data_16733 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the PASTA domain 2 and 3 of Mycobacterium tuberculosis of PknB ; _BMRB_accession_number 16733 _BMRB_flat_file_name bmr16733.str _Entry_type original _Submission_date 2010-02-17 _Accession_date 2010-02-17 _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 Barthe Philippe . . 2 Cohen-Gonsaud Martin . . 3 Roumestand Christian . . 4 Mukamolova Galina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 722 "13C chemical shifts" 387 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16732 'PASTA domain 1 and 2 of PknB' 16734 'PASTA domain 3 and 4 of PknB' stop_ _Original_release_date 2010-05-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of PknB extracellular PASTA domain from mycobacterium tuberculosis suggests a ligand-dependent kinase activation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20462494 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barthe Philippe . . 2 Mukamolova Galina V. . 3 Roumestand Christian . . 4 Cohen-Gonsaud Martin . . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_name_full 'Structure (Cambridge, MA, United States)' _Journal_volume 18 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 606 _Page_last 615 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PknB_PASTA23 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $PknB_PASTA23 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_PknB_PASTA23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PknB_PASTA23 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; GHMGPEQREIPDVSTLTYAE AVKKLTAAGFGRFKQANSPS TPELVGKVIGTNPPANQTSA ITNVVIIIVGSGPATKDIPD VAGQTVDVAQKNLNVYGFTK FSQASVDSPRPAGEVTGTNP PAGTTVPVDSVIELQVSK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 GLY 5 PRO 6 GLU 7 GLN 8 ARG 9 GLU 10 ILE 11 PRO 12 ASP 13 VAL 14 SER 15 THR 16 LEU 17 THR 18 TYR 19 ALA 20 GLU 21 ALA 22 VAL 23 LYS 24 LYS 25 LEU 26 THR 27 ALA 28 ALA 29 GLY 30 PHE 31 GLY 32 ARG 33 PHE 34 LYS 35 GLN 36 ALA 37 ASN 38 SER 39 PRO 40 SER 41 THR 42 PRO 43 GLU 44 LEU 45 VAL 46 GLY 47 LYS 48 VAL 49 ILE 50 GLY 51 THR 52 ASN 53 PRO 54 PRO 55 ALA 56 ASN 57 GLN 58 THR 59 SER 60 ALA 61 ILE 62 THR 63 ASN 64 VAL 65 VAL 66 ILE 67 ILE 68 ILE 69 VAL 70 GLY 71 SER 72 GLY 73 PRO 74 ALA 75 THR 76 LYS 77 ASP 78 ILE 79 PRO 80 ASP 81 VAL 82 ALA 83 GLY 84 GLN 85 THR 86 VAL 87 ASP 88 VAL 89 ALA 90 GLN 91 LYS 92 ASN 93 LEU 94 ASN 95 VAL 96 TYR 97 GLY 98 PHE 99 THR 100 LYS 101 PHE 102 SER 103 GLN 104 ALA 105 SER 106 VAL 107 ASP 108 SER 109 PRO 110 ARG 111 PRO 112 ALA 113 GLY 114 GLU 115 VAL 116 THR 117 GLY 118 THR 119 ASN 120 PRO 121 PRO 122 ALA 123 GLY 124 THR 125 THR 126 VAL 127 PRO 128 VAL 129 ASP 130 SER 131 VAL 132 ILE 133 GLU 134 LEU 135 GLN 136 VAL 137 SER 138 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KUE "Nmr Structure Of The Pasta Domain 2 And 3 Of Mycobacterium Tuberculosis Of Pknb" 100.00 138 100.00 100.00 1.31e-91 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $PknB_PASTA23 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37Rv Rv0014c 'Residues 423 to 557' 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 $PknB_PASTA23 'recombinant technology' . Escherichia coli BL21(DE3) pET21-TEV 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 $PknB_PASTA23 0.6 mM '[U-100% 15N]' 'sodium acetate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PknB_PASTA23 0.6 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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' 20 . mM pH 4.6 0.1 pH pressure 1 . atm temperature 283 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 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 '3D 1H-15N NOESY' '3D HNCA' '3D HN(COCA)CB' '3D HNCO' 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 1 423 4 GLY H H 8.458 0.001 1 2 423 4 GLY HA2 H 4.123 0.001 2 3 423 4 GLY HA3 H 4.056 0.001 2 4 423 4 GLY C C 171.660 0.01 1 5 423 4 GLY CA C 44.630 0.01 1 6 423 4 GLY N N 111.130 0.01 1 7 424 5 PRO HA H 4.426 0.001 1 8 424 5 PRO HD2 H 3.619 0.001 2 9 424 5 PRO HD3 H 3.602 0.001 2 10 424 5 PRO C C 177.110 0.01 1 11 424 5 PRO CA C 63.070 0.01 1 12 424 5 PRO CB C 32.280 0.01 1 13 425 6 GLU H H 8.779 0.001 1 14 425 6 GLU HA H 4.170 0.001 1 15 425 6 GLU HB2 H 1.959 0.001 2 16 425 6 GLU HB3 H 1.943 0.001 2 17 425 6 GLU HG2 H 2.321 0.001 2 18 425 6 GLU HG3 H 2.180 0.001 2 19 425 6 GLU C C 175.440 0.01 1 20 425 6 GLU CA C 57.080 0.01 1 21 425 6 GLU CB C 30.010 0.01 1 22 425 6 GLU N N 121.510 0.01 1 23 426 7 GLN H H 8.286 0.001 1 24 426 7 GLN HA H 4.808 0.001 1 25 426 7 GLN HB2 H 1.853 0.001 2 26 426 7 GLN HB3 H 1.813 0.001 2 27 426 7 GLN HE21 H 7.533 0.001 2 28 426 7 GLN HE22 H 6.822 0.001 2 29 426 7 GLN HG2 H 2.338 0.001 2 30 426 7 GLN HG3 H 2.020 0.001 2 31 426 7 GLN C C 175.490 0.01 1 32 426 7 GLN CA C 54.450 0.01 1 33 426 7 GLN CB C 30.980 0.01 1 34 426 7 GLN N N 120.890 0.01 1 35 426 7 GLN NE2 N 111.610 0.01 1 36 427 8 ARG H H 8.522 0.001 1 37 427 8 ARG HA H 4.712 0.001 1 38 427 8 ARG HB2 H 1.880 0.001 2 39 427 8 ARG HB3 H 1.830 0.001 2 40 427 8 ARG HD2 H 3.345 0.001 2 41 427 8 ARG HD3 H 3.081 0.001 2 42 427 8 ARG HE H 7.253 0.001 1 43 427 8 ARG HG2 H 1.420 0.001 2 44 427 8 ARG HG3 H 1.337 0.001 2 45 427 8 ARG C C 174.850 0.01 1 46 427 8 ARG CA C 53.550 0.01 1 47 427 8 ARG CB C 34.800 0.01 1 48 427 8 ARG N N 120.630 0.01 1 49 427 8 ARG NE N 84.830 0.01 1 50 428 9 GLU H H 8.728 0.001 1 51 428 9 GLU HA H 4.405 0.001 1 52 428 9 GLU HB2 H 1.905 0.001 2 53 428 9 GLU HB3 H 1.808 0.001 2 54 428 9 GLU HG2 H 2.123 0.001 2 55 428 9 GLU HG3 H 2.123 0.001 2 56 428 9 GLU C C 176.540 0.01 1 57 428 9 GLU CA C 56.290 0.01 1 58 428 9 GLU CB C 30.170 0.01 1 59 428 9 GLU N N 121.770 0.01 1 60 429 10 ILE H H 8.506 0.001 1 61 429 10 ILE HA H 4.031 0.001 1 62 429 10 ILE HB H 1.880 0.001 1 63 429 10 ILE HD1 H 0.581 0.001 1 64 429 10 ILE HG12 H 1.380 0.001 2 65 429 10 ILE HG13 H 1.359 0.001 2 66 429 10 ILE HG2 H 0.741 