data_19848 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of PA3793 from Pseudomonas aeruginosa ; _BMRB_accession_number 19848 _BMRB_flat_file_name bmr19848.str _Entry_type original _Submission_date 2014-03-11 _Accession_date 2014-03-11 _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 Mayzel M. . . 2 Schnell R. . . 3 Schneider G. . . 4 Karlsson Goran B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 607 "13C chemical shifts" 462 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-28 original BMRB . stop_ _Original_release_date 2014-03-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR SOLUTION STRUCTURE OF PA3793 FROM PSEUDOMONAS ; _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 Schneider G. . . 2 Schnell R. . . 3 Mayzel M. . . 4 Karlsson Goran B. . 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 'PA3793 from Pseudomonas aeruginosa' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PA3793 from Pseudomonas aeruginosa' $UNCHARACTERIZED_PROTEIN stop_ _System_molecular_weight 12725.7071 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_UNCHARACTERIZED_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UNCHARACTERIZED_PROTEIN _Molecular_mass 12725.7071 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSHMTTQRYLLDELETADML EIDGLHAWRFELNENLLDQA DLAAEADQPFASEDWVLAVE SLDGRTRREWRFSYNAVMEA EPQADGESWRLTTGEGAYQL RCLGAVSASGEDE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 THR 7 GLN 8 ARG 9 TYR 10 LEU 11 LEU 12 ASP 13 GLU 14 LEU 15 GLU 16 THR 17 ALA 18 ASP 19 MET 20 LEU 21 GLU 22 ILE 23 ASP 24 GLY 25 LEU 26 HIS 27 ALA 28 TRP 29 ARG 30 PHE 31 GLU 32 LEU 33 ASN 34 GLU 35 ASN 36 LEU 37 LEU 38 ASP 39 GLN 40 ALA 41 ASP 42 LEU 43 ALA 44 ALA 45 GLU 46 ALA 47 ASP 48 GLN 49 PRO 50 PHE 51 ALA 52 SER 53 GLU 54 ASP 55 TRP 56 VAL 57 LEU 58 ALA 59 VAL 60 GLU 61 SER 62 LEU 63 ASP 64 GLY 65 ARG 66 THR 67 ARG 68 ARG 69 GLU 70 TRP 71 ARG 72 PHE 73 SER 74 TYR 75 ASN 76 ALA 77 VAL 78 MET 79 GLU 80 ALA 81 GLU 82 PRO 83 GLN 84 ALA 85 ASP 86 GLY 87 GLU 88 SER 89 TRP 90 ARG 91 LEU 92 THR 93 THR 94 GLY 95 GLU 96 GLY 97 ALA 98 TYR 99 GLN 100 LEU 101 ARG 102 CYS 103 LEU 104 GLY 105 ALA 106 VAL 107 SER 108 ALA 109 SER 110 GLY 111 GLU 112 ASP 113 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q9HXK4 Q9HXK4 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UNCHARACTERIZED_PROTEIN '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 _Details $UNCHARACTERIZED_PROTEIN 'recombinant technology' 'E. coli' E. coli . . 'Expressed in E.coli using standard techniques' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.6 mM, 13C, 15N labelled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UNCHARACTERIZED_PROTEIN 1.6 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.6 mM, 13C, 15N labelled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UNCHARACTERIZED_PROTEIN 1.6 mM '[U-13C; U-15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.6 mM, unlabelled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UNCHARACTERIZED_PROTEIN 1.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address 'Sen et al.' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version any loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Refinement done using recoord scripts from above reference.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_UnityInova-900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_15Nnoesy_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15Nnoesy _Sample_label $sample_1 save_ save_15Nhsqc_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15Nhsqc _Sample_label $sample_1 save_ save_backbone_exps_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'backbone exps' _Sample_label $sample_1 save_ save_13C_noesy_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C noesy' _Sample_label $sample_2 save_ save_2D_noesy_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D noesy' _Sample_label $sample_3 save_ save_2D_tocsy_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D tocsy' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [298], pressure [1], ionStrength [70.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70.000 . mM pH 6.000 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO H 1 protons ppm 4.7 internal indirect . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details ; Origin autoAssign file /Volumes/LACIE/PA/PA3793.out Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4csq/ebi/chem_shifts.str.csh ; loop_ _Experiment_label 15Nnoesy 15Nhsqc 'backbone exps' '13C noesy' '2D noesy' '2D tocsy' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PA3793 from Pseudomonas aeruginosa' _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 SER C C 174.305 . 1 2 2 2 SER CA C 58.316 . 1 3 2 2 SER CB C 63.945 . 1 4 3 3 HIS H H 8.670 0.003 1 5 3 3 HIS HA H 4.673 0.007 1 6 3 3 HIS HB2 H 3.079 0.006 2 7 3 3 HIS HB3 H 3.206 0.007 2 8 3 3 HIS C C 174.438 . 1 9 3 3 HIS CA C 55.429 0.021 1 10 3 3 HIS CB C 29.164 . 1 11 3 3 HIS N N 120.574 0.003 1 12 4 4 MET H H 8.497 0.001 1 13 4 4 MET HA H 4.505 0.002 1 14 4 4 MET HB2 H 2.069 0.002 2 15 4 4 MET HB3 H 1.961 0.003 2 16 4 4 MET HG2 H 2.457 0.006 2 17 4 4 MET HG3 H 2.525 0.005 2 18 4 4 MET HE H 2.018 . 1 19 4 4 MET C C 176.426 0.023 1 20 4 4 MET CA C 55.669 0.037 1 21 4 4 MET CB C 33.003 . 1 22 4 4 MET CE C 16.988 . 1 23 4 4 MET N N 121.675 0.016 1 24 5 5 THR H H 8.249 0.007 1 25 5 5 THR HA H 4.420 0.003 1 26 5 5 THR HB H 4.273 0.004 1 27 5 5 THR HG2 H 1.174 0.004 1 28 5 5 THR C C 174.677 . 