data_4603 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tertiary structure of apo-D-alanyl carrier protein ; _BMRB_accession_number 4603 _BMRB_flat_file_name bmr4603.str _Entry_type original _Submission_date 2000-05-05 _Accession_date 2000-09-07 _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 Volkman B. F. . 2 Zhang Q. . . 3 Debabov D. V. . 4 Rivera E. . . 5 Kresheck G. . . 6 Neuhaus F. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 474 "13C chemical shifts" 349 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-07-30 original author . stop_ _Original_release_date 2001-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biosynthesis of D-alanyl-lipoteichoic acid: the tertiary structure of apo-D-alanyl carrier protein ; _Citation_status published _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 Volkman B. F. . 2 Zhang Q. . . 3 Debabov D. V. . 4 Rivera E. . . 5 Kresheck G. . . 6 Neuhaus F. C. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 40 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7964 _Page_last 7972 _Year 2001 _Details . loop_ _Keyword '3-helix bundle' stop_ save_ ################################## # Molecular system description # ################################## save_system_APO-D-ALANYL _Saveframe_category molecular_system _Mol_system_name 'APO-D-ALANYL CARRIER PROTEIN' _Abbreviation_common 'APO-D-ALANYL CARRIER PROTEIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apo-D-alanyl carrier protein' $APO-D-ALANYL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_APO-D-ALANYL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'APO-D-ALANYL CARRIER PROTEIN' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; ADEAIKNGVLDILADLTGSD DVKKNLDLNLFETGLLDSMG TVQLLLELQSQFGVDAPVSE FDRKEWDTPNKIIAKVEQAQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 ASP 3 4 GLU 4 5 ALA 5 6 ILE 6 7 LYS 7 8 ASN 8 9 GLY 9 10 VAL 10 11 LEU 11 12 ASP 12 13 ILE 13 14 LEU 14 15 ALA 15 16 ASP 16 17 LEU 17 18 THR 18 19 GLY 19 20 SER 20 21 ASP 21 22 ASP 22 23 VAL 23 24 LYS 24 25 LYS 25 26 ASN 26 27 LEU 27 28 ASP 28 29 LEU 29 30 ASN 30 31 LEU 31 32 PHE 32 33 GLU 33 34 THR 34 35 GLY 35 36 LEU 36 37 LEU 37 38 ASP 38 39 SER 39 40 MET 40 41 GLY 41 42 THR 42 43 VAL 43 44 GLN 44 45 LEU 45 46 LEU 46 47 LEU 47 48 GLU 48 49 LEU 49 50 GLN 50 51 SER 51 52 GLN 52 53 PHE 53 54 GLY 54 55 VAL 55 56 ASP 56 57 ALA 57 58 PRO 58 59 VAL 59 60 SER 60 61 GLU 61 62 PHE 62 63 ASP 63 64 ARG 64 65 LYS 65 66 GLU 66 67 TRP 67 68 ASP 68 69 THR 69 70 PRO 70 71 ASN 71 72 LYS 72 73 ILE 73 74 ILE 74 75 ALA 75 76 LYS 76 77 VAL 77 78 GLU 78 79 GLN 79 80 ALA 80 81 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-01 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 1DV5 "Tertiary Structure Of Apo-D-Alanyl Carrier Protein" 98.75 80 100.00 100.00 6.09e-47 PDB 1HQB "Tertiary Structure Of Apo-D-Alanyl Carrier Protein" 98.75 80 100.00 100.00 6.09e-47 DBJ BAI41283 "D-alanine--poly(phosphoribitol) ligase DltC [Lactobacillus rhamnosus GG]" 100.00 81 100.00 100.00 1.07e-47 EMBL CAR86674 "D-alanyl carrier protein DltC [Lactobacillus rhamnosus GG]" 100.00 81 100.00 100.00 1.07e-47 EMBL CAR89613 "D-alanyl carrier protein DltC [Lactobacillus rhamnosus Lc 705]" 100.00 81 100.00 100.00 1.07e-47 EMBL CDN21838 "D-alanine--poly(phosphoribitol) ligase subunit 2 [Lactobacillus rhamnosus]" 100.00 81 100.00 100.00 1.07e-47 GB AAB17659 "DltC [Lactobacillus casei]" 100.00 81 100.00 100.00 1.07e-47 GB AAF09203 "DltC [Lactobacillus rhamnosus]" 100.00 81 100.00 100.00 1.07e-47 GB ABI85297 "D-alanyl carrier protein [Lactobacillus rhamnosus GG]" 100.00 81 100.00 100.00 1.07e-47 GB AER63614 "D-alanine--poly(phosphoribitol) ligase, subunit 2 [Lactobacillus rhamnosus ATCC 8530]" 100.00 81 100.00 100.00 1.07e-47 GB AGP70576 "D-alanine-poly(phosphoribitol) ligase subunit 2 [Lactobacillus rhamnosus LOCK900]" 100.00 81 100.00 100.00 1.07e-47 REF WP_005685531 "D-alanine--poly(phosphoribitol) ligase subunit 2 [Lactobacillus rhamnosus]" 100.00 81 100.00 100.00 1.07e-47 REF WP_047677124 "D-alanine--poly(phosphoribitol) ligase subunit 2 [Lactobacillus rhamnosus]" 100.00 81 98.75 98.75 3.26e-47 SP P55153 "RecName: