data_16734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the PASTA domain 3 and 4 of Mycobacterium tuberculosis of PknB ; _BMRB_accession_number 16734 _BMRB_flat_file_name bmr16734.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" 734 "13C chemical shifts" 378 "15N chemical shifts" 148 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' 16733 'PASTA domain 2 and 3 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_PASTA34 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $PknB_PASTA34 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_PASTA34 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PknB_PASTA34 _Molecular_mass 14203.956 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; GHMGPATKDIPDVAGQTVDV AQKNLNVYGFTKFSQASVDS PRPAGEVTGTNPPAGTTVPV DSVIELQVSKGNQFVMPDLS GMFWVDAEPRLRALGWTGML DKGADVDAGGSQHNRVVYQN PPAGTGVNRDGIITLRFGQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 GLY 5 PRO 6 ALA 7 THR 8 LYS 9 ASP 10 ILE 11 PRO 12 ASP 13 VAL 14 ALA 15 GLY 16 GLN 17 THR 18 VAL 19 ASP 20 VAL 21 ALA 22 GLN 23 LYS 24 ASN 25 LEU 26 ASN 27 VAL 28 TYR 29 GLY 30 PHE 31 THR 32 LYS 33 PHE 34 SER 35 GLN 36 ALA 37 SER 38 VAL 39 ASP 40 SER 41 PRO 42 ARG 43 PRO 44 ALA 45 GLY 46 GLU 47 VAL 48 THR 49 GLY 50 THR 51 ASN 52 PRO 53 PRO 54 ALA 55 GLY 56 THR 57 THR 58 VAL 59 PRO 60 VAL 61 ASP 62 SER 63 VAL 64 ILE 65 GLU 66 LEU 67 GLN 68 VAL 69 SER 70 LYS 71 GLY 72 ASN 73 GLN 74 PHE 75 VAL 76 MET 77 PRO 78 ASP 79 LEU 80 SER 81 GLY 82 MET 83 PHE 84 TRP 85 VAL 86 ASP 87 ALA 88 GLU 89 PRO 90 ARG 91 LEU 92 ARG 93 ALA 94 LEU 95 GLY 96 TRP 97 THR 98 GLY 99 MET 100 LEU 101 ASP 102 LYS 103 GLY 104 ALA 105 ASP 106 VAL 107 ASP 108 ALA 109 GLY 110 GLY 111 SER 112 GLN 113 HIS 114 ASN 115 ARG 116 VAL 117 VAL 118 TYR 119 GLN 120 ASN 121 PRO 122 PRO 123 ALA 124 GLY 125 THR 126 GLY 127 VAL 128 ASN 129 ARG 130 ASP 131 GLY 132 ILE 133 ILE 134 THR 135 LEU 136 ARG 137 PHE 138 GLY 139 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KUF "Nmr Structure Of The Pasta Domain 3 And 4 Of Mycobacterium Tuberculosis Of Pknb" 100.00 139 100.00 100.00 7.61e-95 PDB 3OUV "Semet Derivative Of L512m Mutant Of Pasta Domain 3 Of Mycobacterium Tuberculosis Pknb" 51.08 71 98.59 98.59 8.99e-40 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_PASTA34 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37Rv Rv0014c 'Residues 491 to 626' 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_PASTA34 '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_PASTA34 0.6 mM '[U-100% 15N]' 'sodium acetate' 20 mM 'natural abundance' H2O 5.0 % 'natural abundance' D2O 95 % '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_PASTA34 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 1 491 4 GLY H H 8.395 0.001 1 2 491 4 GLY HA2 H 4.024 0.001 2 3 491 4 GLY HA3 H 3.693 0.001 2 4 491 4 GLY C C 171.550 0.01 1 5 491 4 GLY CA C 44.400 0.01 1 6 491 4 GLY N N 110.800 0.01 1 7 492 5 PRO HA H 4.417 0.001 1 8 492 5 PRO HB2 H 2.286 0.001 2 9 492 5 PRO HB3 H 1.912 0.001 2 10 492 5 PRO HD2 H 3.590 0.001 2 11 492 5 PRO HD3 H 3.590 0.001 2 12 492 5 PRO HG2 H 2.030 0.001 2 13 492 5 PRO HG3 H 2.030 0.001 2 14 492 5 PRO C C 176.690 0.01 1 15 492 5 PRO CA C 62.850 0.01 1 16 492 5 PRO CB C 32.440 0.01 1 17 493 6 ALA H H 8.620 0.001 1 18 493 6 ALA HA H 4.333 0.001 1 19 493 6 ALA HB H 1.399 0.001 1 20 493 6 ALA C C 177.330 0.01 1 21 493 6 ALA CA C 52.810 0.01 1 22 493 6 ALA CB C 19.320 0.01 1 23 493 6 ALA N N 124.460 0.01 1 24 494 7 THR H H 8.076 0.001 1 25 494 7 THR HA H 5.021 0.001 1 26 494 7 THR HB H 3.813 0.001 1 27 494 7 THR HG2 H 0.960 0.001 1 28 494 7 THR C C 173.860 0.01 1 29 494 7 THR CA C 59.340 0.01 1 30 494 7 THR CB C 71.890 0.01 1 31 494 7 THR N N 111.170 0.01 1 32 495 8 LYS H H 8.870 0.001 1 33 495 8 LYS HA H 4.639 0.001 1 34 495 8 LYS HB2 H 1.825 0.001 2 35 495 8 LYS HB3 H 1.586 0.001 2 36 495 8 LYS HD2 H 1.550 0.001 2 37 495 8 LYS HE2 H 2.980 0.001 2 38 495 8 LYS HG2 H 1.371 0.001 2 39 495 8 LYS HG3 H 1.040 0.001 2 40 495 8 LYS C C 174.120 0.01 1 41 495 8 LYS CA C 54.520 0.01 1 42 495 8 LYS CB C 37.770 0.01 1 43 495 8 LYS N N 120.650 0.01 1 44 496 9 ASP H H 8.566 0.001 1 45 496 9 ASP HA H 5.033 0.001 1 46 496 9 ASP HB2 H 2.455 0.001 2 47 496 9 ASP HB3 H 2.375 0.001 2 48 496 9 ASP C C 176.240 0.01 1 49 496 9 ASP CA C 52.650 0.01 1 50 496 9 ASP CB C 39.610 0.01 1 51 496 9 ASP N N 121.390 0.01 1 52 497 10 ILE H H 8.192 0.001 1 53 497 10 ILE HA H 3.910 0.001 1 54 497 10 ILE HB H 1.931 0.001 1 55 497 10 ILE HD1 H 0.538 0.001 1 56 497 10 ILE HG12 H 1.561 0.001 2 57 497 10 ILE HG13 H 0.876 0.001 2 58 497 10 ILE HG2 H 0.288 0.001 1 59 497 10 ILE C C 175.270 0.01 1 60 497 10 ILE CA C 60.320 0.01 1 61 497 10 ILE CB C 39.900 0.01 1 62 497 10 ILE N N 123.970 0.01 1 63 498 11 PRO HA H 4.397 0.001 1 64 498 11 PRO HB2 H 1.600 0.001 2 65 498 11 PRO HB3 H 1.330 0.001 2 66 498 11 PRO HD2 H 3.640 0.001 2 67 498 11 PRO HD3 H 3.479 0.001 2 68 498 11 PRO HG2 H 1.600 0.001 2 69 498 11 PRO HG3 H 1.600 0.001 2 70 498 11 PRO C C 174.860 0.01 1 71 498 11 PRO CA C 62.110 0.01 1 72 498 11 PRO CB C 31.940 0.01 1 73 499 12 ASP H H 8.659 0.001 1 74 499 12 ASP HA H 4.422 0.001 1 75 499 12 ASP HB2 H 2.818 0.001 2 76 499 12 ASP HB3 H 2.439 0.001 2 77 499 12 ASP C C 176.920 0.01 1 78 499 12 ASP CA C 54.480 0.01 1 79 499 12 ASP CB C 40.650 0.01 1 80 499 12 ASP N N 118.370 0.01 1 81 500 13 VAL H H 7.436 0.001 1 82 500 13 VAL HA H 4.508 0.001 1 83 500 13 VAL HB H 2.436 0.001 1 84 500 13 VAL HG1 H 0.748 0.001 1 85 500 13 VAL HG2 H 0.575 0.001 1 86 500 13 VAL C C 174.070 0.01 1 87 500 13 VAL CA C 60.030 0.01 1 88 500 13 VAL CB C 31.140 0.01 1 89 500 13 VAL N N 119.850 0.01 1 90 501 14 ALA H H 7.710 0.001 1 91 501 14 ALA HA H 3.807 0.001 1 92 501 14 ALA HB H 1.289 0.001 1 93 501 14 ALA C C 179.660 0.01 1 94 501 14 ALA CA C 53.670 0.01 1 95 501 14 ALA CB C 18.520 0.01 1 96 501 