1 29 5 5 THR CA C 61.859 0.024 1 30 5 5 THR CB C 69.698 0.023 1 31 5 5 THR CG2 C 21.493 0.157 1 32 5 5 THR N N 114.821 0.069 1 33 6 6 THR H H 8.032 0.002 1 34 6 6 THR HA H 4.285 0.012 1 35 6 6 THR HB H 4.241 . 1 36 6 6 THR HG2 H 1.157 0.006 1 37 6 6 THR C C 174.190 . 1 38 6 6 THR CA C 61.894 0.005 1 39 6 6 THR CB C 69.549 . 1 40 6 6 THR CG2 C 21.734 0.032 1 41 6 6 THR N N 114.661 0.032 1 42 7 7 GLN H H 8.080 0.002 1 43 7 7 GLN HA H 4.258 0.01 1 44 7 7 GLN HB3 H 1.901 0.003 1 45 7 7 GLN HG2 H 2.142 0.002 2 46 7 7 GLN HG3 H 2.082 0.008 2 47 7 7 GLN C C 174.642 . 1 48 7 7 GLN CA C 55.509 0.027 1 49 7 7 GLN CB C 29.930 0.003 1 50 7 7 GLN CG C 33.539 0.01 1 51 7 7 GLN N N 122.286 0.041 1 52 8 8 ARG H H 8.180 0.002 1 53 8 8 ARG HA H 4.449 0.004 1 54 8 8 ARG HB2 H 1.559 0.006 2 55 8 8 ARG HB3 H 1.906 0.006 2 56 8 8 ARG HG2 H 1.566 0.001 2 57 8 8 ARG HG3 H 1.641 0.003 2 58 8 8 ARG HD2 H 3.138 0.001 2 59 8 8 ARG HD3 H 2.872 . 2 60 8 8 ARG C C 175.412 . 1 61 8 8 ARG CA C 55.841 0.026 1 62 8 8 ARG CB C 32.341 0.004 1 63 8 8 ARG CG C 26.924 0.04 1 64 8 8 ARG CD C 43.875 0.006 1 65 8 8 ARG N N 122.318 0.032 1 66 9 9 TYR H H 8.753 0.005 1 67 9 9 TYR HA H 4.707 0.006 1 68 9 9 TYR HB2 H 2.746 0.003 2 69 9 9 TYR HB3 H 3.151 0.006 2 70 9 9 TYR HD1 H 7.157 0.003 1 71 9 9 TYR HD2 H 7.157 0.003 1 72 9 9 TYR HE1 H 6.745 0.006 1 73 9 9 TYR HE2 H 6.745 0.006 1 74 9 9 TYR CA C 57.336 . 1 75 9 9 TYR CB C 40.043 0.004 1 76 9 9 TYR CD1 C 133.375 0.002 1 77 9 9 TYR CD2 C 133.375 0.002 1 78 9 9 TYR CE1 C 118.063 0.003 1 79 9 9 TYR CE2 C 118.063 0.003 1 80 9 9 TYR N N 122.043 0.023 1 81 10 10 LEU H H 8.048 0.002 1 82 10 10 LEU HA H 2.939 0.003 1 83 10 10 LEU HB2 H -1.001 0.005 2 84 10 10 LEU HB3 H 0.799 0.004 2 85 10 10 LEU HG H 0.593 0.006 1 86 10 10 LEU HD1 H 0.106 0.014 2 87 10 10 LEU HD2 H -0.426 0.002 2 88 10 10 LEU C C 177.931 0.027 1 89 10 10 LEU CA C 57.737 0.069 1 90 10 10 LEU CB C 38.327 0.009 1 91 10 10 LEU CG C 26.421 0.012 1 92 10 10 LEU CD1 C 26.380 0.11 2 93 10 10 LEU CD2 C 20.580 0.019 2 94 10 10 LEU N N 127.828 0.025 1 95 11 11 LEU H H 8.253 0.019 1 96 11 11 LEU HA H 3.592 0.002 1 97 11 11 LEU HB2 H 1.200 0.005 2 98 11 11 LEU HB3 H 1.388 0.007 2 99 11 11 LEU HG H 1.432 0.004 1 100 11 11 LEU HD1 H 0.752 0.007 2 101 11 11 LEU HD2 H 0.742 0.007 2 102 11 11 LEU C C 177.614 . 1 103 11 11 LEU CA C 58.470 0.04 1 104 11 11 LEU CB C 41.373 0.042 1 105 11 11 LEU CG C 27.126 0.012 1 106 11 11 LEU CD1 C 24.699 0.157 2 107 11 11 LEU CD2 C 25.027 0.031 2 108 11 11 LEU N N 117.419 0.035 1 109 12 12 ASP H H 6.630 0.011 1 110 12 12 ASP HA H 4.232 0.003 1 111 12 12 ASP HB2 H 2.724 0.003 2 112 12 12 ASP HB3 H 2.879 0.009 2 113 12 12 ASP C C 178.861 . 1 114 12 12 ASP CA C 57.184 0.013 1 115 12 12 ASP CB C 40.622 0.034 1 116 12 12 ASP N N 114.907 0.025 1 117 13 13 GLU H H 7.214 0.007 1 118 13 13 GLU HA H 3.969 0.001 1 119 13 13 GLU HB2 H 1.981 0.002 2 120 13 13 GLU HB3 H 2.108 0.004 2 121 13 13 GLU HG2 H 2.258 0.006 2 122 13 13 GLU HG3 H 2.587 0.001 2 123 13 13 GLU C C 179.488 . 1 124 13 13 GLU CA C 58.862 0.013 1 125 13 13 GLU CB C 29.599 0.044 1 126 13 13 GLU CG C 36.899 0.023 1 127 13 13 GLU N N 118.984 0.026 1 128 14 14 LEU H H 8.441 0.005 1 129 14 14 LEU HA H 3.786 0.003 1 130 14 14 LEU HB2 H 1.239 0.006 2 131 14 14 LEU HB3 H 1.907 0.003 2 132 14 14 LEU HG H 1.440 0.009 1 133 14 14 LEU HD1 H 0.495 0.007 2 134 14 14 LEU HD2 H 0.409 0.006 2 135 14 14 LEU C C 178.805 . 1 136 14 14 LEU CA C 57.521 0.007 1 137 14 14 LEU CB C 42.687 0.045 1 138 14 14 LEU CG C 26.457 . 1 139 14 14 LEU CD1 C 27.283 0.023 2 140 14 14 LEU CD2 C 24.590 0.047 2 141 14 14 LEU N N 119.707 0.023 1 142 15 15 GLU H H 7.596 0.006 1 143 15 15 GLU HA H 3.990 0.004 1 144 15 15 GLU HB2 H 2.111 0.002 1 145 15 15 GLU HG2 H 2.310 0.004 2 146 15 15 GLU HG3 H 2.608 0.005 2 147 15 15 GLU C C 177.173 . 1 148 15 15 GLU CA C 58.337 0.028 1 149 15 15 GLU CB C 28.969 0.02 1 150 15 15 GLU CG C 34.552 0.011 1 151 15 15 GLU N N 114.220 0.046 1 152 16 16 THR H H 7.178 0.009 1 153 16 16 THR HA H 4.519 0.005 1 154 16 16 THR HB H 4.453 0.006 1 155 16 16 THR HG2 H 1.156 0.004 1 156 16 16 THR C C 174.274 . 1 157 16 16 THR CA C 60.696 0.008 1 158 16 16 THR CB C 69.809 . 1 159 16 16 THR CG2 C 21.672 0.007 1 160 16 16 THR N N 105.295 0.039 1 161 17 17 ALA H H 7.247 0.006 1 162 17 17 ALA HA H 4.136 0.005 1 163 17 17 ALA HB H 1.355 0.004 1 164 17 17 ALA C C 176.901 0.028 1 165 17 17 ALA CA C 53.041 0.062 1 166 17 17 ALA CB C 19.189 0.051 1 167 17 17 ALA N N 125.854 0.013 1 168 18 18 ASP H H 8.656 0.003 1 169 18 18 ASP HA H 4.854 0.007 1 170 18 18 ASP HB2 H 2.659 0.005 2 171 18 18 ASP HB3 H 2.658 0.005 2 172 18 18 ASP C C 176.256 0.002 1 173 18 18 ASP CA C 55.640 0.034 1 174 18 18 ASP CB C 43.205 0.048 1 175 18 18 ASP N N 119.900 0.042 1 176 19 19 MET H H 8.108 0.003 1 177 19 19 MET HA H 4.794 0.007 1 178 19 19 MET HB2 H 2.023 0.007 2 179 19 19 MET HB3 H 1.963 0.002 2 180 19 19 MET HG2 H 2.414 0.002 2 181 19 19 MET HG3 H 2.540 0.003 2 182 19 19 MET HE H 2.004 0.001 1 183 19 19 MET CA C 54.423 0.016 1 184 19 19 MET CB C 37.266 0.026 1 185 19 19 MET CG C 31.981 0.005 1 186 19 19 MET CE C 17.100 . 1 187 19 19 MET N N 116.235 0.019 1 188 20 20 LEU H H 8.516 0.005 1 189 20 20 LEU HA H 5.012 0.005 1 190 20 20 LEU HB2 H 0.881 0.005 2 191 20 20 LEU HB3 H 0.986 0.007 2 192 20 20 LEU HG H 0.744 0.003 1 193 20 20 LEU HD1 H 0.266 0.006 2 194 20 20 LEU HD2 H 0.166 0.005 2 195 20 20 LEU CA C 53.055 0.028 1 196 20 20 LEU CB C 46.162 . 1 197 20 20 LEU CG C 26.997 0.01 1 198 20 20 LEU CD1 C 25.470 0.013 2 199 20 20 LEU CD2 C 26.073 0.015 2 200 20 20 LEU N N 120.411 0.035 1 201 21 21 GLU H H 8.537 0.008 1 202 21 21 GLU HA H 5.034 0.002 1 203 21 21 GLU HB2 H 1.687 0.002 1 204 21 21 GLU HG2 H 1.746 . 