Full=D-alanine--poly(phosphoribitol) ligase subunit 2; AltName: Full=D-alanyl carrier protein; Short=DCP" 100.00 81 100.00 100.00 1.07e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $APO-D-ALANYL 'Lactobacillus casei' 1582 Bacteria . Lactobacillus casei 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 $APO-D-ALANYL 'recombinant technology' bacteria Escherichia coli BL21 PDCP1 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 $APO-D-ALANYL 1.2 mM [U-15N] phosphate 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $APO-D-ALANYL 1.8 mM '[U-15N; U-13C]' phosphate 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 95 loop_ _Task 'data processing' stop_ _Details 'Molecular Simulations' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data processing' stop_ _Details 'Frank Delaglio' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'data refinement' stop_ _Details 'Peter Guntert' save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.3 loop_ _Task 'data collection' stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task 'data analysis' stop_ _Details Bartels save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_2D_15N-filtered_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-filtered NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . pH temperature 298 . K 'ionic strength' 50 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DDS H 1 'methyl protons' ppm 0 external direct . . . . $entry_citation $entry_citation DDS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 $entry_citation $entry_citation DDS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'apo-D-alanyl 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 . 1 ALA CA C 51.4 0.15 1 2 . 1 ALA HA H 4.14 0.02 1 3 . 1 ALA HB H 1.44 0.02 1 4 . 1 ALA CB C 19.1 0.15 1 5 . 1 ALA C C 173.5 0.15 1 6 . 2 ASP N N 121.8 0.2 1 7 . 2 ASP H H 8.93 0.02 1 8 . 2 ASP CA C 54.2 0.15 1 9 . 2 ASP HA H 4.61 0.02 1 10 . 2 ASP CB C 41.7 0.15 1 11 . 2 ASP HB2 H 2.76 0.02 1 12 . 2 ASP HB3 H 2.76 0.02 1 13 . 2 ASP C C 176.7 0.15 1 14 . 3 GLU N N 125.4 0.2 1 15 . 3 GLU H H 8.91 0.02 1 16 . 3 GLU CA C 58.4 0.15 1 17 . 3 GLU HA H 4.09 0.02 1 18 . 3 GLU CB C 30.1 0.15 1 19 . 3 GLU HB2 H 2.07 0.02 1 20 . 3 GLU HB3 H 2.07 0.02 1 21 . 3 GLU CG C 36.0 0.15 1 22 . 3 GLU HG2 H 2.33 0.02 1 23 . 3 GLU HG3 H 2.33 0.02 1 24 . 3 GLU C C 176.8 0.15 1 25 . 4 ALA N N 121.4 0.2 1 26 . 4 ALA H H 8.32 0.02 1 27 . 4 ALA CA C 55.0 0.15 1 28 . 4 ALA HA H 4.23 0.02 1 29 . 4 ALA HB H 1.55 0.02 1 30 . 4 ALA CB C 18.1 0.15 1 31 . 4 ALA C C 181.4 0.15 1 32 . 5 ILE N N 120.2 0.2 1 33 . 5 ILE H H 7.97 0.02 1 34 . 5 ILE CA C 64.1 0.15 1 35 . 5 ILE HA H 3.74 0.02 1 36 . 5 ILE CB C 36.7 0.15 1 37 . 5 ILE HB H 1.88 0.02 1 38 . 5 ILE HG2 H 0.54 0.02 1 39 . 5 ILE CG2 C 17.5 0.15 1 40 . 5 ILE CG1 C 28.5 0.15 1 41 . 5 ILE HG12 H 1.62 0.02 2 42 . 5 ILE HG13 H 1.09 0.02 2 43 . 5 ILE HD1 H 0.80 0.02 1 44 . 5 ILE CD1 C 12.4 0.15 1 45 . 5 ILE C C 176.6 0.15 1 46 . 6 LYS N N 119.8 0.2 1 47 . 6 LYS H H 8.02 0.02 1 48 . 6 LYS CA C 59.9 0.15 1 49 . 6 LYS HA H 3.66 0.02 1 50 . 6 LYS CB C 31.9 0.15 1 51 . 6 LYS HB2 H 1.84 0.02 2 52 . 6 LYS HB3 H 1.80 0.02 2 53 . 6 LYS CG C 24.1 0.15 1 54 . 6 LYS HG2 H 1.40 0.02 2 55 . 6 LYS HG3 H 1.24 0.02 2 56 . 6 LYS CD C 29.5 0.15 1 57 . 6 LYS HD2 H 1.70 0.02 2 58 . 6 LYS HD3 H 1.66 0.02 2 59 . 6 LYS CE C 41.7 0.15 1 60 . 6 LYS HE2 H 2.89 0.02 1 61 . 6 LYS HE3 H 2.89 0.02 1 62 . 6 LYS C C 177.4 0.15 1 63 . 7 ASN N N 114.6 0.2 1 64 . 7 ASN H H 8.51 0.02 1 65 . 7 ASN CA C 55.8 0.15 1 66 . 7 ASN HA H 4.39 0.02 1 67 . 7 ASN CB C 37.5 0.15 1 68 . 7 ASN HB2 H 2.90 0.02 2 69 . 7 ASN HB3 H 2.81 0.02 2 70 . 7 ASN ND2 N 112.7 0.2 1 71 . 7 ASN HD21 H 7.05 0.02 2 72 . 7 ASN HD22 H 7.59 0.02 2 73 . 7 ASN C C 177.7 0.15 1 74 . 8 GLY N N 107.9 0.2 1 75 . 8 GLY H H 8.21 0.02 1 76 . 8 GLY CA C 47.1 0.15 1 77 . 8 GLY HA3 H 4.13 0.02 2 78 . 8 GLY HA2 H 4.07 0.02 2 79 . 8 GLY C C 176.9 0.15 1 80 . 9 VAL N N 122.8 0.2 1 81 . 9 VAL H H 8.77 0.02 1 82 . 9 VAL CA C 66.9 0.15 1 83 . 9 VAL HA H 3.60 0.02 1 84 . 9 VAL CB C 31.1 0.15 1 85 . 9 VAL HB H 2.12 0.02 1 86 . 9 VAL HG1 H 0.80 0.02 2 87 . 9 VAL HG2 H 0.77 0.02 2 88 . 9 VAL CG1 C 21.8 0.15 1 89 . 