0.001 1 67 429 10 ILE C C 174.770 0.01 1 68 429 10 ILE CA C 58.440 0.01 1 69 429 10 ILE CB C 37.970 0.01 1 70 429 10 ILE N N 127.930 0.01 1 71 430 11 PRO HA H 4.636 0.001 1 72 430 11 PRO HB2 H 2.304 0.001 2 73 430 11 PRO HB3 H 1.632 0.001 2 74 430 11 PRO HD2 H 3.623 0.001 2 75 430 11 PRO HD3 H 3.607 0.001 2 76 430 11 PRO HG2 H 1.909 0.001 2 77 430 11 PRO HG3 H 1.762 0.001 2 78 430 11 PRO C C 175.660 0.01 1 79 430 11 PRO CA C 61.830 0.01 1 80 430 11 PRO CB C 32.280 0.01 1 81 431 12 ASP H H 8.767 0.001 1 82 431 12 ASP HA H 4.424 0.001 1 83 431 12 ASP HB2 H 2.856 0.001 2 84 431 12 ASP HB3 H 2.527 0.001 2 85 431 12 ASP C C 176.990 0.01 1 86 431 12 ASP CA C 54.680 0.01 1 87 431 12 ASP CB C 40.820 0.01 1 88 431 12 ASP N N 118.770 0.01 1 89 432 13 VAL H H 7.773 0.001 1 90 432 13 VAL HA H 4.432 0.001 1 91 432 13 VAL HB H 2.500 0.001 1 92 432 13 VAL HG1 H 0.733 0.001 1 93 432 13 VAL HG2 H 0.717 0.001 1 94 432 13 VAL C C 174.090 0.01 1 95 432 13 VAL CA C 59.870 0.01 1 96 432 13 VAL CB C 31.060 0.01 1 97 432 13 VAL N N 119.820 0.01 1 98 433 14 SER H H 8.202 0.001 1 99 433 14 SER HA H 3.854 0.001 1 100 433 14 SER HB2 H 3.693 0.001 2 101 433 14 SER HB3 H 3.622 0.001 2 102 433 14 SER C C 177.350 0.01 1 103 433 14 SER CA C 59.680 0.01 1 104 433 14 SER CB C 63.830 0.01 1 105 433 14 SER N N 116.700 0.01 1 106 434 15 THR H H 9.922 0.001 1 107 434 15 THR HA H 3.680 0.001 1 108 434 15 THR HB H 4.277 0.001 1 109 434 15 THR HG2 H 1.180 0.001 1 110 434 15 THR C C 177.330 0.01 1 111 434 15 THR CA C 66.530 0.01 1 112 434 15 THR CB C 69.520 0.01 1 113 434 15 THR N N 115.070 0.01 1 114 435 16 LEU H H 7.161 0.001 1 115 435 16 LEU HA H 4.566 0.001 1 116 435 16 LEU HB2 H 1.818 0.001 2 117 435 16 LEU HB3 H 1.765 0.001 2 118 435 16 LEU HD1 H 0.754 0.001 1 119 435 16 LEU HD2 H 0.712 0.001 1 120 435 16 LEU HG H 1.430 0.001 1 121 435 16 LEU C C 177.330 0.01 1 122 435 16 LEU CA C 54.490 0.01 1 123 435 16 LEU CB C 42.610 0.01 1 124 435 16 LEU N N 121.100 0.01 1 125 436 17 THR H H 8.162 0.001 1 126 436 17 THR HA H 4.602 0.001 1 127 436 17 THR HB H 4.080 0.001 1 128 436 17 THR HG2 H 1.377 0.001 1 129 436 17 THR C C 175.440 0.01 1 130 436 17 THR CA C 61.940 0.01 1 131 436 17 THR CB C 70.980 0.01 1 132 436 17 THR N N 108.210 0.01 1 133 437 18 TYR H H 9.305 0.001 1 134 437 18 TYR HA H 3.604 0.001 1 135 437 18 TYR HB2 H 2.920 0.001 2 136 437 18 TYR HB3 H 2.861 0.001 2 137 437 18 TYR HD1 H 6.733 0.001 3 138 437 18 TYR HD2 H 6.733 0.001 3 139 437 18 TYR HE1 H 6.544 0.001 3 140 437 18 TYR HE2 H 6.544 0.001 3 141 437 18 TYR C C 176.590 0.01 1 142 437 18 TYR CA C 63.710 0.01 1 143 437 18 TYR CB C 38.710 0.01 1 144 437 18 TYR N N 122.100 0.01 1 145 438 19 ALA H H 8.739 0.001 1 146 438 19 ALA HA H 3.858 0.001 1 147 438 19 ALA HB H 1.419 0.001 1 148 438 19 ALA C C 181.700 0.01 1 149 438 19 ALA CA C 55.170 0.01 1 150 438 19 ALA CB C 18.710 0.01 1 151 438 19 ALA N N 117.770 0.01 1 152 439 20 GLU H H 7.603 0.001 1 153 439 20 GLU HA H 3.911 0.001 1 154 439 20 GLU HB2 H 2.016 0.001 2 155 439 20 GLU HB3 H 1.901 0.001 2 156 439 20 GLU HG2 H 2.398 0.001 2 157 439 20 GLU HG3 H 2.244 0.001 2 158 439 20 GLU C C 179.250 0.01 1 159 439 20 GLU CA C 58.630 0.01 1 160 439 20 GLU CB C 30.660 0.01 1 161 439 20 GLU N N 118.040 0.01 1 162 440 21 ALA H H 8.845 0.001 1 163 440 21 ALA HA H 3.823 0.001 1 164 440 21 ALA HB H 1.305 0.001 1 165 440 21 ALA C C 179.030 0.01 1 166 440 21 ALA CA C 55.540 0.01 1 167 440 21 ALA CB C 18.710 0.01 1 168 440 21 ALA N N 125.330 0.01 1 169 441 22 VAL H H 8.286 0.001 1 170 441 22 VAL HA H 2.486 0.001 1 171 441 22 VAL HB H 1.633 0.001 1 172 441 22 VAL HG1 H 0.462 0.001 1 173 441 22 VAL HG2 H -0.030 0.001 1 174 441 22 VAL C C 179.650 0.01 1 175 441 22 VAL CA C 66.950 0.01 1 176 441 22 VAL CB C 31.710 0.01 1 177 441 22 VAL N N 118.600 0.01 1 178 442 23 LYS H H 7.486 0.001 1 179 442 23 LYS HA H 3.901 0.001 1 180 442 23 LYS HB2 H 1.884 0.001 2 181 442 23 LYS HB3 H 1.839 0.001 2 182 442 23 LYS HD2 H 1.633 0.001 2 183 442 23 LYS HE2 H 2.980 0.001 2 184 442 23 LYS HG2 H 1.525 0.001 2 185 442 23 LYS HG3 H 1.355 0.001 2 186 442 23 LYS C C 179.220 0.01 1 187 442 23 LYS CA C 60.550 0.01 1 188 442 23 LYS CB C 32.440 0.01 1 189 442 23 LYS N N 122.100 0.01 1 190 443 24 LYS H H 7.781 0.001 1 191 443 24 LYS HA H 4.102 0.001 1 192 443 24 LYS HB2 H 1.830 0.001 2 193 443 24 LYS HB3 H 1.673 0.001 2 194 443 24 LYS HD2 H 1.548 0.001 2 195 443 24 LYS HE2 H 2.980 0.001 2 196 443 24 LYS HG2 H 1.440 0.001 2 197 443 24 LYS HG3 H 1.260 0.001 2 198 443 24 LYS C C 179.960 0.01 1 199 443 24 LYS CA C 59.490 0.01 1 200 443 24 LYS CB C 32.770 0.01 1 201 443 24 LYS N N 120.920 0.01 1 202 444 25 LEU H H 8.793 0.001 1 203 444 25 LEU HA H 4.004 0.001 1 204 444 25 LEU HB2 H 1.743 0.001 2 205 444 25 LEU HB3 H 1.603 0.001 2 206 444 25 LEU HD1 H 0.745 0.001 1 207 444 25 LEU HD2 H 0.553 0.001 1 208 444 25 LEU HG H 1.396 0.001 1 209 444 25 LEU C C 179.250 0.01 1 210 444 25 LEU CA C 58.780 0.01 1 211 444 25 LEU CB C 42.850 0.01 1 212 444 25 LEU N N 120.580 0.01 1 213 445 26 THR H H 8.644 0.001 1 214 445 26 THR HA H 5.016 0.001 1 215 445 26 THR HB H 4.328 0.001 1 216 445 26 THR HG2 H 1.360 0.001 1 217 445 26 THR C C 179.180 0.01 1 218 445 26 THR CA C 65.890 0.01 1 219 445 26 THR CB C 69.110 0.01 1 220 445 26 THR N N 118.130 0.01 1 221 446 27 ALA H H 7.933 0.001 1 222 446 27 ALA HA H 4.191 0.001 1 223 446 27 ALA HB H 1.531 0.001 1 224 446 27 ALA C C 178.870 0.01 1 225 446 27 ALA CA C 54.980 0.01 1 226 446 27 ALA CB C 17.890 0.01 1 227 446 27 ALA N N 126.270 0.01 1 228 447 28 ALA H H 7.379 0.001 1 229 447 28 ALA HA H 4.445 0.001 1 230 447 28 ALA HB H 1.805 0.001 1 231 447 28 ALA C C 176.710 0.01 1 232 447 28 ALA CA C 52.610 0.01 1 233 447 28 ALA CB C 19.190 0.01 1 234 447 28 ALA N N 118.170 0.01 1 235 448 29 GLY H H 7.710 0.001 1 236 448 29 GLY HA2 H 4.168 0.001 2 237 448 29 GLY HA3 H 3.536 0.001 2 238 448 29 GLY C C 173.820 0.01 1 239 448 29 GLY CA