data_5261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Nuclease A Inhibitor (NuiA) Assignments ; _BMRB_accession_number 5261 _BMRB_flat_file_name bmr5261.str _Entry_type original _Submission_date 2002-01-17 _Accession_date 2002-01-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kirby Thomas W. . 2 Mueller Geoffrey A. . 3 DeRose Eugene F. . 4 Lebetkin Mark S. . 5 Meiss Gregor . . 6 Pingoud Alfred . . 7 London Robert E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 778 "13C chemical shifts" 589 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-10 original author . stop_ _Original_release_date 2002-09-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Nuclease A Inhibitor represents a new Variation of the Rare PR-1 Fold' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22090783 _PubMed_ID 12095254 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kirby Thomas W. . 2 Mueller Geoffrey A. . 3 DeRose Eugene F. . 4 Lebetkin Mark S. . 5 Meiss Gregor . . 6 Pingoud Alfred . . 7 London Robert E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 320 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 771 _Page_last 782 _Year 2002 _Details . loop_ _Keyword NuiA NucA Anabaena stop_ save_ ################################## # Molecular system description # ################################## save_system_NuiA _Saveframe_category molecular_system _Mol_system_name 'Nuclease A Inhibitor' _Abbreviation_common NuiA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Nuclease A Inhibitor' $NuiA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'nuclease inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NuiA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Nuclease A Inhibitor' _Abbreviation_common NuiA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; MHHHHHHGSTKTNSEILEQL KQASDGLLFMSESEYPFEVF LWEGSAPPVTHEIVLQQTGH GQDAPFKVVDIDSFFSRATT PQDWYEDEENAVVAKFQKLL EVIKSNLKNPQVYRLGEVEL DVYVIGETPAGNLAGISTKV VET ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 GLY 9 SER 10 THR 11 LYS 12 THR 13 ASN 14 SER 15 GLU 16 ILE 17 LEU 18 GLU 19 GLN 20 LEU 21 LYS 22 GLN 23 ALA 24 SER 25 ASP 26 GLY 27 LEU 28 LEU 29 PHE 30 MET 31 SER 32 GLU 33 SER 34 GLU 35 TYR 36 PRO 37 PHE 38 GLU 39 VAL 40 PHE 41 LEU 42 TRP 43 GLU 44 GLY 45 SER 46 ALA 47 PRO 48 PRO 49 VAL 50 THR 51 HIS 52 GLU 53 ILE 54 VAL 55 LEU 56 GLN 57 GLN 58 THR 59 GLY 60 HIS 61 GLY 62 GLN 63 ASP 64 ALA 65 PRO 66 PHE 67 LYS 68 VAL 69 VAL 70 ASP 71 ILE 72 ASP 73 SER 74 PHE 75 PHE 76 SER 77 ARG 78 ALA 79 THR 80 THR 81 PRO 82 GLN 83 ASP 84 TRP 85 TYR 86 GLU 87 ASP 88 GLU 89 GLU 90 ASN 91 ALA 92 VAL 93 VAL 94 ALA 95 LYS 96 PHE 97 GLN 98 LYS 99 LEU 100 LEU 101 GLU 102 VAL 103 ILE 104 LYS 105 SER 106 ASN 107 LEU 108 LYS 109 ASN 110 PRO 111 GLN 112 VAL 113 TYR 114 ARG 115 LEU 116 GLY 117 GLU 118 VAL 119 GLU 120 LEU 121 ASP 122 VAL 123 TYR 124 VAL 125 ILE 126 GLY 127 GLU 128 THR 129 PRO 130 ALA 131 GLY 132 ASN 133 LEU 134 ALA 135 GLY 136 ILE 137 SER 138 THR 139 LYS 140 VAL 141 VAL 142 GLU 143 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1J57 Nuia 100.00 143 100.00 100.00 7.19e-100 PDB 1KTU Nuia 100.00 143 100.00 100.00 7.19e-100 PDB 2O3B "Crystal Structure Complex Of Nuclease A (Nuca) With Intra-Cellular Inhibitor Nuia" 95.10 136 100.00 100.00 3.21e-93 DBJ BAB77119 "sugar-non-specific nuclease inhibitor [Nostoc sp. PCC 7120]" 93.71 135 100.00 100.00 9.18e-92 EMBL CAA54677 "nuclease inhibitor [Nostoc