9 VAL CG2 C 24.3 0.15 1 90 . 9 VAL C C 177.7 0.15 1 91 . 10 LEU N N 118.6 0.2 1 92 . 10 LEU H H 8.37 0.02 1 93 . 10 LEU CA C 58.1 0.15 1 94 . 10 LEU HA H 3.94 0.02 1 95 . 10 LEU CB C 40.9 0.15 1 96 . 10 LEU HB2 H 2.11 0.02 2 97 . 10 LEU HB3 H 1.27 0.02 2 98 . 10 LEU CG C 26.1 0.15 1 99 . 10 LEU HG H 2.07 0.02 1 100 . 10 LEU HD1 H 0.93 0.02 2 101 . 10 LEU HD2 H 0.80 0.02 2 102 . 10 LEU CD1 C 25.8 0.15 1 103 . 10 LEU CD2 C 22.4 0.15 1 104 . 10 LEU C C 178.7 0.15 1 105 . 11 ASP N N 120.0 0.2 1 106 . 11 ASP H H 8.27 0.02 1 107 . 11 ASP CA C 57.5 0.15 1 108 . 11 ASP HA H 4.45 0.02 1 109 . 11 ASP CB C 39.6 0.15 1 110 . 11 ASP HB2 H 2.89 0.02 2 111 . 11 ASP HB3 H 2.74 0.02 2 112 . 11 ASP C C 179.1 0.15 1 113 . 12 ILE N N 121.2 0.2 1 114 . 12 ILE H H 7.61 0.02 1 115 . 12 ILE CA C 64.8 0.15 1 116 . 12 ILE HA H 3.92 0.02 1 117 . 12 ILE CB C 38.5 0.15 1 118 . 12 ILE HB H 2.07 0.02 1 119 . 12 ILE HG2 H 0.93 0.02 1 120 . 12 ILE CG2 C 16.9 0.15 1 121 . 12 ILE CG1 C 28.7 0.15 1 122 . 12 ILE HG12 H 1.97 0.02 2 123 . 12 ILE HG13 H 1.17 0.02 2 124 . 12 ILE HD1 H 0.93 0.02 1 125 . 12 ILE CD1 C 14.6 0.15 1 126 . 12 ILE C C 178.5 0.15 1 127 . 13 LEU N N 117.9 0.2 1 128 . 13 LEU H H 8.61 0.02 1 129 . 13 LEU CA C 57.5 0.15 1 130 . 13 LEU HA H 4.02 0.02 1 131 . 13 LEU CB C 42.9 0.15 1 132 . 13 LEU HB2 H 2.03 0.02 2 133 . 13 LEU HB3 H 1.28 0.02 2 134 . 13 LEU CG C 26.2 0.15 1 135 . 13 LEU HG H 2.06 0.02 1 136 . 13 LEU CD1 C 23.5 0.15 1 137 . 13 LEU CD2 C 23.6 0.15 1 138 . 13 LEU HD1 H 0.89 0.02 1 139 . 13 LEU HD2 H 0.89 0.02 1 140 . 13 LEU C C 179.7 0.15 1 141 . 14 ALA N N 126.5 0.2 1 142 . 14 ALA H H 9.15 0.02 1 143 . 14 ALA CA C 54.9 0.15 1 144 . 14 ALA HA H 4.26 0.02 1 145 . 14 ALA HB H 1.45 0.02 1 146 . 14 ALA CB C 17.9 0.15 1 147 . 14 ALA C C 179.6 0.15 1 148 . 15 ASP N N 119.5 0.2 1 149 . 15 ASP H H 7.75 0.02 1 150 . 15 ASP CA C 56.9 0.15 1 151 . 15 ASP HA H 4.40 0.02 1 152 . 15 ASP CB C 40.9 0.15 1 153 . 15 ASP HB2 H 2.85 0.02 1 154 . 15 ASP HB3 H 2.85 0.02 1 155 . 15 ASP C C 178.5 0.15 1 156 . 16 LEU N N 117.4 0.2 1 157 . 16 LEU H H 8.43 0.02 1 158 . 16 LEU CA C 56.9 0.15 1 159 . 16 LEU HA H 4.17 0.02 1 160 . 16 LEU CB C 43.1 0.15 1 161 . 16 LEU HB2 H 1.77 0.02 2 162 . 16 LEU HB3 H 1.50 0.02 2 163 . 16 LEU CG C 25.9 0.15 1 164 . 16 LEU HG H 0.88 0.02 1 165 . 16 LEU CD1 C 23.4 0.15 1 166 . 16 LEU CD2 C 23.4 0.15 1 167 . 16 LEU HD1 H 0.87 0.02 1 168 . 16 LEU HD2 H 0.87 0.02 1 169 . 16 LEU C C 179.1 0.15 1 170 . 17 THR N N 105.1 0.2 1 171 . 17 THR H H 8.19 0.02 1 172 . 17 THR CA C 62.3 0.15 1 173 . 17 THR HA H 4.38 0.02 1 174 . 17 THR CB C 70.9 0.15 1 175 . 17 THR HB H 4.25 0.02 1 176 . 17 THR HG2 H 1.21 0.02 1 177 . 17 THR HG1 H 4.48 0.02 1 178 . 17 THR CG2 C 21.0 0.15 1 179 . 17 THR C C 176.4 0.15 1 180 . 18 GLY N N 110.7 0.2 1 181 . 18 GLY H H 7.70 0.02 1 182 . 18 GLY CA C 45.8 0.15 1 183 . 18 GLY HA3 H 4.12 0.02 2 184 . 18 GLY HA2 H 3.90 0.02 2 185 . 18 GLY C C 173.2 0.15 1 186 . 19 SER N N 113.1 0.2 1 187 . 19 SER H H 7.94 0.02 1 188 . 19 SER CA C 56.3 0.15 1 189 . 19 SER HA H 4.77 0.02 1 190 . 19 SER CB C 64.9 0.15 1 191 . 19 SER HB2 H 3.74 0.02 1 192 . 19 SER HB3 H 3.74 0.02 1 193 . 19 SER C C 174.1 0.15 1 194 . 20 ASP N N 123.6 0.2 1 195 . 20 ASP H H 8.68 0.02 1 196 . 20 ASP CA C 54.5 0.15 1 197 . 20 ASP HA H 4.66 0.02 1 198 . 20 ASP CB C 40.2 0.15 1 199 . 20 ASP HB2 H 2.74 0.02 2 200 . 20 ASP HB3 H 2.67 0.02 2 201 . 20 ASP C C 178.2 0.15 1 202 . 21 ASP N N 122.3 0.2 1 203 . 21 ASP H H 8.65 0.02 1 204 . 21 ASP CA C 57.6 0.15 1 205 . 21 ASP HA H 4.29 0.02 1 206 . 21 ASP CB C 39.6 0.15 1 207 . 21 ASP HB2 H 2.47 0.02 2 208 . 21 ASP HB3 H 2.56 0.02 2 209 . 21 ASP C C 178.5 0.15 1 210 . 22 VAL N N 110.5 0.2 1 211 . 22 VAL H H 7.04 0.02 1 212 . 22 VAL CA C 63.2 0.15 1 213 . 22 VAL HA H 3.86 0.02 1 214 . 22 VAL CB C 30.8 0.15 1 215 . 22 VAL HB H 2.09 0.02 1 216 . 22 VAL HG1 H 0.91 0.02 2 217 . 22 VAL HG2 H 0.94 0.02 2 218 . 22 VAL CG1 C 22.0 0.15 1 219 . 22 VAL CG2 C 18.2 0.15 1 220 . 22 VAL C C 173.4 0.15 1 221 . 23 LYS N N 111.8 0.2 1 222 . 23 LYS H H 7.10 0.02 1 223 . 23 LYS CA C 57.3 0.15 1 224 . 23 LYS HA H 4.17 0.02 1 225 . 23 LYS CB C 32.5 0.15 1 226 . 23 LYS HB2 H 1.84 0.02 1 227 . 