2 205 21 21 GLU HG3 H 1.851 0.003 2 206 21 21 GLU C C 175.135 . 1 207 21 21 GLU CA C 54.280 0.033 1 208 21 21 GLU CB C 33.907 . 1 209 21 21 GLU CG C 36.674 0.003 1 210 21 21 GLU N N 121.645 0.025 1 211 22 22 ILE H H 8.646 0.009 1 212 22 22 ILE HA H 4.907 0.003 1 213 22 22 ILE HB H 0.845 0.006 1 214 22 22 ILE HG12 H 0.342 0.006 2 215 22 22 ILE HG13 H 0.736 0.004 2 216 22 22 ILE HG2 H 0.164 0.005 1 217 22 22 ILE HD1 H -0.104 0.003 1 218 22 22 ILE C C 174.708 . 1 219 22 22 ILE CA C 57.911 0.05 1 220 22 22 ILE CB C 39.813 0.053 1 221 22 22 ILE CG1 C 27.633 0.021 1 222 22 22 ILE CG2 C 15.580 0.022 1 223 22 22 ILE CD1 C 12.549 0.01 1 224 22 22 ILE N N 123.928 0.1 1 225 23 23 ASP H H 9.775 0.008 1 226 23 23 ASP HA H 4.336 0.005 1 227 23 23 ASP HB2 H 3.004 0.004 2 228 23 23 ASP HB3 H 2.760 0.004 2 229 23 23 ASP C C 176.219 . 1 230 23 23 ASP CA C 55.815 0.03 1 231 23 23 ASP CB C 39.727 0.065 1 232 23 23 ASP N N 128.270 0.025 1 233 24 24 GLY H H 8.497 0.009 1 234 24 24 GLY HA2 H 3.467 0.006 2 235 24 24 GLY HA3 H 4.081 0.004 2 236 24 24 GLY CA C 45.332 0.034 1 237 24 24 GLY N N 102.182 0.041 1 238 25 25 LEU H H 8.256 0.004 1 239 25 25 LEU HA H 4.582 0.003 1 240 25 25 LEU HB2 H 2.027 0.005 2 241 25 25 LEU HB3 H 1.599 0.004 2 242 25 25 LEU HG H 1.707 0.002 1 243 25 25 LEU HD1 H 1.091 0.002 2 244 25 25 LEU HD2 H 0.941 0.006 2 245 25 25 LEU CA C 53.707 0.018 1 246 25 25 LEU CB C 42.616 0.004 1 247 25 25 LEU CG C 26.979 0.007 1 248 25 25 LEU CD1 C 25.500 0.012 2 249 25 25 LEU CD2 C 23.765 0.013 2 250 25 25 LEU N N 122.939 0.019 1 251 26 26 HIS H H 9.131 0.039 1 252 26 26 HIS HA H 4.570 . 1 253 26 26 HIS HB2 H 3.282 0.007 2 254 26 26 HIS HB3 H 3.274 0.007 2 255 26 26 HIS CA C 56.262 0.076 1 256 26 26 HIS CB C 28.868 0.027 1 257 26 26 HIS N N 122.086 0.149 1 258 27 27 ALA H H 8.712 0.01 1 259 27 27 ALA HA H 4.570 0.003 1 260 27 27 ALA HB H 1.308 0.004 1 261 27 27 ALA C C 174.362 . 1 262 27 27 ALA CA C 52.228 0.002 1 263 27 27 ALA CB C 19.662 0.02 1 264 27 27 ALA N N 130.070 0.023 1 265 28 28 TRP H H 9.127 0.019 1 266 28 28 TRP HA H 4.799 0.006 1 267 28 28 TRP HB2 H 3.244 0.004 2 268 28 28 TRP HB3 H 3.559 0.002 2 269 28 28 TRP HD1 H 7.350 0.002 1 270 28 28 TRP HE1 H 10.373 0.002 1 271 28 28 TRP HE3 H 7.540 0.009 1 272 28 28 TRP HZ2 H 7.395 0.002 1 273 28 28 TRP HZ3 H 7.052 0.001 1 274 28 28 TRP HH2 H 7.121 0.001 1 275 28 28 TRP CA C 58.450 0.025 1 276 28 28 TRP CB C 29.941 . 1 277 28 28 TRP CD1 C 126.316 0.013 1 278 28 28 TRP CE3 C 120.925 0.015 1 279 28 28 TRP CZ2 C 114.453 0.006 1 280 28 28 TRP CZ3 C 121.937 0.034 1 281 28 28 TRP CH2 C 124.578 0.035 1 282 28 28 TRP N N 124.794 0.145 1 283 28 28 TRP NE1 N 129.951 0.024 1 284 29 29 ARG H H 7.786 0.012 1 285 29 29 ARG HA H 4.540 0.004 1 286 29 29 ARG HB2 H 1.374 0.01 2 287 29 29 ARG HB3 H 1.296 0.001 2 288 29 29 ARG HG2 H 1.024 0.016 2 289 29 29 ARG HG3 H 1.135 0.02 2 290 29 29 ARG HD2 H 2.720 0.005 1 291 29 29 ARG CA C 55.013 0.025 1 292 29 29 ARG CB C 33.467 . 1 293 29 29 ARG CG C 26.481 . 1 294 29 29 ARG CD C 43.154 . 1 295 29 29 ARG N N 115.650 0.081 1 296 30 30 PHE H H 8.199 0.007 1 297 30 30 PHE HA H 5.568 0.004 1 298 30 30 PHE HB2 H 3.092 0.005 2 299 30 30 PHE HB3 H 2.974 0.007 2 300 30 30 PHE HD1 H 6.821 0.004 1 301 30 30 PHE HD2 H 6.821 0.004 1 302 30 30 PHE HE1 H 7.077 0.004 1 303 30 30 PHE HE2 H 7.077 0.004 1 304 30 30 PHE HZ H 7.231 0.01 1 305 30 30 PHE C C 172.715 . 1 306 30 30 PHE CA C 56.033 0.009 1 307 30 30 PHE CB C 42.685 0.04 1 308 30 30 PHE CD1 C 132.005 0.016 1 309 30 30 PHE CD2 C 132.005 0.016 1 310 30 30 PHE CE1 C 130.855 0.072 1 311 30 30 PHE CE2 C 130.855 0.072 1 312 30 30 PHE CZ C 130.711 0.012 1 313 30 30 PHE N N 117.799 0.026 1 314 31 31 GLU H H 9.274 0.005 1 315 31 31 GLU HA H 4.669 0.007 1 316 31 31 GLU HB2 H 1.987 0.005 2 317 31 31 GLU HB3 H 2.047 0.007 2 318 31 31 GLU HG2 H 2.247 0.008 2 319 31 31 GLU HG3 H 2.239 0.007 2 320 31 31 GLU C C 174.177 . 1 321 31 31 GLU CA C 54.880 0.033 1 322 31 31 GLU CB C 34.196 0.066 1 323 31 31 GLU CG C 35.848 . 1 324 31 31 GLU N N 119.040 0.031 1 325 32 32 LEU H H 8.755 0.004 1 326 32 32 LEU HA H 5.754 0.002 1 327 32 32 LEU HB2 H 1.214 0.003 2 328 32 32 LEU HB3 H 1.751 0.003 2 329 32 32 LEU HG H 1.749 0.003 1 330 32 32 LEU HD1 H 0.971 0.004 2 331 32 32 LEU HD2 H 0.867 0.003 2 332 32 32 LEU C C 177.413 . 1 333 32 32 LEU CA C 52.405 0.027 1 334 32 32 LEU CB C 44.293 0.028 1 335 32 32 LEU CG C 28.089 0.008 1 336 32 32 LEU CD1 C 25.005 0.017 2 337 32 32 LEU CD2 C 25.805 0.032 2 338 32 32 LEU N N 122.224 0.026 1 339 33 33 ASN H H 7.798 0.006 1 340 33 33 ASN HA H 4.052 0.005 1 341 33 33 ASN HB2 H -0.142 0.007 2 342 33 33 ASN HB3 H 2.447 0.009 2 343 33 33 ASN HD21 H 6.650 0.002 1 344 33 33 ASN HD22 H 6.757 0.008 1 345 33 33 ASN C C 174.905 . 1 346 33 33 ASN CA C 50.972 0.06 1 347 33 33 ASN CB C 36.513 0.049 1 348 33 33 ASN N N 118.878 0.026 1 349 33 33 ASN ND2 N 112.339 0.063 1 350 34 34 GLU H H 7.893 0.008 1 351 34 34 GLU HA H 3.782 0.004 1 352 34 34 GLU HB2 H 2.091 0.007 2 353 34 34 GLU HB3 H 1.906 0.006 2 354 34 34 GLU HG2 H 2.234 0.012 2 355 34 34 GLU HG3 H 2.392 0.012 2 356 34 34 GLU C C 177.677 . 1 357 34 34 GLU CA C 59.363 0.077 1 358 34 34 GLU CB C 29.002 . 