14 ALA N N 122.920 0.01 1 97 502 15 GLY H H 9.399 0.001 1 98 502 15 GLY HA2 H 4.294 0.001 2 99 502 15 GLY HA3 H 3.639 0.001 2 100 502 15 GLY C C 173.810 0.01 1 101 502 15 GLY CA C 44.810 0.01 1 102 502 15 GLY N N 109.700 0.01 1 103 503 16 GLN H H 7.360 0.001 1 104 503 16 GLN HA H 4.546 0.001 1 105 503 16 GLN HB2 H 2.080 0.001 2 106 503 16 GLN HB3 H 1.980 0.001 2 107 503 16 GLN HE21 H 6.986 0.001 2 108 503 16 GLN HE22 H 6.426 0.001 2 109 503 16 GLN HG2 H 2.273 0.001 2 110 503 16 GLN HG3 H 2.237 0.001 2 111 503 16 GLN C C 176.070 0.01 1 112 503 16 GLN CA C 54.690 0.01 1 113 503 16 GLN CB C 30.020 0.01 1 114 503 16 GLN N N 120.340 0.01 1 115 503 16 GLN NE2 N 106.310 0.01 1 116 504 17 THR H H 7.951 0.001 1 117 504 17 THR HA H 4.608 0.001 1 118 504 17 THR HB H 4.080 0.001 1 119 504 17 THR HG2 H 1.309 0.001 1 120 504 17 THR C C 175.400 0.01 1 121 504 17 THR CA C 61.830 0.01 1 122 504 17 THR CB C 70.050 0.01 1 123 504 17 THR N N 110.000 0.01 1 124 505 18 VAL H H 8.586 0.001 1 125 505 18 VAL HA H 3.265 0.001 1 126 505 18 VAL HB H 1.927 0.001 1 127 505 18 VAL HG1 H 0.921 0.001 1 128 505 18 VAL HG2 H 0.743 0.001 1 129 505 18 VAL C C 177.140 0.01 1 130 505 18 VAL CA C 67.940 0.01 1 131 505 18 VAL CB C 31.780 0.01 1 132 505 18 VAL N N 120.100 0.01 1 133 506 19 ASP H H 8.574 0.001 1 134 506 19 ASP HA H 4.185 0.001 1 135 506 19 ASP HB2 H 2.583 0.001 2 136 506 19 ASP HB3 H 2.542 0.001 2 137 506 19 ASP C C 178.750 0.01 1 138 506 19 ASP CA C 57.260 0.01 1 139 506 19 ASP CB C 40.650 0.01 1 140 506 19 ASP N N 116.400 0.01 1 141 507 20 VAL H H 7.111 0.001 1 142 507 20 VAL HA H 3.484 0.001 1 143 507 20 VAL HB H 2.035 0.001 1 144 507 20 VAL HG1 H 0.955 0.001 1 145 507 20 VAL HG2 H 0.910 0.001 1 146 507 20 VAL C C 177.380 0.01 1 147 507 20 VAL CA C 66.560 0.01 1 148 507 20 VAL CB C 29.090 0.01 1 149 507 20 VAL N N 122.250 0.01 1 150 508 21 ALA H H 8.994 0.001 1 151 508 21 ALA HA H 4.518 0.001 1 152 508 21 ALA HB H 1.278 0.001 1 153 508 21 ALA C C 180.600 0.01 1 154 508 21 ALA CA C 55.220 0.01 1 155 508 21 ALA CB C 19.020 0.01 1 156 508 21 ALA N N 123.720 0.01 1 157 509 22 GLN H H 8.364 0.001 1 158 509 22 GLN HA H 3.153 0.001 1 159 509 22 GLN HB2 H 1.925 0.001 2 160 509 22 GLN HB3 H 1.710 0.001 2 161 509 22 GLN HE21 H 6.862 0.001 2 162 509 22 GLN HE22 H 6.395 0.001 2 163 509 22 GLN HG2 H 2.328 0.001 2 164 509 22 GLN HG3 H 2.305 0.001 2 165 509 22 GLN C C 178.000 0.01 1 166 509 22 GLN CA C 59.990 0.01 1 167 509 22 GLN CB C 28.050 0.01 1 168 509 22 GLN N N 114.800 0.01 1 169 509 22 GLN NE2 N 108.900 0.01 1 170 510 23 LYS H H 7.490 0.001 1 171 510 23 LYS HA H 4.083 0.001 1 172 510 23 LYS HB2 H 1.980 0.001 2 173 510 23 LYS HB3 H 1.939 0.001 2 174 510 23 LYS HD2 H 1.688 0.001 2 175 510 23 LYS HE2 H 2.980 0.001 2 176 510 23 LYS HG2 H 1.632 0.001 2 177 510 23 LYS HG3 H 1.442 0.001 2 178 510 23 LYS C C 179.770 0.01 1 179 510 23 LYS CA C 60.070 0.01 1 180 510 23 LYS CB C 31.960 0.01 1 181 510 23 LYS N N 119.640 0.01 1 182 511 24 ASN H H 8.543 0.001 1 183 511 24 ASN HA H 4.668 0.001 1 184 511 24 ASN HB2 H 2.950 0.001 2 185 511 24 ASN HB3 H 2.635 0.001 2 186 511 24 ASN HD21 H 8.052 0.001 2 187 511 24 ASN HD22 H 7.134 0.001 2 188 511 24 ASN C C 179.020 0.01 1 189 511 24 ASN CA C 56.440 0.01 1 190 511 24 ASN CB C 38.430 0.01 1 191 511 24 ASN N N 118.860 0.01 1 192 511 24 ASN ND2 N 116.340 0.01 1 193 512 25 LEU H H 8.862 0.001 1 194 512 25 LEU HA H 4.296 0.001 1 195 512 25 LEU HB2 H 2.223 0.001 2 196 512 25 LEU HB3 H 1.816 0.001 2 197 512 25 LEU HD1 H 0.753 0.001 1 198 512 25 LEU HD2 H 0.630 0.001 1 199 512 25 LEU HG H 1.625 0.001 1 200 512 25 LEU C C 179.770 0.01 1 201 512 25 LEU CA C 59.130 0.01 1 202 512 25 LEU CB C 41.710 0.01 1 203 512 25 LEU N N 121.510 0.01 1 204 513 26 ASN H H 8.986 0.001 1 205 513 26 ASN HA H 5.247 0.001 1 206 513 26 ASN HB2 H 3.315 0.001 2 207 513 26 ASN HB3 H 2.901 0.001 2 208 513 26 ASN HD21 H 8.294 0.001 2 209 513 26 ASN HD22 H 7.609 0.001 2 210 513 26 ASN C C 179.650 0.01 1 211 513 26 ASN CA C 56.480 0.01 1 212 513 26 ASN CB C 39.950 0.01 1 213 513 26 ASN N N 120.280 0.01 1 214 513 26 ASN ND2 N 110.500 0.01 1 215 514 27 VAL H H 7.928 0.001 1 216 514 27 VAL HA H 3.693 0.001 1 217 514 27 VAL HB H 2.349 0.001 1 218 514 27 VAL HG1 H 1.189 0.001 1 219 514 27 VAL HG2 H 0.753 0.001 1 220 514 27 VAL C C 177.710 0.01 1 221 514 27 VAL CA C 66.520 0.01 1 222 514 27 VAL CB C 29.570 0.01 1 223 514 27 VAL N N 122.190 0.01 1 224 515 28 TYR H H 7.448 0.001 1 225 515 28 TYR HA H 4.242 0.001 1 226 515 28 TYR HB2 H 3.266 0.001 2 227 515 28 TYR HB3 H 3.220 0.001 2 228 515 28 TYR HD1 H 7.438 0.001 3 229 515 28 TYR HD2 H 7.438 0.001 3 230 515 28 TYR HE1 H 6.943 0.001 3 231 515 28 TYR HE2 H 6.943 0.001 3 232 515 28 TYR C C 174.720 0.01 1 233 515 28 TYR CA C 59.740 0.01 1 234 515 28 TYR CB C 33.880 0.01 1 235 515 28 TYR N N 117.820 0.01 1 236 516 29 GLY H H 7.788 0.001 1 237 516 29 GLY HA2 H 4.149 0.001 2 238 516 29 GLY HA3 H 3.481 0.001 2 239 516 29 GLY C C 173.550 0.01 1 240 516 29 GLY CA C 44.200 0.01 1 241 516 29 GLY N N 104.470 0.01 1 242 517 30 PHE H H 7.624 0.001 1 243 517 30 PHE HA H 4.863 0.001 1 244 517 30 PHE HB2 H 3.180 0.001 2 245 517 30 PHE HB3 H 2.805 0.001 2 246 517 30 PHE HD1 H 7.524 0.001 3 247 517 30 PHE HD2 H 7.524 0.001 3 248 517 30 PHE HE1 H 7.172 0.001 3 249 517 30 PHE HE2 H 7.172 0.001 3 250 517 30 PHE HZ H 7.006 0.001 1 251 517 30 PHE C C 176.020 0.01 1 252 517 30 PHE CA C 58.770 0.01 1 253 517 30 PHE CB C 39.470 0.01 1 254 517 30 PHE N N 120.280 0.01 1 255 518 31 THR H H 8.169 0.001 1 256 518 31 THR HA H 4.280 0.001 1 257 518 31 THR HB H 4.910 0.001 1 258 518 31 THR HG2 H 1.081 0.001 1 259 518 31 THR C C 173.720 0.01 1 260 518 31 THR CA C 61.620 0.01 1 261 518 31 THR CB C 71.830 0.01 1 262 518 31 THR N N 109.390 0.01 1 263 519 32 LYS H H 7.889 0.001 1 264 519 32 LYS HA H 4.290 0.001 1 265 519 32 