23 LYS HB3 H 1.84 0.02 1 228 . 23 LYS CG C 27.1 0.15 1 229 . 23 LYS HG2 H 1.33 0.02 1 230 . 23 LYS HG3 H 1.33 0.02 1 231 . 23 LYS CD C 29.5 0.15 1 232 . 23 LYS HD2 H 1.85 0.02 2 233 . 23 LYS HD3 H 1.69 0.02 2 234 . 23 LYS CE C 42.0 0.15 1 235 . 23 LYS HE2 H 2.86 0.02 2 236 . 23 LYS HE3 H 2.77 0.02 2 237 . 23 LYS C C 176.9 0.15 1 238 . 24 LYS N N 116.4 0.2 1 239 . 24 LYS H H 7.20 0.02 1 240 . 24 LYS CA C 56.2 0.15 1 241 . 24 LYS HA H 4.28 0.02 1 242 . 24 LYS CB C 33.7 0.15 1 243 . 24 LYS HB2 H 1.93 0.02 2 244 . 24 LYS HB3 H 1.76 0.02 2 245 . 24 LYS CG C 24.8 0.15 1 246 . 24 LYS HG2 H 1.45 0.02 2 247 . 24 LYS HG3 H 1.38 0.02 2 248 . 24 LYS CD C 28.7 0.15 1 249 . 24 LYS HD2 H 1.60 0.02 2 250 . 24 LYS HD3 H 1.64 0.02 2 251 . 24 LYS CE C 42.0 0.15 1 252 . 24 LYS HE2 H 2.90 0.02 1 253 . 24 LYS HE3 H 2.90 0.02 1 254 . 24 LYS C C 176.1 0.15 1 255 . 25 ASN N N 116.4 0.2 1 256 . 25 ASN H H 7.44 0.02 1 257 . 25 ASN CA C 51.2 0.15 1 258 . 25 ASN HA H 4.86 0.02 1 259 . 25 ASN CB C 38.0 0.15 1 260 . 25 ASN HB2 H 2.89 0.02 2 261 . 25 ASN HB3 H 2.71 0.02 2 262 . 25 ASN ND2 N 110.8 0.2 1 263 . 25 ASN HD21 H 7.01 0.02 2 264 . 25 ASN HD22 H 7.66 0.02 2 265 . 25 ASN C C 174.4 0.15 1 266 . 26 LEU N N 122.4 0.2 1 267 . 26 LEU H H 8.68 0.02 1 268 . 26 LEU CA C 56.9 0.15 1 269 . 26 LEU HA H 4.08 0.02 1 270 . 26 LEU CB C 40.4 0.15 1 271 . 26 LEU HB2 H 1.55 0.02 1 272 . 26 LEU HB3 H 1.55 0.02 1 273 . 26 LEU CG C 29.0 0.15 1 274 . 26 LEU HG H 1.65 0.02 1 275 . 26 LEU CD1 C 24.5 0.15 1 276 . 26 LEU CD2 C 24.7 0.15 1 277 . 26 LEU HD1 H 0.83 0.02 1 278 . 26 LEU HD2 H 0.83 0.02 1 279 . 26 LEU C C 176.3 0.15 1 280 . 27 ASP N N 115.9 0.2 1 281 . 27 ASP H H 7.95 0.02 1 282 . 27 ASP CA C 53.3 0.15 1 283 . 27 ASP HA H 5.08 0.02 1 284 . 27 ASP CB C 41.8 0.15 1 285 . 27 ASP HB2 H 3.04 0.02 2 286 . 27 ASP HB3 H 2.43 0.02 2 287 . 27 ASP C C 174.8 0.15 1 288 . 28 LEU N N 125.0 0.2 1 289 . 28 LEU H H 7.02 0.02 1 290 . 28 LEU CA C 55.8 0.15 1 291 . 28 LEU HA H 3.83 0.02 1 292 . 28 LEU CB C 43.6 0.15 1 293 . 28 LEU HB2 H 1.60 0.02 1 294 . 28 LEU HB3 H 1.60 0.02 1 295 . 28 LEU CG C 26.6 0.15 1 296 . 28 LEU HG H 1.42 0.02 1 297 . 28 LEU HD1 H 0.88 0.02 2 298 . 28 LEU HD2 H 0.74 0.02 2 299 . 28 LEU CD1 C 24.0 0.15 1 300 . 28 LEU CD2 C 26.5 0.15 1 301 . 28 LEU C C 174.4 0.15 1 302 . 29 ASN N N 122.3 0.2 1 303 . 29 ASN H H 8.62 0.02 1 304 . 29 ASN CA C 52.9 0.15 1 305 . 29 ASN HA H 5.18 0.02 1 306 . 29 ASN CB C 39.3 0.15 1 307 . 29 ASN HB2 H 3.01 0.02 2 308 . 29 ASN HB3 H 2.68 0.02 2 309 . 29 ASN ND2 N 117.1 0.2 1 310 . 29 ASN HD21 H 6.97 0.02 2 311 . 29 ASN HD22 H 8.01 0.02 2 312 . 29 ASN C C 177.0 0.15 1 313 . 30 LEU N N 128.1 0.2 1 314 . 30 LEU H H 9.23 0.02 1 315 . 30 LEU CA C 56.3 0.15 1 316 . 30 LEU HA H 3.69 0.02 1 317 . 30 LEU CB C 42.4 0.15 1 318 . 30 LEU HB2 H 0.96 0.02 1 319 . 30 LEU HB3 H 0.96 0.02 1 320 . 30 LEU CG C 26.9 0.15 1 321 . 30 LEU HG H 1.77 0.02 1 322 . 30 LEU HD1 H 0.69 0.02 2 323 . 30 LEU HD2 H 0.66 0.02 2 324 . 30 LEU CD1 C 23.5 0.15 1 325 . 30 LEU CD2 C 26.6 0.15 1 326 . 30 LEU C C 175.5 0.15 1 327 . 31 PHE N N 113.6 0.2 1 328 . 31 PHE H H 7.81 0.02 1 329 . 31 PHE CA C 58.4 0.15 1 330 . 31 PHE HA H 4.98 0.02 1 331 . 31 PHE CB C 39.8 0.15 1 332 . 31 PHE HB2 H 3.02 0.02 2 333 . 31 PHE HB3 H 3.37 0.02 2 334 . 31 PHE HD1 H 7.33 0.02 1 335 . 31 PHE HD2 H 7.33 0.02 1 336 . 31 PHE HE1 H 7.30 0.02 1 337 . 31 PHE HE2 H 7.30 0.02 1 338 . 31 PHE CD1 C 131.3 0.15 1 339 . 31 PHE CE1 C 130.9 0.15 1 340 . 31 PHE C C 179.7 0.15 1 341 . 32 GLU N N 123.3 0.2 1 342 . 32 GLU H H 8.89 0.02 1 343 . 32 GLU CA C 59.0 0.15 1 344 . 32 GLU HA H 4.15 0.02 1 345 . 32 GLU CB C 29.7 0.15 1 346 . 32 GLU HB2 H 2.13 0.02 2 347 . 32 GLU HB3 H 1.96 0.02 2 348 . 32 GLU CG C 36.0 0.15 1 349 . 32 GLU HG2 H 2.42 0.02 2 350 . 32 GLU HG3 H 2.34 0.02 2 351 . 32 GLU C C 179.7 0.15 1 352 . 33 THR N N 104.8 0.2 1 353 . 33 THR H H 7.57 0.02 1 354 . 33 THR CA C 61.4 0.15 1 355 . 33 THR HA H 4.32 0.02 1 356 . 33 THR CB C 70.1 0.15 1 357 . 33 THR HB H 4.39 0.02 1 358 . 33 THR HG2 H 1.37 0.02 1 359 . 33 THR CG2 C 21.4 0.15 1 360 . 33 THR C C 176.1 0.15 1 361 . 34 GLY N N 108.2 0.2 1 362 . 34 GLY H H 7.46 0.02 1 363 . 34 GLY CA C 45.5 0.15 1 364 . 