sp. PCC 7120]" 93.71 135 100.00 100.00 9.18e-92 GB ABA25047 "Nuclease A inhibitor-like protein [Anabaena variabilis ATCC 29413]" 93.01 135 100.00 100.00 4.01e-91 REF WP_010999910 "nuclease [Nostoc sp. PCC 7120]" 93.71 135 100.00 100.00 9.18e-92 REF WP_011316624 "nuclease [Anabaena variabilis]" 93.01 135 100.00 100.00 4.01e-91 REF YP_227662 "sugar-non-specific nuclease inhibitor [Nostoc sp. PCC 7120]" 93.71 135 100.00 100.00 9.18e-92 REF YP_320236 "nuclease A inhibitor-like [Anabaena variabilis ATCC 29413]" 93.01 135 100.00 100.00 4.01e-91 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NuiA . . Eubacteria . Anabaena 'PCC 7120' 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 $NuiA 'recombinant technology' . . . . . 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 $NuiA 3.3 mM '[U-13C; U-15N]' Tris 90 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_nmrDraw _Saveframe_category software _Name nmrDraw _Version 1.8 _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version 5.0.4 loop_ _Task analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Nuclease A Inhibitor' _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 . 8 GLY CA C 45.229 0.05 1 2 . 8 GLY HA3 H 3.977 0.03 1 3 . 8 GLY HA2 H 3.977 0.03 1 4 . 8 GLY C C 173.927 0.05 1 5 . 9 SER N N 115.638 0.05 1 6 . 9 SER H H 8.257 0.03 1 7 . 9 SER CA C 58.255 0.05 1 8 . 9 SER HA H 4.538 0.03 1 9 . 9 SER CB C 64.016 0.05 1 10 . 9 SER HB3 H 3.847 0.03 2 11 . 9 SER HB2 H 3.907 0.03 2 12 . 9 SER C C 174.642 0.05 1 13 . 10 THR N N 116.116 0.05 1 14 . 10 THR H H 8.202 0.03 1 15 . 10 THR CA C 61.621 0.05 1 16 . 10 THR HA H 4.356 0.03 1 17 . 10 THR CB C 69.798 0.05 1 18 . 10 THR HB H 4.167 0.03 1 19 . 10 THR CG2 C 21.691 0.05 1 20 . 10 THR HG2 H 1.168 0.03 1 21 . 10 THR C C 174.426 0.05 1 22 . 11 LYS N N 124.258 0.05 1 23 . 11 LYS H H 8.226 0.03 1 24 . 11 LYS CA C 56.793 0.05 1 25 . 11 LYS HA H 4.424 0.03 1 26 . 11 LYS CB C 34.104 0.05 1 27 . 11 LYS HB3 H 1.715 0.03 1 28 . 11 LYS HB2 H 1.715 0.03 1 29 . 11 LYS CG C 25.477 0.05 1 30 . 11 LYS HG3 H 1.539 0.03 2 31 . 11 LYS HG2 H 1.489 0.03 2 32 . 11 LYS CD C 29.460 0.05 1 33 . 11 LYS HD3 H 1.564 0.03 1 34 . 11 LYS HD2 H 1.564 0.03 1 35 . 11 LYS CE C 42.238 0.05 1 36 . 11 LYS HE3 H 2.920 0.03 1 37 . 11 LYS HE2 H 2.920 0.03 1 38 . 11 LYS C C 177.060 0.05 1 39 . 12 THR N N 114.470 0.05 1 40 . 12 THR H H 8.742 0.03 1 41 . 12 THR CA C 60.880 0.05 1 42 . 12 THR HA H 4.663 0.03 1 43 . 12 THR CB C 70.847 0.05 1 44 . 12 THR HB H 4.228 0.03 1 45 . 12 THR CG2 C 21.968 0.05 1 46 . 12 THR HG2 H 1.361 0.03 1 47 . 12 THR C C 175.343 0.05 1 48 . 13 ASN N N 119.442 0.05 1 49 . 13 ASN H H 9.221 0.03 1 50 . 13 ASN CA C 55.895 0.05 1 51 . 13 ASN HA H 4.354 0.03 1 52 . 13 ASN CB C 37.547 0.05 1 53 . 13 ASN HB3 H 2.917 0.03 2 54 . 13 ASN HB2 H 2.596 0.03 2 55 . 13 ASN ND2 N 114.606 0.05 1 56 . 13 ASN HD21 H 8.098 0.03 2 57 . 13 ASN HD22 H 7.791 0.03 2 58 . 13 ASN C C 177.438 0.05 1 59 . 14 SER N N 113.662 0.05 1 60 . 14 SER H H 8.447 0.03 1 61 . 14 SER CA C 62.224 0.05 1 62 . 14 SER HA H 4.060 0.03 1 63 . 14 SER CB C 62.377 0.05 1 64 . 14 SER HB3 H 3.880 0.03 1 65 . 14 SER HB2 H 3.880 0.03 1 66 . 14 SER C C 176.770 0.05 1 67 . 15 GLU N N 122.768 0.05 1 68 . 15 GLU H H 7.656 0.03 1 69 . 15 GLU CA C 59.291 0.05 1 70 . 15 GLU HA H 4.052 0.03 1 71 . 15 GLU CB C 30.138 0.05 1 72 . 15 GLU HB3 H 2.291 0.03 2 73 . 15 GLU HB2 H 1.935 0.03 2 74 . 15 GLU CG C 37.452 0.05 1 75 . 