C 44.510 0.01 1 240 448 29 GLY N N 103.720 0.01 1 241 449 30 PHE H H 7.909 0.001 1 242 449 30 PHE HA H 4.365 0.001 1 243 449 30 PHE HB2 H 2.779 0.001 2 244 449 30 PHE HB3 H 2.751 0.001 2 245 449 30 PHE HD1 H 7.434 0.001 3 246 449 30 PHE HD2 H 7.434 0.001 3 247 449 30 PHE HE1 H 7.023 0.001 3 248 449 30 PHE HE2 H 7.023 0.001 3 249 449 30 PHE HZ H 7.173 0.001 1 250 449 30 PHE C C 174.770 0.01 1 251 449 30 PHE CA C 59.680 0.01 1 252 449 30 PHE CB C 39.680 0.01 1 253 449 30 PHE N N 119.740 0.01 1 254 450 31 GLY H H 7.836 0.001 1 255 450 31 GLY HA2 H 4.470 0.001 2 256 450 31 GLY HA3 H 3.610 0.001 2 257 450 31 GLY C C 172.640 0.01 1 258 450 31 GLY CA C 45.940 0.01 1 259 450 31 GLY N N 104.430 0.01 1 260 451 32 ARG H H 7.731 0.001 1 261 451 32 ARG HA H 4.351 0.001 1 262 451 32 ARG HB2 H 1.396 0.001 2 263 451 32 ARG HB3 H 0.836 0.001 2 264 451 32 ARG HD2 H 3.096 0.001 2 265 451 32 ARG HD3 H 2.967 0.001 2 266 451 32 ARG HE H 7.061 0.001 1 267 451 32 ARG HG2 H 1.574 0.001 2 268 451 32 ARG HG3 H 1.532 0.001 2 269 451 32 ARG C C 173.210 0.01 1 270 451 32 ARG CA C 55.130 0.01 1 271 451 32 ARG CB C 32.770 0.01 1 272 451 32 ARG N N 123.020 0.01 1 273 451 32 ARG NE N 84.790 0.01 1 274 452 33 PHE H H 8.295 0.001 1 275 452 33 PHE HA H 5.892 0.001 1 276 452 33 PHE HB2 H 3.180 0.001 2 277 452 33 PHE HB3 H 2.676 0.001 2 278 452 33 PHE HD1 H 7.178 0.001 3 279 452 33 PHE HD2 H 7.178 0.001 3 280 452 33 PHE HE1 H 7.010 0.001 3 281 452 33 PHE HE2 H 7.010 0.001 3 282 452 33 PHE HZ H 6.893 0.001 1 283 452 33 PHE C C 175.720 0.01 1 284 452 33 PHE CA C 55.690 0.01 1 285 452 33 PHE CB C 43.750 0.01 1 286 452 33 PHE N N 121.590 0.01 1 287 453 34 LYS H H 8.237 0.001 1 288 453 34 LYS HA H 4.590 0.001 1 289 453 34 LYS HB2 H 1.735 0.001 2 290 453 34 LYS HB3 H 1.640 0.001 2 291 453 34 LYS HD2 H 1.538 0.001 2 292 453 34 LYS HE2 H 2.980 0.001 2 293 453 34 LYS HG2 H 1.357 0.001 2 294 453 34 LYS HG3 H 1.316 0.001 2 295 453 34 LYS C C 173.500 0.01 1 296 453 34 LYS CA C 55.540 0.01 1 297 453 34 LYS CB C 37.000 0.01 1 298 453 34 LYS N N 121.090 0.01 1 299 454 35 GLN H H 8.828 0.001 1 300 454 35 GLN HA H 5.139 0.001 1 301 454 35 GLN HB2 H 1.755 0.001 2 302 454 35 GLN HB3 H 1.671 0.001 2 303 454 35 GLN HE21 H 6.841 0.001 2 304 454 35 GLN HE22 H 6.428 0.001 2 305 454 35 GLN HG2 H 2.070 0.001 2 306 454 35 GLN HG3 H 1.977 0.001 2 307 454 35 GLN C C 175.320 0.01 1 308 454 35 GLN CA C 55.770 0.01 1 309 454 35 GLN CB C 30.010 0.01 1 310 454 35 GLN N N 125.310 0.01 1 311 454 35 GLN NE2 N 109.940 0.01 1 312 455 36 ALA H H 8.982 0.001 1 313 455 36 ALA HA H 4.667 0.001 1 314 455 36 ALA HB H 1.265 0.001 1 315 455 36 ALA C C 174.960 0.01 1 316 455 36 ALA CA C 50.720 0.01 1 317 455 36 ALA CB C 22.930 0.01 1 318 455 36 ALA N N 130.430 0.01 1 319 456 37 ASN H H 8.701 0.001 1 320 456 37 ASN HA H 5.991 0.001 1 321 456 37 ASN HB2 H 2.551 0.001 2 322 456 37 ASN HB3 H 2.539 0.001 2 323 456 37 ASN HD21 H 7.389 0.001 2 324 456 37 ASN HD22 H 7.001 0.001 2 325 456 37 ASN C C 175.210 0.01 1 326 456 37 ASN CA C 52.490 0.01 1 327 456 37 ASN CB C 42.280 0.01 1 328 456 37 ASN N N 118.330 0.01 1 329 456 37 ASN ND2 N 113.360 0.01 1 330 457 38 SER H H 8.281 0.001 1 331 457 38 SER HA H 4.966 0.001 1 332 457 38 SER HB2 H 3.488 0.001 2 333 457 38 SER HB3 H 3.474 0.001 2 334 457 38 SER C C 171.390 0.01 1 335 457 38 SER CA C 55.690 0.01 1 336 457 38 SER CB C 67.080 0.01 1 337 457 38 SER N N 116.810 0.01 1 338 458 39 PRO HA H 4.757 0.001 1 339 458 39 PRO HB2 H 2.337 0.001 2 340 458 39 PRO HB3 H 1.825 0.001 2 341 458 39 PRO HD2 H 3.880 0.001 2 342 458 39 PRO HD3 H 3.832 0.001 2 343 458 39 PRO HG2 H 2.057 0.001 2 344 458 39 PRO HG3 H 2.043 0.001 2 345 458 39 PRO C C 175.700 0.01 1 346 458 39 PRO CA C 63.780 0.01 1 347 458 39 PRO CB C 32.360 0.01 1 348 459 40 SER H H 8.185 0.001 1 349 459 40 SER HA H 3.382 0.001 1 350 459 40 SER HB2 H 3.880 0.001 2 351 459 40 SER HB3 H 3.780 0.001 2 352 459 40 SER C C 174.140 0.01 1 353 459 40 SER CA C 57.420 0.01 1 354 459 40 SER CB C 69.920 0.01 1 355 459 40 SER N N 115.920 0.01 1 356 460 41 THR H H 8.082 0.001 1 357 460 41 THR HA H 4.607 0.001 1 358 460 41 THR HB H 4.080 0.001 1 359 460 41 THR HG2 H 1.357 0.001 1 360 460 41 THR C C 176.270 0.01 1 361 460 41 THR CA C 60.850 0.01 1 362 460 41 THR CB C 67.730 0.01 1 363 460 41 THR N N 110.330 0.01 1 364 461 42 PRO HA H 3.920 0.001 1 365 461 42 PRO HB2 H 2.380 0.001 2 366 461 42 PRO HB3 H 1.880 0.001 2 367 461 42 PRO HD2 H 3.690 0.001 2 368 461 42 PRO HD3 H 3.671 0.001 2 369 461 42 PRO HG2 H 2.280 0.001 2 370 461 42 PRO HG3 H 2.180 0.001 2 371 461 42 PRO C C 179.140 0.01 1 372 461 42 PRO CA C 65.890 0.01 1 373 461 42 PRO CB C 32.120 0.01 1 374 462 43 GLU H H 9.026 0.001 1 375 462 43 GLU HA H 4.107 0.001 1 376 462 43 GLU HB2 H 2.016 0.001 2 377 462 43 GLU HB3 H 1.937 0.001 2 378 462 43 GLU HG2 H 2.397 0.001 2 379 462 43 GLU HG3 H 2.293 0.001 2 380 462 43 GLU C C 177.430 0.01 1 381 462 43 GLU CA C 59.310 0.01 1 382 462 43 GLU CB C 28.460 0.01 1 383 462 43 GLU N N 115.730 0.01 1 384 463 44 LEU H H 7.221 0.001 1 385 463 44 LEU HA H 4.289 0.001 1 386 463 44 LEU HB2 H 1.833 0.001 2 387 463 44 LEU HB3 H 1.461 0.001 2 388 463 44 LEU HD1 H 0.946 0.001 1 389 463 44 LEU HD2 H 0.757 0.001 1 390 463 44 LEU HG H 1.387 0.001 1 391 463 44 LEU C C 175.800 0.01 1 392 463 44 LEU CA C 53.960 0.01 1 393 463 44 LEU CB C 42.610 0.01 1 394 463 44 LEU N N 119.840 0.01 1 395 464 45 VAL H H 7.020 0.001 1 396 464 45 VAL HA H 3.251 0.001 1 397 464 45 VAL HB H 1.867 0.001 1 398 464 45 VAL HG1 H 0.906 0.001 1 399 464 45 VAL HG2 H 0.830 0.001 1 400 464 45 VAL C C 178.490 0.01 1 401 464 45 VAL CA C 65.140 0.01 1 402 464 45 VAL CB C 31.470 0.01 1 403 464 45 VAL N N 120.730 0.01 1 404 465 46 GLY H H 8.990 0.001 1 405 465 46 GLY HA2 H 4.148 0.001 2 406 465 46 GLY HA3 H 3.579 0.001 2 407 465 46 GLY C C 173.500 0.01 1 408 465 46 GLY CA C 46.020 0.01 1 409 465 46 GLY N N 115.310 0.01 1 410 466 47 LYS H H 