data_15246 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; chemical shift assignments of PA4090 from Pseudomonas aeruginosa ; _BMRB_accession_number 15246 _BMRB_flat_file_name bmr15246.str _Entry_type original _Submission_date 2007-05-13 _Accession_date 2007-05-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'chemical shift assignments of PA4090 from Pseudomonas aeruginosa' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ai Xuanjun . . 2 Semesi Anthony . . 3 Yee Adelinda . . 4 Arrowsmith Cheryl H. . 5 Li Shawn S.C. . 6 Choy Wing-Yiu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 363 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'entity name update' 2009-10-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'chemical shift assignments of PA4090 from Pseudomonas aeruginosa' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ai Xuanjun . . 2 Semesi Anthony . . 3 Yee Adelinda . . 4 Arrowsmith Cheryl H. . 5 Choy Wing-Yiu . . 6 Li Shawn S.C. . stop_ _Journal_abbreviation 'Proteins: Struct. Funct. Genet.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PA4090 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PA4090 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PA4090 _Molecular_mass 11021.414 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MGTSHHHHHHSSGRENLYFQ GHMFRSTSHVRTESAARYVN RLCKHWGHKFEVELTPERGF IDFGDSNCELLAHPDHVLMI LNSPDEDSLAHMQNVVADHL QRMANSESLEIAWQPAES ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 THR 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 HIS 23 MET 24 PHE 25 ARG 26 SER 27 THR 28 SER 29 HIS 30 VAL 31 ARG 32 THR 33 GLU 34 SER 35 ALA 36 ALA 37 ARG 38 TYR 39 VAL 40 ASN 41 ARG 42 LEU 43 CYS 44 LYS 45 HIS 46 TRP 47 GLY 48 HIS 49 LYS 50 PHE 51 GLU 52 VAL 53 GLU 54 LEU 55 THR 56 PRO 57 GLU 58 ARG 59 GLY 60 PHE 61 ILE 62 ASP 63 PHE 64 GLY 65 ASP 66 SER 67 ASN 68 CYS 69 GLU 70 LEU 71 LEU 72 ALA 73 HIS 74 PRO 75 ASP 76 HIS 77 VAL 78 LEU 79 MET 80 ILE 81 LEU 82 ASN 83 SER 84 PRO 85 ASP 86 GLU 87 ASP 88 SER 89 LEU 90 ALA 91 HIS 92 MET 93 GLN 94 ASN 95 VAL 96 VAL 97 ALA 98 ASP 99 HIS 100 LEU 101 GLN 102 ARG 103 MET 104 ALA 105 ASN 106 SER 107 GLU 108 SER 109 LEU 110 GLU 111 ILE 112 ALA 113 TRP 114 GLN 115 PRO 116 ALA 117 GLU 118 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2JPI "Chemical Shift Assignments Of Pa4090 From Pseudomonas Aeruginosa" 100.00 118 100.00 100.00 2.01e-81 DBJ BAK92112 "hypothetical protein NCGM2_5291 [Pseudomonas aeruginosa NCGM2.S1]" 81.36 96 100.00 100.00 2.87e-64 DBJ BAP19994 "hypothetical protein NCGM1900_0870 [Pseudomonas aeruginosa]" 81.36 96 100.00 100.00 2.87e-64 DBJ BAP48856 "hypothetical protein NCGM1984_0862 [Pseudomonas aeruginosa]" 81.36 96 100.00 100.00 2.87e-64 DBJ BAQ37677 "hypothetical protein PA257_1057 [Pseudomonas aeruginosa]" 81.36 96 100.00 100.00 2.87e-64 DBJ BAR65783 "hypothetical protein PA8380_09340 [Pseudomonas aeruginosa]" 81.36 96 100.00 100.00 2.87e-64 EMBL CAW25613 "hypothetical protein PLES_08861 [Pseudomonas aeruginosa LESB58]" 81.36 96 100.00 100.00 2.87e-64 EMBL CCQ83823 "hypothetical protein PA18A_396 [Pseudomonas aeruginosa 18A]" 81.36 96 100.00 100.00 2.87e-64 EMBL CDH69171 "hypothetical protein P38_0863 [Pseudomonas aeruginosa MH38]" 81.36 96 100.00 100.00 2.87e-64 EMBL CDH75295 "hypothetical protein PAMH27_0876 [Pseudomonas aeruginosa MH27]" 81.36 96 100.00 100.00 2.87e-64 EMBL CDI92571 "cytochrome b561 [Pseudomonas aeruginosa PA38182]" 81.36 96 100.00 100.00 2.87e-64 GB AAG07477 "hypothetical protein PA4090 [Pseudomonas aeruginosa PAO1]" 81.36 96 100.00 100.00 2.87e-64 GB AAT49433 "PA4090, partial [synthetic construct]" 81.36 97 98.96 100.00 1.17e-63 GB ABJ13362 "conserved hypothetical protein [Pseudomonas aeruginosa UCBPP-PA14]" 81.36 96 100.00 100.00 2.87e-64 GB AEO73337 "hypothetical protein PAM18_0850 [Pseudomonas aeruginosa M18]" 81.36 96 100.00 100.00 2.87e-64 GB AFM63068 "hypothetical protein PADK2_03875 [Pseudomonas aeruginosa DK2]" 81.36 96 100.00 100.00 2.87e-64 REF NP_252779 "hypothetical protein PA4090 [Pseudomonas aeruginosa PAO1]" 81.36 96 100.00 100.00 2.87e-64 REF WP_003093387 "MULTISPECIES: hypothetical protein [Pseudomonas]" 81.36 96 100.00 100.00 2.87e-64 REF WP_023085627 "hypothetical protein [Pseudomonas aeruginosa]" 81.36 96 98.96 98.96 6.33e-63 REF WP_024915557 "hypothetical protein [Pseudomonas aeruginosa]" 80.51 96 100.00 100.00 1.39e-63 REF WP_033936217 "hypothetical protein [Pseudomonas aeruginosa]" 81.36 96 98.96 98.96 6.33e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . BL21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM '[U-99% 13C; U-99% 15N]' MOPS 10 mM 'natural abundance' NaCl 450 mM 'natural abundance' Zn2+ 10 uM 'natural abundance' DTT 10 mM 'natural abundance' NaN3 0.01 % 'natural abundance' 'inhibitor mixture' 1x w/v 'natural abundance' benzamidine 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 . indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNHA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PA4090 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 23 MET HA H 4.564 0.006 1 2 1 23 MET HB2 H 1.890 0.006 2 3 1 23 MET HB3 H 1.890 0.006 2 4 1 23 MET HG2 H 2.363 0.006 2 5 1 23 MET HG3 H 2.363 0.006 2 6 1 23 MET C C 175.320 0.25 1 7 1 23 MET CA C 54.705 0.25 1 8 1 23 MET CB C 34.498 0.25 1 9 1 23 MET CG C 32.618 0.25 1 10 1 23 MET N N 120.277 0.20 1 11 2 24 PHE H H 8.940 0.006 1 12 2 24 PHE HA H 4.540 0.006 1 13 2 24 PHE HB2 H 2.910 0.006 2 14 2 24 PHE HB3 H 2.747 0.006 2 15 2 24 PHE HD1 H 7.123 0.006 3 16 2 24 PHE HE1 H 7.410 0.006 3 17 2 24 PHE C C 173.640 0.25 1 18 2 24 PHE CA C 58.262 0.25 1 19 2 24 PHE CB C 40.639 0.25 1 20 2 24 PHE N N 121.410 0.20 1 21 3 25 ARG H H 8.559 0.006 1 22 3 25 ARG HA H 5.932 0.006 1 23 3 25 ARG HB2 H 1.814 0.006 2 24 3 25 ARG HB3 H 1.666 0.006 2 25 3 25 ARG HD2 H 3.143 0.006 2 26 3 25 ARG HD3 H 3.067 0.006 2 27 3 25 ARG HG2 H 1.714 0.006 2 28 3 25 ARG HG3 H 1.436 0.006 2 29 3 25 ARG C C 175.870 0.25 1 30 3 25 ARG CA C 53.965 0.25 1 31 3 25 ARG CB C 34.959 0.25 1 32 3 25 ARG CD C 44.058 0.25 1 33 3 25 ARG CG C 27.327 0.25 1 34 3 25 ARG N N 123.288 0.20 1 35 4 26 SER H H 9.096 0.006 1 36 4 26 SER HA H 5.306 0.006 1 37 4 26 SER HB2 H 3.939 0.006 2 38 4 26 SER HB3 H 3.741 0.006 2 39 4 26 SER C C 173.230 0.25 1 40 4 26 SER CA C 56.908 0.25 1 41 4 26 SER CB C 66.846 0.25 1 42 4 26 SER N N 120.152 0.20 1 43 5 27 THR H H 8.889 0.006 1 44 5 27 THR HA H 6.172 0.006 1 45 5 27 THR HB H 4.252 0.006 1 46 5 27 THR HG2 H 1.321 0.006 1 47 5 27 THR C C 173.740 0.25 1 48 5 27 THR CA C 59.621 0.25 1 49 5 27 THR CB C 75.444 0.25 1 50 5 27 THR CG2 C 21.767 0.25 1 51 5 27 THR N N 112.196 0.20 1 52 6 28 SER H H 8.945 0.006 1 53 6 28 SER HA H 4.643 0.006 1 54 6 28 SER HB2 H 2.265 0.006 2 55 6 28 SER HB3 H 2.035 0.006 2 56 6 28 SER C C 173.400 0.25 1 57 6 28 SER CA C 57.727 0.25 1 58 6 28 SER CB C 65.115 0.25 1 59 6 28 SER N N 115.468 0.20 1 60 7 29 HIS H H 8.713 0.006 1 61 7 29 HIS HA H 5.046 0.006 1 62 7 29 HIS HB2 H 3.033 0.006 2 63 7 29 HIS HB3 H 2.823 0.006 2 64 7 29 HIS HD2 H 6.423 0.006 1 65 7 29 HIS C C 175.330 0.25 1 66 7 29 HIS CA C 55.507 0.25 1 67 7 29 HIS CB C 31.214 0.25 1 68 7 29 HIS N N 130.131 0.20 1 69 8 30 VAL H H 9.318 0.006 1 70 8 30 VAL HA H 4.431 0.006 1 71 8 30 VAL HB H 2.152 0.006 1 72 8 30 VAL HG1 H 0.804 0.006 2 73 8 30 VAL HG2 H 0.804 0.006 2 74 8 30 VAL C C 175.620 0.25 1 75 8 30 VAL CA C 61.142 0.25 1 76 8 30 VAL CB C 33.063 0.25 1 77 8 30 VAL CG1 C 22.265 0.25 1 78 8 30 VAL CG2 C 22.265 0.25 1 79 8 30 VAL N N 128.679 0.20 1 80 9 31 ARG H H 9.212 0.006 1 81 9 31 ARG HA H 4.517 0.006 1 82 9 31 ARG HB2 H 1.971 0.006 2 83 9 31 ARG HB3 H 1.924 0.006 2 84 9 31 ARG HD2 H 3.335 0.006 2 85 9 31 ARG HD3 H 3.335 0.006 2 86 9 31 ARG HG2 H 1.965 0.006 2 87 9 31 ARG HG3 H 1.811 0.006 2 88 9 31 ARG C C 176.520 0.25 1 89 9 31 ARG CA C 57.458 0.25 1 90 9 31 ARG CB C 29.842 0.25 1 91 9 31 ARG CD C 43.017 0.25 1 92 9 31 ARG CG C 27.408 0.25 1 93 9 31 ARG N N 128.640 0.20 1 94 10 32 THR H H 7.941 0.006 1 95 10 32 THR HA H 4.627 0.006 1 96 10 32 THR HG2 H 1.089 0.006 1 97 10 32 THR C C 172.560 0.25 1 98 10 32 THR CA C 61.473 0.25 1 99 10 32 THR CB C 66.191 0.25 1 100 10 32 THR CG2 C 17.911 0.25 1 101 10 32 THR N N 120.036 0.20 1 102 11 33 GLU H H 9.022 0.006 1 103 11 33 GLU HA H 4.731 0.006 1 104 11 33 GLU HB2 H 1.921 0.006 2 105 11 33 GLU HB3 H 1.921 0.006 2 106 11 33 GLU HG2 H 2.416 0.006 2 107 11 33 GLU HG3 H 2.416 0.006 2 108 11 33 GLU C C 177.810 0.25 1 109 11 33 GLU CA C 57.466 0.25 1 110 11 33 GLU CB C 30.044 0.25 1 111 11 33 GLU CG C 37.571 0.25 1 112 11 33 GLU N N 126.859 0.20 1 113 12 34 SER H H 8.930 0.006 1 114 12 34 SER HA H 4.795 0.006 1 115 12 34 SER HB2 H 3.458 0.006 2 116 12 34 SER HB3 H 3.123 0.006 2 117 12 34 SER C C 173.360 0.25 1 118 12 34 SER CA C 56.842 0.25 1 119 12 34 SER CB C 63.756 0.25 1 120 12 34 SER N N 119.717 0.20 1 121 13 35 ALA H H 8.756 0.006 1 122 13 35 ALA HA H 3.542 0.006 1 123 13 35 ALA HB H 1.390 0.006 1 124 13 35 ALA C C 178.560 0.25 1 125 13 35 ALA CA C 56.288 0.25 1 126 13 35 ALA CB C 21.558 0.25 1 127 13 35 ALA N N 121.856 0.20 1 128 14 36 ALA H H 8.442 0.006 1 129 14 36 ALA HA H 3.691 0.006 1 130 14 