15 GLU HG3 H 2.289 0.03 1 76 . 15 GLU HG2 H 2.289 0.03 1 77 . 15 GLU C C 179.243 0.05 1 78 . 16 ILE N N 120.743 0.05 1 79 . 16 ILE H H 7.873 0.03 1 80 . 16 ILE CA C 64.729 0.05 1 81 . 16 ILE HA H 3.486 0.03 1 82 . 16 ILE CB C 37.231 0.05 1 83 . 16 ILE HB H 2.006 0.03 1 84 . 16 ILE CG1 C 29.216 0.05 1 85 . 16 ILE HG13 H 1.670 0.03 2 86 . 16 ILE HG12 H 1.160 0.03 2 87 . 16 ILE CD1 C 13.936 0.05 1 88 . 16 ILE HD1 H 0.857 0.03 1 89 . 16 ILE CG2 C 16.721 0.05 1 90 . 16 ILE HG2 H 0.634 0.03 1 91 . 16 ILE C C 177.542 0.05 1 92 . 17 LEU N N 119.869 0.05 1 93 . 17 LEU H H 8.264 0.03 1 94 . 17 LEU CA C 58.635 0.05 1 95 . 17 LEU HA H 3.757 0.03 1 96 . 17 LEU CB C 41.381 0.05 1 97 . 17 LEU HB3 H 1.530 0.03 1 98 . 17 LEU HB2 H 1.530 0.03 1 99 . 17 LEU CG C 27.352 0.05 1 100 . 17 LEU HG H 1.720 0.03 1 101 . 17 LEU CD1 C 24.964 0.05 2 102 . 17 LEU HD1 H 0.825 0.03 2 103 . 17 LEU CD2 C 23.241 0.05 2 104 . 17 LEU HD2 H 0.689 0.03 2 105 . 17 LEU C C 179.197 0.05 1 106 . 18 GLU N N 118.150 0.05 1 107 . 18 GLU H H 7.829 0.03 1 108 . 18 GLU CA C 59.489 0.05 1 109 . 18 GLU HA H 4.152 0.03 1 110 . 18 GLU CB C 29.333 0.05 1 111 . 18 GLU HB3 H 2.129 0.03 2 112 . 18 GLU HB2 H 2.080 0.03 2 113 . 18 GLU CG C 35.934 0.05 1 114 . 18 GLU HG3 H 2.326 0.03 2 115 . 18 GLU HG2 H 2.285 0.03 2 116 . 18 GLU C C 178.996 0.05 1 117 . 19 GLN N N 118.408 0.05 1 118 . 19 GLN H H 7.828 0.03 1 119 . 19 GLN CA C 59.144 0.05 1 120 . 19 GLN HA H 3.979 0.03 1 121 . 19 GLN CB C 28.378 0.05 1 122 . 19 GLN HB3 H 2.083 0.03 2 123 . 19 GLN HB2 H 1.976 0.03 2 124 . 19 GLN CG C 34.499 0.05 1 125 . 19 GLN HG3 H 2.501 0.03 2 126 . 19 GLN HG2 H 2.402 0.03 2 127 . 19 GLN NE2 N 111.835 0.05 1 128 . 19 GLN HE21 H 7.453 0.03 2 129 . 19 GLN HE22 H 6.750 0.03 2 130 . 19 GLN C C 179.589 0.05 1 131 . 20 LEU N N 119.327 0.05 1 132 . 20 LEU H H 8.377 0.03 1 133 . 20 LEU CA C 57.887 0.05 1 134 . 20 LEU HA H 3.723 0.03 1 135 . 20 LEU CB C 42.220 0.05 1 136 . 20 LEU HB3 H 1.665 0.03 2 137 . 20 LEU HB2 H 1.881 0.03 2 138 . 20 LEU CG C 22.719 0.05 1 139 . 20 LEU HG H 0.945 0.03 1 140 . 20 LEU CD1 C 25.403 0.05 2 141 . 20 LEU HD1 H 0.546 0.03 2 142 . 20 LEU CD2 C 22.764 0.05 2 143 . 20 LEU HD2 H 0.496 0.03 2 144 . 20 LEU C C 179.425 0.05 1 145 . 21 LYS N N 122.544 0.05 1 146 . 21 LYS H H 8.573 0.03 1 147 . 21 LYS CA C 59.869 0.05 1 148 . 21 LYS HA H 3.750 0.03 1 149 . 21 LYS CB C 32.464 0.05 1 150 . 21 LYS HB3 H 1.984 0.03 2 151 . 21 LYS HB2 H 1.866 0.03 2 152 . 21 LYS CG C 25.265 0.05 1 153 . 21 LYS HG3 H 1.514 0.03 2 154 . 21 LYS HG2 H 1.451 0.03 2 155 . 21 LYS CD C 29.266 0.05 1 156 . 21 LYS HD3 H 1.697 0.03 1 157 . 21 LYS HD2 H 1.697 0.03 1 158 . 21 LYS CE C 42.209 0.05 1 159 . 21 LYS HE3 H 2.944 0.03 1 160 . 21 LYS HE2 H 2.944 0.03 1 161 . 21 LYS C C 178.080 0.05 1 162 . 22 GLN N N 117.535 0.05 1 163 . 22 GLN H H 8.266 0.03 1 164 . 22 GLN CA C 58.937 0.05 1 165 . 22 GLN HA H 4.064 0.03 1 166 . 22 GLN CB C 28.337 0.05 1 167 . 22 GLN HB3 H 2.098 0.03 1 168 . 22 GLN HB2 H 2.098 0.03 1 169 . 22 GLN CG C 33.995 0.05 1 170 . 22 GLN HG3 H 2.584 0.03 2 171 . 22 GLN HG2 H 2.393 0.03 2 172 . 22 GLN NE2 N 111.435 0.05 1 173 . 22 GLN HE21 H 7.561 0.03 2 174 . 22 GLN HE22 H 6.732 0.03 2 175 . 22 GLN C C 178.638 0.05 1 176 . 23 ALA N N 116.771 0.05 1 177 . 23 ALA H H 7.795 0.03 1 178 . 23 ALA CA C 53.410 0.05 1 179 . 23 ALA HA H 4.186 0.03 1 180 . 23 ALA CB C 19.330 0.05 1 181 . 23 ALA HB H 1.350 0.03 1 182 . 23 ALA C C 177.340 0.05 1 183 . 