8.303 0.001 1 411 466 47 LYS HA H 4.856 0.001 1 412 466 47 LYS HB2 H 1.680 0.001 2 413 466 47 LYS HB3 H 1.649 0.001 2 414 466 47 LYS HD2 H 1.506 0.001 2 415 466 47 LYS HE2 H 2.980 0.001 2 416 466 47 LYS HG2 H 1.356 0.001 2 417 466 47 LYS HG3 H 1.321 0.001 2 418 466 47 LYS C C 175.070 0.01 1 419 466 47 LYS CA C 52.720 0.01 1 420 466 47 LYS CB C 35.620 0.01 1 421 466 47 LYS N N 120.270 0.01 1 422 467 48 VAL H H 9.236 0.001 1 423 467 48 VAL HA H 4.286 0.001 1 424 467 48 VAL HB H 2.215 0.001 1 425 467 48 VAL HG1 H 0.754 0.001 1 426 467 48 VAL HG2 H 0.710 0.001 1 427 467 48 VAL C C 177.510 0.01 1 428 467 48 VAL CA C 63.860 0.01 1 429 467 48 VAL CB C 31.880 0.01 1 430 467 48 VAL N N 120.450 0.01 1 431 468 49 ILE H H 9.584 0.001 1 432 468 49 ILE HA H 4.332 0.001 1 433 468 49 ILE HB H 1.832 0.001 1 434 468 49 ILE HD1 H 0.767 0.001 1 435 468 49 ILE HG12 H 1.580 0.001 2 436 468 49 ILE HG13 H 1.358 0.001 2 437 468 49 ILE HG2 H 0.993 0.001 1 438 468 49 ILE C C 176.560 0.01 1 439 468 49 ILE CA C 61.530 0.01 1 440 468 49 ILE CB C 39.360 0.01 1 441 468 49 ILE N N 125.930 0.01 1 442 469 50 GLY H H 7.590 0.001 1 443 469 50 GLY HA2 H 4.300 0.001 2 444 469 50 GLY HA3 H 4.181 0.001 2 445 469 50 GLY C C 170.150 0.01 1 446 469 50 GLY CA C 44.590 0.01 1 447 469 50 GLY N N 108.940 0.01 1 448 470 51 THR H H 8.275 0.001 1 449 470 51 THR HA H 5.338 0.001 1 450 470 51 THR HB H 4.080 0.001 1 451 470 51 THR HG1 H 6.185 0.001 1 452 470 51 THR HG2 H 0.903 0.001 1 453 470 51 THR C C 174.920 0.01 1 454 470 51 THR CA C 59.340 0.01 1 455 470 51 THR CB C 73.420 0.01 1 456 470 51 THR N N 107.550 0.01 1 457 471 52 ASN H H 8.969 0.001 1 458 471 52 ASN HA H 4.550 0.001 1 459 471 52 ASN HB2 H 2.864 0.001 2 460 471 52 ASN HB3 H 2.514 0.001 2 461 471 52 ASN HD21 H 7.475 0.001 2 462 471 52 ASN HD22 H 6.973 0.001 2 463 471 52 ASN C C 173.590 0.01 1 464 471 52 ASN CA C 50.690 0.01 1 465 471 52 ASN CB C 41.630 0.01 1 466 471 52 ASN N N 117.550 0.01 1 467 471 52 ASN ND2 N 110.530 0.01 1 468 472 53 PRO HD2 H 4.093 0.001 2 469 472 53 PRO HD3 H 4.058 0.001 2 470 473 54 PRO HA H 4.603 0.001 1 471 473 54 PRO HB2 H 2.287 0.001 2 472 473 54 PRO HB3 H 2.022 0.001 2 473 473 54 PRO HG2 H 1.885 0.001 2 474 473 54 PRO HG3 H 1.860 0.001 2 475 473 54 PRO C C 174.090 0.01 1 476 473 54 PRO CA C 62.470 0.01 1 477 473 54 PRO CB C 33.750 0.01 1 478 474 55 ALA H H 7.979 0.001 1 479 474 55 ALA HA H 3.601 0.001 1 480 474 55 ALA HB H 1.295 0.001 1 481 474 55 ALA C C 178.740 0.01 1 482 474 55 ALA CA C 53.280 0.01 1 483 474 55 ALA CB C 18.710 0.01 1 484 474 55 ALA N N 117.660 0.01 1 485 475 56 ASN H H 9.376 0.001 1 486 475 56 ASN HA H 4.206 0.001 1 487 475 56 ASN HB2 H 3.207 0.001 2 488 475 56 ASN HB3 H 2.964 0.001 2 489 475 56 ASN HD21 H 7.580 0.001 2 490 475 56 ASN HD22 H 7.032 0.001 2 491 475 56 ASN C C 174.680 0.01 1 492 475 56 ASN CA C 55.650 0.01 1 493 475 56 ASN CB C 37.570 0.01 1 494 475 56 ASN N N 113.360 0.01 1 495 475 56 ASN ND2 N 113.060 0.01 1 496 476 57 GLN H H 7.849 0.001 1 497 476 57 GLN HA H 4.467 0.001 1 498 476 57 GLN HB2 H 2.155 0.001 2 499 476 57 GLN HB3 H 2.015 0.001 2 500 476 57 GLN HE21 H 7.783 0.001 2 501 476 57 GLN HE22 H 7.059 0.001 2 502 476 57 GLN HG2 H 2.414 0.001 2 503 476 57 GLN HG3 H 2.387 0.001 2 504 476 57 GLN C C 175.450 0.01 1 505 476 57 GLN CA C 55.500 0.01 1 506 476 57 GLN CB C 29.920 0.01 1 507 476 57 GLN N N 119.530 0.01 1 508 476 57 GLN NE2 N 113.750 0.01 1 509 477 58 THR H H 8.613 0.001 1 510 477 58 THR HA H 4.741 0.001 1 511 477 58 THR HB H 3.916 0.001 1 512 477 58 THR HG2 H 1.044 0.001 1 513 477 58 THR C C 174.600 0.01 1 514 477 58 THR CA C 62.390 0.01 1 515 477 58 THR CB C 70.170 0.01 1 516 477 58 THR N N 117.140 0.01 1 517 478 59 SER H H 8.925 0.001 1 518 478 59 SER HA H 4.732 0.001 1 519 478 59 SER HB2 H 3.623 0.001 2 520 478 59 SER HB3 H 3.585 0.001 2 521 478 59 SER C C 173.550 0.01 1 522 478 59 SER CA C 56.900 0.01 1 523 478 59 SER CB C 66.590 0.01 1 524 478 59 SER N N 118.170 0.01 1 525 479 60 ALA H H 8.571 0.001 1 526 479 60 ALA HA H 4.789 0.001 1 527 479 60 ALA HB H 1.397 0.001 1 528 479 60 ALA C C 181.480 0.01 1 529 479 60 ALA CA C 52.790 0.01 1 530 479 60 ALA CB C 19.030 0.01 1 531 479 60 ALA N N 128.400 0.01 1 532 480 61 ILE H H 8.496 0.001 1 533 480 61 ILE HA H 4.148 0.001 1 534 480 61 ILE HB H 1.401 0.001 1 535 480 61 ILE HD1 H 0.248 0.001 1 536 480 61 ILE HG12 H 1.224 0.001 2 537 480 61 ILE HG13 H 1.187 0.001 2 538 480 61 ILE HG2 H 0.707 0.001 1 539 480 61 ILE C C 177.090 0.01 1 540 480 61 ILE CA C 63.970 0.01 1 541 480 61 ILE CB C 37.240 0.01 1 542 480 61 ILE N N 117.000 0.01 1 543 481 62 THR H H 7.229 0.001 1 544 481 62 THR HA H 4.154 0.001 1 545 481 62 THR HB H 4.438 0.001 1 546 481 62 THR HG2 H 1.180 0.001 1 547 481 62 THR C C 174.840 0.01 1 548 481 62 THR CA C 61.410 0.01 1 549 481 62 THR CB C 69.110 0.01 1 550 481 62 THR N N 108.400 0.01 1 551 482 63 ASN H H 7.419 0.001 1 552 482 63 ASN HA H 4.751 0.001 1 553 482 63 ASN HB2 H 2.878 0.001 2 554 482 63 ASN HB3 H 2.843 0.001 2 555 482 63 ASN HD21 H 7.647 0.001 2 556 482 63 ASN HD22 H 7.127 0.001 2 557 482 63 ASN C C 174.520 0.01 1 558 482 63 ASN CA C 52.340 0.01 1 559 482 63 ASN CB C 39.270 0.01 1 560 482 63 ASN N N 121.150 0.01 1 561 482 63 ASN ND2 N 112.750 0.01 1 562 483 64 VAL H H 8.316 0.001 1 563 483 64 VAL HA H 3.797 0.001 1 564 483 64 VAL HB H 1.817 0.001 1 565 483 64 VAL HG1 H 0.833 0.001 1 566 483 64 VAL HG2 H 0.664 0.001 1 567 483 64 VAL C C 175.630 0.01 1 568 483 64 VAL CA C 62.500 0.01 1 569 483 64 VAL CB C 32.360 0.01 1 570 483 64 VAL N N 121.590 0.01 1 571 484 65 VAL H H 8.607 0.001 1 572 484 65 VAL HA H 4.254 0.001 1 573 484 65 VAL HB H 2.157 0.001 1 574 484 65 VAL HG1 H 0.685 0.001 1 575 484 65 VAL HG2 H 0.632 0.001 1 576 484 65 VAL C C 175.280 0.01 1 577 484 65 VAL CA C 62.390 0.01 1 578 484 65 VAL CB C 33.500 0.01 1 579 484 65 VAL N N 129.410 0.01 1 580 485 66 ILE H H 8.661 0.001 1 581 485 66 ILE HA H 4.571 