LYS HB2 H 1.663 0.001 2 266 519 32 LYS HB3 H 1.525 0.001 2 267 519 32 LYS HD2 H 1.464 0.001 2 268 519 32 LYS HE2 H 2.980 0.001 2 269 519 32 LYS HG2 H 1.326 0.001 2 270 519 32 LYS HG3 H 1.181 0.001 2 271 519 32 LYS C C 173.360 0.01 1 272 519 32 LYS CA C 55.790 0.01 1 273 519 32 LYS CB C 34.200 0.01 1 274 519 32 LYS N N 125.140 0.01 1 275 520 33 PHE H H 8.301 0.001 1 276 520 33 PHE HA H 6.023 0.001 1 277 520 33 PHE HB2 H 3.310 0.001 2 278 520 33 PHE HB3 H 2.691 0.001 2 279 520 33 PHE HD1 H 7.195 0.001 3 280 520 33 PHE HD2 H 7.195 0.001 3 281 520 33 PHE HE1 H 7.080 0.001 3 282 520 33 PHE HE2 H 7.080 0.001 3 283 520 33 PHE HZ H 7.020 0.001 1 284 520 33 PHE C C 175.830 0.01 1 285 520 33 PHE CA C 55.130 0.01 1 286 520 33 PHE CB C 43.370 0.01 1 287 520 33 PHE N N 121.020 0.01 1 288 521 34 SER H H 8.784 0.001 1 289 521 34 SER HA H 4.745 0.001 1 290 521 34 SER HB2 H 4.008 0.001 2 291 521 34 SER HB3 H 3.612 0.001 2 292 521 34 SER C C 173.600 0.01 1 293 521 34 SER CA C 56.730 0.01 1 294 521 34 SER CB C 65.520 0.01 1 295 521 34 SER N N 118.310 0.01 1 296 522 35 GLN H H 8.784 0.001 1 297 522 35 GLN HA H 5.512 0.001 1 298 522 35 GLN HB2 H 1.989 0.001 2 299 522 35 GLN HB3 H 1.875 0.001 2 300 522 35 GLN HE21 H 7.500 0.001 2 301 522 35 GLN HE22 H 6.831 0.001 2 302 522 35 GLN HG2 H 2.240 0.001 2 303 522 35 GLN HG3 H 2.145 0.001 2 304 522 35 GLN C C 174.430 0.01 1 305 522 35 GLN CA C 55.580 0.01 1 306 522 35 GLN CB C 33.000 0.01 1 307 522 35 GLN N N 119.480 0.01 1 308 522 35 GLN NE2 N 111.090 0.01 1 309 523 36 ALA H H 8.846 0.001 1 310 523 36 ALA HA H 4.656 0.001 1 311 523 36 ALA HB H 1.190 0.001 1 312 523 36 ALA C C 175.640 0.01 1 313 523 36 ALA CA C 51.010 0.01 1 314 523 36 ALA CB C 22.140 0.01 1 315 523 36 ALA N N 126.740 0.01 1 316 524 37 SER H H 8.823 0.001 1 317 524 37 SER HA H 5.267 0.001 1 318 524 37 SER HB2 H 3.721 0.001 2 319 524 37 SER HB3 H 3.690 0.001 2 320 524 37 SER C C 174.930 0.01 1 321 524 37 SER CA C 57.790 0.01 1 322 524 37 SER CB C 63.760 0.01 1 323 524 37 SER N N 119.230 0.01 1 324 525 38 VAL H H 8.698 0.001 1 325 525 38 VAL HA H 4.735 0.001 1 326 525 38 VAL HB H 2.105 0.001 1 327 525 38 VAL HG1 H 0.719 0.001 1 328 525 38 VAL HG2 H 0.614 0.001 1 329 525 38 VAL C C 174.450 0.01 1 330 525 38 VAL CA C 58.890 0.01 1 331 525 38 VAL CB C 35.640 0.01 1 332 525 38 VAL N N 118.190 0.01 1 333 526 39 ASP H H 8.519 0.001 1 334 526 39 ASP HA H 4.999 0.001 1 335 526 39 ASP HB2 H 2.601 0.001 2 336 526 39 ASP HB3 H 2.420 0.001 2 337 526 39 ASP C C 176.100 0.01 1 338 526 39 ASP CA C 54.850 0.01 1 339 526 39 ASP CB C 40.990 0.01 1 340 526 39 ASP N N 123.970 0.01 1 341 527 40 SER H H 7.866 0.001 1 342 527 40 SER HA H 4.776 0.001 1 343 527 40 SER HB2 H 4.057 0.001 2 344 527 40 SER HB3 H 3.700 0.001 2 345 527 40 SER C C 173.410 0.01 1 346 527 40 SER CA C 56.440 0.01 1 347 527 40 SER CB C 64.100 0.01 1 348 527 40 SER N N 117.940 0.01 1 349 528 41 PRO HA H 4.150 0.001 1 350 528 41 PRO C C 178.020 0.01 1 351 528 41 PRO CA C 61.950 0.01 1 352 528 41 PRO CB C 31.960 0.01 1 353 529 42 ARG H H 8.613 0.001 1 354 529 42 ARG HA H 4.268 0.001 1 355 529 42 ARG HB2 H 1.796 0.001 2 356 529 42 ARG HB3 H 1.728 0.001 2 357 529 42 ARG HD2 H 3.227 0.001 2 358 529 42 ARG HD3 H 3.035 0.001 2 359 529 42 ARG HE H 7.985 0.001 1 360 529 42 ARG HG2 H 1.616 0.001 2 361 529 42 ARG HG3 H 1.447 0.001 2 362 529 42 ARG C C 174.300 0.01 1 363 529 42 ARG CA C 54.070 0.01 1 364 529 42 ARG CB C 26.940 0.01 1 365 529 42 ARG N N 122.060 0.01 1 366 529 42 ARG NE N 83.420 0.01 1 367 530 43 PRO HA H 4.169 0.001 1 368 530 43 PRO HB2 H 2.280 0.001 2 369 530 43 PRO HB3 H 1.648 0.001 2 370 530 43 PRO HD2 H 3.792 0.001 2 371 530 43 PRO HD3 H 3.696 0.001 2 372 530 43 PRO HG2 H 2.040 0.001 2 373 530 43 PRO HG3 H 1.934 0.001 2 374 530 43 PRO C C 175.000 0.01 1 375 530 43 PRO CA C 62.930 0.01 1 376 530 43 PRO CB C 32.440 0.01 1 377 531 44 ALA H H 8.613 0.001 1 378 531 44 ALA HA H 3.765 0.001 1 379 531 44 ALA HB H 1.257 0.001 1 380 531 44 ALA C C 179.590 0.01 1 381 531 44 ALA CA C 52.890 0.01 1 382 531 44 ALA CB C 18.140 0.01 1 383 531 44 ALA N N 124.090 0.01 1 384 532 45 GLY H H 8.519 0.001 1 385 532 45 GLY HA2 H 4.366 0.001 2 386 532 45 GLY HA3 H 3.419 0.001 2 387 532 45 GLY C C 173.550 0.01 1 388 532 45 GLY CA C 45.100 0.01 1 389 532 45 GLY N N 109.630 0.01 1 390 533 46 GLU H H 8.006 0.001 1 391 533 46 GLU HA H 4.107 0.001 1 392 533 46 GLU HB2 H 1.917 0.001 2 393 533 46 GLU HB3 H 1.792 0.001 2 394 533 46 GLU HG2 H 2.044 0.001 2 395 533 46 GLU HG3 H 1.997 0.001 2 396 533 46 GLU C C 175.740 0.01 1 397 533 46 GLU CA C 56.970 0.01 1 398 533 46 GLU CB C 31.800 0.01 1 399 533 46 GLU N N 121.020 0.01 1 400 534 47 VAL H H 9.228 0.001 1 401 534 47 VAL HA H 4.534 0.001 1 402 534 47 VAL HB H 2.244 0.001 1 403 534 47 VAL HG1 H 0.881 0.001 1 404 534 47 VAL HG2 H 0.810 0.001 1 405 534 47 VAL C C 177.470 0.01 1 406 534 47 VAL CA C 62.930 0.01 1 407 534 47 VAL CB C 31.720 0.01 1 408 534 47 VAL N N 126.800 0.01 1 409 535 48 THR H H 9.508 0.001 1 410 535 48 THR HA H 4.450 0.001 1 411 535 48 THR HB H 4.189 0.001 1 412 535 48 THR HG2 H 1.026 0.001 1 413 535 48 THR C C 175.000 0.01 1 414 535 48 THR CA C 62.110 0.01 1 415 535 48 THR CB C 68.160 0.01 1 416 535 48 THR N N 120.220 0.01 1 417 536 49 GLY H H 7.648 0.001 1 418 536 49 GLY HA2 H 4.327 0.001 2 419 536 49 GLY HA3 H 4.291 0.001 2 420 536 49 GLY C C 170.660 0.01 1 421 536 49 GLY CA C 44.240 0.01 1 422 536 49 GLY N N 110.740 0.01 1 423 537 50 THR H H 8.340 0.001 1 424 537 50 THR HA H 5.289 0.001 1 425 537 50 THR HB H 4.033 0.001 1 426 537 50 THR HG2 H 0.891 0.001 1 427 537 50 THR C C 174.030 0.01 1 428 537 50 THR CA C 59.500 0.01 1 429 537 50 THR CB C 73.030 0.01 1 430 537 50 THR N N 107.540 0.01 1 431 538 51 ASN H H 8.823 0.001 1 432 538 51 ASN HA H 4.672 0.001 1 433 538 51 ASN HB2 H 2.831 0.001 2 434 538 51 ASN HB3 H 2.482 