data_17203 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Acyl carrier protein from Brucella melitensis. Seattle Structure Genomics Center for Infectious Disease (SSGCID) ; _BMRB_accession_number 17203 _BMRB_flat_file_name bmr17203.str _Entry_type original _Submission_date 2010-09-23 _Accession_date 2010-09-23 _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 Barnwal 'Ravi pratap' . . 2 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "13C chemical shifts" 299 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-01 original author . stop_ _Original_release_date 2010-11-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of acyl carrier protein from Brucella melitensis.' _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 Barnwal 'Ravi Pratap' . . 2 Varani Gabriele . . stop_ _Journal_abbreviation 'Not known' _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 'Acyl carrier protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Acyl carrier protein' $ACP 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_ACP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8395.351 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; SMSDTAERVKKIVVEHLGVD ADKVTEGASFIDDLGADSLD TVELVMAFEEEFGVEIPDDA AETILTVGDAVKFIDKASA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 SER 4 ASP 5 THR 6 ALA 7 GLU 8 ARG 9 VAL 10 LYS 11 LYS 12 ILE 13 VAL 14 VAL 15 GLU 16 HIS 17 LEU 18 GLY 19 VAL 20 ASP 21 ALA 22 ASP 23 LYS 24 VAL 25 THR 26 GLU 27 GLY 28 ALA 29 SER 30 PHE 31 ILE 32 ASP 33 ASP 34 LEU 35 GLY 36 ALA 37 ASP 38 SER 39 LEU 40 ASP 41 THR 42 VAL 43 GLU 44 LEU 45 VAL 46 MET 47 ALA 48 PHE 49 GLU 50 GLU 51 GLU 52 PHE 53 GLY 54 VAL 55 GLU 56 ILE 57 PRO 58 ASP 59 ASP 60 ALA 61 ALA 62 GLU 63 THR 64 ILE 65 LEU 66 THR 67 VAL 68 GLY 69 ASP 70 ALA 71 VAL 72 LYS 73 PHE 74 ILE 75 ASP 76 LYS 77 ALA 78 SER 79 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2N57 "Nmr Structure Of Acyl Carrier Protein From Brucella Melitensis" 98.73 78 100.00 100.00 7.62e-44 EMBL CAJ10440 "Acyl carrier protein (ACP):Phosphopantetheine attachment site:Phosphopantetheine-binding domain [Brucella abortus 2308]" 98.73 78 100.00 100.00 7.62e-44 EMBL CDL75871 "acpP [Brucella canis str. Oliveri]" 98.73 78 100.00 100.00 7.62e-44 GB AAL52656 "acyl carrier protein [Brucella melitensis bv. 1 str. 16M]" 98.73 78 100.00 100.00 7.62e-44 GB AAN29402 "acyl carrier protein [Brucella suis 1330]" 98.73 78 100.00 100.00 7.62e-44 GB AAX73876 "AcpP, acyl carrier protein [Brucella abortus bv. 1 str. 9-941]" 98.73 78 100.00 100.00 7.62e-44 GB ABQ60146 "acyl carrier protein [Brucella ovis ATCC 25840]" 98.73 78 100.00 100.00 7.62e-44 GB ABS13303 "acyl carrier protein [Ochrobactrum anthropi ATCC 49188]" 98.73 78 100.00 100.00 7.62e-44 REF WP_002963616 "MULTISPECIES: acyl carrier protein [Brucellaceae]" 98.73 78 100.00 100.00 7.62e-44 REF WP_008039152 "acyl carrier protein [Bartonella tamiae]" 98.73 78 98.72 100.00 2.44e-43 REF WP_018427111 "MULTISPECIES: acyl carrier protein [Phyllobacteriaceae]" 98.73 78 97.44 98.72 9.10e-43 REF WP_024848545 "acyl carrier protein [Aminobacter sp. J41]" 98.73 78 98.72 100.00 3.17e-43 REF WP_035033204 "MULTISPECIES: acyl carrier protein [Proteobacteria]" 98.73 78 97.44 98.72 1.05e-42 SP A5VP30 "RecName: Full=Acyl carrier protein; Short=ACP" 98.73 78 100.00 100.00 7.62e-44 SP A9M8Y2 "RecName: Full=Acyl carrier protein; Short=ACP" 98.73 78 100.00 100.00 7.62e-44 SP B0CKE3 "RecName: Full=Acyl carrier protein; Short=ACP" 98.73 78 100.00 100.00 7.62e-44 SP B2S9V7 "RecName: Full=Acyl carrier