0.001 1 582 485 66 ILE HB H 1.974 0.001 1 583 485 66 ILE HD1 H 0.730 0.001 1 584 485 66 ILE HG12 H 1.696 0.001 2 585 485 66 ILE HG13 H 1.333 0.001 2 586 485 66 ILE HG2 H 1.031 0.001 1 587 485 66 ILE C C 175.590 0.01 1 588 485 66 ILE CA C 60.510 0.01 1 589 485 66 ILE CB C 38.620 0.01 1 590 485 66 ILE N N 127.780 0.01 1 591 486 67 ILE H H 9.204 0.001 1 592 486 67 ILE HA H 4.078 0.001 1 593 486 67 ILE HB H 1.986 0.001 1 594 486 67 ILE HD1 H 0.758 0.001 1 595 486 67 ILE HG12 H 1.749 0.001 2 596 486 67 ILE HG13 H 1.276 0.001 2 597 486 67 ILE HG2 H 0.309 0.001 1 598 486 67 ILE C C 174.010 0.01 1 599 486 67 ILE CA C 61.860 0.01 1 600 486 67 ILE CB C 38.950 0.01 1 601 486 67 ILE N N 129.560 0.01 1 602 487 68 ILE H H 8.581 0.001 1 603 487 68 ILE HA H 4.329 0.001 1 604 487 68 ILE HB H 1.578 0.001 1 605 487 68 ILE HD1 H 0.571 0.001 1 606 487 68 ILE HG12 H 1.370 0.001 2 607 487 68 ILE HG13 H 1.276 0.001 2 608 487 68 ILE HG2 H 0.901 0.001 1 609 487 68 ILE C C 175.150 0.01 1 610 487 68 ILE CA C 61.750 0.01 1 611 487 68 ILE CB C 38.380 0.01 1 612 487 68 ILE N N 128.640 0.01 1 613 488 69 VAL H H 9.286 0.001 1 614 488 69 VAL HA H 4.696 0.001 1 615 488 69 VAL HB H 1.994 0.001 1 616 488 69 VAL HG1 H 0.991 0.001 1 617 488 69 VAL HG2 H 0.881 0.001 1 618 488 69 VAL C C 176.750 0.01 1 619 488 69 VAL CA C 60.770 0.01 1 620 488 69 VAL CB C 34.230 0.01 1 621 488 69 VAL N N 129.550 0.01 1 622 489 70 GLY H H 9.437 0.001 1 623 489 70 GLY HA2 H 4.604 0.001 2 624 489 70 GLY HA3 H 3.882 0.001 2 625 489 70 GLY C C 176.860 0.01 1 626 489 70 GLY CA C 46.770 0.01 1 627 489 70 GLY N N 113.940 0.01 1 628 490 71 SER H H 9.284 0.001 1 629 490 71 SER HA H 4.750 0.001 1 630 490 71 SER HB2 H 3.857 0.001 2 631 490 71 SER HB3 H 3.678 0.001 2 632 490 71 SER C C 175.230 0.01 1 633 490 71 SER CA C 57.080 0.01 1 634 490 71 SER CB C 65.450 0.01 1 635 490 71 SER N N 119.440 0.01 1 636 491 72 GLY H H 8.267 0.001 1 637 491 72 GLY HA2 H 4.133 0.001 2 638 491 72 GLY HA3 H 3.382 0.001 2 639 491 72 GLY C C 172.260 0.01 1 640 491 72 GLY CA C 45.420 0.01 1 641 491 72 GLY N N 111.470 0.01 1 642 492 73 PRO HA H 4.375 0.001 1 643 492 73 PRO HB2 H 2.337 0.001 2 644 492 73 PRO HB3 H 1.912 0.001 2 645 492 73 PRO HD2 H 3.681 0.001 2 646 492 73 PRO HD3 H 3.681 0.001 2 647 492 73 PRO HG2 H 2.030 0.001 2 648 492 73 PRO HG3 H 2.030 0.001 2 649 492 73 PRO C C 176.840 0.01 1 650 492 73 PRO CA C 63.630 0.01 1 651 492 73 PRO CB C 32.360 0.01 1 652 493 74 ALA H H 8.797 0.001 1 653 493 74 ALA HA H 4.353 0.001 1 654 493 74 ALA HB H 1.370 0.001 1 655 493 74 ALA C C 177.450 0.01 1 656 493 74 ALA CA C 52.760 0.01 1 657 493 74 ALA CB C 19.270 0.01 1 658 493 74 ALA N N 124.920 0.01 1 659 494 75 THR H H 8.096 0.001 1 660 494 75 THR HA H 5.021 0.001 1 661 494 75 THR HB H 3.813 0.001 1 662 494 75 THR HG2 H 0.963 0.001 1 663 494 75 THR C C 173.800 0.01 1 664 494 75 THR CA C 59.220 0.01 1 665 494 75 THR CB C 72.200 0.01 1 666 494 75 THR N N 111.800 0.01 1 667 495 76 LYS H H 8.892 0.001 1 668 495 76 LYS HA H 4.626 0.001 1 669 495 76 LYS HB2 H 1.825 0.001 2 670 495 76 LYS HB3 H 1.586 0.001 2 671 495 76 LYS HD2 H 1.550 0.001 2 672 495 76 LYS HE2 H 2.980 0.001 2 673 495 76 LYS HG2 H 1.371 0.001 2 674 495 76 LYS HG3 H 1.040 0.001 2 675 495 76 LYS C C 174.070 0.01 1 676 495 76 LYS CA C 54.450 0.01 1 677 495 76 LYS CB C 37.730 0.01 1 678 495 76 LYS N N 120.430 0.01 1 679 496 77 ASP H H 8.564 0.001 1 680 496 77 ASP HA H 5.033 0.001 1 681 496 77 ASP HB2 H 2.434 0.001 2 682 496 77 ASP HB3 H 2.400 0.001 2 683 496 77 ASP C C 176.250 0.01 1 684 496 77 ASP CA C 52.640 0.01 1 685 496 77 ASP CB C 39.760 0.01 1 686 496 77 ASP N N 121.390 0.01 1 687 497 78 ILE H H 8.174 0.001 1 688 497 78 ILE HA H 4.148 0.001 1 689 497 78 ILE HB H 1.931 0.001 1 690 497 78 ILE HD1 H 0.538 0.001 1 691 497 78 ILE HG12 H 1.561 0.001 2 692 497 78 ILE HG13 H 0.873 0.001 2 693 497 78 ILE HG2 H 0.288 0.001 1 694 497 78 ILE C C 175.380 0.01 1 695 497 78 ILE CA C 60.320 0.01 1 696 497 78 ILE CB C 40.090 0.01 1 697 497 78 ILE N N 123.950 0.01 1 698 498 79 PRO HA H 4.397 0.001 1 699 498 79 PRO HB2 H 1.600 0.001 2 700 498 79 PRO HB3 H 1.330 0.001 2 701 498 79 PRO HD2 H 3.670 0.001 2 702 498 79 PRO HD3 H 3.412 0.001 2 703 498 79 PRO HG2 H 1.600 0.001 2 704 498 79 PRO HG3 H 1.600 0.001 2 705 498 79 PRO C C 174.880 0.01 1 706 498 79 PRO CA C 62.170 0.01 1 707 498 79 PRO CB C 32.120 0.01 1 708 499 80 ASP H H 8.648 0.001 1 709 499 80 ASP HA H 4.417 0.001 1 710 499 80 ASP HB2 H 2.818 0.001 2 711 499 80 ASP HB3 H 2.439 0.001 2 712 499 80 ASP C C 176.950 0.01 1 713 499 80 ASP CA C 54.450 0.01 1 714 499 80 ASP CB C 40.660 0.01 1 715 499 80 ASP N N 118.330 0.01 1 716 500 81 VAL H H 7.489 0.001 1 717 500 81 VAL HA H 4.496 0.001 1 718 500 81 VAL HB H 2.436 0.001 1 719 500 81 VAL HG1 H 0.748 0.001 1 720 500 81 VAL HG2 H 0.575 0.001 1 721 500 81 VAL C C 174.120 0.01 1 722 500 81 VAL CA C 60.100 0.01 1 723 500 81 VAL CB C 31.140 0.01 1 724 500 81 VAL N N 119.920 0.01 1 725 501 82 ALA H H 7.694 0.001 1 726 501 82 ALA HA H 3.778 0.001 1 727 501 82 ALA HB H 1.289 0.001 1 728 501 82 ALA C C 179.770 0.01 1 729 501 82 ALA CA C 53.620 0.01 1 730 501 82 ALA CB C 18.380 0.01 1 731 501 82 ALA N N 122.910 0.01 1 732 502 83 GLY H H 9.511 0.001 1 733 502 83 GLY HA2 H 4.269 0.001 2 734 502 83 GLY HA3 H 3.623 0.001 2 735 502 83 GLY C C 173.710 0.01 1 736 502 83 GLY CA C 44.850 0.01 1 737 502 83 GLY N N 109.620 0.01 1 738 503 84 GLN H H 7.365 0.001 1 739 503 84 GLN HA H 4.502 0.001 1 740 503 84 GLN HB2 H 2.080 0.001 2 741 503 84 GLN HB3 H 2.019 0.001 2 742 503 84 GLN HE21 H 6.986 0.001 2 743 503 84 GLN HE22 H 6.426 0.001 2 744 503 84 GLN HG2 H 2.273 0.001 2 745 503 84 GLN HG3 H 2.237 0.001 2 746 503 84 GLN C C 176.180 0.01 1 747 503 84 GLN CA C 54.710 0.01 1 748 503 84 GLN CB C 30.010 0.01 1 749 503 84 GLN N N 120.230 0.01 1 750 503 84 GLN NE2 N 106.260 0.01 1 751 504 85 THR H H 7.973 0.001 1 752 504 85 THR HA H 4.638 0.001 