36 ALA HB H 1.356 0.006 1 131 14 36 ALA C C 179.900 0.25 1 132 14 36 ALA CA C 55.754 0.25 1 133 14 36 ALA CB C 17.368 0.25 1 134 14 36 ALA N N 117.191 0.20 1 135 15 37 ARG H H 7.513 0.006 1 136 15 37 ARG HA H 4.097 0.006 1 137 15 37 ARG HB2 H 1.787 0.006 2 138 15 37 ARG HB3 H 1.623 0.006 2 139 15 37 ARG HD2 H 3.215 0.006 2 140 15 37 ARG HD3 H 3.215 0.006 2 141 15 37 ARG HG2 H 1.475 0.006 2 142 15 37 ARG HG3 H 1.475 0.006 2 143 15 37 ARG C C 178.720 0.25 1 144 15 37 ARG CA C 58.699 0.25 1 145 15 37 ARG CB C 30.024 0.25 1 146 15 37 ARG CD C 43.858 0.25 1 147 15 37 ARG CG C 27.067 0.25 1 148 15 37 ARG N N 118.952 0.20 1 149 16 38 TYR H H 7.632 0.006 1 150 16 38 TYR HA H 4.433 0.006 1 151 16 38 TYR HB2 H 3.004 0.006 2 152 16 38 TYR HB3 H 2.834 0.006 2 153 16 38 TYR HD1 H 6.600 0.006 3 154 16 38 TYR C C 178.110 0.25 1 155 16 38 TYR CA C 58.473 0.25 1 156 16 38 TYR CB C 36.286 0.25 1 157 16 38 TYR N N 118.516 0.20 1 158 17 39 VAL H H 8.680 0.006 1 159 17 39 VAL HA H 3.491 0.006 1 160 17 39 VAL HB H 2.107 0.006 1 161 17 39 VAL HG1 H 0.983 0.006 2 162 17 39 VAL HG2 H 0.900 0.006 2 163 17 39 VAL C C 177.450 0.25 1 164 17 39 VAL CA C 68.093 0.25 1 165 17 39 VAL CB C 31.943 0.25 1 166 17 39 VAL CG1 C 24.369 0.25 1 167 17 39 VAL CG2 C 21.770 0.25 1 168 17 39 VAL N N 119.126 0.20 1 169 18 40 ASN H H 7.813 0.006 1 170 18 40 ASN HA H 4.280 0.006 1 171 18 40 ASN HB2 H 2.959 0.006 2 172 18 40 ASN HB3 H 2.864 0.006 2 173 18 40 ASN C C 177.190 0.25 1 174 18 40 ASN CA C 57.525 0.25 1 175 18 40 ASN CB C 39.474 0.25 1 176 18 40 ASN N N 118.013 0.20 1 177 19 41 ARG H H 8.425 0.006 1 178 19 41 ARG HA H 4.010 0.006 1 179 19 41 ARG HB2 H 2.200 0.006 2 180 19 41 ARG HB3 H 1.939 0.006 2 181 19 41 ARG HD2 H 3.334 0.006 2 182 19 41 ARG HD3 H 3.334 0.006 2 183 19 41 ARG HG2 H 2.131 0.006 2 184 19 41 ARG HG3 H 1.921 0.006 2 185 19 41 ARG C C 180.050 0.25 1 186 19 41 ARG CA C 59.734 0.25 1 187 19 41 ARG CB C 30.877 0.25 1 188 19 41 ARG CD C 43.973 0.25 1 189 19 41 ARG CG C 27.935 0.25 1 190 19 41 ARG N N 116.687 0.20 1 191 20 42 LEU H H 8.731 0.006 1 192 20 42 LEU HA H 3.904 0.006 1 193 20 42 LEU HB2 H 1.819 0.006 2 194 20 42 LEU HB3 H 1.671 0.006 2 195 20 42 LEU HD1 H 0.613 0.006 2 196 20 42 LEU HD2 H 0.531 0.006 2 197 20 42 LEU HG H 1.656 0.006 1 198 20 42 LEU C C 178.690 0.25 1 199 20 42 LEU CA C 58.238 0.25 1 200 20 42 LEU CB C 41.659 0.25 1 201 20 42 LEU CD1 C 25.085 0.25 1 202 20 42 LEU CD2 C 24.028 0.25 1 203 20 42 LEU CG C 27.053 0.25 1 204 20 42 LEU N N 120.849 0.20 1 205 21 43 CYS H H 8.241 0.006 1 206 21 43 CYS HA H 4.268 0.006 1 207 21 43 CYS HB2 H 3.179 0.006 2 208 21 43 CYS HB3 H 2.770 0.006 2 209 21 43 CYS C C 177.530 0.25 1 210 21 43 CYS CA C 65.374 0.25 1 211 21 43 CYS CB C 27.962 0.25 1 212 21 43 CYS N N 115.952 0.20 1 213 22 44 LYS H H 8.364 0.006 1 214 22 44 LYS HA H 4.091 0.006 1 215 22 44 LYS HB2 H 1.930 0.006 2 216 22 44 LYS HB3 H 1.930 0.006 2 217 22 44 LYS HD2 H 1.687 0.006 2 218 22 44 LYS HD3 H 1.687 0.006 2 219 22 44 LYS HE2 H 2.994 0.006 2 220 22 44 LYS HE3 H 2.994 0.006 2 221 22 44 LYS HG2 H 1.591 0.006 2 222 22 44 LYS HG3 H 1.487 0.006 2 223 22 44 LYS C C 179.020 0.25 1 224 22 44 LYS CA C 59.004 0.25 1 225 22 44 LYS CB C 31.921 0.25 1 226 22 44 LYS CD C 28.841 0.25 1 227 22 44 LYS CE C 42.399 0.25 1 228 22 44 LYS CG C 25.488 0.25 1 229 22 44 LYS N N 119.823 0.20 1 230 23 45 HIS H H 8.036 0.006 1 231 23 45 HIS HA H 4.408 0.006 1 232 23 45 HIS HB2 H 3.100 0.006 2 233 23 45 HIS HB3 H 3.100 0.006 2 234 23 45 HIS HD2 H 7.206 0.006 1 235 23 45 HIS C C 177.870 0.25 1 236 23 45 HIS CA C 60.404 0.25 1 237 23 45 HIS CB C 30.954 0.25 1 238 23 45 HIS N N 118.729 0.20 1 239 24 46 TRP H H 8.426 0.006 1 240 24 46 TRP HA H 4.903 0.006 1 241 24 46 TRP HB2 H 3.357 0.006 2 242 24 46 TRP HB3 H 3.237 0.006 2 243 24 46 TRP HD1 H 7.527 0.006 1 244 24 46 TRP HE1 H 10.009 0.006 1 245 24 46 TRP C C 177.900 0.25 1 246 24 46 TRP CA C 58.973 0.25 1 247 24 46 TRP CB C 29.328 0.25 1 248 24 46 TRP N N 117.297 0.20 1 249 24 46 TRP NE1 N 128.860 0.20 1 250 25 47 GLY H H 8.254 0.006 1 251 25 47 GLY HA2 H 4.362 0.006 2 252 25 47 GLY HA3 H 3.936 0.006 2 253 25 47 GLY CA C 46.812 0.25 1 254 25 47 GLY N N 108.683 0.20 1 255 26 48 HIS C C 176.030 0.25 1 256 26 48 HIS CA C 58.358 0.25 1 257 26 48 HIS CB C 30.438 0.25 1 258 27 49 LYS H H 7.544 0.006 1 259 27 49 LYS HA H 4.236 0.006 1 260 27 49 LYS HB2 H 1.191 0.006 2 261 27 49 LYS HB3 H 1.017 0.006 2 262 27 49 LYS HD2 H 1.514 0.006 2 263 27 49 LYS HD3 H 1.514 0.006 2 264 27 49 LYS HE2 H 2.892 0.006 2 265 27 49 LYS HE3 H 2.892 0.006 2 266 27 49 LYS HG2 H 0.922 0.006 2 267 27 49 