34 GLY HA3 H 4.09 0.02 2 365 . 34 GLY HA2 H 3.84 0.02 2 366 . 34 GLY C C 174.2 0.15 1 367 . 35 LEU N N 120.7 0.2 1 368 . 35 LEU H H 7.49 0.02 1 369 . 35 LEU CA C 57.0 0.15 1 370 . 35 LEU HA H 4.15 0.02 1 371 . 35 LEU CB C 42.1 0.15 1 372 . 35 LEU HB2 H 1.81 0.02 2 373 . 35 LEU HB3 H 1.25 0.02 2 374 . 35 LEU CG C 27.1 0.15 1 375 . 35 LEU HG H 1.66 0.02 1 376 . 35 LEU HD1 H 0.86 0.02 2 377 . 35 LEU HD2 H 0.89 0.02 2 378 . 35 LEU CD1 C 25.6 0.15 1 379 . 35 LEU CD2 C 22.8 0.15 1 380 . 35 LEU C C 176.9 0.15 1 381 . 36 LEU N N 116.8 0.2 1 382 . 36 LEU H H 7.65 0.02 1 383 . 36 LEU CA C 52.8 0.15 1 384 . 36 LEU HA H 4.69 0.02 1 385 . 36 LEU CB C 45.6 0.15 1 386 . 36 LEU HB2 H 1.22 0.02 2 387 . 36 LEU HB3 H 0.84 0.02 2 388 . 36 LEU CG C 26.6 0.15 1 389 . 36 LEU HG H 1.37 0.02 1 390 . 36 LEU HD1 H 0.69 0.02 2 391 . 36 LEU HD2 H 0.71 0.02 2 392 . 36 LEU CD1 C 25.1 0.15 1 393 . 36 LEU CD2 C 24.6 0.15 1 394 . 36 LEU C C 175.0 0.15 1 395 . 37 ASP N N 122.2 0.2 1 396 . 37 ASP H H 7.79 0.02 1 397 . 37 ASP CA C 51.4 0.15 1 398 . 37 ASP HA H 4.84 0.02 1 399 . 37 ASP CB C 41.4 0.15 1 400 . 37 ASP HB2 H 3.30 0.02 2 401 . 37 ASP HB3 H 2.87 0.02 2 402 . 37 ASP C C 177.9 0.15 1 403 . 38 SER N N 117.0 0.2 1 404 . 38 SER H H 8.74 0.02 1 405 . 38 SER CA C 62.5 0.15 1 406 . 38 SER HA H 4.17 0.02 1 407 . 38 SER CB C 62.0 0.15 1 408 . 38 SER HB2 H 3.93 0.02 1 409 . 38 SER HB3 H 3.93 0.02 1 410 . 38 SER C C 176.8 0.15 1 411 . 39 MET N N 122.0 0.2 1 412 . 39 MET H H 8.18 0.02 1 413 . 39 MET CA C 57.8 0.15 1 414 . 39 MET HA H 4.35 0.02 1 415 . 39 MET CB C 31.6 0.15 1 416 . 39 MET HB2 H 2.19 0.02 2 417 . 39 MET HB3 H 2.21 0.02 2 418 . 39 MET CG C 32.2 0.15 1 419 . 39 MET HG2 H 2.69 0.02 2 420 . 39 MET HG3 H 2.60 0.02 2 421 . 39 MET HE H 2.09 0.02 1 422 . 39 MET CE C 16.8 0.15 1 423 . 39 MET C C 179.2 0.15 1 424 . 40 GLY N N 110.8 0.2 1 425 . 40 GLY H H 8.96 0.02 1 426 . 40 GLY CA C 46.8 0.15 1 427 . 40 GLY HA3 H 3.95 0.02 1 428 . 40 GLY HA2 H 3.95 0.02 1 429 . 40 GLY C C 175.6 0.15 1 430 . 41 THR N N 117.7 0.2 1 431 . 41 THR H H 8.18 0.02 1 432 . 41 THR CA C 67.3 0.15 1 433 . 41 THR HA H 3.71 0.02 1 434 . 41 THR CB C 67.8 0.15 1 435 . 41 THR HB H 4.19 0.02 1 436 . 41 THR HG2 H 0.79 0.02 1 437 . 41 THR CG2 C 20.7 0.15 1 438 . 41 THR C C 175.2 0.15 1 439 . 42 VAL N N 121.0 0.2 1 440 . 42 VAL H H 7.22 0.02 1 441 . 42 VAL CA C 66.6 0.15 1 442 . 42 VAL HA H 3.37 0.02 1 443 . 42 VAL CB C 31.4 0.15 1 444 . 42 VAL HB H 2.23 0.02 1 445 . 42 VAL HG1 H 1.03 0.02 2 446 . 42 VAL HG2 H 0.89 0.02 2 447 . 42 VAL CG1 C 22.5 0.15 1 448 . 42 VAL CG2 C 20.4 0.15 1 449 . 42 VAL C C 178.2 0.15 1 450 . 43 GLN N N 118.0 0.2 1 451 . 43 GLN H H 7.61 0.02 1 452 . 43 GLN CA C 58.4 0.15 1 453 . 43 GLN HA H 3.96 0.02 1 454 . 43 GLN CB C 27.9 0.15 1 455 . 43 GLN HB2 H 2.11 0.02 2 456 . 43 GLN HB3 H 2.22 0.02 2 457 . 43 GLN CG C 33.3 0.15 1 458 . 43 GLN HG2 H 2.47 0.02 1 459 . 43 GLN HG3 H 2.47 0.02 1 460 . 43 GLN NE2 N 111.9 0.2 1 461 . 43 GLN HE21 H 6.84 0.02 2 462 . 43 GLN HE22 H 7.50 0.02 2 463 . 43 GLN C C 177.8 0.15 1 464 . 44 LEU N N 120.5 0.2 1 465 . 44 LEU H H 8.50 0.02 1 466 . 44 LEU CA C 58.2 0.15 1 467 . 44 LEU HA H 3.82 0.02 1 468 . 44 LEU CB C 41.2 0.15 1 469 . 44 LEU HB2 H 2.29 0.02 1 470 . 44 LEU HB3 H 2.29 0.02 1 471 . 44 LEU CG C 27.2 0.15 1 472 . 44 LEU HG H 1.46 0.02 1 473 . 44 LEU HD1 H 0.84 0.02 2 474 . 44 LEU HD2 H 0.94 0.02 2 475 . 44 LEU CD1 C 25.7 0.15 1 476 . 44 LEU CD2 C 23.3 0.15 1 477 . 44 LEU C C 177.6 0.15 1 478 . 45 LEU N N 117.6 0.2 1 479 . 45 LEU H H 7.94 0.02 1 480 . 45 LEU CA C 58.0 0.15 1 481 . 45 LEU HA H 3.76 0.02 1 482 . 45 LEU CB C 40.1 0.15 1 483 . 45 LEU HB2 H 1.69 0.02 2 484 . 45 LEU HB3 H 1.30 0.02 2 485 . 45 LEU CG C 26.6 0.15 1 486 . 45 LEU HG H 1.48 0.02 1 487 . 45 LEU HD1 H 0.19 0.02 2 488 . 45 LEU HD2 H 0.04 0.02 2 489 . 45 LEU CD1 C 24.1 0.15 1 490 . 45 LEU CD2 C 20.8 0.15 1 491 . 45 LEU C C 179.9 0.15 1 492 . 46 LEU N N 120.7 0.2 1 493 . 46 LEU H H 7.97 0.02 1 494 . 46 LEU CA C 58.0 0.15 1 495 . 46 LEU HA H 4.13 0.02 1 496 . 46 LEU CB C 41.2 0.15 1 497 . 46 LEU HB2 H 1.89 0.02 2 498 . 46 LEU HB3 H 1.61 0.02 2 499 . 46 LEU CG C 26.5 0.15 1 500 . 46 LEU HG H 1.79 0.02 1 501 . 