protein; Short=ACP" 98.73 78 100.00 100.00 7.62e-44 SP C0RHG7 "RecName: Full=Acyl carrier protein; Short=ACP" 98.73 78 100.00 100.00 7.62e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ACP 'Brucella melitensis' 29459 Bacteria . Brucella melitensis 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 $ACP 'recombinant technology' . Escherichia coli . pET-28 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 $ACP 1.2-1.4 mM '[U-98% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ACP 1.2 mM '[U-95% 13C; U-95% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ACP 1.5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '3D HCCH-COSY' 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 'Acyl carrier protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 MET C C 172.090 0.050 1 2 2 2 MET CA C 56.460 0.050 1 3 2 2 MET CB C 33.330 0.050 1 4 3 3 SER H H 8.480 0.005 1 5 3 3 SER HA H 4.480 0.050 1 6 3 3 SER HB2 H 4.040 0.050 2 7 3 3 SER HB3 H 3.900 0.050 2 8 3 3 SER C C 169.800 0.050 1 9 3 3 SER CA C 59.010 0.050 1 10 3 3 SER CB C 63.640 0.050 1 11 3 3 SER N N 115.546 0.114 1 12 4 4 ASP H H 8.390 0.001 1 13 4 4 ASP HA H 4.720 0.050 1 14 4 4 ASP HB2 H 2.940 0.050 2 15 4 4 ASP HB3 H 2.740 0.050 2 16 4 4 ASP C C 173.210 0.050 1 17 4 4 ASP CA C 55.520 0.050 1 18 4 4 ASP CB C 41.360 0.050 1 19 4 4 ASP N N 122.884 0.020 1 20 5 5 THR H H 8.210 0.001 1 21 5 5 THR HA H 3.861 0.050 1 22 5 5 THR HB H 4.070 0.050 1 23 5 5 THR HG2 H 1.460 0.050 1 24 5 5 THR C C 171.840 0.050 1 25 5 5 THR CA C 66.870 0.050 1 26 5 5 THR CB C 68.140 0.050 1 27 5 5 THR CG2 C 23.450 0.050 1 28 5 5 THR N N 116.830 0.045 1 29 6 6 ALA H H 8.700 0.001 1 30 6 6 ALA HA H 3.828 0.050 1 31 6 6 ALA HB H 1.460 0.050 1 32 6 6 ALA C C 175.390 0.050 1 33 6 6 ALA CA C 56.410 0.050 1 34 6 6 ALA CB C 18.150 0.050 1 35 6 6 ALA N N 122.370 0.024 1 36 7 7 GLU H H 8.247 0.001 1 37 7 7 GLU HA H 4.020 0.050 1 38 7 7 GLU HB2 H 2.150 0.050 2 39 7 7 GLU HB3 H 2.100 0.050 2 40 7 7 GLU HG2 H 2.460 0.050 2 41 7 7 GLU HG3 H 2.360 0.050 2 42 7 7 GLU C C 175.320 0.050 1 43 7 7 GLU CA C 59.630 0.050 1 44 7 7 GLU CB C 29.750 0.050 1 45 7 7 GLU CG C 36.200 0.050 1 46 7 7 GLU N N 118.391 0.030 1 47 8 8 ARG H H 8.025 0.003 1 48 8 8 ARG HA H 4.120 0.050 1 49 8 8 ARG HB3 H 2.000 0.050 2 50 8 8 ARG HD2 H 3.000 0.050 2 51 8 8 ARG HD3 H 2.940 0.050 2 52 8 8 ARG HG2 H 1.710 0.050 2 53 8 8 ARG HG3 H 1.620 0.050 2 54 8 8 ARG C C 175.300 0.050 1 55 8 8 ARG CA C 59.890 0.050 1 56 8 8 ARG CB C 32.930 0.050 1 57 8 8 ARG CD C 42.150 0.050 1 58 8 8 ARG CG C 27.350 0.050 1 59 8 8 ARG N N 120.037 0.060 1 60 9 9 VAL H H 8.885 0.006 1 61 9 9 VAL HA H 3.744 0.050 1 62 9 9 VAL HB H 2.100 0.050 1 63 9 9 VAL HG1 H 0.850 0.050 1 64 9 9 VAL HG2 H 0.680 0.050 1 65 9 9 VAL C C 173.350 0.050 1 66 9 9 VAL CA C 67.280 0.050 1 67 9 9 VAL CB C 31.630 0.050 1 68 9 9 VAL CG1 C 21.590 0.050 2 69 9 9 VAL CG2 C 24.450 0.050 2 70 9 9 VAL N N 120.130 0.034 1 71 10 10 LYS H H 8.398 0.001 1 72 10 10 LYS HA H 3.760 0.050 1 73 10 10 LYS HB2 H 1.920 0.050 2 74 10 10 LYS HB3 H 1.880 0.050 2 75 10 10 LYS HD2 H 1.740 0.050 2 76 10 10 LYS HD3 H 1.690 0.050 2 77 10 10 LYS HE2 H 2.940 0.050 2 78 10 10 LYS HG2 H 1.360 0.050 2 79 10 10 LYS HG3 H 1.320 0.050 2 80 10 10 LYS C C 173.130 0.050 1 81 10 10 LYS CA C 61.010 0.050 1 82 10 10 LYS CB C 32.130 0.050 1 83 10 10 LYS CD C 30.220 0.050 1 84 10 10 LYS CE C 42.150 0.050 1 85 10 10 LYS CG C 25.290 0.050 1 86 10 10 LYS N N 119.040 0.030 1 87 11 11 LYS H H 7.710 0.002 1 88 11 11 LYS HA H 3.990 0.050 1 89 11 11 LYS HB3 H 2.010 0.050 