LYS HG3 H 0.723 0.006 2 268 27 49 LYS C C 174.880 0.25 1 269 27 49 LYS CA C 56.572 0.25 1 270 27 49 LYS CB C 35.793 0.25 1 271 27 49 LYS CD C 29.137 0.25 1 272 27 49 LYS CE C 42.108 0.25 1 273 27 49 LYS CG C 24.589 0.25 1 274 27 49 LYS N N 117.278 0.20 1 275 28 50 PHE H H 8.178 0.006 1 276 28 50 PHE HA H 5.016 0.006 1 277 28 50 PHE HB2 H 3.129 0.006 2 278 28 50 PHE HB3 H 2.091 0.006 2 279 28 50 PHE HD1 H 7.212 0.006 3 280 28 50 PHE HE1 H 7.353 0.006 3 281 28 50 PHE C C 174.190 0.25 1 282 28 50 PHE CA C 55.756 0.25 1 283 28 50 PHE CB C 41.140 0.25 1 284 28 50 PHE N N 118.846 0.20 1 285 29 51 GLU H H 7.812 0.006 1 286 29 51 GLU HA H 4.449 0.006 1 287 29 51 GLU HB2 H 2.148 0.006 2 288 29 51 GLU HB3 H 2.091 0.006 2 289 29 51 GLU HG2 H 2.393 0.006 2 290 29 51 GLU HG3 H 2.362 0.006 2 291 29 51 GLU C C 175.570 0.25 1 292 29 51 GLU CA C 56.852 0.25 1 293 29 51 GLU CB C 30.207 0.25 1 294 29 51 GLU CG C 36.156 0.25 1 295 29 51 GLU N N 120.355 0.20 1 296 30 52 VAL H H 8.395 0.006 1 297 30 52 VAL HA H 5.383 0.006 1 298 30 52 VAL HB H 2.048 0.006 1 299 30 52 VAL HG1 H 0.996 0.006 2 300 30 52 VAL HG2 H 0.956 0.006 2 301 30 52 VAL C C 175.850 0.25 1 302 30 52 VAL CA C 59.969 0.25 1 303 30 52 VAL CB C 36.173 0.25 1 304 30 52 VAL CG1 C 21.629 0.25 1 305 30 52 VAL CG2 C 21.083 0.25 1 306 30 52 VAL N N 124.120 0.20 1 307 31 53 GLU H H 9.289 0.006 1 308 31 53 GLU HA H 4.717 0.006 1 309 31 53 GLU HB2 H 2.158 0.006 2 310 31 53 GLU HB3 H 2.067 0.006 2 311 31 53 GLU HG2 H 2.366 0.006 2 312 31 53 GLU HG3 H 2.282 0.006 2 313 31 53 GLU C C 174.370 0.25 1 314 31 53 GLU CA C 55.415 0.25 1 315 31 53 GLU CB C 33.211 0.25 1 316 31 53 GLU CG C 36.156 0.25 1 317 31 53 GLU N N 126.346 0.20 1 318 32 54 LEU H H 8.763 0.006 1 319 32 54 LEU HA H 5.375 0.006 1 320 32 54 LEU HB2 H 1.835 0.006 2 321 32 54 LEU HB3 H 1.350 0.006 2 322 32 54 LEU HD1 H 1.097 0.006 2 323 32 54 LEU HD2 H 1.097 0.006 2 324 32 54 LEU HG H 0.952 0.006 1 325 32 54 LEU C C 175.100 0.25 1 326 32 54 LEU CA C 55.010 0.25 1 327 32 54 LEU CB C 45.485 0.25 1 328 32 54 LEU CD1 C 23.668 0.25 1 329 32 54 LEU CD2 C 23.668 0.25 1 330 32 54 LEU CG C 26.361 0.25 1 331 32 54 LEU N N 126.898 0.20 1 332 33 55 THR H H 9.159 0.006 1 333 33 55 THR HA H 4.886 0.006 1 334 33 55 THR HB H 4.775 0.006 1 335 33 55 THR HG2 H 1.303 0.006 1 336 33 55 THR CA C 59.489 0.25 1 337 33 55 THR CB C 69.241 0.25 1 338 33 55 THR CG2 C 22.450 0.25 1 339 33 55 THR N N 121.246 0.20 1 340 34 56 PRO HA H 4.269 0.006 1 341 34 56 PRO HB2 H 2.380 0.006 2 342 34 56 PRO HB3 H 1.847 0.006 2 343 34 56 PRO HD2 H 3.887 0.006 2 344 34 56 PRO HD3 H 3.802 0.006 2 345 34 56 PRO HG2 H 2.199 0.006 2 346 34 56 PRO HG3 H 1.970 0.006 2 347 34 56 PRO C C 177.750 0.25 1 348 34 56 PRO CA C 65.968 0.25 1 349 34 56 PRO CB C 31.786 0.25 1 350 34 56 PRO CD C 50.616 0.25 1 351 34 56 PRO CG C 28.408 0.25 1 352 35 57 GLU H H 8.148 0.006 1 353 35 57 GLU HA H 4.351 0.006 1 354 35 57 GLU HB2 H 2.176 0.006 2 355 35 57 GLU HB3 H 1.998 0.006 2 356 35 57 GLU HG2 H 2.246 0.006 2 357 35 57 GLU HG3 H 2.170 0.006 2 358 35 57 GLU C C 175.720 0.25 1 359 35 57 GLU CA C 57.085 0.25 1 360 35 57 GLU CB C 30.299 0.25 1 361 35 57 GLU CG C 36.704 0.25 1 362 35 57 GLU N N 112.303 0.20 1 363 36 58 ARG H H 7.777 0.006 1 364 36 58 ARG HA H 5.418 0.006 1 365 36 58 ARG HB2 H 1.721 0.006 2 366 36 58 ARG HB3 H 1.580 0.006 2 367 36 58 ARG HD2 H 3.022 0.006 2 368 36 58 ARG HD3 H 3.022 0.006 2 369 36 58 ARG HG2 H 1.585 0.006 2 370 36 58 ARG HG3 H 1.307 0.006 2 371 36 58 ARG C C 173.610 0.25 1 372 36 58 ARG CA C 55.576 0.25 1 373 36 58 ARG CB C 33.324 0.25 1 374 36 58 ARG CD C 43.714 0.25 1 375 36 58 ARG CG C 28.347 0.25 1 376 36 58 ARG N N 122.018 0.20 1 377 37 59 GLY H H 9.650 0.006 1 378 37 59 GLY HA2 H 5.484 0.006 2 379 37 59 GLY HA3 H 3.554 0.006 2 380 37 59 GLY C C 171.630 0.25 1 381 37 59 GLY CA C 44.563 0.25 1 382 37 59 GLY N N 113.745 0.20 1 383 38 60 PHE H H 9.138 0.006 1 384 38 60 PHE HA H 5.472 0.006 1 385 38 60 PHE HB2 H 2.934 0.006 2 386 38 60 PHE HB3 H 2.934 0.006 2 387 38 60 PHE HD1 H 7.031 0.006 3 388 38 60 PHE HE1 H 7.180 0.006 3 389 38 60 PHE C C 173.180 0.25 1 390 38 60 PHE CA C 57.234 0.25 1 391 38 60 PHE CB C 43.107 0.25 1 392 38 60 PHE N N 124.144 0.20 1 393 39 61 ILE H H 8.618 0.006 1 394 39 61 ILE HA H 4.226 0.006 1 395 39 61 ILE HB H 0.854 0.006 1 396 39 61 ILE HD1 H 0.984 0.006 1 397 39 61 ILE HG12 H 1.445 0.006 1 398 39 61 ILE HG13 H 1.113 0.006 1 399 39 61 ILE HG2 H -0.570 0.006 1 400 39 61 ILE C C 172.950 0.25 1 401 39 61 ILE CA C 60.357 0.25 1 402 39 61 ILE CB C 41.488 0.25 1 403 39 61 ILE CD1 C 17.349 0.25 1 404 39 61 ILE