46 LEU HD1 H 0.84 0.02 2 502 . 46 LEU HD2 H 0.85 0.02 2 503 . 46 LEU CD1 C 24.9 0.15 1 504 . 46 LEU CD2 C 22.8 0.15 1 505 . 46 LEU C C 180.2 0.15 1 506 . 47 GLU N N 120.7 0.2 1 507 . 47 GLU H H 8.44 0.02 1 508 . 47 GLU CA C 58.9 0.15 1 509 . 47 GLU HA H 4.31 0.02 1 510 . 47 GLU CB C 28.8 0.15 1 511 . 47 GLU HB2 H 2.23 0.02 2 512 . 47 GLU HB3 H 2.16 0.02 2 513 . 47 GLU CG C 34.7 0.15 1 514 . 47 GLU HG2 H 2.54 0.02 1 515 . 47 GLU HG3 H 2.54 0.02 1 516 . 47 GLU C C 179.4 0.15 1 517 . 48 LEU N N 118.4 0.2 1 518 . 48 LEU H H 8.93 0.02 1 519 . 48 LEU CA C 57.7 0.15 1 520 . 48 LEU HA H 4.31 0.02 1 521 . 48 LEU CB C 41.0 0.15 1 522 . 48 LEU HB2 H 2.13 0.02 2 523 . 48 LEU HB3 H 1.41 0.02 2 524 . 48 LEU CG C 26.3 0.15 1 525 . 48 LEU HG H 0.99 0.02 1 526 . 48 LEU CD1 C 22.3 0.15 1 527 . 48 LEU CD2 C 22.3 0.15 1 528 . 48 LEU HD1 H 0.97 0.02 1 529 . 48 LEU HD2 H 0.97 0.02 1 530 . 48 LEU C C 180.2 0.15 1 531 . 49 GLN N N 121.5 0.2 1 532 . 49 GLN H H 8.28 0.02 1 533 . 49 GLN CA C 59.5 0.15 1 534 . 49 GLN HA H 4.33 0.02 1 535 . 49 GLN CB C 28.5 0.15 1 536 . 49 GLN HB2 H 2.31 0.02 1 537 . 49 GLN HB3 H 2.31 0.02 1 538 . 49 GLN CG C 33.6 0.15 1 539 . 49 GLN HG2 H 2.46 0.02 1 540 . 49 GLN HG3 H 2.46 0.02 1 541 . 49 GLN NE2 N 111.0 0.2 1 542 . 49 GLN HE21 H 6.73 0.02 2 543 . 49 GLN HE22 H 7.48 0.02 2 544 . 49 GLN C C 178.6 0.15 1 545 . 50 SER N N 114.5 0.2 1 546 . 50 SER H H 8.25 0.02 1 547 . 50 SER CA C 60.9 0.15 1 548 . 50 SER HA H 4.16 0.02 1 549 . 50 SER CB C 62.9 0.15 1 550 . 50 SER HB2 H 3.98 0.02 1 551 . 50 SER HB3 H 3.98 0.02 1 552 . 50 SER C C 176.5 0.15 1 553 . 51 GLN N N 116.4 0.2 1 554 . 51 GLN H H 8.56 0.02 1 555 . 51 GLN CA C 57.8 0.15 1 556 . 51 GLN HA H 4.07 0.02 1 557 . 51 GLN CB C 29.5 0.15 1 558 . 51 GLN HB2 H 1.28 0.02 2 559 . 51 GLN HB3 H 1.59 0.02 2 560 . 51 GLN CG C 33.7 0.15 1 561 . 51 GLN HG2 H 1.91 0.02 2 562 . 51 GLN HG3 H 2.10 0.02 2 563 . 51 GLN NE2 N 111.7 0.2 1 564 . 51 GLN HE21 H 7.49 0.02 2 565 . 51 GLN HE22 H 6.69 0.02 2 566 . 51 GLN C C 177.2 0.15 1 567 . 52 PHE N N 112.5 0.2 1 568 . 52 PHE H H 7.57 0.02 1 569 . 52 PHE CA C 56.9 0.15 1 570 . 52 PHE HA H 5.11 0.02 1 571 . 52 PHE CB C 42.2 0.15 1 572 . 52 PHE HB2 H 3.51 0.02 2 573 . 52 PHE HB3 H 2.89 0.02 2 574 . 52 PHE HD1 H 7.27 0.02 1 575 . 52 PHE HD2 H 7.27 0.02 1 576 . 52 PHE HE1 H 7.26 0.02 1 577 . 52 PHE HE2 H 7.26 0.02 1 578 . 52 PHE CD1 C 130.9 0.15 1 579 . 52 PHE CE1 C 132.1 0.15 1 580 . 52 PHE CZ C 129.2 0.15 1 581 . 52 PHE HZ H 7.20 0.02 1 582 . 52 PHE C C 176.1 0.15 1 583 . 53 GLY N N 108.9 0.2 1 584 . 53 GLY H H 7.75 0.02 1 585 . 53 GLY CA C 46.4 0.15 1 586 . 53 GLY HA3 H 4.08 0.02 2 587 . 53 GLY HA2 H 4.04 0.02 2 588 . 53 GLY C C 174.1 0.15 1 589 . 54 VAL N N 118.7 0.2 1 590 . 54 VAL H H 7.04 0.02 1 591 . 54 VAL CA C 61.8 0.15 1 592 . 54 VAL HA H 3.95 0.02 1 593 . 54 VAL CB C 32.2 0.15 1 594 . 54 VAL HB H 1.84 0.02 1 595 . 54 VAL HG1 H 1.01 0.02 2 596 . 54 VAL HG2 H 1.03 0.02 2 597 . 54 VAL CG1 C 22.5 0.15 1 598 . 54 VAL CG2 C 20.8 0.15 1 599 . 54 VAL C C 177.4 0.15 1 600 . 55 ASP N N 127.4 0.2 1 601 . 55 ASP H H 8.74 0.02 1 602 . 55 ASP CA C 53.2 0.15 1 603 . 55 ASP HA H 4.70 0.02 1 604 . 55 ASP CB C 41.0 0.15 1 605 . 55 ASP HB2 H 2.77 0.02 2 606 . 55 ASP HB3 H 2.59 0.02 2 607 . 55 ASP C C 175.1 0.15 1 608 . 56 ALA N N 127.2 0.2 1 609 . 56 ALA H H 8.12 0.02 1 610 . 56 ALA CA C 49.6 0.15 1 611 . 56 ALA HA H 4.67 0.02 1 612 . 56 ALA HB H 1.24 0.02 1 613 . 56 ALA CB C 18.8 0.15 1 614 . 56 ALA C C 174.4 0.15 1 615 . 57 PRO CD C 50.1 0.15 1 616 . 57 PRO CA C 62.4 0.15 1 617 . 57 PRO HA H 4.50 0.02 1 618 . 57 PRO CB C 31.4 0.15 1 619 . 57 PRO HB2 H 2.29 0.02 2 620 . 57 PRO HB3 H 1.93 0.02 2 621 . 57 PRO CG C 27.0 0.15 1 622 . 57 PRO HG2 H 1.98 0.02 2 623 . 57 PRO HG3 H 1.93 0.02 2 624 . 57 PRO HD2 H 3.73 0.02 2 625 . 57 PRO HD3 H 3.52 0.02 2 626 . 57 PRO C C 177.3 0.15 1 627 . 58 VAL N N 122.1 0.2 1 628 . 58 VAL H H 8.38 0.02 1 629 . 58 VAL CA C 64.1 0.15 1 630 . 58 VAL HA H 3.79 0.02 1 631 . 58 VAL CB C 31.6 0.15 1 632 . 58 VAL HB H 2.08 0.02 1 633 . 58 VAL CG1 C 20.6 0.15 1 634 . 58 VAL CG2 C 20.6 0.15 1 635 . 58 VAL HG1 H 0.90 0.02 1 636 . 58 VAL HG2 H 0.90 0.02 1 637 . 58 VAL C C 175.6 0.15 1 638 . 