2 90 11 11 LYS HD2 H 1.710 0.050 2 91 11 11 LYS HE2 H 2.990 0.050 2 92 11 11 LYS HG2 H 1.430 0.050 2 93 11 11 LYS C C 174.580 0.050 1 94 11 11 LYS CA C 60.110 0.050 1 95 11 11 LYS CB C 32.610 0.050 1 96 11 11 LYS CD C 29.680 0.050 1 97 11 11 LYS CE C 42.220 0.050 1 98 11 11 LYS CG C 25.140 0.050 1 99 11 11 LYS N N 117.180 0.053 1 100 12 12 ILE H H 7.468 0.001 1 101 12 12 ILE HA H 4.030 0.050 1 102 12 12 ILE HB H 2.301 0.050 1 103 12 12 ILE HD1 H 0.978 0.050 1 104 12 12 ILE HG12 H 1.350 0.050 2 105 12 12 ILE HG13 H 1.910 0.050 2 106 12 12 ILE HG2 H 0.740 0.050 1 107 12 12 ILE C C 174.250 0.050 1 108 12 12 ILE CA C 64.560 0.050 1 109 12 12 ILE CB C 38.690 0.050 1 110 12 12 ILE CD1 C 14.280 0.050 1 111 12 12 ILE CG1 C 29.590 0.050 1 112 12 12 ILE CG2 C 18.500 0.050 1 113 12 12 ILE N N 119.267 0.071 1 114 13 13 VAL H H 8.520 0.001 1 115 13 13 VAL HA H 3.500 0.050 1 116 13 13 VAL HB H 2.341 0.050 1 117 13 13 VAL HG1 H 1.080 0.050 2 118 13 13 VAL HG2 H 1.020 0.050 2 119 13 13 VAL C C 170.830 0.050 1 120 13 13 VAL CA C 67.420 0.050 1 121 13 13 VAL CB C 31.800 0.050 1 122 13 13 VAL CG1 C 23.450 0.050 2 123 13 13 VAL CG2 C 22.620 0.050 2 124 13 13 VAL N N 120.609 0.042 1 125 14 14 VAL H H 7.051 0.001 1 126 14 14 VAL HA H 3.610 0.050 1 127 14 14 VAL HB H 2.170 0.050 1 128 14 14 VAL HG1 H 1.080 0.050 2 129 14 14 VAL HG2 H 0.960 0.050 2 130 14 14 VAL C C 174.130 0.050 1 131 14 14 VAL CA C 66.530 0.050 1 132 14 14 VAL CB C 31.750 0.050 1 133 14 14 VAL CG1 C 22.300 0.050 2 134 14 14 VAL CG2 C 21.200 0.050 2 135 14 14 VAL N N 121.696 0.040 1 136 15 15 GLU H H 7.619 0.001 1 137 15 15 GLU HA H 3.927 0.050 1 138 15 15 GLU HB2 H 2.130 0.050 2 139 15 15 GLU HB3 H 2.050 0.050 2 140 15 15 GLU HG3 H 2.481 0.050 2 141 15 15 GLU C C 174.850 0.050 1 142 15 15 GLU CA C 59.020 0.050 1 143 15 15 GLU CB C 29.200 0.050 1 144 15 15 GLU CG C 36.330 0.050 1 145 15 15 GLU N N 119.492 0.039 1 146 16 16 HIS H H 8.610 0.002 1 147 16 16 HIS HA H 4.280 0.050 1 148 16 16 HIS HB2 H 3.150 0.050 2 149 16 16 HIS HB3 H 3.070 0.050 2 150 16 16 HIS C C 172.230 0.050 1 151 16 16 HIS CA C 59.300 0.050 1 152 16 16 HIS CB C 28.670 0.050 1 153 16 16 HIS N N 114.324 0.022 1 154 17 17 LEU H H 8.549 0.002 1 155 17 17 LEU HA H 4.570 0.050 1 156 17 17 LEU HB2 H 1.690 0.050 2 157 17 17 LEU HB3 H 1.947 0.050 2 158 17 17 LEU HD1 H 0.928 0.050 2 159 17 17 LEU HD2 H 0.834 0.050 2 160 17 17 LEU C C 174.100 0.050 1 161 17 17 LEU CA C 55.100 0.050 1 162 17 17 LEU CB C 42.340 0.050 1 163 17 17 LEU CD1 C 25.200 0.050 2 164 17 17 LEU CD2 C 22.240 0.050 2 165 17 17 LEU CG C 26.820 0.050 1 166 17 17 LEU N N 113.940 0.032 1 167 18 18 GLY H H 7.912 0.002 1 168 18 18 GLY HA2 H 3.930 0.050 2 169 18 18 GLY C C 170.360 0.050 1 170 18 18 GLY CA C 46.830 0.050 1 171 18 18 GLY N N 108.325 0.038 1 172 19 19 VAL H H 6.506 0.001 1 173 19 19 VAL HA H 4.422 0.050 1 174 19 19 VAL HB H 2.076 0.050 1 175 19 19 VAL HG1 H 0.930 0.050 2 176 19 19 VAL HG2 H 0.800 0.050 2 177 19 19 VAL C C 170.020 0.050 1 178 19 19 VAL CA C 58.410 0.050 1 179 19 19 VAL CB C 34.000 0.050 1 180 19 19 VAL CG1 C 21.980 0.050 2 181 19 19 VAL CG2 C 19.820 0.050 2 182 19 19 VAL N N 110.333 0.037 1 183 20 20 ASP H H 8.120 0.004 1 184 20 20 ASP HA H 4.393 0.050 1 185 20 20 ASP HB2 H 2.490 0.050 2 186 20 20 ASP HB3 H 2.720 0.050 2 187 20 20 ASP C C 173.500 0.050 1 188 20 20 ASP CA C 54.780 0.050 1 189 20 20 ASP CB C 41.970 0.050 1 190 20 20 ASP N N 121.558 0.025 1 191 21 21 ALA H H 8.710 0.001 1 192 21 21 ALA HA H 3.800 0.050 1 193 21 21 ALA HB H 1.445 0.050 1 194 21 21 ALA C C 175.670 