1 359 34 34 GLU CG C 35.510 0.01 1 360 34 34 GLU N N 125.410 0.038 1 361 35 35 ASN H H 8.009 0.004 1 362 35 35 ASN HA H 4.332 0.004 1 363 35 35 ASN HB2 H 2.654 0.006 2 364 35 35 ASN HB3 H 2.754 0.001 2 365 35 35 ASN HD21 H 6.943 0.002 1 366 35 35 ASN HD22 H 7.746 0.003 1 367 35 35 ASN C C 177.433 0.038 1 368 35 35 ASN CA C 56.386 0.035 1 369 35 35 ASN CB C 38.540 0.006 1 370 35 35 ASN N N 116.447 0.026 1 371 35 35 ASN ND2 N 113.443 0.026 1 372 36 36 LEU H H 6.768 0.006 1 373 36 36 LEU HA H 3.929 0.003 1 374 36 36 LEU HB2 H 1.261 0.002 2 375 36 36 LEU HB3 H 1.437 0.004 2 376 36 36 LEU HG H 1.433 0.003 1 377 36 36 LEU HD1 H 0.853 0.004 2 378 36 36 LEU HD2 H 0.658 0.002 2 379 36 36 LEU C C 178.770 0.034 1 380 36 36 LEU CA C 57.061 0.035 1 381 36 36 LEU CB C 42.654 0.021 1 382 36 36 LEU CG C 27.401 . 1 383 36 36 LEU CD1 C 24.998 0.007 2 384 36 36 LEU CD2 C 27.347 0.008 2 385 36 36 LEU N N 122.239 0.024 1 386 37 37 LEU H H 7.708 0.006 1 387 37 37 LEU HA H 3.740 0.006 1 388 37 37 LEU HB2 H 1.351 0.006 2 389 37 37 LEU HB3 H 1.733 0.005 2 390 37 37 LEU HG H 1.581 0.003 1 391 37 37 LEU HD1 H 0.801 0.004 2 392 37 37 LEU HD2 H 0.743 0.005 2 393 37 37 LEU C C 179.335 . 1 394 37 37 LEU CA C 57.695 0.046 1 395 37 37 LEU CB C 40.112 0.034 1 396 37 37 LEU CG C 26.728 0.05 1 397 37 37 LEU CD1 C 23.344 0.048 2 398 37 37 LEU CD2 C 25.838 0.057 2 399 37 37 LEU N N 118.468 0.019 1 400 38 38 ASP H H 8.032 0.009 1 401 38 38 ASP HA H 4.285 0.011 1 402 38 38 ASP HB2 H 2.559 0.006 2 403 38 38 ASP HB3 H 2.796 0.006 2 404 38 38 ASP C C 179.021 0.018 1 405 38 38 ASP CA C 57.264 0.082 1 406 38 38 ASP CB C 39.899 0.024 1 407 38 38 ASP N N 119.550 0.021 1 408 39 39 GLN H H 7.280 0.005 1 409 39 39 GLN HA H 3.745 0.004 1 410 39 39 GLN HB2 H 1.941 0.003 2 411 39 39 GLN HB3 H 2.115 0.008 2 412 39 39 GLN HG2 H 2.294 0.004 2 413 39 39 GLN HG3 H 2.464 0.003 2 414 39 39 GLN HE21 H 6.777 0.001 1 415 39 39 GLN HE22 H 7.219 0.001 1 416 39 39 GLN C C 178.631 0.039 1 417 39 39 GLN CA C 58.710 0.039 1 418 39 39 GLN CB C 28.282 0.063 1 419 39 39 GLN CG C 33.988 0.02 1 420 39 39 GLN N N 119.422 0.03 1 421 39 39 GLN NE2 N 112.088 0.027 1 422 40 40 ALA H H 7.811 0.01 1 423 40 40 ALA HA H 2.526 0.01 1 424 40 40 ALA HB H 0.849 0.005 1 425 40 40 ALA C C 180.378 0.042 1 426 40 40 ALA CA C 54.512 0.077 1 427 40 40 ALA CB C 17.488 0.038 1 428 40 40 ALA N N 124.686 0.03 1 429 41 41 ASP H H 8.023 0.015 1 430 41 41 ASP HA H 4.299 0.003 1 431 41 41 ASP HB2 H 2.589 0.008 2 432 41 41 ASP HB3 H 2.731 0.006 2 433 41 41 ASP C C 178.661 . 1 434 41 41 ASP CA C 57.056 0.045 1 435 41 41 ASP CB C 40.042 0.027 1 436 41 41 ASP N N 120.308 0.045 1 437 42 42 LEU H H 7.608 0.005 1 438 42 42 LEU HA H 3.949 0.002 1 439 42 42 LEU HB2 H 1.431 0.008 2 440 42 42 LEU HB3 H 1.687 0.008 2 441 42 42 LEU HG H 1.652 0.004 1 442 42 42 LEU HD1 H 0.783 0.004 2 443 42 42 LEU HD2 H 0.780 0.005 2 444 42 42 LEU C C 179.950 . 1 445 42 42 LEU CA C 57.686 0.019 1 446 42 42 LEU CB C 41.789 0.032 1 447 42 42 LEU CG C 26.825 0.019 1 448 42 42 LEU CD1 C 25.170 0.031 2 449 42 42 LEU CD2 C 23.374 0.052 2 450 42 42 LEU N N 121.265 0.021 1 451 43 43 ALA H H 7.472 0.008 1 452 43 43 ALA HA H 4.107 0.003 1 453 43 43 ALA HB H 1.448 0.003 1 454 43 43 ALA C C 179.356 0.039 1 455 43 43 ALA CA C 54.836 0.045 1 456 43 43 ALA CB C 18.097 0.033 1 457 43 43 ALA N N 122.351 0.017 1 458 44 44 ALA H H 7.841 0.008 1 459 44 44 ALA HA H 4.136 0.016 1 460 44 44 ALA HB H 1.478 0.007 1 461 44 44 ALA C C 181.814 0.065 1 462 44 44 ALA CA C 55.045 0.061 1 463 44 44 ALA CB C 17.992 0.043 1 464 44 44 ALA N N 120.895 0.016 1 465 45 45 GLU H H 8.055 0.009 1 466 45 45 GLU HA H 4.016 0.006 1 467 45 45 GLU HB2 H 2.053 0.012 2 468 45 45 GLU HB3 H 2.049 0.009 2 469 45 45 GLU HG2 H 2.269 0.01 2 470 45 45 GLU HG3 H 2.356 0.002 2 471 45 45 GLU C C 176.918 . 1 472 45 45 GLU CA C 58.414 0.016 1 473 45 45 GLU CB C 29.278 0.059 1 474 45 45 GLU CG C 36.051 0.003 1 475 45 45 GLU N N 119.036 0.038 1 476 46 46 ALA H H 7.389 0.008 1 477 46 46 ALA HA H 4.396 0.007 1 478 46 46 ALA HB H 1.421 0.007 1 479 46 46 ALA C C 176.348 0.011 1 480 46 46 ALA CA C 51.517 0.056 1 481 46 46 ALA CB C 19.018 0.018 1 482 46 46 ALA N N 120.960 0.01 1 483 47 47 ASP H H 8.058 0.005 1 484 47 47 ASP HA H 4.271 0.006 1 485 47 47 ASP HB2 H 2.559 0.006 2 486 47 47 ASP HB3 H 3.014 0.008 2 487 47 47 ASP C C 174.822 . 1 488 47 47 ASP CA C 55.339 0.042 1 489 47 47 ASP CB C 39.585 0.086 1 490 47 47 ASP N N 118.025 0.018 1 491 48 48 GLN H H 8.117 0.01 1 492 48 48 GLN HA H 4.738 . 1 493 48 48 GLN HB2 H 1.808 0.002 2 494 48 48 GLN HB3 H 2.041 0.002 2 495 48 48 GLN HG3 H 2.321 0.002 1 496 48 48 GLN HE21 H 6.810 0.002 1 497 48 48 GLN HE22 H 7.365 0.002 1 498 48 48 GLN CA C 52.289 0.03 1 499 48 48 GLN CB C 29.999 0.008 1 500 48 48 GLN CG C 33.197 0.005 1 501 48 48 GLN N N 117.551 0.017 1 502 48 48 GLN NE2 N 112.557 0.018 1 503 49 49 PRO HA H 4.411 0.002 1 504 49 49 PRO HB2 H 1.834 0.006 2 505 49 49 PRO HB3 H 2.229 0.002 2 506 49 49 PRO HG2 H 1.981 . 2 507 49 49 PRO HG3 H 1.957 0.018 2 508 49 49 PRO HD2 H 3.607 0.001 2 509 49 49 PRO HD3 H 3.740 0.001 2 510 49 49 PRO C C 175.677 . 1 511 49 49 PRO CA C 62.621 0.014 1 512 49 49 PRO CB C 32.378 0.058 1 513 49 49 PRO CG C 27.290 0.007 1 514 49 49 PRO CD C 50.485 0.001 1 515 50 50 PHE H H 8.489 0.003 1 516 50 50 PHE HA H 4.445 0.004 1 517 50 50 PHE HB2 H 2.752 0.005 2 518 50 50 PHE HB3 H 2.804 0.003 2 519 50 50 PHE HD1 H 6.684 0.006 1 520 50 50 PHE HD2 H 6.684 0.006 1 521 50 50 PHE HE1 H 6.415 0.004 1 522 50 50 PHE HE2 H 6.415 0.004 1 523 50 50 PHE HZ H 6.806 0.003 1 524 50 50 PHE C C 172.546 . 1 525 50 50 PHE CA C 58.810 0.031 1 526 50 50 PHE CB C 42.255 0.011 1 527 50 50 PHE CD1 C 131.726 0.028 1 528 50 50 PHE CD2 C 131.726 0.028 1 529 50 50 PHE CE1 C 130.662 0.042 1 530 50 50 PHE CE2 C 130.662 0.042 1 531 50 50 PHE CZ C 129.314 0.012 1 532 50 50 PHE N N 122.069 0.01 1 533 51 51 ALA H H 7.127 0.008 1 534 51 51 ALA HA H 4.305 0.003 1 535 51 51 ALA HB H 1.276 0.005 1 536 51 51 ALA C C 174.959 . 