24 SER N N 108.716 0.05 1 184 . 24 SER H H 7.526 0.03 1 185 . 24 SER CA C 58.721 0.05 1 186 . 24 SER HA H 4.282 0.03 1 187 . 24 SER CB C 65.144 0.05 1 188 . 24 SER HB3 H 3.909 0.03 2 189 . 24 SER HB2 H 3.447 0.03 2 190 . 24 SER C C 174.666 0.05 1 191 . 25 ASP N N 126.064 0.05 1 192 . 25 ASP H H 7.554 0.03 1 193 . 25 ASP CA C 56.590 0.05 1 194 . 25 ASP HA H 4.547 0.03 1 195 . 25 ASP CB C 41.478 0.05 1 196 . 25 ASP HB3 H 2.915 0.03 2 197 . 25 ASP HB2 H 2.630 0.03 2 198 . 25 ASP C C 177.337 0.05 1 199 . 26 GLY N N 114.237 0.05 1 200 . 26 GLY H H 8.848 0.03 1 201 . 26 GLY CA C 45.882 0.05 1 202 . 26 GLY HA3 H 4.149 0.03 2 203 . 26 GLY HA2 H 3.747 0.03 2 204 . 26 GLY C C 173.769 0.05 1 205 . 27 LEU N N 119.878 0.05 1 206 . 27 LEU H H 7.546 0.03 1 207 . 27 LEU CA C 54.535 0.05 1 208 . 27 LEU HA H 4.529 0.03 1 209 . 27 LEU CB C 43.096 0.05 1 210 . 27 LEU HB3 H 1.728 0.03 2 211 . 27 LEU HB2 H 1.325 0.03 2 212 . 27 LEU CG C 26.812 0.05 1 213 . 27 LEU HG H 1.284 0.03 1 214 . 27 LEU CD1 C 25.138 0.05 2 215 . 27 LEU HD1 H 0.277 0.03 2 216 . 27 LEU CD2 C 23.020 0.05 2 217 . 27 LEU HD2 H 0.405 0.03 2 218 . 27 LEU C C 176.508 0.05 1 219 . 28 LEU N N 122.217 0.05 1 220 . 28 LEU H H 8.699 0.03 1 221 . 28 LEU CA C 53.156 0.05 1 222 . 28 LEU HA H 4.747 0.03 1 223 . 28 LEU CB C 44.119 0.05 1 224 . 28 LEU HB3 H 1.525 0.03 2 225 . 28 LEU HB2 H 1.725 0.03 2 226 . 28 LEU CG C 26.858 0.05 1 227 . 28 LEU HG H 0.997 0.03 1 228 . 28 LEU CD1 C 25.493 0.05 2 229 . 28 LEU HD1 H 0.810 0.03 2 230 . 28 LEU CD2 C 23.460 0.05 2 231 . 28 LEU HD2 H 0.660 0.03 2 232 . 28 LEU C C 175.466 0.05 1 233 . 29 PHE N N 124.972 0.05 1 234 . 29 PHE H H 9.474 0.03 1 235 . 29 PHE CA C 59.164 0.05 1 236 . 29 PHE HA H 4.580 0.03 1 237 . 29 PHE CB C 40.308 0.05 1 238 . 29 PHE HB3 H 2.973 0.03 1 239 . 29 PHE HB2 H 2.944 0.03 1 240 . 29 PHE CD1 C 133.812 0.05 1 241 . 29 PHE HD1 H 7.197 0.03 1 242 . 29 PHE CE1 C 131.061 0.05 1 243 . 29 PHE HE1 H 6.753 0.03 1 244 . 29 PHE CE2 C 131.061 0.05 1 245 . 29 PHE HE2 H 6.753 0.03 1 246 . 29 PHE CD2 C 133.812 0.05 1 247 . 29 PHE HD2 H 7.197 0.03 1 248 . 29 PHE C C 176.223 0.05 1 249 . 30 MET N N 130.473 0.05 1 250 . 30 MET H H 8.388 0.03 1 251 . 30 MET CA C 55.314 0.05 1 252 . 30 MET HA H 4.706 0.03 1 253 . 30 MET CB C 32.618 0.05 1 254 . 30 MET HB3 H 1.954 0.03 2 255 . 30 MET HB2 H 1.846 0.03 2 256 . 30 MET CG C 31.986 0.05 1 257 . 30 MET HG3 H 2.530 0.03 1 258 . 30 MET HG2 H 2.530 0.03 1 259 . 30 MET CE C 17.131 0.05 1 260 . 30 MET HE H 2.042 0.03 1 261 . 30 MET C C 174.266 0.05 1 262 . 31 SER N N 123.699 0.05 1 263 . 31 SER H H 8.827 0.03 1 264 . 31 SER CA C 57.715 0.05 1 265 . 31 SER HA H 4.427 0.03 1 266 . 31 SER CB C 62.932 0.05 1 267 . 31 SER HB3 H 4.119 0.03 2 268 . 31 SER HB2 H 4.015 0.03 2 269 . 31 SER C C 175.031 0.05 1 270 . 32 GLU N N 124.147 0.05 1 271 . 32 GLU H H 8.445 0.03 1 272 . 32 GLU CA C 58.724 0.05 1 273 . 32 GLU HA H 4.460 0.03 1 274 . 32 GLU CB C 29.103 0.05 1 275 . 32 GLU HB3 H 2.197 0.03 2 276 . 32 GLU HB2 H 1.798 0.03 2 277 . 32 GLU CG C 36.980 0.05 1 278 . 32 GLU HG3 H 2.416 0.03 2 279 . 32 GLU HG2 H 2.389 0.03 2 280 . 32 GLU C C 176.820 0.05 1 281 . 33 SER N N 112.710 0.05 1 282 . 33 SER H H 7.834 0.03 1 283 . 33 SER CA C 56.151 0.05 1 284 . 33 SER HA H 4.577 0.03 1 285 . 33 SER CB C 65.562 0.05 1 286 . 33 SER HB3 H 3.708 0.03 1 287 . 33 SER HB2 H 3.708 0.03 1 288 . 33 SER C C 172.423 0.05 1 289 . 34 GLU N N 119.367 0.05 1 290 . 