0.050 1 195 21 21 ALA CA C 55.760 0.050 1 196 21 21 ALA CB C 19.000 0.050 1 197 21 21 ALA N N 126.344 0.041 1 198 22 22 ASP H H 8.508 0.050 1 199 22 22 ASP HA H 4.283 0.050 1 200 22 22 ASP HB2 H 2.680 0.050 2 201 22 22 ASP HB3 H 2.598 0.050 2 202 22 22 ASP C C 173.450 0.050 1 203 22 22 ASP CA C 56.120 0.050 1 204 22 22 ASP CB C 39.910 0.050 1 205 22 22 ASP N N 114.519 0.029 1 206 23 23 LYS H H 7.710 0.002 1 207 23 23 LYS HA H 4.203 0.050 1 208 23 23 LYS HB2 H 1.430 0.050 2 209 23 23 LYS HB3 H 1.830 0.050 2 210 23 23 LYS HD2 H 1.670 0.050 2 211 23 23 LYS HD3 H 1.430 0.050 2 212 23 23 LYS HE2 H 3.040 0.050 2 213 23 23 LYS HE3 H 2.950 0.050 2 214 23 23 LYS HG2 H 1.530 0.050 2 215 23 23 LYS HG3 H 1.443 0.050 2 216 23 23 LYS C C 172.370 0.050 1 217 23 23 LYS CA C 56.020 0.050 1 218 23 23 LYS CB C 32.970 0.050 1 219 23 23 LYS CD C 29.070 0.050 1 220 23 23 LYS CE C 42.300 0.050 1 221 23 23 LYS CG C 25.340 0.050 1 222 23 23 LYS N N 116.083 0.032 1 223 24 24 VAL H H 7.489 0.001 1 224 24 24 VAL HA H 3.720 0.050 1 225 24 24 VAL HB H 2.290 0.050 1 226 24 24 VAL HG1 H 0.959 0.050 2 227 24 24 VAL HG2 H 0.878 0.050 1 228 24 24 VAL C C 169.580 0.050 1 229 24 24 VAL CA C 62.800 0.050 1 230 24 24 VAL CB C 29.560 0.050 1 231 24 24 VAL CG1 C 22.940 0.050 2 232 24 24 VAL N N 120.262 0.025 1 233 25 25 THR H H 6.953 0.003 1 234 25 25 THR HA H 4.560 0.050 1 235 25 25 THR HB H 4.415 0.050 1 236 25 25 THR HG2 H 1.190 0.050 1 237 25 25 THR C C 171.050 0.050 1 238 25 25 THR CA C 59.260 0.050 1 239 25 25 THR CB C 70.940 0.050 1 240 25 25 THR CG2 C 21.270 0.050 1 241 25 25 THR N N 115.970 0.042 1 242 26 26 GLU H H 8.920 0.002 1 243 26 26 GLU HA H 4.749 0.050 1 244 26 26 GLU HB2 H 2.130 0.050 2 245 26 26 GLU HB3 H 1.989 0.050 2 246 26 26 GLU HG2 H 2.190 0.050 2 247 26 26 GLU HG3 H 2.240 0.050 2 248 26 26 GLU C C 173.220 0.050 1 249 26 26 GLU CA C 60.140 0.050 1 250 26 26 GLU CB C 29.690 0.050 1 251 26 26 GLU CG C 36.300 0.050 1 252 26 26 GLU N N 118.910 0.037 1 253 27 27 GLY H H 8.089 0.001 1 254 27 27 GLY HA2 H 3.582 0.050 2 255 27 27 GLY HA3 H 4.145 0.050 2 256 27 27 GLY C C 169.590 0.050 1 257 27 27 GLY CA C 44.360 0.050 1 258 27 27 GLY N N 103.890 0.038 1 259 28 28 ALA H H 7.403 0.001 1 260 28 28 ALA HA H 4.270 0.050 1 261 28 28 ALA HB H 1.410 0.050 1 262 28 28 ALA C C 172.380 0.050 1 263 28 28 ALA CA C 52.320 0.050 1 264 28 28 ALA CB C 18.590 0.050 1 265 28 28 ALA N N 123.479 0.024 1 266 29 29 SER H H 9.920 0.001 1 267 29 29 SER HA H 4.790 0.050 1 268 29 29 SER HB2 H 3.840 0.050 2 269 29 29 SER HB3 H 4.050 0.050 2 270 29 29 SER C C 173.590 0.050 1 271 29 29 SER CA C 56.100 0.050 1 272 29 29 SER CB C 63.280 0.050 1 273 29 29 SER N N 118.015 0.058 1 274 30 30 PHE H H 8.142 0.001 1 275 30 30 PHE HA H 4.090 0.050 1 276 30 30 PHE HB2 H 2.870 0.050 2 277 30 30 PHE HB3 H 3.010 0.050 2 278 30 30 PHE HD1 H 7.070 0.050 3 279 30 30 PHE HE1 H 7.105 0.050 3 280 30 30 PHE HZ H 7.143 0.050 1 281 30 30 PHE C C 171.680 0.050 1 282 30 30 PHE CA C 61.740 0.050 1 283 30 30 PHE CB C 38.210 0.050 1 284 30 30 PHE N N 126.515 0.044 1 285 31 31 ILE H H 8.450 0.002 1 286 31 31 ILE HA H 4.240 0.050 1 287 31 31 ILE HB H 1.730 0.050 1 288 31 31 ILE HD1 H 0.850 0.050 1 289 31 31 ILE HG12 H 1.590 0.050 2 290 31 31 ILE HG13 H 1.140 0.050 2 291 31 31 ILE HG2 H 0.930 0.050 1 292 31 31 ILE C C 174.620 0.050 1 293 31 31 ILE CA C 63.640 0.050 1 294 31 31 ILE CB C 39.060 0.050 1 295 31 31 ILE CD1 C 12.820 0.050 1 296 31 31 ILE CG1 C 27.860 0.050 1 297 31 31 ILE CG2 C 16.480 0.050 1 298 31 31 ILE N N 115.908 0.028 1 299 32 32 