0.001 2 435 538 51 ASN HD21 H 7.531 0.001 2 436 538 51 ASN HD22 H 6.839 0.001 2 437 538 51 ASN C C 174.200 0.01 1 438 538 51 ASN CA C 50.480 0.01 1 439 538 51 ASN CB C 41.910 0.01 1 440 538 51 ASN N N 117.450 0.01 1 441 538 51 ASN ND2 N 112.400 0.01 1 442 539 52 PRO HD2 H 4.310 0.001 2 443 539 52 PRO HD3 H 4.180 0.001 2 444 540 53 PRO HA H 4.725 0.001 1 445 540 53 PRO HB2 H 2.361 0.001 2 446 540 53 PRO HB3 H 1.764 0.001 2 447 540 53 PRO HG2 H 1.987 0.001 2 448 540 53 PRO HG3 H 1.987 0.001 2 449 540 53 PRO C C 177.020 0.01 1 450 540 53 PRO CA C 62.310 0.01 1 451 540 53 PRO CB C 33.720 0.01 1 452 541 54 ALA H H 8.613 0.001 1 453 541 54 ALA HA H 3.658 0.001 1 454 541 54 ALA HB H 1.333 0.001 1 455 541 54 ALA C C 178.210 0.01 1 456 541 54 ALA CA C 53.710 0.01 1 457 541 54 ALA CB C 18.220 0.01 1 458 541 54 ALA N N 123.100 0.01 1 459 542 55 GLY H H 9.486 0.001 1 460 542 55 GLY HA2 H 4.305 0.001 2 461 542 55 GLY HA3 H 3.646 0.001 2 462 542 55 GLY C C 174.220 0.01 1 463 542 55 GLY CA C 44.980 0.01 1 464 542 55 GLY N N 111.170 0.01 1 465 543 56 THR H H 7.679 0.001 1 466 543 56 THR HA H 4.146 0.001 1 467 543 56 THR HB H 3.885 0.001 1 468 543 56 THR HG2 H 1.231 0.001 1 469 543 56 THR C C 173.560 0.01 1 470 543 56 THR CA C 63.870 0.01 1 471 543 56 THR CB C 69.280 0.01 1 472 543 56 THR N N 117.450 0.01 1 473 544 57 THR H H 8.838 0.001 1 474 544 57 THR HA H 4.770 0.001 1 475 544 57 THR HB H 3.919 0.001 1 476 544 57 THR HG2 H 1.231 0.001 1 477 544 57 THR C C 174.570 0.01 1 478 544 57 THR CA C 63.010 0.01 1 479 544 57 THR CB C 68.800 0.01 1 480 544 57 THR N N 125.080 0.01 1 481 545 58 VAL H H 8.776 0.001 1 482 545 58 VAL HA H 5.083 0.001 1 483 545 58 VAL HB H 2.580 0.001 1 484 545 58 VAL HG1 H 1.047 0.001 1 485 545 58 VAL HG2 H 0.881 0.001 1 486 545 58 VAL C C 173.100 0.01 1 487 545 58 VAL CA C 58.150 0.01 1 488 545 58 VAL CB C 34.240 0.01 1 489 545 58 VAL N N 121.200 0.01 1 490 546 59 PRO HA H 4.900 0.001 1 491 546 59 PRO HB2 H 2.591 0.001 2 492 546 59 PRO HB3 H 2.172 0.001 2 493 546 59 PRO HD2 H 3.916 0.001 2 494 546 59 PRO HD3 H 3.828 0.001 2 495 546 59 PRO HG2 H 2.400 0.001 2 496 546 59 PRO HG3 H 2.288 0.001 2 497 546 59 PRO C C 180.210 0.01 1 498 546 59 PRO CA C 62.480 0.01 1 499 546 59 PRO CB C 32.680 0.01 1 500 547 60 VAL H H 8.663 0.001 1 501 547 60 VAL HA H 4.056 0.001 1 502 547 60 VAL HB H 1.945 0.001 1 503 547 60 VAL HG1 H 0.767 0.001 1 504 547 60 VAL HG2 H 0.571 0.001 1 505 547 60 VAL C C 175.450 0.01 1 506 547 60 VAL CA C 64.350 0.01 1 507 547 60 VAL CB C 31.400 0.01 1 508 547 60 VAL N N 120.770 0.01 1 509 548 61 ASP H H 8.037 0.001 1 510 548 61 ASP HA H 4.756 0.001 1 511 548 61 ASP HB2 H 2.780 0.001 2 512 548 61 ASP HB3 H 2.606 0.001 2 513 548 61 ASP C C 175.430 0.01 1 514 548 61 ASP CA C 53.180 0.01 1 515 548 61 ASP CB C 39.950 0.01 1 516 548 61 ASP N N 117.760 0.01 1 517 549 62 SER H H 7.648 0.001 1 518 549 62 SER HA H 4.388 0.001 1 519 549 62 SER HB2 H 3.902 0.001 2 520 549 62 SER HB3 H 3.877 0.001 2 521 549 62 SER C C 172.030 0.01 1 522 549 62 SER CA C 58.770 0.01 1 523 549 62 SER CB C 65.200 0.01 1 524 549 62 SER N N 115.170 0.01 1 525 550 63 VAL H H 8.395 0.001 1 526 550 63 VAL HA H 3.957 0.001 1 527 550 63 VAL HB H 1.826 0.001 1 528 550 63 VAL HG1 H 0.871 0.001 1 529 550 63 VAL HG2 H 0.652 0.001 1 530 550 63 VAL C C 176.880 0.01 1 531 550 63 VAL CA C 62.600 0.01 1 532 550 63 VAL CB C 31.960 0.01 1 533 550 63 VAL N N 120.770 0.01 1 534 551 64 ILE H H 8.582 0.001 1 535 551 64 ILE HA H 4.181 0.001 1 536 551 64 ILE HB H 2.030 0.001 1 537 551 64 ILE HD1 H 0.129 0.001 1 538 551 64 ILE HG12 H 1.165 0.001 2 539 551 64 ILE HG13 H 1.093 0.001 2 540 551 64 ILE HG2 H 0.682 0.001 1 541 551 64 ILE C C 174.240 0.01 1 542 551 64 ILE CA C 59.990 0.01 1 543 551 64 ILE CB C 38.670 0.01 1 544 551 64 ILE N N 130.430 0.01 1 545 552 65 GLU H H 8.379 0.001 1 546 552 65 GLU HA H 4.722 0.001 1 547 552 65 GLU HB2 H 1.774 0.001 2 548 552 65 GLU HB3 H 1.592 0.001 2 549 552 65 GLU HG2 H 2.335 0.001 2 550 552 65 GLU HG3 H 2.008 0.001 2 551 552 65 GLU C C 176.280 0.01 1 552 552 65 GLU CA C 54.850 0.01 1 553 552 65 GLU CB C 32.200 0.01 1 554 552 65 GLU N N 127.600 0.01 1 555 553 66 LEU H H 9.173 0.001 1 556 553 66 LEU HA H 4.312 0.001 1 557 553 66 LEU HB2 H 1.870 0.001 2 558 553 66 LEU HB3 H 1.755 0.001 2 559 553 66 LEU HD1 H 0.883 0.001 1 560 553 66 LEU HD2 H 0.667 0.001 1 561 553 66 LEU HG H 1.228 0.001 1 562 553 66 LEU C C 174.890 0.01 1 563 553 66 LEU CA C 55.540 0.01 1 564 553 66 LEU CB C 42.190 0.01 1 565 553 66 LEU N N 130.550 0.01 1 566 554 67 GLN H H 8.340 0.001 1 567 554 67 GLN HA H 4.847 0.001 1 568 554 67 GLN HB2 H 1.596 0.001 2 569 554 67 GLN HB3 H 1.191 0.001 2 570 554 67 GLN HE21 H 7.095 0.001 2 571 554 67 GLN HE22 H 7.025 0.001 2 572 554 67 GLN HG2 H 1.937 0.001 2 573 554 67 GLN HG3 H 1.898 0.001 2 574 554 67 GLN C C 175.120 0.01 1 575 554 67 GLN CA C 54.600 0.01 1 576 554 67 GLN CB C 27.810 0.01 1 577 554 67 GLN N N 123.600 0.01 1 578 554 67 GLN NE2 N 112.400 0.01 1 579 555 68 VAL H H 9.134 0.001 1 580 555 68 VAL HA H 4.319 0.001 1 581 555 68 VAL HB H 1.848 0.001 1 582 555 68 VAL HG1 H 0.727 0.001 1 583 555 68 VAL HG2 H 0.630 0.001 1 584 555 68 VAL C C 175.930 0.01 1 585 555 68 VAL CA C 61.830 0.01 1 586 555 68 VAL CB C 34.120 0.01 1 587 555 68 VAL N N 124.710 0.01 1 588 556 69 SER H H 9.173 0.001 1 589 556 69 SER HA H 4.315 0.001 1 590 556 69 SER HB2 H 3.747 0.001 2 591 556 69 SER HB3 H 3.684 0.001 2 592 556 69 SER C C 178.570 0.01 1 593 556 69 SER CA C 58.560 0.01 1 594 556 69 SER CB C 63.280 0.01 1 595 556 69 SER N N 120.950 0.01 1 596 557 70 LYS H H 8.768 0.001 1 597 557 70 LYS HA H 4.284 0.001 1 598 557 70 LYS HB2 H 2.003 0.001 2 599 557 70 LYS HB3 H 1.931 0.001 2 600 557 70 LYS HD2 H 1.680 0.001 2 601 557 70 LYS HE2 H 2.980 0.001 2 602 557 70 LYS HG2 H 1.550 0.001 2 603 557 70 LYS HG3 H 1.429 