34 GLU H H 8.104 0.03 1 291 . 34 GLU CA C 55.278 0.05 1 292 . 34 GLU HA H 5.169 0.03 1 293 . 34 GLU CB C 32.575 0.05 1 294 . 34 GLU HB3 H 1.780 0.03 1 295 . 34 GLU HB2 H 1.780 0.03 1 296 . 34 GLU CG C 36.277 0.05 1 297 . 34 GLU HG3 H 2.073 0.03 1 298 . 34 GLU HG2 H 2.073 0.03 1 299 . 34 GLU C C 177.851 0.05 1 300 . 35 TYR N N 121.024 0.05 1 301 . 35 TYR H H 8.005 0.03 1 302 . 35 TYR CA C 56.228 0.05 1 303 . 35 TYR HA H 4.968 0.03 1 304 . 35 TYR CB C 42.721 0.05 1 305 . 35 TYR HB3 H 2.932 0.03 2 306 . 35 TYR HB2 H 3.142 0.03 2 307 . 35 TYR CD1 C 133.812 0.05 1 308 . 35 TYR HD1 H 7.220 0.03 1 309 . 35 TYR CE1 C 118.288 0.05 1 310 . 35 TYR HE1 H 6.691 0.03 1 311 . 35 TYR CE2 C 118.288 0.05 1 312 . 35 TYR HE2 H 6.691 0.03 1 313 . 35 TYR CD2 C 133.812 0.05 1 314 . 35 TYR HD2 H 7.220 0.03 1 315 . 36 PRO CA C 61.961 0.05 1 316 . 36 PRO HA H 5.244 0.03 1 317 . 36 PRO CB C 33.554 0.05 1 318 . 36 PRO HB3 H 2.306 0.03 1 319 . 36 PRO HB2 H 2.306 0.03 1 320 . 36 PRO CG C 26.469 0.05 1 321 . 36 PRO HG3 H 2.136 0.03 2 322 . 36 PRO HG2 H 1.903 0.03 2 323 . 36 PRO CD C 50.050 0.05 1 324 . 36 PRO HD3 H 3.708 0.03 1 325 . 36 PRO HD2 H 3.708 0.03 1 326 . 36 PRO C C 177.045 0.05 1 327 . 37 PHE N N 118.700 0.05 1 328 . 37 PHE H H 9.386 0.03 1 329 . 37 PHE CA C 57.251 0.05 1 330 . 37 PHE HA H 5.871 0.03 1 331 . 37 PHE CB C 42.162 0.05 1 332 . 37 PHE HB3 H 2.943 0.03 2 333 . 37 PHE HB2 H 2.980 0.03 2 334 . 37 PHE CD1 C 133.614 0.05 1 335 . 37 PHE HD1 H 7.663 0.03 1 336 . 37 PHE CE1 C 130.145 0.05 1 337 . 37 PHE HE1 H 7.147 0.03 1 338 . 37 PHE CE2 C 130.145 0.05 1 339 . 37 PHE HE2 H 7.147 0.03 1 340 . 37 PHE CD2 C 133.614 0.05 1 341 . 37 PHE HD2 H 7.663 0.03 1 342 . 37 PHE C C 176.844 0.05 1 343 . 38 GLU N N 121.522 0.05 1 344 . 38 GLU H H 9.209 0.03 1 345 . 38 GLU CA C 54.785 0.05 1 346 . 38 GLU HA H 4.896 0.03 1 347 . 38 GLU CB C 32.581 0.05 1 348 . 38 GLU HB3 H 2.186 0.03 2 349 . 38 GLU HB2 H 1.999 0.03 2 350 . 38 GLU CG C 36.519 0.05 1 351 . 38 GLU HG3 H 2.329 0.03 1 352 . 38 GLU HG2 H 2.329 0.03 1 353 . 38 GLU C C 175.479 0.05 1 354 . 39 VAL N N 119.928 0.05 1 355 . 39 VAL H H 8.672 0.03 1 356 . 39 VAL CA C 61.114 0.05 1 357 . 39 VAL HA H 4.920 0.03 1 358 . 39 VAL CB C 33.243 0.05 1 359 . 39 VAL HB H 1.970 0.03 1 360 . 39 VAL CG2 C 22.377 0.05 2 361 . 39 VAL HG2 H 0.911 0.03 2 362 . 39 VAL CG1 C 20.613 0.05 2 363 . 39 VAL HG1 H 0.828 0.03 2 364 . 39 VAL C C 174.299 0.05 1 365 . 40 PHE N N 121.894 0.05 1 366 . 40 PHE H H 8.192 0.03 1 367 . 40 PHE CA C 56.368 0.05 1 368 . 40 PHE HA H 5.082 0.03 1 369 . 40 PHE CB C 42.839 0.05 1 370 . 40 PHE HB3 H 2.920 0.03 1 371 . 40 PHE HB2 H 2.920 0.03 1 372 . 40 PHE CD1 C 131.630 0.05 1 373 . 40 PHE HD1 H 6.062 0.03 1 374 . 40 PHE CE1 C 128.917 0.05 1 375 . 40 PHE HE1 H 5.949 0.03 1 376 . 40 PHE CE2 C 128.917 0.05 1 377 . 40 PHE HE2 H 5.949 0.03 1 378 . 40 PHE CD2 C 131.630 0.05 1 379 . 40 PHE HD2 H 6.062 0.03 1 380 . 40 PHE C C 170.957 0.05 1 381 . 41 LEU N N 119.612 0.05 1 382 . 41 LEU H H 8.151 0.03 1 383 . 41 LEU CA C 54.798 0.05 1 384 . 41 LEU HA H 4.431 0.03 1 385 . 41 LEU CB C 46.076 0.05 1 386 . 41 LEU HB3 H 1.788 0.03 2 387 . 41 LEU HB2 H 1.550 0.03 2 388 . 41 LEU CG C 28.143 0.05 1 389 . 41 LEU HG H 1.772 0.03 1 390 . 41 LEU CD1 C 25.960 0.05 2 391 . 41 LEU HD1 H 0.884 0.03 2 392 . 41 LEU CD2 C 23.942 0.05 2 393 . 41 LEU HD2 H 0.811 0.03 2 394 . 41 LEU C C 175.304 0.05 1 395 . 42 TRP N N 128.685 0.05 1 396 . 42 TRP H H 8.897 0.03 1 397 . 