1 753 504 85 THR HB H 4.080 0.001 1 754 504 85 THR HG2 H 1.309 0.001 1 755 504 85 THR C C 175.440 0.01 1 756 504 85 THR CA C 61.750 0.01 1 757 504 85 THR CB C 70.410 0.01 1 758 504 85 THR N N 110.090 0.01 1 759 505 86 VAL H H 8.544 0.001 1 760 505 86 VAL HA H 3.233 0.001 1 761 505 86 VAL HB H 1.927 0.001 1 762 505 86 VAL HG1 H 0.916 0.001 1 763 505 86 VAL HG2 H 0.738 0.001 1 764 505 86 VAL C C 177.130 0.01 1 765 505 86 VAL CA C 68.040 0.01 1 766 505 86 VAL CB C 31.710 0.01 1 767 505 86 VAL N N 120.080 0.01 1 768 506 87 ASP H H 8.596 0.001 1 769 506 87 ASP HA H 4.185 0.001 1 770 506 87 ASP HB2 H 2.583 0.001 2 771 506 87 ASP HB3 H 2.542 0.001 2 772 506 87 ASP C C 178.760 0.01 1 773 506 87 ASP CA C 57.270 0.01 1 774 506 87 ASP CB C 40.570 0.01 1 775 506 87 ASP N N 116.370 0.01 1 776 507 88 VAL H H 7.086 0.001 1 777 507 88 VAL HA H 3.484 0.001 1 778 507 88 VAL HB H 2.035 0.001 1 779 507 88 VAL HG1 H 0.955 0.001 1 780 507 88 VAL HG2 H 0.910 0.001 1 781 507 88 VAL C C 177.430 0.01 1 782 507 88 VAL CA C 66.530 0.01 1 783 507 88 VAL CB C 32.770 0.01 1 784 507 88 VAL N N 122.250 0.01 1 785 508 89 ALA H H 8.985 0.001 1 786 508 89 ALA HA H 4.518 0.001 1 787 508 89 ALA HB H 1.278 0.001 1 788 508 89 ALA C C 180.660 0.01 1 789 508 89 ALA CA C 55.200 0.01 1 790 508 89 ALA CB C 19.270 0.01 1 791 508 89 ALA N N 123.730 0.01 1 792 509 90 GLN H H 8.383 0.001 1 793 509 90 GLN HA H 3.171 0.001 1 794 509 90 GLN HB2 H 1.925 0.001 2 795 509 90 GLN HB3 H 1.710 0.001 2 796 509 90 GLN HE21 H 6.877 0.001 2 797 509 90 GLN HE22 H 6.340 0.001 2 798 509 90 GLN HG2 H 2.342 0.001 2 799 509 90 GLN HG3 H 2.305 0.001 2 800 509 90 GLN C C 178.000 0.01 1 801 509 90 GLN CA C 59.980 0.01 1 802 509 90 GLN CB C 28.050 0.01 1 803 509 90 GLN N N 114.790 0.01 1 804 509 90 GLN NE2 N 108.970 0.01 1 805 510 91 LYS H H 7.480 0.001 1 806 510 91 LYS HA H 4.083 0.001 1 807 510 91 LYS HB2 H 1.980 0.001 2 808 510 91 LYS HB3 H 1.939 0.001 2 809 510 91 LYS HD2 H 1.688 0.001 2 810 510 91 LYS HE2 H 2.980 0.001 2 811 510 91 LYS HG2 H 1.632 0.001 2 812 510 91 LYS HG3 H 1.442 0.001 2 813 510 91 LYS C C 179.750 0.01 1 814 510 91 LYS CA C 59.950 0.01 1 815 510 91 LYS CB C 31.880 0.01 1 816 510 91 LYS N N 119.600 0.01 1 817 511 92 ASN H H 8.526 0.001 1 818 511 92 ASN HA H 4.668 0.001 1 819 511 92 ASN HB2 H 2.939 0.001 2 820 511 92 ASN HB3 H 2.635 0.001 2 821 511 92 ASN HD21 H 8.071 0.001 2 822 511 92 ASN HD22 H 7.123 0.001 2 823 511 92 ASN C C 179.080 0.01 1 824 511 92 ASN CA C 56.410 0.01 1 825 511 92 ASN CB C 38.460 0.01 1 826 511 92 ASN N N 118.870 0.01 1 827 511 92 ASN ND2 N 116.360 0.01 1 828 512 93 LEU H H 8.868 0.001 1 829 512 93 LEU HA H 4.296 0.001 1 830 512 93 LEU HB2 H 2.223 0.001 2 831 512 93 LEU HB3 H 1.816 0.001 2 832 512 93 LEU HD1 H 0.753 0.001 1 833 512 93 LEU HD2 H 0.630 0.001 1 834 512 93 LEU HG H 1.625 0.001 1 835 512 93 LEU C C 179.790 0.01 1 836 512 93 LEU CA C 59.190 0.01 1 837 512 93 LEU CB C 41.710 0.01 1 838 512 93 LEU N N 121.570 0.01 1 839 513 94 ASN H H 9.012 0.001 1 840 513 94 ASN HA H 5.208 0.001 1 841 513 94 ASN HB2 H 3.315 0.001 2 842 513 94 ASN HB3 H 2.889 0.001 2 843 513 94 ASN HD21 H 8.333 0.001 2 844 513 94 ASN HD22 H 7.609 0.001 2 845 513 94 ASN C C 179.610 0.01 1 846 513 94 ASN CA C 56.410 0.01 1 847 513 94 ASN CB C 40.010 0.01 1 848 513 94 ASN N N 120.300 0.01 1 849 513 94 ASN ND2 N 110.430 0.01 1 850 514 95 VAL H H 7.893 0.001 1 851 514 95 VAL HA H 3.680 0.001 1 852 514 95 VAL HB H 2.349 0.001 1 853 514 95 VAL HG1 H 1.189 0.001 1 854 514 95 VAL HG2 H 0.753 0.001 1 855 514 95 VAL C C 177.700 0.01 1 856 514 95 VAL CA C 66.530 0.01 1 857 514 95 VAL CB C 31.880 0.01 1 858 514 95 VAL N N 122.100 0.01 1 859 515 96 TYR H H 7.434 0.001 1 860 515 96 TYR HA H 4.242 0.001 1 861 515 96 TYR HB2 H 3.266 0.001 2 862 515 96 TYR HB3 H 3.220 0.001 2 863 515 96 TYR HD1 H 7.438 0.001 3 864 515 96 TYR HD2 H 7.438 0.001 3 865 515 96 TYR HE1 H 6.943 0.001 3 866 515 96 TYR HE2 H 6.943 0.001 3 867 515 96 TYR C C 174.730 0.01 1 868 515 96 TYR CA C 59.760 0.01 1 869 515 96 TYR CB C 40.250 0.01 1 870 515 96 TYR N N 117.750 0.01 1 871 516 97 GLY H H 7.782 0.001 1 872 516 97 GLY HA2 H 4.133 0.001 2 873 516 97 GLY HA3 H 3.481 0.001 2 874 516 97 GLY C C 173.540 0.01 1 875 516 97 GLY CA C 44.250 0.01 1 876 516 97 GLY N N 104.500 0.01 1 877 517 98 PHE H H 7.594 0.001 1 878 517 98 PHE HA H 4.863 0.001 1 879 517 98 PHE HB2 H 3.180 0.001 2 880 517 98 PHE HB3 H 2.805 0.001 2 881 517 98 PHE HD1 H 7.534 0.001 3 882 517 98 PHE HD2 H 7.534 0.001 3 883 517 98 PHE HE1 H 7.172 0.001 3 884 517 98 PHE HE2 H 7.172 0.001 3 885 517 98 PHE HZ H 7.029 0.001 1 886 517 98 PHE C C 175.990 0.01 1 887 517 98 PHE CA C 58.740 0.01 1 888 517 98 PHE CB C 39.600 0.01 1 889 517 98 PHE N N 120.320 0.01 1 890 518 99 THR H H 8.212 0.001 1 891 518 99 THR HA H 4.280 0.001 1 892 518 99 THR HB H 4.910 0.001 1 893 518 99 THR HG2 H 1.072 0.001 1 894 518 99 THR C C 173.760 0.01 1 895 518 99 THR CA C 61.600 0.01 1 896 518 99 THR CB C 71.790 0.01 1 897 518 99 THR N N 109.600 0.01 1 898 519 100 LYS H H 7.855 0.001 1 899 519 100 LYS HA H 4.272 0.001 1 900 519 100 LYS HB2 H 1.663 0.001 2 901 519 100 LYS HB3 H 1.525 0.001 2 902 519 100 LYS HD2 H 1.464 0.001 2 903 519 100 LYS HE2 H 2.980 0.001 2 904 519 100 LYS HG2 H 1.326 0.001 2 905 519 100 LYS HG3 H 1.181 0.001 2 906 519 100 LYS C C 173.380 0.01 1 907 519 100 LYS CA C 55.620 0.01 1 908 519 100 LYS CB C 34.150 0.01 1 909 519 100 LYS N N 125.060 0.01 1 910 520 101 PHE H H 8.308 0.001 1 911 520 101 PHE HA H 6.048 0.001 1 912 520 101 PHE HB2 H 3.310 0.001 2 913 520 101 PHE HB3 H 2.683 0.001 2 914 520 101 PHE HD1 H 7.195 0.001 3 915 520 101 PHE HD2 H 7.195 0.001 3 916 520 101 PHE HE1 H 7.080 0.001 3 917 520 101 PHE HE2 H 7.080 0.001 3 918 520 101 PHE C C 175.640 0.01 1 919 520 101 PHE CA C 54.790 0.01 1 920 520 101 PHE CB C 43.420 0.01 1 921 520 101 PHE N N 121.050 0.01 1 922 521 102 SER H H 8.768 0.001 1 923 521 102 