0.001 2 604 557 70 LYS C C 178.250 0.01 1 605 557 70 LYS CA C 58.110 0.01 1 606 557 70 LYS CB C 34.760 0.01 1 607 557 70 LYS N N 127.110 0.01 1 608 558 71 GLY H H 9.473 0.001 1 609 558 71 GLY HA2 H 4.356 0.001 2 610 558 71 GLY HA3 H 3.674 0.001 2 611 558 71 GLY C C 175.710 0.01 1 612 558 71 GLY CA C 47.300 0.01 1 613 558 71 GLY N N 110.960 0.01 1 614 559 72 ASN H H 8.823 0.001 1 615 559 72 ASN HA H 4.797 0.001 1 616 559 72 ASN HB2 H 3.163 0.001 2 617 559 72 ASN HB3 H 2.435 0.001 2 618 559 72 ASN HD21 H 7.764 0.001 2 619 559 72 ASN HD22 H 7.508 0.001 2 620 559 72 ASN C C 174.460 0.01 1 621 559 72 ASN CA C 53.420 0.01 1 622 559 72 ASN CB C 38.830 0.01 1 623 559 72 ASN N N 114.190 0.01 1 624 559 72 ASN ND2 N 114.000 0.01 1 625 560 73 GLN H H 7.368 0.001 1 626 560 73 GLN HA H 5.308 0.001 1 627 560 73 GLN HB2 H 2.019 0.001 2 628 560 73 GLN HB3 H 1.886 0.001 2 629 560 73 GLN HE21 H 7.266 0.001 2 630 560 73 GLN HE22 H 6.332 0.001 2 631 560 73 GLN HG2 H 2.600 0.001 2 632 560 73 GLN HG3 H 2.430 0.001 2 633 560 73 GLN C C 175.380 0.01 1 634 560 73 GLN CA C 54.200 0.01 1 635 560 73 GLN CB C 31.480 0.01 1 636 560 73 GLN N N 117.450 0.01 1 637 560 73 GLN NE2 N 109.760 0.01 1 638 561 74 PHE H H 8.512 0.001 1 639 561 74 PHE HA H 5.111 0.001 1 640 561 74 PHE HB2 H 3.243 0.001 2 641 561 74 PHE HB3 H 2.995 0.001 2 642 561 74 PHE HD1 H 6.999 0.001 3 643 561 74 PHE HD2 H 6.999 0.001 3 644 561 74 PHE HE1 H 7.197 0.001 3 645 561 74 PHE HE2 H 7.197 0.001 3 646 561 74 PHE HZ H 6.758 0.001 1 647 561 74 PHE C C 172.860 0.01 1 648 561 74 PHE CA C 54.810 0.01 1 649 561 74 PHE CB C 42.430 0.01 1 650 561 74 PHE N N 116.030 0.01 1 651 562 75 VAL H H 8.879 0.001 1 652 562 75 VAL HA H 3.719 0.001 1 653 562 75 VAL HB H 1.926 0.001 1 654 562 75 VAL HG1 H 0.871 0.001 1 655 562 75 VAL HG2 H 0.682 0.001 1 656 562 75 VAL C C 176.020 0.01 1 657 562 75 VAL CA C 62.880 0.01 1 658 562 75 VAL CB C 31.480 0.01 1 659 562 75 VAL N N 121.190 0.01 1 660 563 76 MET H H 8.784 0.001 1 661 563 76 MET HA H 4.423 0.001 1 662 563 76 MET HB2 H 1.759 0.001 2 663 563 76 MET HB3 H 1.713 0.001 2 664 563 76 MET HE H 2.192 0.001 1 665 563 76 MET HG2 H 2.572 0.001 2 666 563 76 MET HG3 H 2.505 0.001 2 667 563 76 MET CA C 53.540 0.01 1 668 563 76 MET CB C 32.190 0.01 1 669 563 76 MET N N 130.120 0.01 1 670 564 77 PRO HA H 4.740 0.001 1 671 564 77 PRO HB2 H 2.217 0.001 2 672 564 77 PRO HB3 H 1.691 0.001 2 673 564 77 PRO HD2 H 3.465 0.001 2 674 564 77 PRO HD3 H 3.249 0.001 2 675 564 77 PRO HG2 H 1.891 0.001 2 676 564 77 PRO HG3 H 1.891 0.001 2 677 564 77 PRO CA C 62.150 0.01 1 678 564 77 PRO CB C 32.440 0.01 1 679 565 78 ASP H H 8.753 0.001 1 680 565 78 ASP HA H 4.525 0.001 1 681 565 78 ASP HB2 H 2.916 0.001 2 682 565 78 ASP HB3 H 2.349 0.001 2 683 565 78 ASP C C 176.640 0.01 1 684 565 78 ASP CA C 54.160 0.01 1 685 565 78 ASP CB C 40.110 0.01 1 686 565 78 ASP N N 117.820 0.01 1 687 566 79 LEU H H 9.438 0.001 1 688 566 79 LEU HA H 4.516 0.001 1 689 566 79 LEU HB2 H 1.631 0.001 2 690 566 79 LEU HB3 H 1.457 0.001 2 691 566 79 LEU HD1 H 0.769 0.001 1 692 566 79 LEU HD2 H 0.530 0.001 1 693 566 79 LEU HG H 1.413 0.001 1 694 566 79 LEU C C 175.970 0.01 1 695 566 79 LEU CA C 53.830 0.01 1 696 566 79 LEU CB C 42.670 0.01 1 697 566 79 LEU N N 128.150 0.01 1 698 567 80 SER H H 8.130 0.001 1 699 567 80 SER HA H 3.591 0.001 1 700 567 80 SER HB2 H 3.819 0.001 2 701 567 80 SER HB3 H 3.749 0.001 2 702 567 80 SER C C 176.280 0.01 1 703 567 80 SER CA C 60.850 0.01 1 704 567 80 SER CB C 63.040 0.01 1 705 567 80 SER N N 114.860 0.01 1 706 568 81 GLY H H 9.181 0.001 1 707 568 81 GLY HA2 H 4.215 0.001 2 708 568 81 GLY HA3 H 3.605 0.001 2 709 568 81 GLY C C 173.740 0.01 1 710 568 81 GLY CA C 45.830 0.01 1 711 568 81 GLY N N 112.030 0.01 1 712 569 82 MET H H 7.928 0.001 1 713 569 82 MET HA H 4.484 0.001 1 714 569 82 MET HB2 H 2.239 0.001 2 715 569 82 MET HB3 H 2.052 0.001 2 716 569 82 MET HE H 2.264 0.001 1 717 569 82 MET HG2 H 2.448 0.001 2 718 569 82 MET HG3 H 2.414 0.001 2 719 569 82 MET C C 177.280 0.01 1 720 569 82 MET CA C 56.600 0.01 1 721 569 82 MET CB C 34.920 0.01 1 722 569 82 MET N N 118.430 0.01 1 723 570 83 PHE H H 9.228 0.001 1 724 570 83 PHE HA H 5.402 0.001 1 725 570 83 PHE HB2 H 3.662 0.001 2 726 570 83 PHE HB3 H 2.958 0.001 2 727 570 83 PHE HD1 H 7.453 0.001 3 728 570 83 PHE HD2 H 7.453 0.001 3 729 570 83 PHE HE1 H 7.371 0.001 3 730 570 83 PHE HE2 H 7.371 0.001 3 731 570 83 PHE C C 179.280 0.01 1 732 570 83 PHE CA C 57.010 0.01 1 733 570 83 PHE CB C 40.670 0.01 1 734 570 83 PHE N N 118.920 0.01 1 735 571 84 TRP H H 10.481 0.001 1 736 571 84 TRP HA H 5.068 0.001 1 737 571 84 TRP HB2 H 3.598 0.001 2 738 571 84 TRP HB3 H 3.225 0.001 2 739 571 84 TRP HD1 H 7.217 0.001 1 740 571 84 TRP HE1 H 10.280 0.001 1 741 571 84 TRP HE3 H 7.446 0.001 1 742 571 84 TRP HH2 H 7.296 0.001 1 743 571 84 TRP HZ2 H 7.701 0.001 1 744 571 84 TRP HZ3 H 6.669 0.001 1 745 571 84 TRP C C 177.310 0.01 1 746 571 84 TRP CA C 60.030 0.01 1 747 571 84 TRP CB C 30.600 0.01 1 748 571 84 TRP N N 127.170 0.01 1 749 571 84 TRP NE1 N 130.220 0.01 1 750 572 85 VAL H H 8.379 0.001 1 751 572 85 VAL HA H 3.873 0.001 1 752 572 85 VAL HB H 2.094 0.001 1 753 572 85 VAL HG1 H 0.976 0.001 1 754 572 85 VAL HG2 H 0.930 0.001 1 755 572 85 VAL C C 175.300 0.01 1 756 572 85 VAL CA C 64.230 0.01 1 757 572 85 VAL CB C 31.640 0.01 1 758 572 85 VAL N N 112.590 0.01 1 759 573 86 ASP H H 7.045 0.001 1 760 573 86 ASP HA H 4.881 0.001 1 761 573 86 ASP HB2 H 2.821 0.001 2 762 573 86 ASP HB3 H 2.768 0.001 2 763 573 86 ASP C C 177.430 0.01 1 764 573 86 ASP CA C 55.300 0.01 1 765 573 86 ASP CB C 43.230 0.01 1 766 573 86 ASP N N 116.880 0.01 1 767 574 87 ALA H H 8.795 0.001 1 768 574 87 ALA HA H 4.009 0.001 1 769 574 87 ALA HB H 1.589 0.001 1 770 574 87 ALA C C 177.680 0.01 1 771 574 87 ALA CA C 54.730 0.01 1 772 574 87 ALA CB C 