42 TRP CA C 52.910 0.05 1 398 . 42 TRP HA H 5.504 0.03 1 399 . 42 TRP CB C 27.786 0.05 1 400 . 42 TRP HB3 H 3.375 0.03 2 401 . 42 TRP HB2 H 2.979 0.03 2 402 . 42 TRP CD1 C 123.628 0.05 4 403 . 42 TRP HD1 H 7.159 0.03 1 404 . 42 TRP NE1 N 129.586 0.05 1 405 . 42 TRP HE1 H 9.820 0.03 1 406 . 42 TRP CZ2 C 114.837 0.05 4 407 . 42 TRP HZ2 H 6.164 0.03 4 408 . 42 TRP CZ3 C 122.814 0.05 4 409 . 42 TRP HZ3 H 6.153 0.03 4 410 . 42 TRP CE3 C 117.508 0.05 4 411 . 42 TRP C C 176.609 0.05 1 412 . 43 GLU N N 127.130 0.05 1 413 . 43 GLU H H 9.098 0.03 1 414 . 43 GLU CA C 58.656 0.05 1 415 . 43 GLU HA H 4.068 0.03 1 416 . 43 GLU CB C 29.868 0.05 1 417 . 43 GLU HB3 H 2.047 0.03 1 418 . 43 GLU HB2 H 2.047 0.03 1 419 . 43 GLU CG C 36.971 0.05 1 420 . 43 GLU HG3 H 2.346 0.03 2 421 . 43 GLU HG2 H 2.241 0.03 2 422 . 43 GLU C C 177.151 0.05 1 423 . 44 GLY N N 109.666 0.05 1 424 . 44 GLY H H 8.915 0.03 1 425 . 44 GLY CA C 45.565 0.05 1 426 . 44 GLY HA3 H 4.001 0.03 1 427 . 44 GLY HA2 H 4.001 0.03 1 428 . 44 GLY C C 173.914 0.05 1 429 . 45 SER N N 114.558 0.05 1 430 . 45 SER H H 7.483 0.03 1 431 . 45 SER CA C 58.019 0.05 1 432 . 45 SER HA H 4.671 0.03 1 433 . 45 SER CB C 65.902 0.05 1 434 . 45 SER HB3 H 3.858 0.03 2 435 . 45 SER HB2 H 3.938 0.03 2 436 . 45 SER C C 171.945 0.05 1 437 . 46 ALA N N 124.847 0.05 1 438 . 46 ALA H H 8.304 0.03 1 439 . 46 ALA CA C 50.161 0.05 1 440 . 46 ALA HA H 5.128 0.03 1 441 . 46 ALA CB C 20.727 0.05 1 442 . 46 ALA HB H 1.441 0.03 1 443 . 48 PRO CA C 61.499 0.05 1 444 . 48 PRO HA H 4.555 0.03 1 445 . 48 PRO CB C 34.797 0.05 1 446 . 48 PRO HB3 H 2.440 0.03 2 447 . 48 PRO HB2 H 2.063 0.03 2 448 . 48 PRO CG C 24.632 0.05 1 449 . 48 PRO HG3 H 1.936 0.03 2 450 . 48 PRO HG2 H 1.841 0.03 2 451 . 48 PRO CD C 50.797 0.05 1 452 . 48 PRO HD3 H 3.648 0.03 2 453 . 48 PRO HD2 H 3.482 0.03 2 454 . 48 PRO C C 175.595 0.05 1 455 . 49 VAL N N 120.956 0.05 1 456 . 49 VAL H H 8.925 0.03 1 457 . 49 VAL CA C 64.812 0.05 1 458 . 49 VAL HA H 3.668 0.03 1 459 . 49 VAL CB C 31.362 0.05 1 460 . 49 VAL HB H 2.121 0.03 1 461 . 49 VAL CG2 C 23.665 0.05 2 462 . 49 VAL HG2 H 1.029 0.03 2 463 . 49 VAL CG1 C 22.243 0.05 2 464 . 49 VAL HG1 H 0.734 0.03 2 465 . 49 VAL C C 174.709 0.05 1 466 . 50 THR N N 116.415 0.05 1 467 . 50 THR H H 6.674 0.03 1 468 . 50 THR CA C 58.720 0.05 1 469 . 50 THR HA H 4.779 0.03 1 470 . 50 THR CB C 72.412 0.05 1 471 . 50 THR HB H 4.616 0.03 1 472 . 50 THR CG2 C 20.330 0.05 1 473 . 50 THR HG2 H 1.170 0.03 1 474 . 52 GLU CA C 58.503 0.05 1 475 . 52 GLU HA H 3.794 0.03 1 476 . 52 GLU CB C 30.450 0.05 1 477 . 52 GLU HB3 H 2.625 0.03 1 478 . 52 GLU HB2 H 2.625 0.03 1 479 . 52 GLU CG C 30.450 0.05 1 480 . 52 GLU HG3 H 2.742 0.03 1 481 . 52 GLU HG2 H 2.742 0.03 1 482 . 52 GLU C C 176.116 0.05 1 483 . 53 ILE N N 116.815 0.05 1 484 . 53 ILE H H 8.356 0.03 1 485 . 53 ILE CA C 60.500 0.05 1 486 . 53 ILE HA H 3.659 0.03 1 487 . 53 ILE CB C 38.313 0.05 1 488 . 53 ILE HB H 1.808 0.03 1 489 . 53 ILE CG1 C 29.244 0.05 1 490 . 53 ILE HG13 H 1.257 0.03 2 491 . 53 ILE HG12 H 1.233 0.03 2 492 . 53 ILE CD1 C 13.667 0.05 1 493 . 53 ILE HD1 H 0.995 0.03 1 494 . 53 ILE CG2 C 17.219 0.05 1 495 . 53 ILE HG2 H 0.901 0.03 1 496 . 53 ILE C C 177.005 0.05 1 497 . 54 VAL N N 119.512 0.05 1 498 . 54 VAL H H 7.390 0.03 1 499 . 54 VAL CA C 66.761 0.05 1 500 . 54 VAL HA H 3.043 0.03 1 501 . 54 VAL CB C 31.255 0.05 1 502 . 54 VAL HB H 1.721 0.03 1 503 . 54 VAL CG2 C 22.624 0.05 2 504 . 