.90 0.0002 . 712 155 86 GLY CA C 43.81 0.0070 . 713 155 86 GLY N N 112.18 0.0049 . 714 156 87 LEU H H 7.68 0.0003 . 715 156 87 LEU HA H 3.74 0.0050 . 716 156 87 LEU HB2 H 1.12 0.0025 . 717 156 87 LEU HB3 H 0.30 0.0009 . 718 156 87 LEU HG H 0.97 0.0001 . 719 156 87 LEU HD1 H -0.30 0.0000 . 720 156 87 LEU HD1 H -0.30 0.0050 . 721 156 87 LEU HD1 H -0.30 0.0000 . 722 156 87 LEU HD2 H -0.42 0.0020 . 723 156 87 LEU HD2 H -0.42 0.0000 . 724 156 87 LEU C C 176.74 0.0002 . 725 156 87 LEU CA C 54.73 0.0024 . 726 156 87 LEU CB C 41.85 0.0005 . 727 156 87 LEU CG C 25.75 0.0006 . 728 156 87 LEU CD1 C 24.29 0.0002 . 729 156 87 LEU CD2 C 20.48 0.0017 . 730 156 87 LEU N N 122.04 0.0007 . stop_ save_