ASP H H 7.859 0.001 1 300 32 32 ASP HA H 4.418 0.050 1 301 32 32 ASP HB2 H 2.698 0.050 2 302 32 32 ASP HB3 H 2.429 0.050 2 303 32 32 ASP C C 172.900 0.050 1 304 32 32 ASP CA C 57.800 0.050 1 305 32 32 ASP CB C 40.870 0.050 1 306 32 32 ASP N N 116.087 0.030 1 307 33 33 ASP H H 7.936 0.003 1 308 33 33 ASP HA H 4.993 0.050 1 309 33 33 ASP HB2 H 3.080 0.050 2 310 33 33 ASP HB3 H 2.708 0.050 2 311 33 33 ASP C C 173.430 0.050 1 312 33 33 ASP CA C 56.340 0.050 1 313 33 33 ASP CB C 42.150 0.050 1 314 33 33 ASP N N 114.311 0.025 1 315 34 34 LEU H H 7.381 0.001 1 316 34 34 LEU HA H 4.483 0.050 1 317 34 34 LEU HB2 H 1.597 0.050 2 318 34 34 LEU HB3 H 1.527 0.050 2 319 34 34 LEU HD1 H 0.692 0.050 2 320 34 34 LEU HG H 0.705 0.050 1 321 34 34 LEU C C 172.580 0.050 1 322 34 34 LEU CA C 54.540 0.050 1 323 34 34 LEU CB C 41.440 0.050 1 324 34 34 LEU CD1 C 22.260 0.050 2 325 34 34 LEU CD2 C 21.830 0.050 2 326 34 34 LEU CG C 26.370 0.050 1 327 34 34 LEU N N 115.090 0.029 1 328 35 35 GLY H H 7.240 0.001 1 329 35 35 GLY HA2 H 3.912 0.050 2 330 35 35 GLY C C 170.310 0.050 1 331 35 35 GLY CA C 46.760 0.050 1 332 35 35 GLY N N 105.842 0.034 1 333 36 36 ALA H H 8.450 0.001 1 334 36 36 ALA HA H 4.552 0.050 1 335 36 36 ALA HB H 1.210 0.050 1 336 36 36 ALA C C 173.500 0.050 1 337 36 36 ALA CA C 52.220 0.050 1 338 36 36 ALA CB C 19.690 0.050 1 339 36 36 ALA N N 122.504 0.023 1 340 37 37 ASP H H 8.347 0.005 1 341 37 37 ASP HA H 4.638 0.050 1 342 37 37 ASP HB3 H 2.660 0.050 2 343 37 37 ASP C C 171.240 0.050 1 344 37 37 ASP CA C 54.170 0.050 1 345 37 37 ASP CB C 40.990 0.050 1 346 37 37 ASP N N 119.729 0.062 1 347 38 38 SER H H 7.778 0.015 1 348 38 38 SER HA H 4.219 0.050 1 349 38 38 SER HB3 H 3.820 0.050 2 350 38 38 SER CA C 60.030 0.050 1 351 38 38 SER CB C 64.920 0.050 1 352 38 38 SER N N 120.771 0.016 1 353 39 39 LEU C C 172.930 0.050 1 354 39 39 LEU CA C 51.970 0.050 1 355 39 39 LEU CB C 37.870 0.050 1 356 40 40 ASP H H 9.208 0.003 1 357 40 40 ASP HA H 4.911 0.050 1 358 40 40 ASP HB2 H 3.190 0.050 2 359 40 40 ASP HB3 H 2.740 0.050 2 360 40 40 ASP C C 172.910 0.050 1 361 40 40 ASP CA C 51.800 0.050 1 362 40 40 ASP CB C 42.340 0.050 1 363 40 40 ASP N N 122.116 0.033 1 364 41 41 THR H H 8.572 0.002 1 365 41 41 THR HA H 4.750 0.050 1 366 41 41 THR HB H 4.310 0.050 1 367 41 41 THR HG2 H 1.310 0.050 1 368 41 41 THR C C 171.970 0.050 1 369 41 41 THR CA C 60.520 0.050 1 370 41 41 THR CB C 66.090 0.050 1 371 41 41 THR CG2 C 21.550 0.050 1 372 41 41 THR N N 112.080 0.054 1 373 42 42 VAL H H 8.017 0.002 1 374 42 42 VAL HA H 3.130 0.050 1 375 42 42 VAL HB H 2.431 0.050 1 376 42 42 VAL HG1 H 0.360 0.050 1 377 42 42 VAL HG2 H 0.268 0.050 1 378 42 42 VAL CA C 57.300 0.050 1 379 42 42 VAL CB C 41.430 0.050 1 380 42 42 VAL CG1 C 25.370 0.050 2 381 42 42 VAL CG2 C 24.480 0.050 2 382 42 42 VAL N N 123.143 0.044 1 383 43 43 GLU C C 172.820 0.050 1 384 43 43 GLU CA C 62.111 0.050 1 385 43 43 GLU CB C 25.630 0.050 1 386 44 44 LEU H H 8.010 0.003 1 387 44 44 LEU HA H 4.227 0.050 1 388 44 44 LEU HB2 H 1.657 0.050 2 389 44 44 LEU HB3 H 1.831 0.050 2 390 44 44 LEU HD1 H 0.875 0.050 2 391 44 44 LEU HG H 1.650 0.050 1 392 44 44 LEU C C 172.650 0.050 1 393 44 44 LEU CA C 57.820 0.050 1 394 44 44 LEU CB C 40.490 0.050 1 395 44 44 LEU CD1 C 24.200 0.050 2 396 44 44 LEU CD2 C 23.810 0.050 2 397 44 44 LEU CG C 27.210 0.050 1 398 44 44 LEU N N 123.690 0.033 1 399 45 45 VAL H H 7.730 0.002 1 400 45 45 VAL HA H 3.280 0.050 1 401 45 45 VAL HB H 2.120 0.050 1 402 45 45 VAL HG1 H 0.990 0.050 2 403 45 45 VAL HG2 H 0.910 0.050 2 404 45 