54 VAL HG2 H 0.427 0.03 2 505 . 54 VAL CG1 C 21.604 0.05 2 506 . 54 VAL HG1 H 0.431 0.03 2 507 . 54 VAL C C 179.122 0.05 1 508 . 55 LEU N N 120.065 0.05 1 509 . 55 LEU H H 8.190 0.03 1 510 . 55 LEU CA C 58.743 0.05 1 511 . 55 LEU HA H 3.610 0.03 1 512 . 55 LEU CB C 40.125 0.05 1 513 . 55 LEU HB3 H 1.350 0.03 2 514 . 55 LEU HB2 H 1.588 0.03 2 515 . 55 LEU CG C 26.454 0.05 1 516 . 55 LEU HG H 1.514 0.03 1 517 . 55 LEU CD1 C 22.527 0.05 2 518 . 55 LEU HD1 H 0.594 0.03 2 519 . 55 LEU CD2 C 24.994 0.05 2 520 . 55 LEU HD2 H 0.557 0.03 2 521 . 55 LEU C C 178.706 0.05 1 522 . 56 GLN N N 117.664 0.05 1 523 . 56 GLN H H 7.653 0.03 1 524 . 56 GLN CA C 58.724 0.05 1 525 . 56 GLN HA H 3.854 0.03 1 526 . 56 GLN CB C 28.636 0.05 1 527 . 56 GLN HB3 H 2.000 0.03 2 528 . 56 GLN HB2 H 1.922 0.03 2 529 . 56 GLN CG C 33.603 0.05 1 530 . 56 GLN HG3 H 2.307 0.03 2 531 . 56 GLN HG2 H 2.172 0.03 2 532 . 56 GLN NE2 N 110.890 0.05 1 533 . 56 GLN HE21 H 7.272 0.03 2 534 . 56 GLN HE22 H 6.585 0.03 2 535 . 56 GLN C C 179.010 0.05 1 536 . 57 GLN N N 114.899 0.05 1 537 . 57 GLN H H 7.813 0.03 1 538 . 57 GLN CA C 56.566 0.05 1 539 . 57 GLN HA H 5.610 0.03 1 540 . 57 GLN CB C 26.927 0.05 1 541 . 57 GLN HB3 H 0.279 0.03 1 542 . 57 GLN HB2 H 0.279 0.03 1 543 . 57 GLN CG C 32.819 0.05 1 544 . 57 GLN HG3 H 1.696 0.03 2 545 . 57 GLN HG2 H 0.971 0.03 2 546 . 57 GLN NE2 N 109.577 0.05 1 547 . 57 GLN HE21 H 6.524 0.03 2 548 . 57 GLN C C 177.223 0.05 1 549 . 58 THR N N 105.547 0.05 1 550 . 58 THR H H 7.285 0.03 1 551 . 58 THR CA C 62.061 0.05 1 552 . 58 THR HA H 4.216 0.03 1 553 . 58 THR CB C 70.797 0.05 1 554 . 58 THR HB H 4.163 0.03 1 555 . 58 THR CG2 C 20.897 0.05 1 556 . 58 THR HG2 H 0.502 0.03 1 557 . 58 THR C C 175.935 0.05 1 558 . 59 GLY N N 109.994 0.05 1 559 . 59 GLY H H 7.619 0.03 1 560 . 59 GLY CA C 46.189 0.05 1 561 . 59 GLY HA3 H 3.916 0.03 2 562 . 59 GLY HA2 H 3.751 0.03 2 563 . 59 GLY C C 174.637 0.05 1 564 . 60 HIS N N 117.703 0.05 1 565 . 60 HIS H H 7.589 0.03 1 566 . 60 HIS CA C 57.019 0.05 1 567 . 60 HIS HA H 4.490 0.03 1 568 . 60 HIS CB C 32.013 0.05 1 569 . 60 HIS HB3 H 3.127 0.03 2 570 . 60 HIS HB2 H 2.666 0.03 2 571 . 60 HIS C C 174.361 0.05 1 572 . 61 GLY N N 106.908 0.05 1 573 . 61 GLY H H 8.566 0.03 1 574 . 61 GLY CA C 44.677 0.05 1 575 . 61 GLY HA3 H 4.144 0.03 2 576 . 61 GLY HA2 H 3.911 0.03 2 577 . 61 GLY C C 174.619 0.05 1 578 . 62 GLN N N 118.048 0.05 1 579 . 62 GLN H H 8.482 0.03 1 580 . 62 GLN CA C 57.975 0.05 1 581 . 62 GLN HA H 3.964 0.03 1 582 . 62 GLN CB C 28.636 0.05 1 583 . 62 GLN HB3 H 2.052 0.03 2 584 . 62 GLN HB2 H 2.000 0.03 2 585 . 62 GLN CG C 33.670 0.05 1 586 . 62 GLN HG3 H 2.349 0.03 1 587 . 62 GLN HG2 H 2.349 0.03 1 588 . 62 GLN NE2 N 112.214 0.05 1 589 . 62 GLN HE21 H 7.573 0.03 2 590 . 62 GLN HE22 H 6.750 0.03 2 591 . 62 GLN C C 175.760 0.05 1 592 . 63 ASP N N 115.917 0.05 1 593 . 63 ASP H H 8.566 0.03 1 594 . 63 ASP CA C 53.487 0.05 1 595 . 63 ASP HA H 4.609 0.03 1 596 . 63 ASP CB C 40.370 0.05 1 597 . 63 ASP HB3 H 2.719 0.03 1 598 . 63 ASP HB2 H 2.719 0.03 1 599 . 63 ASP C C 175.835 0.05 1 600 . 64 ALA N N 124.974 0.05 1 601 . 64 ALA H H 7.339 0.03 1 602 . 64 ALA CA C 50.789 0.05 1 603 . 64 ALA HA H 4.608 0.03 1 604 . 64 ALA CB C 18.240 0.05 1 605 . 64 ALA HB H 1.449 0.03 1 606 . 65 PRO CA C 63.390 0.05 1 607 . 65 PRO HA H 4.462 0.03 1 608 . 65 PRO CB C 31.883 0.05 1 609 . 65 PRO HB3 H 2.274 0.03 1 610 . 65 PRO HB2 H 2.274 0.03 1 611 . 65 PRO CG C 27.986 0.05 1 612 . 