1 537 51 51 ALA CA C 51.228 0.034 1 538 51 51 ALA CB C 22.106 0.041 1 539 51 51 ALA N N 129.924 0.064 1 540 52 52 SER H H 8.122 0.002 1 541 52 52 SER HA H 4.180 0.011 1 542 52 52 SER HB2 H 3.002 0.004 2 543 52 52 SER HB3 H 3.534 0.005 2 544 52 52 SER C C 173.469 . 1 545 52 52 SER CA C 59.409 0.033 1 546 52 52 SER CB C 64.291 0.069 1 547 52 52 SER N N 111.157 0.019 1 548 53 53 GLU H H 8.688 0.003 1 549 53 53 GLU HA H 4.533 0.005 1 550 53 53 GLU HB2 H 2.401 0.008 2 551 53 53 GLU HB3 H 1.748 0.003 2 552 53 53 GLU HG2 H 2.194 0.004 2 553 53 53 GLU HG3 H 2.371 0.005 2 554 53 53 GLU C C 176.203 . 1 555 53 53 GLU CA C 55.805 0.038 1 556 53 53 GLU CB C 29.811 0.041 1 557 53 53 GLU CG C 36.442 0.015 1 558 53 53 GLU N N 126.215 0.011 1 559 54 54 ASP H H 8.781 0.002 1 560 54 54 ASP HA H 4.626 0.003 1 561 54 54 ASP HB2 H 2.480 0.008 2 562 54 54 ASP HB3 H 2.547 0.006 2 563 54 54 ASP C C 175.091 . 1 564 54 54 ASP CA C 53.759 0.009 1 565 54 54 ASP CB C 40.930 . 1 566 54 54 ASP N N 123.083 0.019 1 567 55 55 TRP H H 8.370 0.003 1 568 55 55 TRP HA H 4.300 0.004 1 569 55 55 TRP HB2 H 3.208 0.002 2 570 55 55 TRP HB3 H 3.076 0.008 2 571 55 55 TRP HD1 H 7.429 0.003 1 572 55 55 TRP HE1 H 10.216 0.003 1 573 55 55 TRP HE3 H 7.155 0.002 1 574 55 55 TRP HZ2 H 7.340 0.003 1 575 55 55 TRP HZ3 H 7.073 0.003 1 576 55 55 TRP HH2 H 6.848 0.005 1 577 55 55 TRP C C 172.383 0.01 1 578 55 55 TRP CA C 57.476 0.084 1 579 55 55 TRP CB C 28.337 0.04 1 580 55 55 TRP CD1 C 126.867 0.02 1 581 55 55 TRP CE3 C 119.910 0.003 1 582 55 55 TRP CZ2 C 114.733 0.027 1 583 55 55 TRP CZ3 C 119.042 0.04 1 584 55 55 TRP CH2 C 123.286 0.084 1 585 55 55 TRP N N 120.539 0.036 1 586 55 55 TRP NE1 N 131.174 0.018 1 587 56 56 VAL H H 9.379 0.006 1 588 56 56 VAL HA H 4.375 0.001 1 589 56 56 VAL HB H 1.746 0.004 1 590 56 56 VAL HG1 H 1.165 0.006 2 591 56 56 VAL HG2 H 0.823 0.003 2 592 56 56 VAL C C 171.991 0.023 1 593 56 56 VAL CA C 59.957 0.036 1 594 56 56 VAL CB C 36.499 0.007 1 595 56 56 VAL CG1 C 24.682 0.026 2 596 56 56 VAL CG2 C 21.170 0.022 2 597 56 56 VAL N N 115.758 0.027 1 598 57 57 LEU H H 7.820 0.005 1 599 57 57 LEU HA H 5.659 0.007 1 600 57 57 LEU HB2 H 1.239 0.005 2 601 57 57 LEU HB3 H 1.760 0.005 2 602 57 57 LEU HG H 1.474 0.006 1 603 57 57 LEU HD1 H 0.980 0.006 2 604 57 57 LEU HD2 H 0.468 0.004 2 605 57 57 LEU C C 173.209 . 1 606 57 57 LEU CA C 53.670 0.019 1 607 57 57 LEU CB C 47.188 0.044 1 608 57 57 LEU CG C 28.118 0.012 1 609 57 57 LEU CD1 C 23.986 0.035 2 610 57 57 LEU CD2 C 25.929 0.033 2 611 57 57 LEU N N 123.492 0.017 1 612 58 58 ALA H H 9.479 0.008 1 613 58 58 ALA HA H 5.449 0.003 1 614 58 58 ALA HB H 1.002 0.003 1 615 58 58 ALA C C 175.983 . 1 616 58 58 ALA CA C 50.755 0.03 1 617 58 58 ALA CB C 21.410 0.059 1 618 58 58 ALA N N 130.783 0.016 1 619 59 59 VAL H H 9.129 0.005 1 620 59 59 VAL HA H 4.761 0.006 1 621 59 59 VAL HB H 2.146 0.006 1 622 59 59 VAL HG1 H 0.872 0.004 2 623 59 59 VAL HG2 H 0.969 0.005 2 624 59 59 VAL C C 173.902 . 1 625 59 59 VAL CA C 61.304 0.036 1 626 59 59 VAL CB C 35.823 0.048 1 627 59 59 VAL CG1 C 21.813 0.02 2 628 59 59 VAL CG2 C 23.047 0.042 2 629 59 59 VAL N N 121.429 0.035 1 630 60 60 GLU H H 8.801 0.007 1 631 60 60 GLU HA H 5.724 0.006 1 632 60 60 GLU HB2 H 1.947 0.008 2 633 60 60 GLU HB3 H 2.127 0.013 2 634 60 60 GLU HG2 H 2.177 0.005 1 635 60 60 GLU HG3 H 2.177 0.005 1 636 60 60 GLU C C 175.511 0.012 1 637 60 60 GLU CA C 54.854 0.055 1 638 60 60 GLU CB C 34.505 0.083 1 639 60 60 GLU CG C 37.010 . 1 640 60 60 GLU N N 125.229 0.015 1 641 61 61 SER H H 9.270 0.008 1 642 61 61 SER HA H 4.986 0.007 1 643 61 61 SER HB2 H 4.019 0.004 2 644 61 61 SER HB3 H 3.852 0.008 2 645 61 61 SER CA C 57.707 0.008 1 646 61 61 SER CB C 66.320 0.003 1 647 61 61 SER N N 118.138 0.047 1 648 62 62 LEU H H 8.439 0.019 1 649 62 62 LEU HA H 4.711 0.003 1 650 62 62 LEU HB2 H 1.068 0.007 2 651 62 62 LEU HB3 H 1.390 0.003 2 652 62 62 LEU HG H 1.171 0.002 1 653 62 62 LEU HD1 H 0.276 0.005 2 654 62 62 LEU HD2 H 0.438 0.002 2 655 62 62 LEU CA C 54.481 0.005 1 656 62 62 LEU CB C 43.030 0.003 1 657 62 62 LEU CG C 27.349 0.019 1 658 62 62 LEU CD1 C 24.081 0.023 2 659 62 62 LEU CD2 C 23.691 0.014 2 660 62 62 LEU N N 126.190 0.044 1 661 63 63 ASP H H 8.370 0.002 1 662 63 63 ASP HA H 4.687 0.014 1 663 63 63 ASP HB2 H 2.590 0.002 2 664 63 63 ASP HB3 H 2.728 0.003 2 665 63 63 ASP C C 176.724 . 1 666 63 63 ASP CA C 53.475 0.18 1 667 63 63 ASP CB C 41.581 . 1 668 63 63 ASP N N 124.072 0.024 1 669 64 64 GLY H H 8.637 0.008 1 670 64 64 GLY HA2 H 3.649 0.007 2 671 64 64 GLY HA3 H 4.017 0.005 2 672 64 64 GLY C C 174.549 . 1 673 64 64 GLY CA C 46.596 0.032 1 674 64 64 GLY N N 112.770 0.029 1 675 65 65 ARG H H 8.668 0.003 1 676 65 65 ARG HA H 4.189 0.004 1 677 65 65 ARG HB2 H 1.940 0.001 2 678 65 65 ARG HB3 H 1.765 0.001 2 679 65 65 ARG HG3 H 1.579 0.001 1 680 65 65 ARG HD2 H 3.134 0.004 1 681 65 65 ARG C C 176.099 . 1 682 65 65 ARG CA C 56.605 0.024 1 683 65 65 ARG CB C 30.032 . 1 684 65 65 ARG CG C 27.332 0.015 1 685 65 65 ARG CD C 43.202 0.001 1 686 65 65 ARG N N 122.178 0.043 1 687 66 66 THR H H 7.869 0.005 1 688 66 66 THR HA H 4.284 0.005 1 689 66 66 THR HB H 4.099 0.003 1 690 66 66 THR HG2 H 1.068 0.003 1 691 66 66 THR CA C 61.649 0.006 1 692 66 66 THR CB C 70.320 0.027 1 693 66 66 THR CG2 C 21.269 0.011 1 694 66 66 THR N N 115.677 0.014 1 695 67 67 ARG H H 8.497 0.005 1 696 67 67 ARG HA H 4.672 0.005 1 697 67 67 ARG HB2 H 1.664 0.005 2 698 67 67 ARG HB3 H 1.564 0.003 2 699 67 67 ARG HG2 H 1.276 0.002 2 700 67 67 ARG HG3 H 1.439 0.002 2 701 67 67 ARG HD2 H 3.019 0.006 2 702 67 67 ARG HD3 H 3.007 0.009 2 703 67 67 ARG CA C 55.864 0.03 1 704 67 67 ARG CB C 31.417 0.006 1 705 67 67 ARG CG C 27.642 0.005 1 706 67 67 ARG CD C 43.297 0.005 1 707 67 67 ARG N N 126.915 0.019 1 708 68 68 ARG H H 8.602 0.003 1 709 68 68 ARG HA H 4.260 0.004 1 710 68 68 ARG HB2 H 0.950 0.006 2 711 68 68 ARG HB3 H 1.276 0.004 2 712 68 68 ARG HG2 H 0.954 0.001 2 713 68 68 ARG HG3 H 1.128 0.01 2 714 68 68 ARG HD2 H 2.818 0.003 2 715 68 68 ARG HD3 H 2.814 0.004 2 716 68 68 ARG C C 173.508 . 