19.740 0.01 1 773 574 87 ALA N N 124.480 0.01 1 774 575 88 GLU H H 7.951 0.001 1 775 575 88 GLU HA H 3.362 0.001 1 776 575 88 GLU HB2 H 1.469 0.001 2 777 575 88 GLU HB3 H -0.350 0.001 2 778 575 88 GLU HG2 H 2.203 0.001 2 779 575 88 GLU HG3 H 2.167 0.001 2 780 575 88 GLU CA C 62.270 0.01 1 781 575 88 GLU CB C 25.300 0.01 1 782 575 88 GLU N N 117.390 0.01 1 783 576 89 PRO HA H 4.199 0.001 1 784 576 89 PRO HB2 H 2.171 0.001 2 785 576 89 PRO HB3 H 1.595 0.001 2 786 576 89 PRO HD2 H 3.880 0.001 2 787 576 89 PRO HD3 H 3.880 0.001 2 788 576 89 PRO HG2 H 1.855 0.001 2 789 576 89 PRO HG3 H 1.855 0.001 2 790 576 89 PRO C C 179.770 0.01 1 791 576 89 PRO CA C 65.990 0.01 1 792 576 89 PRO CB C 30.360 0.01 1 793 577 90 ARG H H 6.706 0.001 1 794 577 90 ARG HA H 4.036 0.001 1 795 577 90 ARG HB2 H 2.021 0.001 2 796 577 90 ARG HB3 H 1.905 0.001 2 797 577 90 ARG HD2 H 3.125 0.001 2 798 577 90 ARG HD3 H 2.970 0.001 2 799 577 90 ARG HE H 7.467 0.001 1 800 577 90 ARG HG2 H 1.720 0.001 2 801 577 90 ARG HG3 H 1.481 0.001 2 802 577 90 ARG C C 178.730 0.01 1 803 577 90 ARG CA C 59.010 0.01 1 804 577 90 ARG CB C 29.810 0.01 1 805 577 90 ARG N N 117.880 0.01 1 806 577 90 ARG NE N 84.000 0.01 1 807 578 91 LEU H H 7.757 0.001 1 808 578 91 LEU HA H 3.811 0.001 1 809 578 91 LEU HB2 H 2.176 0.001 2 810 578 91 LEU HB3 H 1.591 0.001 2 811 578 91 LEU HD1 H 0.564 0.001 1 812 578 91 LEU HD2 H 0.375 0.001 1 813 578 91 LEU HG H 1.234 0.001 1 814 578 91 LEU C C 180.080 0.01 1 815 578 91 LEU CA C 57.660 0.01 1 816 578 91 LEU CB C 48.980 0.01 1 817 578 91 LEU N N 118.430 0.01 1 818 579 92 ARG H H 9.056 0.001 1 819 579 92 ARG HA H 4.379 0.001 1 820 579 92 ARG HB2 H 2.197 0.001 2 821 579 92 ARG HB3 H 2.168 0.001 2 822 579 92 ARG HD2 H 3.377 0.001 2 823 579 92 ARG HD3 H 3.085 0.001 2 824 579 92 ARG HE H 7.441 0.001 1 825 579 92 ARG HG2 H 2.001 0.001 2 826 579 92 ARG HG3 H 1.936 0.001 2 827 579 92 ARG C C 181.100 0.01 1 828 579 92 ARG CA C 58.600 0.01 1 829 579 92 ARG CB C 28.530 0.01 1 830 579 92 ARG N N 118.370 0.01 1 831 579 92 ARG NE N 85.120 0.01 1 832 580 93 ALA H H 8.115 0.001 1 833 580 93 ALA HA H 4.196 0.001 1 834 580 93 ALA HB H 1.484 0.001 1 835 580 93 ALA C C 179.130 0.01 1 836 580 93 ALA CA C 54.690 0.01 1 837 580 93 ALA CB C 18.220 0.01 1 838 580 93 ALA N N 122.190 0.01 1 839 581 94 LEU H H 7.021 0.001 1 840 581 94 LEU HA H 4.227 0.001 1 841 581 94 LEU HB2 H 1.823 0.001 2 842 581 94 LEU HB3 H 1.498 0.001 2 843 581 94 LEU HD1 H 0.949 0.001 1 844 581 94 LEU HD2 H 0.928 0.001 1 845 581 94 LEU HG H 1.470 0.001 1 846 581 94 LEU C C 176.380 0.01 1 847 581 94 LEU CA C 55.090 0.01 1 848 581 94 LEU CB C 42.030 0.01 1 849 581 94 LEU N N 117.130 0.01 1 850 582 95 GLY H H 7.663 0.001 1 851 582 95 GLY HA2 H 4.320 0.001 2 852 582 95 GLY HA3 H 3.605 0.001 2 853 582 95 GLY C C 173.910 0.01 1 854 582 95 GLY CA C 44.160 0.01 1 855 582 95 GLY N N 104.280 0.01 1 856 583 96 TRP H H 7.220 0.001 1 857 583 96 TRP HA H 5.130 0.001 1 858 583 96 TRP HB2 H 2.775 0.001 2 859 583 96 TRP HB3 H 2.470 0.001 2 860 583 96 TRP HD1 H 7.873 0.001 1 861 583 96 TRP HE1 H 11.300 0.001 1 862 583 96 TRP HH2 H 7.180 0.001 1 863 583 96 TRP HZ2 H 7.423 0.001 1 864 583 96 TRP HZ3 H 7.067 0.001 1 865 583 96 TRP C C 178.350 0.01 1 866 583 96 TRP CA C 57.830 0.01 1 867 583 96 TRP CB C 29.570 0.01 1 868 583 96 TRP N N 118.990 0.01 1 869 583 96 TRP NE1 N 132.580 0.01 1 870 584 97 THR H H 9.375 0.001 1 871 584 97 THR HA H 4.240 0.001 1 872 584 97 THR HB H 4.384 0.001 1 873 584 97 THR HG2 H 1.055 0.001 1 874 584 97 THR CA C 61.050 0.01 1 875 584 97 THR N N 122.490 0.01 1 876 585 98 GLY H H 5.355 0.001 1 877 585 98 GLY HA2 H 3.912 0.001 2 878 585 98 GLY HA3 H 3.599 0.001 2 879 585 98 GLY C C 171.060 0.01 1 880 585 98 GLY CA C 44.610 0.01 1 881 585 98 GLY N N 107.280 0.01 1 882 586 99 MET H H 7.554 0.001 1 883 586 99 MET HA H 4.655 0.001 1 884 586 99 MET HB2 H 1.952 0.001 2 885 586 99 MET HB3 H 1.902 0.001 2 886 586 99 MET HE H 2.256 0.001 1 887 586 99 MET HG2 H 2.496 0.001 2 888 586 99 MET HG3 H 2.461 0.001 2 889 586 99 MET C C 174.960 0.01 1 890 586 99 MET CA C 53.910 0.01 1 891 586 99 MET CB C 35.960 0.01 1 892 586 99 MET N N 116.400 0.01 1 893 587 100 LEU H H 8.634 0.001 1 894 587 100 LEU HA H 4.816 0.001 1 895 587 100 LEU HB2 H 1.763 0.001 2 896 587 100 LEU HB3 H 1.514 0.001 2 897 587 100 LEU HD1 H 0.505 0.001 1 898 587 100 LEU HD2 H -0.080 0.001 1 899 587 100 LEU HG H 1.163 0.001 1 900 587 100 LEU C C 176.400 0.01 1 901 587 100 LEU CA C 54.660 0.01 1 902 587 100 LEU CB C 43.310 0.01 1 903 587 100 LEU N N 123.540 0.01 1 904 588 101 ASP H H 9.360 0.001 1 905 588 101 ASP HA H 4.824 0.001 1 906 588 101 ASP HB2 H 2.814 0.001 2 907 588 101 ASP HB3 H 2.478 0.001 2 908 588 101 ASP C C 173.360 0.01 1 909 588 101 ASP CA C 52.810 0.01 1 910 588 101 ASP CB C 41.150 0.01 1 911 588 101 ASP N N 128.830 0.01 1 912 589 102 LYS H H 8.519 0.001 1 913 589 102 LYS HA H 4.693 0.001 1 914 589 102 LYS HB2 H 1.937 0.001 2 915 589 102 LYS HB3 H 1.757 0.001 2 916 589 102 LYS HD2 H 1.562 0.001 2 917 589 102 LYS HE2 H 2.935 0.001 2 918 589 102 LYS HG2 H 1.393 0.001 2 919 589 102 LYS HG3 H 1.165 0.001 2 920 589 102 LYS C C 177.140 0.01 1 921 589 102 LYS CA C 56.280 0.01 1 922 589 102 LYS CB C 33.400 0.01 1 923 589 102 LYS N N 126.310 0.01 1 924 590 103 GLY H H 8.706 0.001 1 925 590 103 GLY HA2 H 4.412 0.001 2 926 590 103 GLY HA3 H 3.544 0.001 2 927 590 103 GLY C C 173.130 0.01 1 928 590 103 GLY CA C 44.080 0.01 1 929 590 103 GLY N N 115.050 0.01 1 930 591 104 ALA H H 8.776 0.001 1 931 591 104 ALA HA H 4.233 0.001 1 932 591 104 ALA HB H 1.379 0.001 1 933 591 104 ALA C C 178.190 0.01 1 934 591 104 ALA CA C 52.850 0.01 1 935 591 104 ALA CB C 18.860 0.01 1 936 591 104 ALA N N 123.850 0.01 1 937 592 105 ASP H H 8.683 0.001 1 938 592 105 ASP HA H 5.280 0.001 1 939 592 105 ASP HB2 H 2.599 0.001 2 940 592 105 ASP