45 VAL C C 174.130 0.050 1 405 45 45 VAL CA C 68.040 0.050 1 406 45 45 VAL CB C 31.190 0.050 1 407 45 45 VAL CG1 C 21.880 0.050 2 408 45 45 VAL CG2 C 23.540 0.050 2 409 45 45 VAL N N 117.710 0.032 1 410 46 46 MET H H 7.720 0.007 1 411 46 46 MET HA H 4.260 0.050 1 412 46 46 MET HB2 H 2.610 0.050 2 413 46 46 MET HB3 H 2.560 0.050 2 414 46 46 MET HE H 2.080 0.050 1 415 46 46 MET HG2 H 2.740 0.050 2 416 46 46 MET C C 174.710 0.050 1 417 46 46 MET CA C 59.190 0.050 1 418 46 46 MET CB C 33.300 0.050 1 419 46 46 MET CE C 17.240 0.050 1 420 46 46 MET CG C 31.360 0.050 1 421 46 46 MET N N 117.132 0.058 1 422 47 47 ALA H H 7.821 0.001 1 423 47 47 ALA HA H 4.200 0.050 1 424 47 47 ALA HB H 1.100 0.050 1 425 47 47 ALA C C 177.490 0.050 1 426 47 47 ALA CA C 54.440 0.050 1 427 47 47 ALA CB C 18.160 0.050 1 428 47 47 ALA N N 122.130 0.027 1 429 48 48 PHE H H 8.773 0.002 1 430 48 48 PHE HA H 4.830 0.050 1 431 48 48 PHE HB2 H 3.210 0.050 2 432 48 48 PHE HB3 H 3.530 0.050 2 433 48 48 PHE HD1 H 7.070 0.050 3 434 48 48 PHE HE1 H 7.120 0.050 3 435 48 48 PHE HZ H 7.210 0.050 1 436 48 48 PHE C C 174.390 0.050 1 437 48 48 PHE CA C 57.920 0.050 1 438 48 48 PHE CB C 37.960 0.050 1 439 48 48 PHE N N 119.322 0.042 1 440 49 49 GLU H H 8.652 0.001 1 441 49 49 GLU HA H 4.220 0.050 1 442 49 49 GLU HB2 H 2.070 0.050 2 443 49 49 GLU HG3 H 2.440 0.050 2 444 49 49 GLU C C 175.860 0.050 1 445 49 49 GLU CA C 60.840 0.050 1 446 49 49 GLU CB C 29.930 0.050 1 447 49 49 GLU CG C 36.990 0.050 1 448 49 49 GLU N N 119.920 0.042 1 449 50 50 GLU H H 7.991 0.011 1 450 50 50 GLU HA H 4.080 0.050 1 451 50 50 GLU HB2 H 2.100 0.050 2 452 50 50 GLU HB3 H 2.140 0.050 2 453 50 50 GLU HG2 H 2.290 0.050 2 454 50 50 GLU C C 174.470 0.050 1 455 50 50 GLU CA C 59.060 0.050 1 456 50 50 GLU CB C 30.140 0.050 1 457 50 50 GLU CG C 36.040 0.050 1 458 50 50 GLU N N 118.031 0.072 1 459 51 51 GLU H H 8.187 0.005 1 460 51 51 GLU HA H 4.000 0.004 1 461 51 51 GLU HB3 H 1.560 0.050 2 462 51 51 GLU HG2 H 1.740 0.050 2 463 51 51 GLU C C 173.360 0.050 1 464 51 51 GLU CA C 58.540 0.050 1 465 51 51 GLU CB C 29.810 0.050 1 466 51 51 GLU CG C 34.020 0.050 1 467 51 51 GLU N N 118.430 0.041 1 468 52 52 PHE H H 8.031 0.001 1 469 52 52 PHE HA H 4.650 0.050 1 470 52 52 PHE HB2 H 2.820 0.050 2 471 52 52 PHE HB3 H 3.270 0.050 2 472 52 52 PHE HD1 H 7.655 0.050 3 473 52 52 PHE HE1 H 7.747 0.050 3 474 52 52 PHE C C 172.350 0.050 1 475 52 52 PHE CA C 58.670 0.050 1 476 52 52 PHE CB C 40.400 0.050 1 477 52 52 PHE N N 110.781 0.050 1 478 53 53 GLY H H 8.120 0.002 1 479 53 53 GLY HA2 H 4.010 0.050 2 480 53 53 GLY C C 170.480 0.050 1 481 53 53 GLY CA C 47.450 0.050 1 482 53 53 GLY N N 110.901 0.039 1 483 54 54 VAL H H 7.062 0.004 1 484 54 54 VAL HA H 4.682 0.050 1 485 54 54 VAL HB H 2.090 0.050 1 486 54 54 VAL HG1 H 0.870 0.050 2 487 54 54 VAL HG2 H 0.780 0.050 2 488 54 54 VAL C C 172.230 0.050 1 489 54 54 VAL CA C 58.290 0.050 1 490 54 54 VAL CB C 35.160 0.050 1 491 54 54 VAL CG1 C 18.740 0.050 2 492 54 54 VAL CG2 C 21.510 0.050 2 493 54 54 VAL N N 110.020 0.026 1 494 55 55 GLU H H 8.232 0.004 1 495 55 55 GLU HA H 4.530 0.050 1 496 55 55 GLU HB2 H 1.921 0.050 2 497 55 55 GLU HB3 H 2.211 0.050 2 498 55 55 GLU HG3 H 2.670 0.050 2 499 55 55 GLU C C 171.890 0.050 1 500 55 55 GLU CA C 55.500 0.050 1 501 55 55 GLU CB C 31.590 0.050 1 502 55 55 GLU N N 121.341 0.053 1 503 56 56 ILE H H 9.710 0.011 1 504 56 56 ILE HA H 4.470 0.050 1 505 56 56 ILE HB H 1.850 0.050 1 506 56 56 ILE HD1 H 0.910 0.050 1 507 56 56 ILE HG12 H 1.170 0.050 2 508 56 56 ILE HG13 H 1.510 0.050 