CG1 C 29.274 0.25 1 405 39 61 ILE CG2 C 19.414 0.25 1 406 39 61 ILE N N 126.753 0.20 1 407 40 62 ASP H H 8.192 0.006 1 408 40 62 ASP HA H 4.464 0.006 1 409 40 62 ASP HB2 H 3.039 0.006 2 410 40 62 ASP HB3 H 2.422 0.006 2 411 40 62 ASP C C 176.240 0.25 1 412 40 62 ASP CA C 52.208 0.25 1 413 40 62 ASP CB C 41.489 0.25 1 414 40 62 ASP N N 124.314 0.20 1 415 41 63 PHE H H 8.165 0.006 1 416 41 63 PHE HA H 4.007 0.006 1 417 41 63 PHE HB2 H 2.849 0.006 2 418 41 63 PHE HB3 H 2.417 0.006 2 419 41 63 PHE HD1 H 5.532 0.006 3 420 41 63 PHE C C 175.640 0.25 1 421 41 63 PHE CA C 58.407 0.25 1 422 41 63 PHE CB C 38.486 0.25 1 423 41 63 PHE N N 123.395 0.20 1 424 42 64 GLY H H 9.003 0.006 1 425 42 64 GLY HA2 H 4.675 0.006 2 426 42 64 GLY HA3 H 3.484 0.006 2 427 42 64 GLY CA C 45.938 0.25 1 428 42 64 GLY N N 112.196 0.20 1 429 43 65 ASP HA H 4.675 0.006 1 430 43 65 ASP HB2 H 2.723 0.006 2 431 43 65 ASP HB3 H 2.723 0.006 2 432 43 65 ASP C C 176.170 0.25 1 433 43 65 ASP CA C 55.415 0.25 1 434 43 65 ASP CB C 41.379 0.25 1 435 44 66 SER H H 7.743 0.006 1 436 44 66 SER HA H 5.292 0.006 1 437 44 66 SER HB2 H 3.920 0.006 2 438 44 66 SER HB3 H 3.580 0.006 2 439 44 66 SER C C 172.190 0.25 1 440 44 66 SER CA C 57.890 0.25 1 441 44 66 SER CB C 66.054 0.25 1 442 44 66 SER N N 112.796 0.20 1 443 45 67 ASN H H 9.075 0.006 1 444 45 67 ASN HA H 5.126 0.006 1 445 45 67 ASN HB2 H 2.851 0.006 2 446 45 67 ASN HB3 H 2.458 0.006 2 447 45 67 ASN C C 172.300 0.25 1 448 45 67 ASN CA C 52.997 0.25 1 449 45 67 ASN CB C 42.047 0.25 1 450 45 67 ASN N N 114.955 0.20 1 451 46 68 CYS H H 8.757 0.006 1 452 46 68 CYS HA H 5.652 0.006 1 453 46 68 CYS HB2 H 2.621 0.006 2 454 46 68 CYS HB3 H 2.621 0.006 2 455 46 68 CYS C C 170.650 0.25 1 456 46 68 CYS CA C 56.668 0.25 1 457 46 68 CYS CB C 31.195 0.25 1 458 46 68 CYS N N 119.184 0.20 1 459 47 69 GLU H H 9.587 0.006 1 460 47 69 GLU HA H 5.283 0.006 1 461 47 69 GLU HB2 H 2.407 0.006 2 462 47 69 GLU HB3 H 2.140 0.006 2 463 47 69 GLU HG2 H 2.417 0.006 2 464 47 69 GLU HG3 H 2.330 0.006 2 465 47 69 GLU C C 174.190 0.25 1 466 47 69 GLU CA C 54.401 0.25 1 467 47 69 GLU CB C 33.607 0.25 1 468 47 69 GLU CG C 36.836 0.25 1 469 47 69 GLU N N 131.612 0.20 1 470 48 70 LEU H H 9.523 0.006 1 471 48 70 LEU HA H 5.314 0.006 1 472 48 70 LEU HB2 H 1.795 0.006 2 473 48 70 LEU HB3 H 1.296 0.006 2 474 48 70 LEU HD1 H 0.929 0.006 2 475 48 70 LEU HD2 H 0.929 0.006 2 476 48 70 LEU HG H 1.030 0.006 1 477 48 70 LEU C C 174.730 0.25 1 478 48 70 LEU CA C 53.570 0.25 1 479 48 70 LEU CB C 46.109 0.25 1 480 48 70 LEU CD1 C 26.430 0.25 1 481 48 70 LEU CD2 C 26.430 0.25 1 482 48 70 LEU CG C 28.518 0.25 1 483 48 70 LEU N N 125.069 0.20 1 484 49 71 LEU H H 9.493 0.006 1 485 49 71 LEU HA H 5.001 0.006 1 486 49 71 LEU HB2 H 1.962 0.006 2 487 49 71 LEU HB3 H 1.504 0.006 2 488 49 71 LEU HD1 H 1.029 0.006 2 489 49 71 LEU HD2 H 1.029 0.006 2 490 49 71 LEU HG H 1.705 0.006 1 491 49 71 LEU C C 175.310 0.25 1 492 49 71 LEU CA C 53.809 0.25 1 493 49 71 LEU CB C 42.880 0.25 1 494 49 71 LEU CD1 C 25.270 0.25 1 495 49 71 LEU CD2 C 25.270 0.25 1 496 49 71 LEU CG C 27.643 0.25 1 497 49 71 LEU N N 123.714 0.20 1 498 50 72 ALA H H 8.255 0.006 1 499 50 72 ALA HA H 4.307 0.006 1 500 50 72 ALA HB H 1.117 0.006 1 501 50 72 ALA C C 174.800 0.25 1 502 50 72 ALA CA C 51.618 0.25 1 503 50 72 ALA CB C 18.634 0.25 1 504 50 72 ALA N N 125.398 0.20 1 505 51 73 HIS H H 8.053 0.006 1 506 51 73 HIS HA H 4.953 0.006 1 507 51 73 HIS HB2 H 3.074 0.006 2 508 51 73 HIS HB3 H 2.239 0.006 2 509 51 73 HIS HD2 H 6.485 0.006 1 510 51 73 HIS CA C 54.682 0.25 1 511 51 73 HIS CB C 31.150 0.25 1 512 51 73 HIS N N 123.172 0.20 1 513 52 74 PRO HA H 4.385 0.006 1 514 52 74 PRO HB2 H 1.977 0.006 2 515 52 74 PRO HB3 H 2.535 0.006 2 516 52 74 PRO HD2 H 4.000 0.006 2 517 52 74 PRO HD3 H 3.835 0.006 2 518 52 74 PRO HG2 H 2.213 0.006 2 519 52 74 PRO HG3 H 2.097 0.006 2 520 52 74 PRO C C 176.370 0.25 1 521 52 74 PRO CA C 65.625 0.25 1 522 52 74 PRO CB C 32.014 0.25 1 523 52 74 PRO CD C 51.109 0.25 1 524 52 74 PRO CG C 28.037 0.25 1 525 53 75 ASP H H 8.303 0.006 1 526 53 75 ASP HA H 4.955 0.006 1 527 53 75 ASP HB2 H 3.136 0.006 2 528 53 75 ASP HB3 H 2.695 0.006 2 529 53 75 ASP C C 177.380 0.25 1 530 53 75 ASP CA C 52.034 0.25 1 531 53 75 ASP CB C 41.826 0.25 1 532 53 75 ASP N N 109.961 0.20 1 533 54 76 HIS H H 7.379 0.006 1 534 54 76 HIS HA H 5.421 0.006 1 535 54 76 HIS HB2 H 3.222 0.006 2 536 54 76 HIS HB3 H 2.469 0.006 2 537 54 76 HIS HD2 H 5.929 0.006 1 538 54 76 HIS C C 172.470 0.25 1 539 54 76 HIS CA C 56.943 0.25 1 540 54 76 HIS CB C 29.909 0.25 1 541 54 76 HIS N N 114.752 