1 717 68 68 ARG CA C 54.685 0.015 1 718 68 68 ARG CB C 33.236 0.003 1 719 68 68 ARG CG C 26.985 0.011 1 720 68 68 ARG CD C 43.168 0.001 1 721 68 68 ARG N N 126.006 0.027 1 722 69 69 GLU H H 7.847 0.003 1 723 69 69 GLU HA H 5.245 0.007 1 724 69 69 GLU HB2 H 1.697 0.007 2 725 69 69 GLU HB3 H 1.731 0.003 2 726 69 69 GLU HG2 H 1.959 0.004 2 727 69 69 GLU HG3 H 1.876 0.006 2 728 69 69 GLU C C 174.857 . 1 729 69 69 GLU CA C 54.168 0.037 1 730 69 69 GLU CB C 33.486 0.005 1 731 69 69 GLU CG C 36.567 0.015 1 732 69 69 GLU N N 120.790 0.02 1 733 70 70 TRP H H 9.107 0.004 1 734 70 70 TRP HA H 4.446 0.007 1 735 70 70 TRP HB2 H 2.224 0.009 2 736 70 70 TRP HB3 H 2.514 0.006 2 737 70 70 TRP HD1 H 6.392 0.009 1 738 70 70 TRP HE1 H 9.583 0.003 1 739 70 70 TRP HE3 H 7.298 0.005 1 740 70 70 TRP HZ2 H 7.342 0.002 1 741 70 70 TRP HZ3 H 6.623 0.005 1 742 70 70 TRP HH2 H 6.914 0.003 1 743 70 70 TRP C C 174.933 0.047 1 744 70 70 TRP CA C 57.575 0.039 1 745 70 70 TRP CB C 34.305 0.044 1 746 70 70 TRP CD1 C 126.297 0.01 1 747 70 70 TRP CE3 C 121.061 0.044 1 748 70 70 TRP CZ2 C 114.136 0.029 1 749 70 70 TRP CZ3 C 121.074 0.031 1 750 70 70 TRP CH2 C 123.678 0.006 1 751 70 70 TRP N N 124.044 0.024 1 752 70 70 TRP NE1 N 128.129 0.019 1 753 71 71 ARG H H 8.099 0.006 1 754 71 71 ARG HA H 5.154 0.004 1 755 71 71 ARG HB2 H 1.580 0.002 2 756 71 71 ARG HB3 H 1.513 0.002 2 757 71 71 ARG HG2 H 1.246 0.007 2 758 71 71 ARG HG3 H 1.385 0.004 2 759 71 71 ARG HD2 H 2.689 0.001 2 760 71 71 ARG HD3 H 2.558 . 2 761 71 71 ARG C C 174.665 . 1 762 71 71 ARG CA C 55.082 0.018 1 763 71 71 ARG CB C 33.346 0.035 1 764 71 71 ARG CG C 28.359 0.021 1 765 71 71 ARG CD C 43.164 0.006 1 766 71 71 ARG N N 121.223 0.05 1 767 72 72 PHE H H 9.136 0.007 1 768 72 72 PHE HA H 5.085 0.005 1 769 72 72 PHE HB2 H 2.597 0.005 2 770 72 72 PHE HB3 H 2.914 0.004 2 771 72 72 PHE HD1 H 6.857 0.004 1 772 72 72 PHE HD2 H 6.857 0.004 1 773 72 72 PHE HE1 H 6.620 0.005 1 774 72 72 PHE HE2 H 6.620 0.005 1 775 72 72 PHE HZ H 6.157 0.004 1 776 72 72 PHE C C 175.880 . 1 777 72 72 PHE CA C 55.778 0.022 1 778 72 72 PHE CB C 42.828 0.031 1 779 72 72 PHE CD1 C 131.897 0.005 1 780 72 72 PHE CD2 C 131.897 0.005 1 781 72 72 PHE CE1 C 130.536 0.012 1 782 72 72 PHE CE2 C 130.536 0.012 1 783 72 72 PHE CZ C 128.489 . 1 784 72 72 PHE N N 120.568 0.019 1 785 73 73 SER H H 9.661 0.005 1 786 73 73 SER HA H 4.846 0.004 1 787 73 73 SER HB3 H 4.130 0.004 1 788 73 73 SER CA C 57.179 0.036 1 789 73 73 SER CB C 66.281 0.048 1 790 73 73 SER N N 122.100 0.02 1 791 74 74 TYR H H 8.225 0.004 1 792 74 74 TYR HA H 3.778 0.004 1 793 74 74 TYR HB2 H 2.744 0.002 2 794 74 74 TYR HB3 H 3.452 0.003 2 795 74 74 TYR HD1 H 6.904 0.002 1 796 74 74 TYR HD2 H 6.904 0.002 1 797 74 74 TYR HE1 H 6.723 0.003 1 798 74 74 TYR HE2 H 6.723 0.003 1 799 74 74 TYR C C 176.920 . 1 800 74 74 TYR CA C 62.967 0.013 1 801 74 74 TYR CB C 38.559 0.028 1 802 74 74 TYR CD1 C 132.298 0.007 1 803 74 74 TYR CD2 C 132.298 0.007 1 804 74 74 TYR CE1 C 118.555 0.005 1 805 74 74 TYR CE2 C 118.555 0.005 1 806 74 74 TYR N N 120.166 0.019 1 807 75 75 ASN H H 7.882 0.005 1 808 75 75 ASN HA H 4.302 0.003 1 809 75 75 ASN HB2 H 2.648 0.004 2 810 75 75 ASN HB3 H 2.838 0.004 2 811 75 75 ASN HD21 H 6.731 0.004 1 812 75 75 ASN HD22 H 7.782 0.001 1 813 75 75 ASN C C 176.603 . 1 814 75 75 ASN CA C 55.918 0.019 1 815 75 75 ASN CB C 37.252 0.003 1 816 75 75 ASN N N 116.015 0.048 1 817 75 75 ASN ND2 N 111.622 0.022 1 818 76 76 ALA H H 8.341 0.004 1 819 76 76 ALA HA H 4.101 0.005 1 820 76 76 ALA HB H 1.592 0.003 1 821 76 76 ALA C C 180.978 0.023 1 822 76 76 ALA CA C 55.288 0.041 1 823 76 76 ALA CB C 18.353 0.023 1 824 76 76 ALA N N 122.427 0.025 1 825 77 77 VAL H H 7.743 0.005 1 826 77 77 VAL HA H 3.315 0.002 1 827 77 77 VAL HB H 1.885 0.004 1 828 77 77 VAL HG1 H 0.600 0.003 2 829 77 77 VAL HG2 H 0.417 0.001 2 830 77 77 VAL C C 178.112 0.028 1 831 77 77 VAL CA C 66.204 0.057 1 832 77 77 VAL CB C 31.510 0.037 1 833 77 77 VAL CG1 C 23.952 0.042 2 834 77 77 VAL CG2 C 20.841 0.026 2 835 77 77 VAL N N 117.507 0.017 1 836 78 78 MET H H 8.136 0.004 1 837 78 78 MET HA H 4.303 0.003 1 838 78 78 MET HB2 H 2.078 0.009 2 839 78 78 MET HB3 H 1.944 0.009 2 840 78 78 MET HG2 H 1.871 0.006 2 841 78 78 MET HG3 H 2.380 0.004 2 842 78 78 MET HE H 1.832 0.008 1 843 78 78 MET C C 178.890 . 1 844 78 78 MET CA C 56.321 0.056 1 845 78 78 MET CB C 30.297 0.007 1 846 78 78 MET CG C 32.436 0.01 1 847 78 78 MET CE C 16.610 0.044 1 848 78 78 MET N N 118.321 0.029 1 849 79 79 GLU H H 7.792 0.004 1 850 79 79 GLU HA H 4.382 0.006 1 851 79 79 GLU HB2 H 2.242 0.007 2 852 79 79 GLU HB3 H 1.913 0.002 2 853 79 79 GLU HG2 H 2.313 0.009 2 854 79 79 GLU HG3 H 2.460 0.004 2 855 79 79 GLU C C 175.807 . 1 856 79 79 GLU CA C 55.492 0.037 1 857 79 79 GLU CB C 29.814 0.046 1 858 79 79 GLU CG C 36.263 0.011 1 859 79 79 GLU N N 117.037 0.022 1 860 80 80 ALA H H 7.088 0.005 1 861 80 80 ALA HA H 4.513 0.007 1 862 80 80 ALA HB H 1.409 0.004 1 863 80 80 ALA C C 176.774 . 