SER HA H 4.745 0.001 1 924 521 102 SER HB2 H 4.008 0.001 2 925 521 102 SER HB3 H 3.612 0.001 2 926 521 102 SER C C 173.610 0.01 1 927 521 102 SER CA C 56.820 0.01 1 928 521 102 SER CB C 65.700 0.01 1 929 521 102 SER N N 118.350 0.01 1 930 522 103 GLN H H 8.793 0.001 1 931 522 103 GLN HA H 5.540 0.001 1 932 522 103 GLN HB2 H 1.989 0.001 2 933 522 103 GLN HB3 H 1.889 0.001 2 934 522 103 GLN HE21 H 7.500 0.001 2 935 522 103 GLN HE22 H 6.831 0.001 2 936 522 103 GLN HG2 H 2.240 0.001 2 937 522 103 GLN HG3 H 2.145 0.001 2 938 522 103 GLN C C 174.430 0.01 1 939 522 103 GLN CA C 55.540 0.01 1 940 522 103 GLN CB C 33.180 0.01 1 941 522 103 GLN N N 120.000 0.01 1 942 522 103 GLN NE2 N 111.020 0.01 1 943 523 104 ALA H H 8.837 0.001 1 944 523 104 ALA HA H 4.656 0.001 1 945 523 104 ALA HB H 1.205 0.001 1 946 523 104 ALA C C 175.630 0.01 1 947 523 104 ALA CA C 50.990 0.01 1 948 523 104 ALA CB C 22.200 0.01 1 949 523 104 ALA N N 127.090 0.01 1 950 524 105 SER H H 8.758 0.001 1 951 524 105 SER HA H 5.304 0.001 1 952 524 105 SER HB2 H 4.431 0.001 2 953 524 105 SER HB3 H 3.716 0.001 2 954 524 105 SER C C 174.880 0.01 1 955 524 105 SER CA C 57.690 0.01 1 956 524 105 SER CB C 64.400 0.01 1 957 524 105 SER N N 118.800 0.01 1 958 525 106 VAL H H 8.775 0.001 1 959 525 106 VAL HA H 4.666 0.001 1 960 525 106 VAL HB H 2.054 0.001 1 961 525 106 VAL HG1 H 0.710 0.001 1 962 525 106 VAL HG2 H 0.595 0.001 1 963 525 106 VAL C C 174.140 0.01 1 964 525 106 VAL CA C 59.040 0.01 1 965 525 106 VAL CB C 35.860 0.01 1 966 525 106 VAL N N 119.380 0.01 1 967 526 107 ASP H H 8.475 0.001 1 968 526 107 ASP HA H 4.739 0.001 1 969 526 107 ASP HB2 H 2.619 0.001 2 970 526 107 ASP HB3 H 2.500 0.001 2 971 526 107 ASP C C 175.640 0.01 1 972 526 107 ASP CA C 54.600 0.01 1 973 526 107 ASP CB C 40.900 0.01 1 974 526 107 ASP N N 121.940 0.01 1 975 527 108 SER H H 8.368 0.001 1 976 527 108 SER HA H 4.972 0.001 1 977 527 108 SER HB2 H 3.990 0.001 2 978 527 108 SER HB3 H 3.666 0.001 2 979 527 108 SER C C 172.420 0.01 1 980 527 108 SER CA C 55.690 0.01 1 981 527 108 SER CB C 65.780 0.01 1 982 527 108 SER N N 120.490 0.01 1 983 528 109 PRO HA H 4.420 0.001 1 984 528 109 PRO HB2 H 2.259 0.001 2 985 528 109 PRO HB3 H 1.831 0.001 2 986 528 109 PRO HD2 H 3.529 0.001 2 987 528 109 PRO HD3 H 3.431 0.001 2 988 528 109 PRO HG2 H 2.034 0.001 2 989 528 109 PRO HG3 H 1.992 0.001 2 990 528 109 PRO C C 177.940 0.01 1 991 528 109 PRO CA C 62.540 0.01 1 992 528 109 PRO CB C 32.200 0.01 1 993 529 110 ARG H H 8.372 0.001 1 994 529 110 ARG HA H 4.268 0.001 1 995 529 110 ARG HB2 H 1.396 0.001 2 996 529 110 ARG HB3 H 1.276 0.001 2 997 529 110 ARG HD2 H 3.227 0.001 2 998 529 110 ARG HD3 H 2.957 0.001 2 999 529 110 ARG HE H 7.829 0.001 1 1000 529 110 ARG HG2 H 1.674 0.001 2 1001 529 110 ARG HG3 H 1.621 0.001 2 1002 529 110 ARG C C 174.110 0.01 1 1003 529 110 ARG CA C 58.780 0.01 1 1004 529 110 ARG CB C 28.380 0.01 1 1005 529 110 ARG N N 120.270 0.01 1 1006 529 110 ARG NE N 83.730 0.01 1 1007 530 111 PRO HA H 4.155 0.001 1 1008 530 111 PRO HB2 H 2.280 0.001 2 1009 530 111 PRO HB3 H 1.614 0.001 2 1010 530 111 PRO HD2 H 3.571 0.001 2 1011 530 111 PRO HD3 H 3.534 0.001 2 1012 530 111 PRO HG2 H 1.969 0.001 2 1013 530 111 PRO HG3 H 1.934 0.001 2 1014 530 111 PRO C C 176.210 0.01 1 1015 530 111 PRO CA C 63.480 0.01 1 1016 530 111 PRO CB C 32.440 0.01 1 1017 531 112 ALA H H 8.155 0.001 1 1018 531 112 ALA HA H 3.868 0.001 1 1019 531 112 ALA HB H 1.298 0.001 1 1020 531 112 ALA C C 179.840 0.01 1 1021 531 112 ALA CA C 53.060 0.01 1 1022 531 112 ALA CB C 18.870 0.01 1 1023 531 112 ALA N N 124.160 0.01 1 1024 532 113 GLY H H 9.041 0.001 1 1025 532 113 GLY HA2 H 4.326 0.001 2 1026 532 113 GLY HA3 H 3.419 0.001 2 1027 532 113 GLY C C 173.840 0.01 1 1028 532 113 GLY CA C 44.930 0.01 1 1029 532 113 GLY N N 110.260 0.01 1 1030 533 114 GLU H H 7.893 0.001 1 1031 533 114 GLU HA H 4.184 0.001 1 1032 533 114 GLU HB2 H 1.866 0.001 2 1033 533 114 GLU HB3 H 1.687 0.001 2 1034 533 114 GLU HG2 H 2.169 0.001 2 1035 533 114 GLU HG3 H 1.921 0.001 2 1036 533 114 GLU C C 175.720 0.01 1 1037 533 114 GLU CA C 56.440 0.01 1 1038 533 114 GLU CB C 31.140 0.01 1 1039 533 114 GLU N N 119.760 0.01 1 1040 534 115 VAL H H 9.167 0.001 1 1041 534 115 VAL HA H 4.449 0.001 1 1042 534 115 VAL HB H 2.194 0.001 1 1043 534 115 VAL HG1 H 0.867 0.001 1 1044 534 115 VAL HG2 H 0.810 0.001 1 1045 534 115 VAL C C 177.260 0.01 1 1046 534 115 VAL CA C 62.920 0.01 1 1047 534 115 VAL CB C 31.880 0.01 1 1048 534 115 VAL N N 124.860 0.01 1 1049 535 116 THR H H 9.595 0.001 1 1050 535 116 THR HA H 4.412 0.001 1 1051 535 116 THR HB H 4.189 0.001 1 1052 535 116 THR HG2 H 1.026 0.001 1 1053 535 116 THR C C 174.920 0.01 1 1054 535 116 THR CA C 61.790 0.01 1 1055 535 116 THR CB C 68.790 0.01 1 1056 535 116 THR N N 120.320 0.01 1 1057 536 117 GLY H H 7.664 0.001 1 1058 536 117 GLY HA2 H 4.327 0.001 2 1059 536 117 GLY HA3 H 4.253 0.001 2 1060 536 117 GLY C C 170.670 0.01 1 1061 536 117 GLY CA C 44.210 0.01 1 1062 536 117 GLY N N 111.210 0.01 1 1063 537 118 THR H H 8.332 0.001 1 1064 537 118 THR HA H 5.309 0.001 1 1065 537 118 THR HB H 4.033 0.001 1 1066 537 118 THR HG1 H 5.836 0.001 1 1067 537 118 THR HG2 H 0.877 0.001 1 1068 537 118 THR C C 174.120 0.01 1 1069 537 118 THR CA C 59.380 0.01 1 1070 537 118 THR CB C 73.580 0.01 1 1071 537 118 THR N N 107.510 0.01 1 1072 538 119 ASN H H 8.832 0.001 1 1073 538 119 ASN HA H 4.672 0.001 1 1074 538 119 ASN HB2 H 2.817 0.001 2 1075 538 119 ASN HB3 H 2.460 0.001 2 1076 538 119 ASN HD21 H 7.531 0.001 2 1077 538 119 ASN HD22 H 6.839 0.001 2 1078 538 119 ASN C C 173.460 0.01 1 1079 538 119 ASN CA C 50.460 0.01 1 1080 538 119 ASN CB C 41.960 0.01 1 1081 538 119 ASN N N 117.450 0.01 1 1082 538 119 ASN ND2 N 112.440 0.01 1 1083 539 120 PRO HD2 H 4.310 0.001 2 1084 539 120 PRO HD3 H 4.180 0.001 2 1085 540 121 PRO HA H 4.725 0.001 1 1086 540 121 PRO HB2 H 2.361 0.001 2 1087 540 