0.20 1 542 55 77 VAL H H 8.933 0.006 1 543 55 77 VAL HA H 4.837 0.006 1 544 55 77 VAL HB H 1.927 0.006 1 545 55 77 VAL HG1 H 0.901 0.006 2 546 55 77 VAL HG2 H 0.901 0.006 2 547 55 77 VAL C C 173.420 0.25 1 548 55 77 VAL CA C 59.429 0.25 1 549 55 77 VAL CB C 35.121 0.25 1 550 55 77 VAL CG1 C 22.098 0.25 1 551 55 77 VAL CG2 C 22.098 0.25 1 552 55 77 VAL N N 117.287 0.20 1 553 56 78 LEU H H 9.004 0.006 1 554 56 78 LEU HA H 5.466 0.006 1 555 56 78 LEU HB2 H 2.138 0.006 2 556 56 78 LEU HB3 H 1.602 0.006 2 557 56 78 LEU HD1 H 0.874 0.006 2 558 56 78 LEU HD2 H 0.874 0.006 2 559 56 78 LEU HG H 1.095 0.006 1 560 56 78 LEU C C 175.140 0.25 1 561 56 78 LEU CA C 53.084 0.25 1 562 56 78 LEU CB C 44.499 0.25 1 563 56 78 LEU CD1 C 22.767 0.25 1 564 56 78 LEU CD2 C 22.767 0.25 1 565 56 78 LEU CG C 26.172 0.25 1 566 56 78 LEU N N 130.334 0.20 1 567 57 79 MET H H 9.381 0.006 1 568 57 79 MET HA H 5.678 0.006 1 569 57 79 MET HB2 H 2.188 0.006 2 570 57 79 MET HB3 H 1.759 0.006 2 571 57 79 MET HG2 H 2.356 0.006 2 572 57 79 MET HG3 H 2.166 0.006 2 573 57 79 MET C C 175.160 0.25 1 574 57 79 MET CA C 54.216 0.25 1 575 57 79 MET CB C 37.309 0.25 1 576 57 79 MET CG C 32.374 0.25 1 577 57 79 MET N N 124.304 0.20 1 578 58 80 ILE H H 9.552 0.006 1 579 58 80 ILE HA H 4.957 0.006 1 580 58 80 ILE HB H 2.072 0.006 1 581 58 80 ILE HD1 H 0.947 0.006 1 582 58 80 ILE HG12 H 1.567 0.006 1 583 58 80 ILE HG13 H 1.098 0.006 1 584 58 80 ILE HG2 H 0.963 0.006 1 585 58 80 ILE C C 175.160 0.25 1 586 58 80 ILE CA C 61.338 0.25 1 587 58 80 ILE CB C 41.092 0.25 1 588 58 80 ILE CD1 C 14.599 0.25 1 589 58 80 ILE CG1 C 27.529 0.25 1 590 58 80 ILE CG2 C 18.353 0.25 1 591 58 80 ILE N N 122.359 0.20 1 592 59 81 LEU H H 9.549 0.006 1 593 59 81 LEU HA H 5.274 0.006 1 594 59 81 LEU HB2 H 1.545 0.006 2 595 59 81 LEU HB3 H 1.478 0.006 2 596 59 81 LEU HD1 H 0.431 0.006 2 597 59 81 LEU HD2 H 0.431 0.006 2 598 59 81 LEU HG H 0.508 0.006 1 599 59 81 LEU C C 174.280 0.25 1 600 59 81 LEU CA C 53.621 0.25 1 601 59 81 LEU CB C 46.837 0.25 1 602 59 81 LEU CD1 C 24.474 0.25 1 603 59 81 LEU CD2 C 24.474 0.25 1 604 59 81 LEU CG C 26.110 0.25 1 605 59 81 LEU N N 131.901 0.20 1 606 60 82 ASN H H 8.516 0.006 1 607 60 82 ASN HA H 5.851 0.006 1 608 60 82 ASN HB2 H 2.777 0.006 2 609 60 82 ASN HB3 H 2.384 0.006 2 610 60 82 ASN C C 174.840 0.25 1 611 60 82 ASN CA C 52.549 0.25 1 612 60 82 ASN CB C 43.188 0.25 1 613 60 82 ASN N N 120.142 0.20 1 614 61 83 SER H H 9.176 0.006 1 615 61 83 SER HA H 5.295 0.006 1 616 61 83 SER HB2 H 3.824 0.006 2 617 61 83 SER HB3 H 3.387 0.006 2 618 61 83 SER CA C 57.388 0.25 1 619 61 83 SER CB C 68.052 0.25 1 620 61 83 SER N N 116.871 0.20 1 621 62 84 PRO HA H 4.907 0.006 1 622 62 84 PRO HB2 H 2.371 0.006 2 623 62 84 PRO HB3 H 2.162 0.006 2 624 62 84 PRO HD2 H 3.830 0.006 2 625 62 84 PRO HD3 H 3.691 0.006 2 626 62 84 PRO HG2 H 2.055 0.006 2 627 62 84 PRO HG3 H 2.013 0.006 2 628 62 84 PRO C C 175.210 0.25 1 629 62 84 PRO CA C 64.539 0.25 1 630 62 84 PRO CB C 32.726 0.25 1 631 62 84 PRO CD C 51.173 0.25 1 632 62 84 PRO CG C 27.495 0.25 1 633 63 85 ASP H H 7.228 0.006 1 634 63 85 ASP HA H 4.630 0.006 1 635 63 85 ASP HB2 H 2.825 0.006 2 636 63 85 ASP HB3 H 2.825 0.006 2 637 63 85 ASP C C 174.540 0.25 1 638 63 85 ASP CA C 53.119 0.25 1 639 63 85 ASP CB C 42.880 0.25 1 640 63 85 ASP N N 112.313 0.20 1 641 64 86 GLU H H 8.761 0.006 1 642 64 86 GLU HA H 3.321 0.006 1 643 64 86 GLU HB2 H 1.750 0.006 2 644 64 86 GLU HB3 H 1.637 0.006 2 645 64 86 GLU HG2 H 1.762 0.006 2 646 64 86 GLU HG3 H 1.513 0.006 2 647 64 86 GLU C C 178.440 0.25 1 648 64 86 GLU CA C 59.937 0.25 1 649 64 86 GLU CB C 29.707 0.25 1 650 64 86 GLU CG C 37.096 0.25 1 651 64 86 GLU N N 120.055 0.20 1 652 65 87 ASP H H 8.332 0.006 1 653 65 87 ASP HA H 4.414 0.006 1 654 65 87 ASP HB2 H 2.582 0.006 2 655 65 87 ASP HB3 H 2.629 0.006 2 656 65 87 ASP C C 179.400 0.25 1 657 65 87 ASP CA C 57.203 0.25 1 658 65 87 ASP CB C 40.323 0.25 1 659 65 87 ASP N N 121.933 0.20 1 660 66 88 SER H H 8.949 0.006 1 661 66 88 SER HA H 4.169 0.006 1 662 66 88 SER HB2 H 3.776 0.006 2 663 66 88 SER HB3 H 3.776 0.006 2 664 66 88 SER C C 176.110 0.25 1 665 66 88 SER CA C 62.032 0.25 1 666 66 88 SER CB C 62.178 0.25 1 667 66 88 SER N N 119.726 0.20 1 668 67 89 LEU H H 7.737 0.006 1 669 67 89 LEU HA H 4.017 0.006 1 670 67 89 LEU HB2 H 1.760 0.006 2 671 67 89 LEU HB3 H 1.298 0.006 2 672 67 89 LEU HD1 H 0.714 0.006 2 673 67 89 LEU HD2 H 0.714 0.006 2 674 67 89 LEU HG H 0.767 0.006 1 675 67 89 LEU C C 177.790 0.25 1 676 67 89 LEU CA C 57.958 0.25 1 677 67 89 LEU CB C 42.394 0.25 1 678 67 89 LEU CD1 C 22.655 0.25 