2 509 56 56 ILE HG2 H 0.330 0.050 1 510 56 56 ILE CA C 58.320 0.050 1 511 56 56 ILE CB C 37.550 0.050 1 512 56 56 ILE CD1 C 12.960 0.050 1 513 56 56 ILE CG1 C 26.880 0.050 1 514 56 56 ILE CG2 C 16.890 0.050 1 515 56 56 ILE N N 126.273 0.026 1 516 57 57 PRO C C 172.760 0.050 1 517 57 57 PRO CA C 61.959 0.050 1 518 57 57 PRO CB C 32.385 0.050 1 519 58 58 ASP H H 8.770 0.002 1 520 58 58 ASP HA H 4.750 0.050 1 521 58 58 ASP HB3 H 2.620 0.050 2 522 58 58 ASP C C 173.780 0.050 1 523 58 58 ASP CA C 58.040 0.050 1 524 58 58 ASP CB C 40.030 0.050 1 525 58 58 ASP N N 121.730 0.047 1 526 59 59 ASP H H 8.590 0.002 1 527 59 59 ASP HA H 4.310 0.050 1 528 59 59 ASP HB3 H 2.620 0.050 2 529 59 59 ASP C C 173.830 0.050 1 530 59 59 ASP CA C 56.100 0.050 1 531 59 59 ASP CB C 39.300 0.050 1 532 59 59 ASP N N 115.728 0.047 1 533 60 60 ALA H H 7.262 0.001 1 534 60 60 ALA HA H 4.139 0.050 1 535 60 60 ALA HB H 1.170 0.050 1 536 60 60 ALA C C 176.100 0.050 1 537 60 60 ALA CA C 53.780 0.050 1 538 60 60 ALA CB C 19.220 0.050 1 539 60 60 ALA N N 122.620 0.025 1 540 61 61 ALA H H 8.369 0.001 1 541 61 61 ALA HA H 4.590 0.050 1 542 61 61 ALA HB H 1.350 0.050 1 543 61 61 ALA C C 175.320 0.050 1 544 61 61 ALA CA C 55.350 0.050 1 545 61 61 ALA CB C 18.160 0.050 1 546 61 61 ALA N N 121.470 0.053 1 547 62 62 GLU H H 7.401 0.001 1 548 62 62 GLU HA H 4.040 0.050 1 549 62 62 GLU HB3 H 2.060 0.050 2 550 62 62 GLU HG3 H 2.310 0.050 2 551 62 62 GLU C C 173.020 0.050 1 552 62 62 GLU CA C 58.290 0.050 1 553 62 62 GLU CB C 29.500 0.050 1 554 62 62 GLU CG C 36.110 0.050 1 555 62 62 GLU N N 112.990 0.043 1 556 63 63 THR H H 7.460 0.004 1 557 63 63 THR HA H 4.350 0.050 1 558 63 63 THR HB H 4.102 0.050 1 559 63 63 THR HG2 H 1.283 0.050 1 560 63 63 THR C C 170.190 0.050 1 561 63 63 THR CA C 61.540 0.050 1 562 63 63 THR CB C 69.550 0.050 1 563 63 63 THR CG2 C 21.480 0.050 1 564 63 63 THR N N 105.737 0.046 1 565 64 64 ILE H H 7.423 0.001 1 566 64 64 ILE HA H 4.121 0.050 1 567 64 64 ILE HB H 1.943 0.050 1 568 64 64 ILE HD1 H 0.336 0.050 1 569 64 64 ILE HG12 H 0.650 0.050 2 570 64 64 ILE HG2 H 0.980 0.050 1 571 64 64 ILE C C 169.080 0.050 1 572 64 64 ILE CA C 61.590 0.050 1 573 64 64 ILE CB C 36.400 0.050 1 574 64 64 ILE CD1 C 12.660 0.050 1 575 64 64 ILE CG1 C 27.090 0.050 1 576 64 64 ILE CG2 C 17.800 0.050 1 577 64 64 ILE N N 124.641 0.026 1 578 65 65 LEU H H 8.500 0.002 1 579 65 65 LEU HA H 4.700 0.050 1 580 65 65 LEU HB2 H 1.970 0.050 2 581 65 65 LEU HB3 H 1.590 0.050 2 582 65 65 LEU HD1 H 0.950 0.050 2 583 65 65 LEU HD2 H 0.873 0.050 2 584 65 65 LEU HG H 1.610 0.050 1 585 65 65 LEU C C 174.190 0.050 1 586 65 65 LEU CA C 55.850 0.050 1 587 65 65 LEU CB C 43.440 0.050 1 588 65 65 LEU CD1 C 25.160 0.050 2 589 65 65 LEU CD2 C 22.560 0.050 2 590 65 65 LEU CG C 27.200 0.050 1 591 65 65 LEU N N 126.224 0.025 1 592 66 66 THR H H 8.291 0.003 1 593 66 66 THR HA H 4.990 0.050 1 594 66 66 THR HB H 4.250 0.050 1 595 66 66 THR HG2 H 0.970 0.050 1 596 66 66 THR C C 170.170 0.050 1 597 66 66 THR CA C 58.290 0.050 1 598 66 66 THR CB C 73.990 0.050 1 599 66 66 THR CG2 C 21.160 0.050 1 600 66 66 THR N N 109.720 0.031 1 601 67 67 VAL H H 7.510 0.002 1 602 67 67 VAL HA H 4.000 0.050 1 603 67 67 VAL HB H 2.280 0.050 1 604 67 67 VAL HG1 H 0.860 0.050 1 605 67 67 VAL HG2 H 0.740 0.050 1 606 67 67 VAL C C 174.080 0.050 1 607 67 67 VAL CA C 67.110 0.050 1 608 67 67 VAL CB C 31.710 0.050 1 609 67 67 VAL CG1 C 20.600 0.050 2 610 67 67 VAL CG2 C 19.200 0.050 2 611 67 67 VAL N N 118.941 0.050 1 612 68 68 GLY H H 9.148 0.001 1 613 68 68 GLY HA2 H 