HB3 H 2.566 0.001 2 941 592 105 ASP C C 176.730 0.01 1 942 592 105 ASP CA C 54.600 0.01 1 943 592 105 ASP CB C 41.070 0.01 1 944 592 105 ASP N N 121.450 0.01 1 945 593 106 VAL H H 8.512 0.001 1 946 593 106 VAL HA H 4.195 0.001 1 947 593 106 VAL HB H 1.674 0.001 1 948 593 106 VAL HG1 H 0.843 0.001 1 949 593 106 VAL HG2 H 0.814 0.001 1 950 593 106 VAL C C 175.810 0.01 1 951 593 106 VAL CA C 60.680 0.01 1 952 593 106 VAL CB C 35.560 0.01 1 953 593 106 VAL N N 119.790 0.01 1 954 594 107 ASP H H 9.142 0.001 1 955 594 107 ASP HA H 4.631 0.001 1 956 594 107 ASP HB2 H 2.912 0.001 2 957 594 107 ASP HB3 H 2.552 0.001 2 958 594 107 ASP C C 174.880 0.01 1 959 594 107 ASP CA C 53.950 0.01 1 960 594 107 ASP CB C 38.510 0.01 1 961 594 107 ASP N N 127.410 0.01 1 962 595 108 ALA H H 8.504 0.001 1 963 595 108 ALA HA H 4.648 0.001 1 964 595 108 ALA HB H 1.343 0.001 1 965 595 108 ALA C C 177.050 0.01 1 966 595 108 ALA CA C 51.050 0.01 1 967 595 108 ALA CB C 20.700 0.01 1 968 595 108 ALA N N 131.600 0.01 1 969 596 109 GLY H H 8.115 0.001 1 970 596 109 GLY HA2 H 4.472 0.001 2 971 596 109 GLY HA3 H 3.902 0.001 2 972 596 109 GLY C C 176.540 0.01 1 973 596 109 GLY CA C 44.650 0.01 1 974 596 109 GLY N N 108.220 0.01 1 975 597 110 GLY H H 8.893 0.001 1 976 597 110 GLY HA2 H 3.980 0.001 2 977 597 110 GLY HA3 H 3.926 0.001 2 978 597 110 GLY C C 177.300 0.01 1 979 597 110 GLY CA C 47.750 0.01 1 980 597 110 GLY N N 109.630 0.01 1 981 598 111 SER H H 8.675 0.001 1 982 598 111 SER HA H 4.359 0.001 1 983 598 111 SER HB2 H 3.980 0.001 2 984 598 111 SER HB3 H 3.957 0.001 2 985 598 111 SER C C 175.470 0.01 1 986 598 111 SER CA C 60.720 0.01 1 987 598 111 SER CB C 62.800 0.01 1 988 598 111 SER N N 115.790 0.01 1 989 599 112 GLN H H 7.375 0.001 1 990 599 112 GLN HA H 4.491 0.001 1 991 599 112 GLN HB2 H 1.673 0.001 2 992 599 112 GLN HB3 H 1.355 0.001 2 993 599 112 GLN HE21 H 7.289 0.001 2 994 599 112 GLN HE22 H 6.519 0.001 2 995 599 112 GLN HG2 H 2.300 0.001 2 996 599 112 GLN HG3 H 2.143 0.001 2 997 599 112 GLN C C 175.290 0.01 1 998 599 112 GLN CA C 54.200 0.01 1 999 599 112 GLN CB C 28.530 0.01 1 1000 599 112 GLN N N 116.970 0.01 1 1001 599 112 GLN NE2 N 111.480 0.01 1 1002 600 113 HIS H H 7.336 0.001 1 1003 600 113 HIS HA H 4.343 0.001 1 1004 600 113 HIS HB2 H 3.413 0.001 2 1005 600 113 HIS HB3 H 3.228 0.001 2 1006 600 113 HIS HD2 H 7.300 0.001 1 1007 600 113 HIS HE1 H 8.604 0.001 1 1008 600 113 HIS C C 175.930 0.01 1 1009 600 113 HIS CA C 57.050 0.01 1 1010 600 113 HIS CB C 29.090 0.01 1 1011 600 113 HIS N N 119.540 0.01 1 1012 601 114 ASN H H 9.266 0.001 1 1013 601 114 ASN HA H 4.316 0.001 1 1014 601 114 ASN HB2 H 3.248 0.001 2 1015 601 114 ASN HB3 H 2.953 0.001 2 1016 601 114 ASN HD21 H 7.484 0.001 2 1017 601 114 ASN HD22 H 6.683 0.001 2 1018 601 114 ASN C C 173.500 0.01 1 1019 601 114 ASN CA C 54.930 0.01 1 1020 601 114 ASN CB C 36.840 0.01 1 1021 601 114 ASN N N 120.710 0.01 1 1022 601 114 ASN ND2 N 109.630 0.01 1 1023 602 115 ARG H H 8.434 0.001 1 1024 602 115 ARG HA H 4.854 0.001 1 1025 602 115 ARG HB2 H 1.527 0.001 2 1026 602 115 ARG HB3 H 1.495 0.001 2 1027 602 115 ARG HD2 H 3.025 0.001 2 1028 602 115 ARG HD3 H 2.956 0.001 2 1029 602 115 ARG HE H 6.903 0.001 1 1030 602 115 ARG HG2 H 1.218 0.001 2 1031 602 115 ARG HG3 H 0.517 0.001 2 1032 602 115 ARG C C 177.300 0.01 1 1033 602 115 ARG CA C 54.690 0.01 1 1034 602 115 ARG CB C 33.000 0.01 1 1035 602 115 ARG N N 119.050 0.01 1 1036 602 115 ARG NE N 85.250 0.01 1 1037 603 116 VAL H H 8.917 0.001 1 1038 603 116 VAL HA H 3.110 0.001 1 1039 603 116 VAL HB H 2.291 0.001 1 1040 603 116 VAL HG1 H 0.862 0.001 1 1041 603 116 VAL HG2 H 0.524 0.001 1 1042 603 116 VAL C C 177.430 0.01 1 1043 603 116 VAL CA C 65.620 0.01 1 1044 603 116 VAL CB C 32.760 0.01 1 1045 603 116 VAL N N 120.900 0.01 1 1046 604 117 VAL H H 8.963 0.001 1 1047 604 117 VAL HA H 4.231 0.001 1 1048 604 117 VAL HB H 1.783 0.001 1 1049 604 117 VAL HG1 H 0.681 0.001 1 1050 604 117 VAL HG2 H 0.538 0.001 1 1051 604 117 VAL C C 174.950 0.01 1 1052 604 117 VAL CA C 62.230 0.01 1 1053 604 117 VAL CB C 33.800 0.01 1 1054 604 117 VAL N N 125.570 0.01 1 1055 605 118 TYR H H 7.585 0.001 1 1056 605 118 TYR HA H 4.877 0.001 1 1057 605 118 TYR HB2 H 2.855 0.001 2 1058 605 118 TYR HB3 H 2.630 0.001 2 1059 605 118 TYR HD1 H 6.843 0.001 3 1060 605 118 TYR HD2 H 6.843 0.001 3 1061 605 118 TYR HE1 H 6.621 0.001 3 1062 605 118 TYR HE2 H 6.621 0.001 3 1063 605 118 TYR C C 172.860 0.01 1 1064 605 118 TYR CA C 56.600 0.01 1 1065 605 118 TYR CB C 42.430 0.01 1 1066 605 118 TYR N N 119.790 0.01 1 1067 606 119 GLN H H 7.834 0.001 1 1068 606 119 GLN HA H 5.139 0.001 1 1069 606 119 GLN HB2 H 1.691 0.001 2 1070 606 119 GLN HB3 H 1.166 0.001 2 1071 606 119 GLN HE21 H 7.640 0.001 2 1072 606 119 GLN HE22 H 6.773 0.001 2 1073 606 119 GLN HG2 H 1.965 0.001 2 1074 606 119 GLN HG3 H 1.923 0.001 2 1075 606 119 GLN C C 172.100 0.01 1 1076 606 119 GLN CA C 52.930 0.01 1 1077 606 119 GLN CB C 35.960 0.01 1 1078 606 119 GLN N N 119.720 0.01 1 1079 606 119 GLN NE2 N 112.280 0.01 1 1080 607 120 ASN H H 8.549 0.001 1 1081 607 120 ASN HA H 4.410 0.001 1 1082 607 120 ASN HB2 H 2.660 0.001 2 1083 607 120 ASN HB3 H 2.609 0.001 2 1084 607 120 ASN HD21 H 7.848 0.001 2 1085 607 120 ASN HD22 H 7.181 0.001 2 1086 607 120 ASN C C 172.460 0.01 1 1087 607 120 ASN CA C 51.500 0.01 1 1088 607 120 ASN CB C 35.670 0.01 1 1089 607 120 ASN N N 120.130 0.01 1 1090 607 120 ASN ND2 N 114.560 0.01 1 1091 608 121 PRO HD2 H 3.910 0.001 2 1092 608 121 PRO HD3 H 3.910 0.001 2 1093 609 122 PRO HA H 4.303 0.001 1 1094 609 122 PRO HB2 H 2.326 0.001 2 1095 609 122 PRO HB3 H 1.730 0.001 2 1096 609 122 PRO HG2 H 1.950 0.001 2 1097 609 122 PRO HG3 H 1.950 0.001 2 1098 609 122 PRO C C 176.780 0.01 1 1099 609 122 PRO CA C 62.110 0.01 1 1100 609 122 PRO CB C 32.440 0.01 1 1101 610 123 ALA H H 