59 SER N N 114.9 0.2 1 639 . 59 SER H H 8.18 0.02 1 640 . 59 SER CA C 59.2 0.15 1 641 . 59 SER HA H 4.31 0.02 1 642 . 59 SER CB C 62.8 0.15 1 643 . 59 SER HB2 H 3.97 0.02 2 644 . 59 SER HB3 H 3.88 0.02 2 645 . 59 SER C C 174.8 0.15 1 646 . 60 GLU N N 119.4 0.2 1 647 . 60 GLU H H 7.73 0.02 1 648 . 60 GLU CA C 55.5 0.15 1 649 . 60 GLU HA H 4.39 0.02 1 650 . 60 GLU CB C 29.8 0.15 1 651 . 60 GLU HB2 H 2.22 0.02 2 652 . 60 GLU HB3 H 1.85 0.02 2 653 . 60 GLU CG C 35.7 0.15 1 654 . 60 GLU HG2 H 2.22 0.02 1 655 . 60 GLU HG3 H 2.22 0.02 1 656 . 60 GLU C C 174.1 0.15 1 657 . 61 PHE N N 122.6 0.2 1 658 . 61 PHE H H 7.73 0.02 1 659 . 61 PHE CA C 58.6 0.15 1 660 . 61 PHE HA H 4.23 0.02 1 661 . 61 PHE CB C 39.5 0.15 1 662 . 61 PHE HB2 H 2.91 0.02 1 663 . 61 PHE HB3 H 2.91 0.02 1 664 . 61 PHE HD1 H 6.76 0.02 1 665 . 61 PHE HD2 H 6.76 0.02 1 666 . 61 PHE HE1 H 6.47 0.02 1 667 . 61 PHE HE2 H 6.47 0.02 1 668 . 61 PHE CD1 C 130.5 0.15 1 669 . 61 PHE CE1 C 130.5 0.15 1 670 . 61 PHE CZ C 128.0 0.15 1 671 . 61 PHE HZ H 6.73 0.02 1 672 . 61 PHE C C 176.6 0.15 1 673 . 62 ASP N N 127.5 0.2 1 674 . 62 ASP H H 8.03 0.02 1 675 . 62 ASP CA C 51.9 0.15 1 676 . 62 ASP HA H 4.64 0.02 1 677 . 62 ASP CB C 41.3 0.15 1 678 . 62 ASP HB2 H 2.78 0.02 2 679 . 62 ASP HB3 H 2.48 0.02 2 680 . 62 ASP C C 177.2 0.15 1 681 . 63 ARG N N 125.6 0.2 1 682 . 63 ARG H H 8.63 0.02 1 683 . 63 ARG CA C 59.5 0.15 1 684 . 63 ARG HA H 3.54 0.02 1 685 . 63 ARG CB C 29.8 0.15 1 686 . 63 ARG HB2 H 1.58 0.02 1 687 . 63 ARG HB3 H 1.58 0.02 1 688 . 63 ARG CG C 26.5 0.15 1 689 . 63 ARG HG2 H 1.37 0.02 2 690 . 63 ARG HG3 H 1.21 0.02 2 691 . 63 ARG CD C 43.2 0.15 1 692 . 63 ARG HD2 H 2.49 0.02 1 693 . 63 ARG HD3 H 2.49 0.02 1 694 . 63 ARG NE N 84.9 0.2 1 695 . 63 ARG HE H 6.96 0.02 1 696 . 63 ARG C C 177.5 0.15 1 697 . 64 LYS N N 115.5 0.2 1 698 . 64 LYS H H 7.98 0.02 1 699 . 64 LYS CA C 58.0 0.15 1 700 . 64 LYS HA H 4.22 0.02 1 701 . 64 LYS CB C 31.2 0.15 1 702 . 64 LYS HB2 H 1.81 0.02 1 703 . 64 LYS HB3 H 1.81 0.02 1 704 . 64 LYS CG C 24.7 0.15 1 705 . 64 LYS HG2 H 1.43 0.02 1 706 . 64 LYS HG3 H 1.43 0.02 1 707 . 64 LYS CD C 28.7 0.15 1 708 . 64 LYS HD2 H 1.71 0.02 1 709 . 64 LYS HD3 H 1.71 0.02 1 710 . 64 LYS CE C 41.4 0.15 1 711 . 64 LYS HE2 H 3.00 0.02 1 712 . 64 LYS HE3 H 3.00 0.02 1 713 . 64 LYS C C 176.0 0.15 1 714 . 65 GLU N N 114.3 0.2 1 715 . 65 GLU H H 7.75 0.02 1 716 . 65 GLU CA C 56.1 0.15 1 717 . 65 GLU HA H 4.21 0.02 1 718 . 65 GLU CB C 30.3 0.15 1 719 . 65 GLU HB2 H 1.75 0.02 2 720 . 65 GLU HB3 H 2.00 0.02 2 721 . 65 GLU CG C 36.5 0.15 1 722 . 65 GLU HG2 H 2.08 0.02 2 723 . 65 GLU HG3 H 2.27 0.02 2 724 . 65 GLU C C 174.7 0.15 1 725 . 66 TRP N N 117.4 0.2 1 726 . 66 TRP H H 7.65 0.02 1 727 . 66 TRP CA C 55.7 0.15 1 728 . 66 TRP HA H 4.54 0.02 1 729 . 66 TRP CB C 31.1 0.15 1 730 . 66 TRP HB2 H 2.54 0.02 2 731 . 66 TRP HB3 H 3.88 0.02 2 732 . 66 TRP CD1 C 128.8 0.15 1 733 . 66 TRP CE3 C 118.9 0.15 1 734 . 66 TRP NE1 N 128.9 0.2 1 735 . 66 TRP HD1 H 7.13 0.02 1 736 . 66 TRP HE3 H 7.51 0.02 1 737 . 66 TRP CZ3 C 120.5 0.15 1 738 . 66 TRP CZ2 C 114.3 0.15 1 739 . 66 TRP HE1 H 10.22 0.02 1 740 . 66 TRP HZ3 H 6.80 0.02 1 741 . 66 TRP CH2 C 123.0 0.15 1 742 . 66 TRP HZ2 H 7.47 0.02 1 743 . 66 TRP HH2 H 6.89 0.02 1 744 . 66 TRP C C 175.5 0.15 1 745 . 67 ASP N N 111.8 0.2 1 746 . 67 ASP H H 7.11 0.02 1 747 . 67 ASP CA C 55.2 0.15 1 748 . 67 ASP HA H 4.50 0.02 1 749 . 67 ASP CB C 41.4 0.15 1 750 . 67 ASP HB2 H 3.37 0.02 2 751 . 67 ASP HB3 H 3.13 0.02 2 752 . 67 ASP C C 175.5 0.15 1 753 . 68 THR N N 107.1 0.2 1 754 . 68 THR H H 7.24 0.02 1 755 . 68 THR CA C 57.2 0.15 1 756 . 68 THR HA H 5.68 0.02 1 757 . 68 THR CB C 70.8 0.15 1 758 . 68 THR HB H 4.48 0.02 1 759 . 68 THR HG2 H 1.11 0.02 1 760 . 68 THR HG1 H 5.79 0.02 1 761 . 68 THR CG2 C 21.1 0.15 1 762 . 68 THR C C 173.9 0.15 1 763 . 69 PRO CD C 50.7 0.15 1 764 . 69 PRO CA C 66.0 0.15 1 765 . 69 PRO HA H 3.98 0.02 1 766 . 69 PRO CB C 31.3 0.15 1 767 . 69 PRO HB2 H 2.19 0.02 2 768 . 69 PRO HB3 H 2.11 0.02 2 769 . 69 PRO CG C 28.0 0.15 1 770 . 69 PRO HG2 H 2.57 0.02 2 771 . 69 PRO HG3 H 1.69 0.02 2 772 . 69 PRO HD2 H 4.11 0.02 2 773 . 69 PRO HD3 H 3.88 0.02 2 774 . 69 PRO C C 177.5 0.15 1 775 . 