1 679 67 89 LEU CD2 C 22.655 0.25 1 680 67 89 LEU CG C 26.697 0.25 1 681 67 89 LEU N N 122.942 0.20 1 682 68 90 ALA H H 7.483 0.006 1 683 68 90 ALA HA H 3.780 0.006 1 684 68 90 ALA HB H 1.433 0.006 1 685 68 90 ALA C C 180.410 0.25 1 686 68 90 ALA CA C 54.782 0.25 1 687 68 90 ALA CB C 17.857 0.25 1 688 68 90 ALA N N 119.446 0.20 1 689 69 91 HIS H H 7.707 0.006 1 690 69 91 HIS HA H 4.377 0.006 1 691 69 91 HIS HB2 H 3.095 0.006 2 692 69 91 HIS HB3 H 3.095 0.006 2 693 69 91 HIS HD2 H 6.892 0.006 1 694 69 91 HIS C C 177.865 0.25 1 695 69 91 HIS CA C 59.518 0.25 1 696 69 91 HIS CB C 30.954 0.25 1 697 69 91 HIS N N 116.881 0.20 1 698 70 92 MET H H 8.467 0.006 1 699 70 92 MET HA H 4.087 0.006 1 700 70 92 MET HB2 H 2.003 0.006 2 701 70 92 MET HB3 H 1.515 0.006 2 702 70 92 MET HG2 H 2.547 0.006 2 703 70 92 MET HG3 H 2.240 0.006 2 704 70 92 MET C C 178.390 0.25 1 705 70 92 MET CA C 55.584 0.25 1 706 70 92 MET CB C 29.773 0.25 1 707 70 92 MET CG C 31.733 0.25 1 708 70 92 MET N N 116.968 0.20 1 709 71 93 GLN H H 8.309 0.006 1 710 71 93 GLN HA H 2.874 0.006 1 711 71 93 GLN HB2 H 1.720 0.006 2 712 71 93 GLN HB3 H 0.766 0.006 2 713 71 93 GLN HG2 H 1.858 0.006 2 714 71 93 GLN HG3 H -0.214 0.006 2 715 71 93 GLN C C 178.420 0.25 1 716 71 93 GLN CA C 58.852 0.25 1 717 71 93 GLN CB C 27.658 0.25 1 718 71 93 GLN CG C 34.522 0.25 1 719 71 93 GLN N N 120.665 0.20 1 720 72 94 ASN H H 6.899 0.006 1 721 72 94 ASN HA H 4.596 0.006 1 722 72 94 ASN HB2 H 3.033 0.006 2 723 72 94 ASN HB3 H 2.888 0.006 2 724 72 94 ASN C C 177.380 0.25 1 725 72 94 ASN CA C 56.037 0.25 1 726 72 94 ASN CB C 38.219 0.25 1 727 72 94 ASN N N 116.271 0.20 1 728 73 95 VAL H H 8.050 0.006 1 729 73 95 VAL HA H 3.983 0.006 1 730 73 95 VAL HB H 1.930 0.006 1 731 73 95 VAL HG1 H 0.932 0.006 2 732 73 95 VAL HG2 H 0.716 0.006 2 733 73 95 VAL C C 180.050 0.25 1 734 73 95 VAL CA C 66.515 0.25 1 735 73 95 VAL CB C 32.587 0.25 1 736 73 95 VAL CG1 C 21.195 0.25 1 737 73 95 VAL CG2 C 22.655 0.25 1 738 73 95 VAL N N 121.798 0.20 1 739 74 96 VAL H H 9.082 0.006 1 740 74 96 VAL HA H 3.986 0.006 1 741 74 96 VAL HB H 2.423 0.006 1 742 74 96 VAL HG1 H 1.375 0.006 2 743 74 96 VAL HG2 H 1.158 0.006 2 744 74 96 VAL C C 177.490 0.25 1 745 74 96 VAL CA C 67.947 0.25 1 746 74 96 VAL CB C 31.966 0.25 1 747 74 96 VAL CG1 C 23.032 0.25 1 748 74 96 VAL CG2 C 23.435 0.25 1 749 74 96 VAL N N 120.549 0.20 1 750 75 97 ALA H H 8.285 0.006 1 751 75 97 ALA HA H 4.108 0.006 1 752 75 97 ALA HB H 1.838 0.006 1 753 75 97 ALA C C 179.320 0.25 1 754 75 97 ALA CA C 56.117 0.25 1 755 75 97 ALA CB C 19.867 0.25 1 756 75 97 ALA N N 120.375 0.20 1 757 76 98 ASP H H 8.522 0.006 1 758 76 98 ASP HA H 4.356 0.006 1 759 76 98 ASP HB2 H 2.964 0.006 2 760 76 98 ASP HB3 H 2.764 0.006 2 761 76 98 ASP C C 179.100 0.25 1 762 76 98 ASP CA C 57.252 0.25 1 763 76 98 ASP CB C 41.335 0.25 1 764 76 98 ASP N N 116.871 0.20 1 765 77 99 HIS H H 8.162 0.006 1 766 77 99 HIS HA H 3.847 0.006 1 767 77 99 HIS HB2 H 3.073 0.006 2 768 77 99 HIS HB3 H 2.519 0.006 2 769 77 99 HIS HD2 H 6.536 0.006 1 770 77 99 HIS C C 177.440 0.25 1 771 77 99 HIS CA C 61.636 0.25 1 772 77 99 HIS CB C 29.328 0.25 1 773 77 99 HIS N N 116.758 0.20 1 774 78 100 LEU H H 8.718 0.006 1 775 78 100 LEU HA H 3.862 0.006 1 776 78 100 LEU HB2 H 1.883 0.006 2 777 78 100 LEU HB3 H 1.427 0.006 2 778 78 100 LEU HD1 H 0.706 0.006 2 779 78 100 LEU HD2 H 0.706 0.006 2 780 78 100 LEU HG H 0.891 0.006 1 781 78 100 LEU C C 177.720 0.25 1 782 78 100 LEU CA C 58.746 0.25 1 783 78 100 LEU CB C 40.324 0.25 1 784 78 100 LEU CD1 C 22.791 0.25 1 785 78 100 LEU CD2 C 22.791 0.25 1 786 78 100 LEU CG C 26.211 0.25 1 787 78 100 LEU N N 120.332 0.20 1 788 79 101 GLN H H 8.167 0.006 1 789 79 101 GLN HA H 3.973 0.006 1 790 79 101 GLN HB2 H 2.263 0.006 2 791 79 101 GLN HB3 H 2.093 0.006 2 792 79 101 GLN HG2 H 2.451 0.006 2 793 79 101 GLN HG3 H 2.311 0.006 2 794 79 101 GLN C C 178.990 0.25 1 795 79 101 GLN CA C 58.359 0.25 1 796 79 101 GLN CB C 29.575 0.25 1 797 79 101 GLN CG C 34.482 0.25 1 798 79 101 GLN N N 115.715 0.20 1 799 80 102 ARG H H 7.835 0.006 1 800 80 102 ARG HA H 3.990 0.006 1 801 80 102 ARG HB2 H 1.770 0.006 2 802 80 102 ARG HB3 H 1.770 0.006 2 803 80 102 ARG HD2 H 3.001 0.006 2 804 80 102 ARG HD3 H 2.831 0.006 2 805 80 102 ARG HG2 H 1.718 0.006 2 806 80 102 ARG HG3 H 1.516 0.006 2 807 80 102 ARG C C 178.540 0.25 1 808 80 102 ARG CA C 58.789 0.25 1 809 80 102 ARG CB C 30.218 0.25 1 810 80 102 ARG CD C 43.638 0.25 1 811 80 102 ARG CG C 27.699 0.25 1 812 80 102 ARG N N 118.207 0.20 1 813 81 103 MET H H 7.645 0.006 1 814 81 103 MET HA H 4.353 0.006 1 815 81 