1 864 80 80 ALA CA C 53.305 0.025 1 865 80 80 ALA CB C 21.634 0.03 1 866 80 80 ALA N N 124.620 0.02 1 867 81 81 GLU H H 8.679 0.002 1 868 81 81 GLU HA H 5.078 0.006 1 869 81 81 GLU HB2 H 2.022 0.002 2 870 81 81 GLU HB3 H 2.021 0.004 2 871 81 81 GLU HG2 H 2.156 0.001 2 872 81 81 GLU HG3 H 2.430 0.006 2 873 81 81 GLU CA C 52.939 0.035 1 874 81 81 GLU CB C 32.681 0.042 1 875 81 81 GLU CG C 36.007 0.015 1 876 81 81 GLU N N 121.248 0.024 1 877 82 82 PRO HA H 3.618 0.007 1 878 82 82 PRO HB2 H 0.652 0.003 2 879 82 82 PRO HB3 H 1.401 0.007 2 880 82 82 PRO HG2 H 1.905 0.005 2 881 82 82 PRO HG3 H 1.715 0.006 2 882 82 82 PRO HD2 H 3.867 0.002 2 883 82 82 PRO HD3 H 4.089 0.004 2 884 82 82 PRO C C 177.142 . 1 885 82 82 PRO CA C 62.890 0.038 1 886 82 82 PRO CB C 30.609 0.023 1 887 82 82 PRO CG C 26.359 0.007 1 888 82 82 PRO CD C 51.236 0.019 1 889 83 83 GLN H H 7.933 0.005 1 890 83 83 GLN HA H 4.292 0.005 1 891 83 83 GLN HB2 H 1.865 0.005 2 892 83 83 GLN HB3 H 2.137 0.004 2 893 83 83 GLN HG2 H 1.870 0.005 2 894 83 83 GLN HG3 H 2.133 0.006 2 895 83 83 GLN HE21 H 7.500 0.004 1 896 83 83 GLN HE22 H 6.883 0.002 1 897 83 83 GLN C C 177.368 . 1 898 83 83 GLN CA C 53.998 0.062 1 899 83 83 GLN CB C 30.170 0.035 1 900 83 83 GLN CG C 34.842 0.025 1 901 83 83 GLN N N 120.019 0.009 1 902 83 83 GLN NE2 N 116.900 0.028 1 903 84 84 ALA H H 8.578 0.002 1 904 84 84 ALA HA H 3.945 0.009 1 905 84 84 ALA HB H 1.318 0.003 1 906 84 84 ALA C C 177.397 . 1 907 84 84 ALA CA C 54.258 0.01 1 908 84 84 ALA CB C 18.246 0.014 1 909 84 84 ALA N N 123.577 0.018 1 910 85 85 ASP H H 7.537 0.004 1 911 85 85 ASP HA H 4.233 0.006 1 912 85 85 ASP HB2 H 2.602 0.004 2 913 85 85 ASP HB3 H 2.895 0.003 2 914 85 85 ASP C C 177.170 . 1 915 85 85 ASP CA C 54.399 0.02 1 916 85 85 ASP CB C 39.778 0.036 1 917 85 85 ASP N N 115.428 0.013 1 918 86 86 GLY H H 7.736 0.004 1 919 86 86 GLY HA2 H 4.051 0.006 2 920 86 86 GLY HA3 H 3.615 0.002 2 921 86 86 GLY C C 173.572 . 1 922 86 86 GLY CA C 46.098 0.027 1 923 86 86 GLY N N 108.060 0.017 1 924 87 87 GLU H H 8.146 0.004 1 925 87 87 GLU HA H 4.566 0.006 1 926 87 87 GLU HB2 H 2.007 0.01 2 927 87 87 GLU HB3 H 1.673 0.002 2 928 87 87 GLU HG2 H 2.035 0.007 2 929 87 87 GLU HG3 H 2.034 0.007 2 930 87 87 GLU CA C 56.439 0.048 1 931 87 87 GLU CB C 33.430 . 1 932 87 87 GLU CG C 35.770 0.024 1 933 87 87 GLU N N 117.343 0.036 1 934 88 88 SER H H 9.196 0.013 1 935 88 88 SER HA H 5.275 0.01 1 936 88 88 SER HB2 H 3.629 0.005 2 937 88 88 SER HB3 H 3.751 0.003 2 938 88 88 SER C C 173.480 0.007 1 939 88 88 SER CA C 58.319 0.042 1 940 88 88 SER CB C 64.644 0.009 1 941 88 88 SER N N 117.041 0.04 1 942 89 89 TRP H H 9.327 0.005 1 943 89 89 TRP HA H 5.039 0.007 1 944 89 89 TRP HB2 H 2.698 0.009 2 945 89 89 TRP HB3 H 2.822 0.003 2 946 89 89 TRP HD1 H 7.035 0.009 1 947 89 89 TRP HE1 H 10.194 0.002 1 948 89 89 TRP HE3 H 6.889 0.003 1 949 89 89 TRP HZ2 H 7.026 0.006 1 950 89 89 TRP HZ3 H 6.940 0.007 1 951 89 89 TRP HH2 H 6.746 0.011 1 952 89 89 TRP C C 174.573 . 1 953 89 89 TRP CA C 56.463 0.03 1 954 89 89 TRP CB C 33.661 0.035 1 955 89 89 TRP CD1 C 127.314 0.023 1 956 89 89 TRP CE3 C 119.418 0.019 1 957 89 89 TRP CZ2 C 113.719 0.025 1 958 89 89 TRP CZ3 C 122.056 0.001 1 959 89 89 TRP CH2 C 124.225 0.031 1 960 89 89 TRP N N 121.993 0.014 1 961 89 89 TRP NE1 N 131.918 0.026 1 962 90 90 ARG H H 9.111 0.01 1 963 90 90 ARG HA H 5.305 0.008 1 964 90 90 ARG HB2 H 1.838 0.004 2 965 90 90 ARG HB3 H 1.547 0.001 2 966 90 90 ARG HG2 H 1.418 0.003 2 967 90 90 ARG HG3 H 1.335 0.003 2 968 90 90 ARG HD2 H 3.060 0.002 1 969 90 90 ARG C C 175.380 0.03 1 970 90 90 ARG CA C 55.014 0.034 1 971 90 90 ARG CB C 33.103 . 1 972 90 90 ARG CG C 27.982 . 1 973 90 90 ARG CD C 43.388 0.028 1 974 90 90 ARG N N 122.084 0.024 1 975 91 91 LEU H H 9.275 0.005 1 976 91 91 LEU HA H 4.927 0.006 1 977 91 91 LEU HB2 H 1.305 0.003 2 978 91 91 LEU HB3 H 1.300 0.005 2 979 91 91 LEU HG H 1.299 0.002 1 980 91 91 LEU HD1 H 0.179 0.004 2 981 91 91 LEU HD2 H 0.070 0.005 2 982 91 91 LEU C C 175.427 . 1 983 91 91 LEU CA C 54.783 0.054 1 984 91 91 LEU CB C 45.081 0.018 1 985 91 91 LEU CG C 28.844 0.017 1 986 91 91 LEU CD1 C 26.345 0.011 2 987 91 91 LEU CD2 C 26.145 0.041 2 988 91 91 LEU N N 130.828 0.039 1 989 92 92 THR H H 8.989 0.004 1 990 92 92 THR HA H 5.013 0.007 1 991 92 92 THR HB H 4.050 0.007 1 992 92 92 THR HG2 H 1.177 0.003 1 993 92 92 THR C C 174.082 . 1 994 92 92 THR CA C 62.152 0.05 1 995 92 92 THR CB C 70.501 0.059 1 996 92 92 THR CG2 C 21.477 0.009 1 997 92 92 THR N N 118.049 0.018 1 998 93 93 THR H H 8.771 0.004 1 999 93 93 THR HA H 4.985 0.006 1 1000 93 93 THR HB H 4.778 0.006 1 1001 93 93 THR HG2 H 1.440 0.004 1 1002 93 93 THR C C 175.400 . 1 1003 93 93 THR CA C 59.649 0.017 1 1004 93 93 THR CB C 72.111 . 1 1005 93 93 THR CG2 C 22.340 0.008 1 1006 93 93 THR N N 116.164 0.018 1 1007 94 94 GLY H H 9.012 0.005 1 1008 94 94 GLY HA3 H 3.979 0.006 1 1009 94 94 GLY C C 174.904 . 1 1010 94 94 GLY CA C 46.632 0.027 1 1011 94 94 GLY N N 108.788 0.02 1 1012 95 95 GLU H H 8.305 0.005 1 1013 95 95 GLU HA H 4.461 0.006 1 1014 95 95 GLU HB2 H 2.193 0.002 2 1015 95 95 GLU HB3 H 2.009 0.002 2 1016 95 95 GLU HG2 H 2.258 0.005 2 1017 95 95 GLU HG3 H 2.261 0.006 2 1018 95 95 GLU C C 175.970 . 1 1019 95 95 GLU CA C 56.310 0.01 1 1020 95 95 GLU CB C 30.997 0.026 1 1021 95 95 GLU CG C 36.767 0.007 1 1022 95 95 GLU N N 117.711 0.017 1 1023 96 96 GLY H H 7.538 0.005 1 1024 96 96 GLY HA2 H 3.837 0.006 2 1025 96 96 GLY HA3 H 4.021 0.003 2 1026 96 96 GLY C C 170.359 . 1 1027 96 96 GLY CA C 45.010 0.048 1 1028 96 96 GLY N N 108.131 0.013 1 1029 97 97 ALA H H 7.818 0.002 1 1030 97 97 ALA HA H 5.364 0.005 1 1031 97 97 ALA HB H 1.172 0.005 1 1032 97 97 ALA C C 176.562 . 