8.908 0.001 1 1102 610 123 ALA HA H 3.461 0.001 1 1103 610 123 ALA HB H 1.160 0.001 1 1104 610 123 ALA C C 178.250 0.01 1 1105 610 123 ALA CA C 53.090 0.01 1 1106 610 123 ALA CB C 17.740 0.01 1 1107 610 123 ALA N N 125.140 0.01 1 1108 611 124 GLY H H 9.445 0.001 1 1109 611 124 GLY HA2 H 4.306 0.001 2 1110 611 124 GLY HA3 H 3.356 0.001 2 1111 611 124 GLY C C 174.100 0.01 1 1112 611 124 GLY CA C 45.180 0.01 1 1113 611 124 GLY N N 110.560 0.01 1 1114 612 125 THR H H 7.414 0.001 1 1115 612 125 THR HA H 4.226 0.001 1 1116 612 125 THR HB H 3.893 0.001 1 1117 612 125 THR HG2 H 1.212 0.001 1 1118 612 125 THR C C 173.360 0.01 1 1119 612 125 THR CA C 62.480 0.01 1 1120 612 125 THR CB C 70.390 0.01 1 1121 612 125 THR N N 116.160 0.01 1 1122 613 126 GLY H H 8.792 0.001 1 1123 613 126 GLY HA2 H 4.123 0.001 2 1124 613 126 GLY HA3 H 3.250 0.001 2 1125 613 126 GLY C C 172.510 0.01 1 1126 613 126 GLY CA C 45.140 0.01 1 1127 613 126 GLY N N 112.280 0.01 1 1128 614 127 VAL H H 8.698 0.001 1 1129 614 127 VAL HA H 4.017 0.001 1 1130 614 127 VAL HB H 1.863 0.001 1 1131 614 127 VAL HG1 H 0.605 0.001 1 1132 614 127 VAL HG2 H 0.467 0.001 1 1133 614 127 VAL C C 173.700 0.01 1 1134 614 127 VAL CA C 59.950 0.01 1 1135 614 127 VAL CB C 33.880 0.01 1 1136 614 127 VAL N N 126.250 0.01 1 1137 615 128 ASN H H 8.823 0.001 1 1138 615 128 ASN HA H 4.564 0.001 1 1139 615 128 ASN HB2 H 2.971 0.001 2 1140 615 128 ASN HB3 H 2.629 0.001 2 1141 615 128 ASN HD21 H 7.648 0.001 2 1142 615 128 ASN HD22 H 6.605 0.001 2 1143 615 128 ASN C C 178.070 0.01 1 1144 615 128 ASN CA C 54.520 0.01 1 1145 615 128 ASN CB C 37.560 0.01 1 1146 615 128 ASN N N 126.310 0.01 1 1147 615 128 ASN ND2 N 109.330 0.01 1 1148 616 129 ARG H H 8.626 0.001 1 1149 616 129 ARG HA H 4.320 0.001 1 1150 616 129 ARG HB2 H 2.233 0.001 2 1151 616 129 ARG HB3 H 1.866 0.001 2 1152 616 129 ARG HD2 H 3.342 0.001 2 1153 616 129 ARG HD3 H 3.298 0.001 2 1154 616 129 ARG HE H 7.319 0.001 1 1155 616 129 ARG HG2 H 1.830 0.001 2 1156 616 129 ARG HG3 H 1.670 0.001 2 1157 616 129 ARG C C 175.760 0.01 1 1158 616 129 ARG CA C 61.700 0.01 1 1159 616 129 ARG CB C 29.970 0.01 1 1160 616 129 ARG N N 120.920 0.01 1 1161 616 129 ARG NE N 84.230 0.01 1 1162 617 130 ASP H H 8.138 0.001 1 1163 617 130 ASP HA H 4.536 0.001 1 1164 617 130 ASP HB2 H 2.952 0.001 2 1165 617 130 ASP HB3 H 2.335 0.001 2 1166 617 130 ASP C C 177.400 0.01 1 1167 617 130 ASP CA C 52.320 0.01 1 1168 617 130 ASP CB C 40.030 0.01 1 1169 617 130 ASP N N 113.570 0.01 1 1170 618 131 GLY H H 8.333 0.001 1 1171 618 131 GLY HA2 H 4.190 0.001 2 1172 618 131 GLY HA3 H 3.655 0.001 2 1173 618 131 GLY C C 173.080 0.01 1 1174 618 131 GLY CA C 45.460 0.01 1 1175 618 131 GLY N N 108.340 0.01 1 1176 619 132 ILE H H 8.434 0.001 1 1177 619 132 ILE HA H 4.829 0.001 1 1178 619 132 ILE HB H 1.771 0.001 1 1179 619 132 ILE HD1 H -0.100 0.001 1 1180 619 132 ILE HG12 H 1.251 0.001 2 1181 619 132 ILE HG13 H 1.217 0.001 2 1182 619 132 ILE HG2 H 0.916 0.001 1 1183 619 132 ILE C C 177.380 0.01 1 1184 619 132 ILE CA C 61.620 0.01 1 1185 619 132 ILE CB C 39.150 0.01 1 1186 619 132 ILE N N 121.880 0.01 1 1187 620 133 ILE H H 7.959 0.001 1 1188 620 133 ILE HA H 4.623 0.001 1 1189 620 133 ILE HB H 1.490 0.001 1 1190 620 133 ILE HD1 H 0.537 0.001 1 1191 620 133 ILE HG12 H 1.251 0.001 2 1192 620 133 ILE HG13 H 1.209 0.001 2 1193 620 133 ILE HG2 H 0.911 0.001 1 1194 620 133 ILE C C 174.340 0.01 1 1195 620 133 ILE CA C 60.110 0.01 1 1196 620 133 ILE CB C 40.750 0.01 1 1197 620 133 ILE N N 127.480 0.01 1 1198 621 134 THR H H 8.986 0.001 1 1199 621 134 THR HA H 5.770 0.001 1 1200 621 134 THR HB H 3.910 0.001 1 1201 621 134 THR HG2 H 1.159 0.001 1 1202 621 134 THR C C 174.070 0.01 1 1203 621 134 THR CA C 61.170 0.01 1 1204 621 134 THR CB C 70.550 0.01 1 1205 621 134 THR N N 125.020 0.01 1 1206 622 135 LEU H H 7.889 0.001 1 1207 622 135 LEU HA H 5.185 0.001 1 1208 622 135 LEU HB2 H 1.305 0.001 2 1209 622 135 LEU HB3 H 1.268 0.001 2 1210 622 135 LEU HD1 H 0.758 0.001 1 1211 622 135 LEU HD2 H 0.689 0.001 1 1212 622 135 LEU HG H 1.150 0.001 1 1213 622 135 LEU C C 175.970 0.01 1 1214 622 135 LEU CA C 52.730 0.01 1 1215 622 135 LEU CB C 46.020 0.01 1 1216 622 135 LEU N N 122.680 0.01 1 1217 623 136 ARG H H 8.192 0.001 1 1218 623 136 ARG HA H 4.484 0.001 1 1219 623 136 ARG HB2 H 2.269 0.001 2 1220 623 136 ARG HB3 H 2.214 0.001 2 1221 623 136 ARG HD2 H 3.131 0.001 2 1222 623 136 ARG HD3 H 3.094 0.001 2 1223 623 136 ARG HE H 8.100 0.001 1 1224 623 136 ARG HG2 H 1.619 0.001 2 1225 623 136 ARG HG3 H 1.392 0.001 2 1226 623 136 ARG C C 174.600 0.01 1 1227 623 136 ARG CA C 55.340 0.01 1 1228 623 136 ARG CB C 38.430 0.01 1 1229 623 136 ARG N N 116.890 0.01 1 1230 623 136 ARG NE N 84.650 0.01 1 1231 624 137 PHE H H 9.936 0.001 1 1232 624 137 PHE HA H 5.202 0.001 1 1233 624 137 PHE HB2 H 2.972 0.001 2 1234 624 137 PHE HB3 H 2.673 0.001 2 1235 624 137 PHE HD1 H 7.234 0.001 3 1236 624 137 PHE HD2 H 7.234 0.001 3 1237 624 137 PHE HE1 H 7.074 0.001 3 1238 624 137 PHE HE2 H 7.074 0.001 3 1239 624 137 PHE HZ H 6.928 0.001 1 1240 624 137 PHE C C 176.170 0.01 1 1241 624 137 PHE CA C 56.360 0.01 1 1242 624 137 PHE CB C 42.590 0.01 1 1243 624 137 PHE N N 124.280 0.01 1 1244 625 138 GLY H H 9.235 0.001 1 1245 625 138 GLY HA2 H 4.520 0.001 2 1246 625 138 GLY HA3 H 4.016 0.001 2 1247 625 138 GLY C C 176.550 0.01 1 1248 625 138 GLY CA C 46.080 0.01 1 1249 625 138 GLY N N 108.160 0.01 1 1250 626 139 GLN H H 9.142 0.001 1 1251 626 139 GLN HA H 4.016 0.001 1 1252 626 139 GLN HB2 H 1.979 0.001 2 1253 626 139 GLN HB3 H 1.956 0.001 2 1254 626 139 GLN HE21 H 7.475 0.001 2 1255 626 139 GLN HE22 H 6.806 0.001 2 1256 626 139 GLN HG2 H 2.530 0.001 2 1257 626 139 GLN HG3 H 2.320 0.001 2 1258 626 139 GLN CA C 58.510 0.01 1 1259 626 139 GLN N N 133.200 0.01 1 1260 626 139 GLN NE2 N 110.970 0.01 1 stop_ save_