103 MET HB2 H 2.103 0.006 2 816 81 103 MET HB3 H 1.822 0.006 2 817 81 103 MET HG2 H 2.841 0.006 2 818 81 103 MET HG3 H 2.435 0.006 2 819 81 103 MET C C 176.300 0.25 1 820 81 103 MET CA C 55.646 0.25 1 821 81 103 MET CB C 32.620 0.25 1 822 81 103 MET CG C 32.864 0.25 1 823 81 103 MET N N 116.250 0.20 1 824 82 104 ALA H H 7.324 0.006 1 825 82 104 ALA HA H 4.386 0.006 1 826 82 104 ALA HB H 0.913 0.006 1 827 82 104 ALA CA C 51.004 0.25 1 828 82 104 ALA CB C 17.678 0.25 1 829 82 104 ALA N N 123.602 0.20 1 830 84 106 SER HA H 4.610 0.006 1 831 84 106 SER HB2 H 4.050 0.006 2 832 84 106 SER HB3 H 3.895 0.006 2 833 84 106 SER C C 173.480 0.25 1 834 84 106 SER CA C 58.041 0.25 1 835 84 106 SER CB C 64.139 0.25 1 836 85 107 GLU H H 7.443 0.006 1 837 85 107 GLU HA H 4.640 0.006 1 838 85 107 GLU HB2 H 1.958 0.006 2 839 85 107 GLU HB3 H 1.958 0.006 2 840 85 107 GLU HG2 H 2.176 0.006 2 841 85 107 GLU HG3 H 2.176 0.006 2 842 85 107 GLU CA C 55.058 0.25 1 843 85 107 GLU CB C 32.203 0.25 1 844 85 107 GLU CG C 35.322 0.25 1 845 85 107 GLU N N 119.316 0.20 1 846 86 108 SER HA H 4.549 0.006 1 847 86 108 SER HB2 H 3.892 0.006 2 848 86 108 SER HB3 H 3.775 0.006 2 849 86 108 SER C C 174.220 0.25 1 850 86 108 SER CA C 57.291 0.25 1 851 86 108 SER CB C 62.819 0.25 1 852 87 109 LEU H H 9.011 0.006 1 853 87 109 LEU HA H 4.606 0.006 1 854 87 109 LEU HB2 H 1.581 0.006 2 855 87 109 LEU HB3 H 1.007 0.006 2 856 87 109 LEU HD1 H 0.814 0.006 2 857 87 109 LEU HD2 H 0.814 0.006 2 858 87 109 LEU HG H 0.511 0.006 1 859 87 109 LEU C C 176.720 0.25 1 860 87 109 LEU CA C 54.024 0.25 1 861 87 109 LEU CB C 43.358 0.25 1 862 87 109 LEU CD1 C 22.190 0.25 1 863 87 109 LEU CD2 C 22.190 0.25 1 864 87 109 LEU CG C 26.282 0.25 1 865 87 109 LEU N N 126.582 0.20 1 866 88 110 GLU H H 8.530 0.006 1 867 88 110 GLU HA H 4.541 0.006 1 868 88 110 GLU HB2 H 1.963 0.006 2 869 88 110 GLU HB3 H 1.963 0.006 2 870 88 110 GLU HG2 H 2.224 0.006 2 871 88 110 GLU HG3 H 2.140 0.006 2 872 88 110 GLU C C 175.340 0.25 1 873 88 110 GLU CA C 55.555 0.25 1 874 88 110 GLU CB C 29.970 0.25 1 875 88 110 GLU CG C 36.003 0.25 1 876 88 110 GLU N N 123.263 0.20 1 877 89 111 ILE H H 8.842 0.006 1 878 89 111 ILE HA H 3.911 0.006 1 879 89 111 ILE HB H 1.713 0.006 1 880 89 111 ILE HD1 H 0.894 0.006 1 881 89 111 ILE HG12 H 1.279 0.006 1 882 89 111 ILE HG13 H 0.712 0.006 1 883 89 111 ILE HG2 H 0.352 0.006 1 884 89 111 ILE C C 173.250 0.25 1 885 89 111 ILE CA C 61.207 0.25 1 886 89 111 ILE CB C 38.989 0.25 1 887 89 111 ILE CD1 C 15.534 0.25 1 888 89 111 ILE CG1 C 26.866 0.25 1 889 89 111 ILE CG2 C 16.807 0.25 1 890 89 111 ILE N N 128.558 0.20 1 891 90 112 ALA H H 8.651 0.006 1 892 90 112 ALA HA H 4.733 0.006 1 893 90 112 ALA HB H 1.370 0.006 1 894 90 112 ALA C C 177.040 0.25 1 895 90 112 ALA CA C 50.598 0.25 1 896 90 112 ALA CB C 21.517 0.25 1 897 90 112 ALA N N 131.215 0.20 1 898 91 113 TRP H H 9.084 0.006 1 899 91 113 TRP HA H 5.129 0.006 1 900 91 113 TRP HB2 H 3.172 0.006 2 901 91 113 TRP HB3 H 2.867 0.006 2 902 91 113 TRP HD1 H 6.483 0.006 1 903 91 113 TRP HE1 H 8.940 0.006 1 904 91 113 TRP C C 176.725 0.25 1 905 91 113 TRP CA C 56.263 0.25 1 906 91 113 TRP CB C 31.282 0.25 1 907 91 113 TRP N N 125.391 0.20 1 908 91 113 TRP NE1 N 127.462 0.20 1 909 92 114 GLN H H 9.712 0.006 1 910 92 114 GLN HA H 5.078 0.006 1 911 92 114 GLN HB2 H 2.235 0.006 2 912 92 114 GLN HB3 H 2.136 0.006 2 913 92 114 GLN HG2 H 2.470 0.006 2 914 92 114 GLN HG3 H 2.470 0.006 2 915 92 114 GLN CA C 52.872 0.25 1 916 92 114 GLN CB C 30.288 0.25 1 917 92 114 GLN CG C 33.680 0.25 1 918 92 114 GLN N N 122.696 0.20 1 919 93 115 PRO HA H 4.689 0.006 1 920 93 115 PRO HB2 H 2.522 0.006 2 921 93 115 PRO HB3 H 2.039 0.006 2 922 93 115 PRO HD2 H 3.966 0.006 2 923 93 115 PRO HD3 H 3.848 0.006 2 924 93 115 PRO HG2 H 2.198 0.006 2 925 93 115 PRO HG3 H 2.152 0.006 2 926 93 115 PRO C C 176.690 0.25 1 927 93 115 PRO CA C 63.246 0.25 1 928 93 115 PRO CB C 32.152 0.25 1 929 93 115 PRO CD C 51.058 0.25 1 930 93 115 PRO CG C 27.563 0.25 1 931 94 116 ALA H H 8.429 0.006 1 932 94 116 ALA HA H 4.615 0.006 1 933 94 116 ALA HB H 1.412 0.006 1 934 94 116 ALA C C 177.230 0.25 1 935 94 116 ALA CA C 51.966 0.25 1 936 94 116 ALA CB C 20.497 0.25 1 937 94 116 ALA N N 125.566 0.20 1 938 95 117 GLU H H 8.754 0.006 1 939 95 117 GLU HA H 4.479 0.006 1 940 95 117 GLU HB2 H 2.139 0.006 2 941 95 117 GLU HB3 H 2.009 0.006 2 942 95 117 GLU HG2 H 2.356 0.006 2 943 95 117 GLU HG3 H 2.356 0.006 2 944 95 117 GLU CA C 56.146 0.25 1 945 95 117 GLU CB C 30.856 0.25 1 946 95 117 GLU CG C 36.223 0.25 1 947 95 117 GLU N N 121.044 0.20 1 stop_ save_