1 1033 97 97 ALA CA C 50.512 0.044 1 1034 97 97 ALA CB C 21.392 0.034 1 1035 97 97 ALA N N 121.783 0.016 1 1036 98 98 TYR H H 9.032 0.003 1 1037 98 98 TYR HA H 4.905 0.007 1 1038 98 98 TYR HB2 H 2.358 0.005 2 1039 98 98 TYR HB3 H 2.769 0.005 2 1040 98 98 TYR HD1 H 7.233 0.005 1 1041 98 98 TYR HD2 H 7.233 0.005 1 1042 98 98 TYR HE1 H 6.942 0.004 1 1043 98 98 TYR HE2 H 6.942 0.004 1 1044 98 98 TYR C C 174.293 . 1 1045 98 98 TYR CA C 57.415 0.011 1 1046 98 98 TYR CB C 42.860 0.037 1 1047 98 98 TYR CD1 C 134.135 0.007 1 1048 98 98 TYR CD2 C 134.135 0.007 1 1049 98 98 TYR CE1 C 118.203 0.008 1 1050 98 98 TYR CE2 C 118.203 0.008 1 1051 98 98 TYR N N 119.547 0.009 1 1052 99 99 GLN H H 9.157 0.007 1 1053 99 99 GLN HA H 5.220 0.002 1 1054 99 99 GLN HB2 H 1.961 0.002 2 1055 99 99 GLN HB3 H 2.100 0.004 2 1056 99 99 GLN HG2 H 2.135 0.007 2 1057 99 99 GLN HG3 H 2.240 0.005 2 1058 99 99 GLN HE21 H 6.626 0.002 1 1059 99 99 GLN HE22 H 7.454 0.001 1 1060 99 99 GLN C C 174.692 . 1 1061 99 99 GLN CA C 54.353 0.04 1 1062 99 99 GLN CB C 30.596 0.009 1 1063 99 99 GLN CG C 34.318 0.021 1 1064 99 99 GLN N N 122.699 0.02 1 1065 99 99 GLN NE2 N 110.195 0.013 1 1066 100 100 LEU H H 9.225 0.007 1 1067 100 100 LEU HA H 5.282 0.003 1 1068 100 100 LEU HB2 H 1.284 0.003 2 1069 100 100 LEU HB3 H 1.056 0.002 2 1070 100 100 LEU HG H 1.289 0.002 1 1071 100 100 LEU HD1 H 0.373 0.005 2 1072 100 100 LEU HD2 H 0.347 0.005 2 1073 100 100 LEU C C 175.139 . 1 1074 100 100 LEU CA C 53.710 0.028 1 1075 100 100 LEU CB C 46.803 0.02 1 1076 100 100 LEU CG C 27.947 0.023 1 1077 100 100 LEU CD1 C 26.278 0.014 2 1078 100 100 LEU CD2 C 25.821 0.02 2 1079 100 100 LEU N N 128.594 0.015 1 1080 101 101 ARG H H 8.908 0.01 1 1081 101 101 ARG HA H 4.786 0.006 1 1082 101 101 ARG HB2 H 1.691 0.004 2 1083 101 101 ARG HB3 H 1.553 0.005 2 1084 101 101 ARG HG2 H 1.290 0.004 2 1085 101 101 ARG HG3 H 1.489 0.006 2 1086 101 101 ARG HD2 H 3.054 0.002 2 1087 101 101 ARG HD3 H 2.984 0.003 2 1088 101 101 ARG C C 174.313 0.044 1 1089 101 101 ARG CA C 55.741 0.032 1 1090 101 101 ARG CB C 34.884 0.011 1 1091 101 101 ARG CG C 27.947 0.017 1 1092 101 101 ARG CD C 43.595 0.062 1 1093 101 101 ARG N N 123.958 0.028 1 1094 102 102 CYS H H 9.068 0.006 1 1095 102 102 CYS HA H 4.471 0.003 1 1096 102 102 CYS HB2 H 2.468 0.005 2 1097 102 102 CYS HB3 H 3.001 0.005 2 1098 102 102 CYS C C 173.701 0.035 1 1099 102 102 CYS CA C 58.131 0.039 1 1100 102 102 CYS CB C 28.219 0.019 1 1101 102 102 CYS N N 124.261 0.024 1 1102 103 103 LEU H H 8.501 0.004 1 1103 103 103 LEU HA H 4.646 0.005 1 1104 103 103 LEU HB3 H 1.538 0.002 1 1105 103 103 LEU HG H 1.353 0.004 1 1106 103 103 LEU HD1 H 0.698 0.003 2 1107 103 103 LEU HD2 H 0.657 0.006 2 1108 103 103 LEU C C 176.636 . 1 1109 103 103 LEU CA C 54.446 0.044 1 1110 103 103 LEU CB C 43.783 0.021 1 1111 103 103 LEU CG C 27.732 0.021 1 1112 103 103 LEU CD1 C 24.007 0.011 2 1113 103 103 LEU CD2 C 25.491 0.011 2 1114 103 103 LEU N N 124.396 0.014 1 1115 104 104 GLY H H 8.486 0.001 1 1116 104 104 GLY HA2 H 4.271 0.004 2 1117 104 104 GLY HA3 H 3.868 0.007 2 1118 104 104 GLY C C 173.369 . 1 1119 104 104 GLY CA C 44.716 0.039 1 1120 104 104 GLY N N 110.303 0.01 1 1121 105 105 ALA H H 8.521 0.009 1 1122 105 105 ALA HA H 4.297 0.007 1 1123 105 105 ALA HB H 1.310 0.003 1 1124 105 105 ALA C C 177.991 . 1 1125 105 105 ALA CA C 52.436 0.032 1 1126 105 105 ALA CB C 19.466 0.028 1 1127 105 105 ALA N N 123.497 0.01 1 1128 106 106 VAL H H 8.228 0.005 1 1129 106 106 VAL HA H 4.095 0.006 1 1130 106 106 VAL HB H 2.017 0.003 1 1131 106 106 VAL HG1 H 0.901 0.003 2 1132 106 106 VAL HG2 H 0.895 0.006 2 1133 106 106 VAL C C 176.313 . 1 1134 106 106 VAL CA C 62.162 0.014 1 1135 106 106 VAL CB C 32.944 0.056 1 1136 106 106 VAL CG1 C 20.643 0.014 2 1137 106 106 VAL CG2 C 21.196 0.014 2 1138 106 106 VAL N N 119.758 0.03 1 1139 107 107 SER H H 8.388 0.005 1 1140 107 107 SER HA H 4.416 0.006 1 1141 107 107 SER HB3 H 3.799 0.005 1 1142 107 107 SER C C 174.285 . 1 1143 107 107 SER CA C 58.078 0.016 1 1144 107 107 SER CB C 63.902 0.028 1 1145 107 107 SER N N 120.104 0.041 1 1146 108 108 ALA H H 8.430 0.006 1 1147 108 108 ALA HA H 4.344 0.007 1 1148 108 108 ALA HB H 1.352 0.005 1 1149 108 108 ALA C C 177.727 . 1 1150 108 108 ALA CA C 52.495 0.019 1 1151 108 108 ALA CB C 19.328 0.026 1 1152 108 108 ALA N N 126.966 0.019 1 1153 109 109 SER H H 8.334 0.002 1 1154 109 109 SER HA H 4.396 0.01 1 1155 109 109 SER HB3 H 3.744 . 1 1156 109 109 SER C C 175.147 . 1 1157 109 109 SER CA C 58.416 0.09 1 1158 109 109 SER CB C 63.993 . 1 1159 109 109 SER N N 115.468 0.012 1 1160 110 110 GLY H H 8.375 0.003 1 1161 110 110 GLY HA3 H 3.947 0.003 1 1162 110 110 GLY C C 174.148 . 1 1163 110 110 GLY CA C 45.387 0.006 1 1164 110 110 GLY N N 111.046 0.006 1 1165 111 111 GLU H H 8.237 0.004 1 1166 111 111 GLU HA H 4.290 0.002 1 1167 111 111 GLU HB2 H 1.851 . 1 1168 111 111 GLU HG3 H 2.039 . 1 1169 111 111 GLU C C 176.158 . 1 1170 111 111 GLU CA C 56.395 0.036 1 1171 111 111 GLU CB C 30.333 . 1 1172 111 111 GLU N N 120.170 0.02 1 1173 112 112 ASP H H 8.375 0.004 1 1174 112 112 ASP HA H 4.565 0.007 1 1175 112 112 ASP HB2 H 2.535 0.004 2 1176 112 112 ASP HB3 H 2.689 0.004 2 1177 112 112 ASP C C 175.181 . 1 1178 112 112 ASP CA C 54.494 0.035 1 1179 112 112 ASP CB C 41.119 0.008 1 1180 112 112 ASP N N 121.254 0.011 1 1181 113 113 GLU H H 7.821 0.003 1 1182 113 113 GLU HA H 4.058 0.009 1 1183 113 113 GLU HB2 H 1.824 0.004 2 1184 113 113 GLU HB3 H 1.977 0.001 2 1185 113 113 GLU HG3 H 2.143 0.003 1 1186 113 113 GLU CA C 57.971 0.052 1 1187 113 113 GLU CB C 31.203 0.037 1 1188 113 113 GLU CG C 36.489 . 1 1189 113 113 GLU N N 125.680 0.039 1 stop_ save_