3.710 0.050 2 614 68 68 GLY HA3 H 3.910 0.050 2 615 68 68 GLY C C 172.180 0.050 1 616 68 68 GLY CA C 47.210 0.050 1 617 68 68 GLY N N 106.659 0.040 1 618 69 69 ASP H H 8.104 0.004 1 619 69 69 ASP HA H 4.061 0.050 1 620 69 69 ASP HB2 H 2.840 0.050 2 621 69 69 ASP HB3 H 3.220 0.050 2 622 69 69 ASP C C 174.910 0.050 1 623 69 69 ASP CA C 57.510 0.050 1 624 69 69 ASP CB C 42.080 0.050 1 625 69 69 ASP N N 121.613 0.032 1 626 70 70 ALA H H 7.860 0.001 1 627 70 70 ALA HA H 3.870 0.050 1 628 70 70 ALA HB H 1.330 0.050 1 629 70 70 ALA C C 173.570 0.050 1 630 70 70 ALA CA C 55.820 0.050 1 631 70 70 ALA CB C 17.470 0.050 1 632 70 70 ALA N N 123.637 0.029 1 633 71 71 VAL H H 7.980 0.002 1 634 71 71 VAL HA H 3.023 0.050 1 635 71 71 VAL HB H 2.176 0.050 1 636 71 71 VAL HG1 H 0.910 0.050 1 637 71 71 VAL HG2 H 0.804 0.050 1 638 71 71 VAL C C 172.720 0.050 1 639 71 71 VAL CA C 66.520 0.050 1 640 71 71 VAL CB C 31.740 0.050 1 641 71 71 VAL CG1 C 22.540 0.050 2 642 71 71 VAL CG2 C 20.930 0.050 2 643 71 71 VAL N N 117.191 0.035 1 644 72 72 LYS H H 7.990 0.002 1 645 72 72 LYS HA H 3.980 0.050 1 646 72 72 LYS HB2 H 1.830 0.050 2 647 72 72 LYS HB3 H 1.490 0.050 2 648 72 72 LYS HD2 H 1.440 0.050 2 649 72 72 LYS CA C 59.630 0.050 1 650 72 72 LYS CB C 32.610 0.050 1 651 72 72 LYS CD C 29.350 0.050 1 652 72 72 LYS CE C 42.120 0.050 1 653 72 72 LYS CG C 24.970 0.050 1 654 72 72 LYS N N 115.890 0.028 1 655 73 73 PHE H H 8.168 0.001 1 656 73 73 PHE HA H 3.880 0.050 1 657 73 73 PHE HB2 H 2.970 0.050 2 658 73 73 PHE HB3 H 3.170 0.050 2 659 73 73 PHE HD1 H 6.970 0.050 3 660 73 73 PHE HE1 H 7.027 0.050 3 661 73 73 PHE HZ H 6.870 0.050 1 662 73 73 PHE C C 173.570 0.050 1 663 73 73 PHE CA C 62.020 0.050 1 664 73 73 PHE CB C 40.130 0.050 1 665 73 73 PHE N N 120.312 0.044 1 666 74 74 ILE H H 8.263 0.002 1 667 74 74 ILE HA H 3.180 0.050 1 668 74 74 ILE HB H 1.280 0.050 1 669 74 74 ILE HD1 H -0.069 0.050 1 670 74 74 ILE HG12 H 0.597 0.050 2 671 74 74 ILE HG2 H -0.110 0.050 1 672 74 74 ILE C C 174.150 0.050 1 673 74 74 ILE CA C 65.280 0.050 1 674 74 74 ILE CB C 37.520 0.050 1 675 74 74 ILE CD1 C 13.270 0.050 1 676 74 74 ILE CG1 C 29.540 0.050 1 677 74 74 ILE CG2 C 16.730 0.050 1 678 74 74 ILE N N 119.802 0.046 1 679 75 75 ASP H H 8.438 0.002 1 680 75 75 ASP HA H 4.347 0.050 1 681 75 75 ASP HB3 H 2.550 0.050 2 682 75 75 ASP C C 174.390 0.050 1 683 75 75 ASP CA C 57.590 0.050 1 684 75 75 ASP CB C 40.180 0.050 1 685 75 75 ASP N N 120.029 0.043 1 686 76 76 LYS H H 7.314 0.001 1 687 76 76 LYS HA H 4.751 0.050 1 688 76 76 LYS HB2 H 2.022 0.050 2 689 76 76 LYS HB3 H 1.630 0.050 2 690 76 76 LYS HE2 H 3.011 0.050 2 691 76 76 LYS HE3 H 3.201 0.050 2 692 76 76 LYS HG3 H 1.651 0.050 2 693 76 76 LYS C C 174.030 0.050 1 694 76 76 LYS CA C 58.550 0.050 1 695 76 76 LYS CB C 32.120 0.050 1 696 76 76 LYS CE C 42.130 0.050 1 697 76 76 LYS N N 119.576 0.051 1 698 77 77 ALA H H 7.840 0.001 1 699 77 77 ALA HA H 4.080 0.050 1 700 77 77 ALA HB H 1.220 0.050 1 701 77 77 ALA C C 174.020 0.050 1 702 77 77 ALA CA C 53.560 0.050 1 703 77 77 ALA CB C 19.020 0.050 1 704 77 77 ALA N N 121.120 0.026 1 705 78 78 SER H H 7.627 0.001 1 706 78 78 SER HA H 4.400 0.050 1 707 78 78 SER HB3 H 3.910 0.050 2 708 78 78 SER C C 168.940 0.050 1 709 78 78 SER CA C 58.770 0.050 1 710 78 78 SER CB C 64.250 0.050 1 711 78 78 SER N N 112.890 0.031 1 712 79 79 ALA H H 7.470 0.002 1 713 79 79 ALA HA H 4.080 0.050 1 714 79 79 ALA HB H 1.370 0.050 1 715 79 79 ALA CA C 54.150 0.050 1 716 79 79 ALA CB C 19.950 0.050 1 717 79 79 ALA N N 130.672 0.034 1 stop_ save_