70 ASN N N 114.5 0.2 1 776 . 70 ASN H H 8.93 0.02 1 777 . 70 ASN CA C 55.1 0.15 1 778 . 70 ASN HA H 4.54 0.02 1 779 . 70 ASN CB C 38.0 0.15 1 780 . 70 ASN HB2 H 2.64 0.02 2 781 . 70 ASN HB3 H 2.56 0.02 2 782 . 70 ASN ND2 N 112.2 0.2 1 783 . 70 ASN HD21 H 6.56 0.02 2 784 . 70 ASN HD22 H 7.71 0.02 2 785 . 70 ASN C C 178.9 0.15 1 786 . 71 LYS N N 121.3 0.2 1 787 . 71 LYS H H 8.15 0.02 1 788 . 71 LYS CA C 59.8 0.15 1 789 . 71 LYS HA H 3.88 0.02 1 790 . 71 LYS CB C 33.0 0.15 1 791 . 71 LYS HB2 H 1.98 0.02 2 792 . 71 LYS HB3 H 1.61 0.02 2 793 . 71 LYS CG C 26.5 0.15 1 794 . 71 LYS HG2 H 1.38 0.02 2 795 . 71 LYS HG3 H 1.24 0.02 2 796 . 71 LYS CD C 29.8 0.15 1 797 . 71 LYS HD2 H 1.91 0.02 2 798 . 71 LYS HD3 H 1.58 0.02 2 799 . 71 LYS CE C 42.0 0.15 1 800 . 71 LYS HE2 H 2.80 0.02 2 801 . 71 LYS HE3 H 2.93 0.02 2 802 . 71 LYS C C 179.0 0.15 1 803 . 72 ILE N N 120.3 0.2 1 804 . 72 ILE H H 7.97 0.02 1 805 . 72 ILE CA C 65.7 0.15 1 806 . 72 ILE HA H 3.47 0.02 1 807 . 72 ILE CB C 37.9 0.15 1 808 . 72 ILE HB H 1.89 0.02 1 809 . 72 ILE HG2 H 1.09 0.02 1 810 . 72 ILE CG2 C 18.8 0.15 1 811 . 72 ILE CG1 C 29.8 0.15 1 812 . 72 ILE HG12 H 1.29 0.02 1 813 . 72 ILE HG13 H 1.29 0.02 1 814 . 72 ILE HD1 H 0.98 0.02 1 815 . 72 ILE CD1 C 15.2 0.15 1 816 . 72 ILE C C 177.5 0.15 1 817 . 73 ILE N N 119.3 0.2 1 818 . 73 ILE H H 8.72 0.02 1 819 . 73 ILE CA C 66.3 0.15 1 820 . 73 ILE HA H 3.22 0.02 1 821 . 73 ILE CB C 37.9 0.15 1 822 . 73 ILE HB H 1.84 0.02 1 823 . 73 ILE HG2 H 0.76 0.02 1 824 . 73 ILE CG2 C 17.2 0.15 1 825 . 73 ILE CG1 C 30.3 0.15 1 826 . 73 ILE HG12 H 1.89 0.02 2 827 . 73 ILE HG13 H 0.71 0.02 2 828 . 73 ILE HD1 H 0.84 0.02 1 829 . 73 ILE CD1 C 13.9 0.15 1 830 . 73 ILE C C 177.1 0.15 1 831 . 74 ALA N N 119.7 0.2 1 832 . 74 ALA H H 7.56 0.02 1 833 . 74 ALA CA C 54.8 0.15 1 834 . 74 ALA HA H 4.15 0.02 1 835 . 74 ALA HB H 1.37 0.02 1 836 . 74 ALA CB C 17.4 0.15 1 837 . 74 ALA C C 180.1 0.15 1 838 . 75 LYS N N 118.1 0.2 1 839 . 75 LYS H H 7.63 0.02 1 840 . 75 LYS CA C 57.6 0.15 1 841 . 75 LYS HA H 3.77 0.02 1 842 . 75 LYS CB C 32.3 0.15 1 843 . 75 LYS HB2 H 1.83 0.02 2 844 . 75 LYS HB3 H 1.14 0.02 2 845 . 75 LYS CG C 22.8 0.15 1 846 . 75 LYS HG2 H 0.96 0.02 2 847 . 75 LYS HG3 H -0.36 0.02 2 848 . 75 LYS CD C 28.0 0.15 1 849 . 75 LYS HD2 H 1.14 0.02 2 850 . 75 LYS HD3 H 0.90 0.02 2 851 . 75 LYS CE C 41.9 0.15 1 852 . 75 LYS HE2 H 2.28 0.02 2 853 . 75 LYS HE3 H 2.00 0.02 2 854 . 75 LYS C C 178.7 0.15 1 855 . 76 VAL N N 119.4 0.2 1 856 . 76 VAL H H 8.05 0.02 1 857 . 76 VAL CA C 66.1 0.15 1 858 . 76 VAL HA H 3.51 0.02 1 859 . 76 VAL CB C 30.6 0.15 1 860 . 76 VAL HB H 1.92 0.02 1 861 . 76 VAL HG1 H 0.93 0.02 2 862 . 76 VAL HG2 H 0.36 0.02 2 863 . 76 VAL CG1 C 23.6 0.15 1 864 . 76 VAL CG2 C 22.0 0.15 1 865 . 76 VAL C C 178.8 0.15 1 866 . 77 GLU N N 120.1 0.2 1 867 . 77 GLU H H 8.72 0.02 1 868 . 77 GLU CA C 59.5 0.15 1 869 . 77 GLU HA H 3.89 0.02 1 870 . 77 GLU CB C 29.2 0.15 1 871 . 77 GLU HB2 H 2.03 0.02 1 872 . 77 GLU HB3 H 2.03 0.02 1 873 . 77 GLU CG C 36.4 0.15 1 874 . 77 GLU HG2 H 2.15 0.02 2 875 . 77 GLU HG3 H 2.46 0.02 2 876 . 77 GLU C C 179.1 0.15 1 877 . 78 GLN N N 116.7 0.2 1 878 . 78 GLN H H 7.95 0.02 1 879 . 78 GLN CA C 56.7 0.15 1 880 . 78 GLN HA H 4.11 0.02 1 881 . 78 GLN CB C 26.5 0.15 1 882 . 78 GLN HB2 H 2.14 0.02 1 883 . 78 GLN HB3 H 2.14 0.02 1 884 . 78 GLN CG C 33.9 0.15 1 885 . 78 GLN HG2 H 2.55 0.02 1 886 . 78 GLN HG3 H 2.55 0.02 1 887 . 78 GLN NE2 N 111.4 0.2 1 888 . 78 GLN HE21 H 6.86 0.02 2 889 . 78 GLN HE22 H 7.48 0.02 2 890 . 78 GLN C C 176.0 0.15 1 891 . 79 ALA N N 121.3 0.2 1 892 . 79 ALA H H 7.44 0.02 1 893 . 79 ALA CA C 52.0 0.15 1 894 . 79 ALA HA H 4.47 0.02 1 895 . 79 ALA HB H 1.57 0.02 1 896 . 79 ALA CB C 19.5 0.15 1 897 . 79 ALA C C 176.9 0.15 1 898 . 80 GLN N N 122.5 0.2 1 899 . 80 GLN H H 7.39 0.02 1 900 . 80 GLN CA C 56.8 0.15 1 901 . 80 GLN HA H 4.10 0.02 1 902 . 80 GLN CB C 28.7 0.15 1 903 . 80 GLN HB2 H 2.31 0.02 2 904 . 80 GLN HB3 H 2.00 0.02 2 905 . 80 GLN CG C 33.8 0.15 1 906 . 80 GLN HG2 H 2.68 0.02 2 907 . 80 GLN HG3 H 2.35 0.02 2 908 . 80 GLN NE2 N 113.4 0.2 1 909 . 80 GLN HE21 H 7.35 0.02 2 910 . 80 GLN HE22 H 7.41 0.02 2 911 . 80 GLN C C 180.7 0.15 1 stop_ save_