121 PRO HB3 H 1.764 0.001 2 1088 540 121 PRO HG2 H 1.987 0.001 2 1089 540 121 PRO HG3 H 1.987 0.001 2 1090 540 121 PRO C C 177.030 0.01 1 1091 540 121 PRO CA C 62.320 0.01 1 1092 540 121 PRO CB C 33.500 0.01 1 1093 541 122 ALA H H 8.599 0.001 1 1094 541 122 ALA HA H 3.658 0.001 1 1095 541 122 ALA HB H 1.333 0.001 1 1096 541 122 ALA C C 178.230 0.01 1 1097 541 122 ALA CA C 53.620 0.01 1 1098 541 122 ALA CB C 18.050 0.01 1 1099 541 122 ALA N N 123.110 0.01 1 1100 542 123 GLY H H 9.476 0.001 1 1101 542 123 GLY HA2 H 4.305 0.001 2 1102 542 123 GLY HA3 H 3.646 0.001 2 1103 542 123 GLY C C 174.260 0.01 1 1104 542 123 GLY CA C 44.930 0.01 1 1105 542 123 GLY N N 111.140 0.01 1 1106 543 124 THR H H 7.679 0.001 1 1107 543 124 THR HA H 4.146 0.001 1 1108 543 124 THR HB H 3.885 0.001 1 1109 543 124 THR HG2 H 1.231 0.001 1 1110 543 124 THR C C 173.520 0.01 1 1111 543 124 THR CA C 63.820 0.01 1 1112 543 124 THR CB C 69.520 0.01 1 1113 543 124 THR N N 117.450 0.01 1 1114 544 125 THR H H 8.838 0.001 1 1115 544 125 THR HA H 4.770 0.001 1 1116 544 125 THR HB H 3.919 0.001 1 1117 544 125 THR HG2 H 1.039 0.001 1 1118 544 125 THR C C 174.560 0.01 1 1119 544 125 THR CA C 63.110 0.01 1 1120 544 125 THR CB C 68.790 0.01 1 1121 544 125 THR N N 125.080 0.01 1 1122 545 126 VAL H H 8.759 0.001 1 1123 545 126 VAL HA H 5.038 0.001 1 1124 545 126 VAL HB H 1.952 0.001 1 1125 545 126 VAL HG1 H 1.047 0.001 1 1126 545 126 VAL HG2 H 0.881 0.001 1 1127 545 126 VAL C C 173.080 0.01 1 1128 545 126 VAL CA C 58.060 0.01 1 1129 545 126 VAL CB C 34.150 0.01 1 1130 545 126 VAL N N 121.210 0.01 1 1131 546 127 PRO HA H 4.900 0.001 1 1132 546 127 PRO HB2 H 2.591 0.001 2 1133 546 127 PRO HB3 H 2.172 0.001 2 1134 546 127 PRO HD2 H 3.916 0.001 2 1135 546 127 PRO HD3 H 3.828 0.001 2 1136 546 127 PRO HG2 H 2.400 0.001 2 1137 546 127 PRO HG3 H 2.288 0.001 2 1138 546 127 PRO C C 179.980 0.01 1 1139 546 127 PRO CA C 62.540 0.01 1 1140 546 127 PRO CB C 32.360 0.01 1 1141 547 128 VAL H H 8.599 0.001 1 1142 547 128 VAL HA H 4.026 0.001 1 1143 547 128 VAL HB H 1.908 0.001 1 1144 547 128 VAL HG1 H 0.741 0.001 1 1145 547 128 VAL HG2 H 0.571 0.001 1 1146 547 128 VAL C C 175.470 0.01 1 1147 547 128 VAL CA C 64.420 0.01 1 1148 547 128 VAL CB C 31.310 0.01 1 1149 547 128 VAL N N 121.510 0.01 1 1150 548 129 ASP H H 8.062 0.001 1 1151 548 129 ASP HA H 4.756 0.001 1 1152 548 129 ASP HB2 H 2.753 0.001 2 1153 548 129 ASP HB3 H 2.627 0.001 2 1154 548 129 ASP C C 175.420 0.01 1 1155 548 129 ASP CA C 53.130 0.01 1 1156 548 129 ASP CB C 39.920 0.01 1 1157 548 129 ASP N N 117.490 0.01 1 1158 549 130 SER H H 7.653 0.001 1 1159 549 130 SER HA H 4.388 0.001 1 1160 549 130 SER HB2 H 3.902 0.001 2 1161 549 130 SER HB3 H 3.877 0.001 2 1162 549 130 SER C C 172.000 0.01 1 1163 549 130 SER CA C 58.700 0.01 1 1164 549 130 SER CB C 65.370 0.01 1 1165 549 130 SER N N 115.130 0.01 1 1166 550 131 VAL H H 8.395 0.001 1 1167 550 131 VAL HA H 3.957 0.001 1 1168 550 131 VAL HB H 1.826 0.001 1 1169 550 131 VAL HG1 H 0.871 0.001 1 1170 550 131 VAL HG2 H 0.652 0.001 1 1171 550 131 VAL C C 176.950 0.01 1 1172 550 131 VAL CA C 62.540 0.01 1 1173 550 131 VAL CB C 32.120 0.01 1 1174 550 131 VAL N N 120.770 0.01 1 1175 551 132 ILE H H 8.575 0.001 1 1176 551 132 ILE HA H 4.181 0.001 1 1177 551 132 ILE HB H 2.012 0.001 1 1178 551 132 ILE HD1 H 0.110 0.001 1 1179 551 132 ILE HG12 H 1.165 0.001 2 1180 551 132 ILE HG13 H 1.093 0.001 2 1181 551 132 ILE HG2 H 0.656 0.001 1 1182 551 132 ILE C C 174.260 0.01 1 1183 551 132 ILE CA C 59.950 0.01 1 1184 551 132 ILE CB C 39.030 0.01 1 1185 551 132 ILE N N 130.380 0.01 1 1186 552 133 GLU H H 8.372 0.001 1 1187 552 133 GLU HA H 4.698 0.001 1 1188 552 133 GLU HB2 H 1.795 0.001 2 1189 552 133 GLU HB3 H 1.605 0.001 2 1190 552 133 GLU HG2 H 2.335 0.001 2 1191 552 133 GLU HG3 H 1.982 0.001 2 1192 552 133 GLU C C 176.180 0.01 1 1193 552 133 GLU CA C 54.860 0.01 1 1194 552 133 GLU CB C 32.120 0.01 1 1195 552 133 GLU N N 127.500 0.01 1 1196 553 134 LEU H H 9.130 0.001 1 1197 553 134 LEU HA H 4.312 0.001 1 1198 553 134 LEU HB2 H 1.870 0.001 2 1199 553 134 LEU HB3 H 1.755 0.001 2 1200 553 134 LEU HD1 H 0.883 0.001 1 1201 553 134 LEU HD2 H 0.667 0.001 1 1202 553 134 LEU HG H 1.228 0.001 1 1203 553 134 LEU C C 174.960 0.01 1 1204 553 134 LEU CA C 55.240 0.01 1 1205 553 134 LEU CB C 42.200 0.01 1 1206 553 134 LEU N N 130.300 0.01 1 1207 554 135 GLN H H 8.334 0.001 1 1208 554 135 GLN HA H 4.884 0.001 1 1209 554 135 GLN HB2 H 1.596 0.001 2 1210 554 135 GLN HB3 H 1.209 0.001 2 1211 554 135 GLN HE21 H 7.095 0.001 2 1212 554 135 GLN HE22 H 6.976 0.001 2 1213 554 135 GLN HG2 H 1.962 0.001 2 1214 554 135 GLN HG3 H 1.898 0.001 2 1215 554 135 GLN C C 175.150 0.01 1 1216 554 135 GLN CA C 54.710 0.01 1 1217 554 135 GLN CB C 27.570 0.01 1 1218 554 135 GLN N N 123.870 0.01 1 1219 554 135 GLN NE2 N 111.960 0.01 1 1220 555 136 VAL H H 9.022 0.001 1 1221 555 136 VAL HA H 4.435 0.001 1 1222 555 136 VAL HB H 1.786 0.001 1 1223 555 136 VAL HG1 H 0.710 0.001 1 1224 555 136 VAL HG2 H 0.600 0.001 1 1225 555 136 VAL C C 175.400 0.01 1 1226 555 136 VAL CA C 61.410 0.01 1 1227 555 136 VAL CB C 34.720 0.01 1 1228 555 136 VAL N N 125.300 0.01 1 1229 556 137 SER H H 8.760 0.001 1 1230 556 137 SER HA H 4.439 0.001 1 1231 556 137 SER HB2 H 3.665 0.001 2 1232 556 137 SER HB3 H 3.516 0.001 2 1233 556 137 SER C C 176.040 0.01 1 1234 556 137 SER CA C 58.480 0.01 1 1235 556 137 SER CB C 63.340 0.01 1 1236 556 137 SER N N 122.010 0.01 1 1237 557 138 LYS H H 8.610 0.001 1 1238 557 138 LYS HA H 4.131 0.001 1 1239 557 138 LYS HB2 H 1.737 0.001 2 1240 557 138 LYS HB3 H 1.703 0.001 2 1241 557 138 LYS HD2 H 1.555 0.001 2 1242 557 138 LYS HE2 H 2.980 0.001 2 1243 557 138 LYS HG2 H 1.387 0.001 2 1244 557 138 LYS HG3 H 1.329 0.001 2 1245 557 138 LYS C C 179.770 0.01 1 1246 557 138 LYS CA C 58.520 0.01 1 1247 557 138 LYS CB C 34.310 0.01 1 1248 557 138 LYS N N 135.800 0.01 1 stop_ save_