65 PRO HG3 H 2.022 0.03 2 613 . 65 PRO HG2 H 1.971 0.03 2 614 . 65 PRO CD C 50.797 0.05 1 615 . 65 PRO HD3 H 4.084 0.03 2 616 . 65 PRO HD2 H 3.482 0.03 2 617 . 65 PRO C C 175.367 0.05 1 618 . 66 PHE N N 120.131 0.05 1 619 . 66 PHE H H 8.062 0.03 1 620 . 66 PHE CA C 56.138 0.05 1 621 . 66 PHE HA H 5.616 0.03 1 622 . 66 PHE CB C 43.058 0.05 1 623 . 66 PHE HB3 H 2.930 0.03 2 624 . 66 PHE HB2 H 2.771 0.03 2 625 . 66 PHE CD1 C 131.764 0.05 1 626 . 66 PHE HD1 H 6.996 0.03 1 627 . 66 PHE CE1 C 131.000 0.05 1 628 . 66 PHE HE1 H 7.065 0.03 1 629 . 66 PHE CE2 C 131.000 0.05 1 630 . 66 PHE HE2 H 7.065 0.03 1 631 . 66 PHE CD2 C 131.764 0.05 1 632 . 66 PHE HD2 H 6.996 0.03 1 633 . 66 PHE C C 173.569 0.05 1 634 . 67 LYS N N 123.323 0.05 1 635 . 67 LYS H H 8.362 0.03 1 636 . 67 LYS CA C 55.007 0.05 1 637 . 67 LYS HA H 4.392 0.03 1 638 . 67 LYS CB C 37.230 0.05 1 639 . 67 LYS HB3 H 1.636 0.03 1 640 . 67 LYS HB2 H 1.636 0.03 1 641 . 67 LYS CG C 24.931 0.05 1 642 . 67 LYS HG3 H 1.299 0.03 1 643 . 67 LYS HG2 H 1.299 0.03 1 644 . 67 LYS CD C 29.133 0.05 1 645 . 67 LYS CE C 42.151 0.05 1 646 . 67 LYS HE3 H 2.927 0.03 1 647 . 67 LYS HE2 H 2.927 0.03 1 648 . 67 LYS C C 173.422 0.05 1 649 . 68 VAL N N 124.597 0.05 1 650 . 68 VAL H H 8.241 0.03 1 651 . 68 VAL CA C 60.808 0.05 1 652 . 68 VAL HA H 4.737 0.03 1 653 . 68 VAL CB C 32.864 0.05 1 654 . 68 VAL HB H 1.686 0.03 1 655 . 68 VAL CG2 C 20.827 0.05 2 656 . 68 VAL HG2 H 0.579 0.03 2 657 . 68 VAL CG1 C 21.270 0.05 2 658 . 68 VAL HG1 H 0.463 0.03 2 659 . 68 VAL C C 176.021 0.05 1 660 . 69 VAL N N 124.456 0.05 1 661 . 69 VAL H H 9.219 0.03 1 662 . 69 VAL CA C 59.482 0.05 1 663 . 69 VAL HA H 4.597 0.03 1 664 . 69 VAL CB C 35.730 0.05 1 665 . 69 VAL HB H 1.990 0.03 1 666 . 69 VAL CG2 C 21.724 0.05 2 667 . 69 VAL HG2 H 0.970 0.03 2 668 . 69 VAL CG1 C 20.030 0.05 2 669 . 69 VAL HG1 H 0.784 0.03 2 670 . 69 VAL C C 173.613 0.05 1 671 . 70 ASP N N 121.722 0.05 1 672 . 70 ASP H H 8.188 0.03 1 673 . 70 ASP CA C 53.717 0.05 1 674 . 70 ASP HA H 4.890 0.03 1 675 . 70 ASP CB C 42.839 0.05 1 676 . 70 ASP HB3 H 2.920 0.03 2 677 . 70 ASP HB2 H 2.692 0.03 2 678 . 70 ASP C C 177.034 0.05 1 679 . 71 ILE N N 121.132 0.05 1 680 . 71 ILE H H 9.085 0.03 1 681 . 71 ILE CA C 64.693 0.05 1 682 . 71 ILE HA H 4.081 0.03 1 683 . 71 ILE CB C 38.983 0.05 1 684 . 71 ILE HB H 1.682 0.03 1 685 . 71 ILE CG1 C 28.985 0.05 1 686 . 71 ILE HG13 H 1.547 0.03 2 687 . 71 ILE HG12 H 1.368 0.03 2 688 . 71 ILE CD1 C 15.843 0.05 1 689 . 71 ILE HD1 H 0.814 0.03 1 690 . 71 ILE CG2 C 17.110 0.05 1 691 . 71 ILE HG2 H 1.025 0.03 1 692 . 71 ILE C C 175.691 0.05 1 693 . 72 ASP N N 122.090 0.05 1 694 . 72 ASP H H 7.875 0.03 1 695 . 72 ASP CA C 58.199 0.05 1 696 . 72 ASP HA H 4.465 0.03 1 697 . 72 ASP CB C 40.379 0.05 1 698 . 72 ASP HB3 H 2.694 0.03 2 699 . 72 ASP HB2 H 2.606 0.03 2 700 . 72 ASP C C 179.455 0.05 1 701 . 73 SER N N 116.543 0.05 1 702 . 73 SER H H 8.480 0.03 1 703 . 73 SER CA C 61.689 0.05 1 704 . 73 SER HA H 4.246 0.03 1 705 . 73 SER CB C 62.297 0.05 1 706 . 73 SER HB3 H 4.017 0.03 2 707 . 73 SER HB2 H 3.977 0.03 2 708 . 73 SER C C 177.896 0.05 1 709 . 74 PHE N N 122.862 0.05 1 710 . 74 PHE H H 8.190 0.03 1 711 . 74 PHE CA C 61.689 0.05 1 712 . 74 PHE HA H 4.246 0.03 1 713 . 74 PHE CB C 40.036 0.05 1 714 . 74 PHE HB3 H 3.029 0.03 2 715 . 74 PHE HB2 H 2.846 0.03 2 716 . 74 PHE CD1 C 131.351 0.05 1 717 . 74 PHE HD1 H 6.534 0.03 1 718 . 74 PHE CE1 C 130.332 0.05 1 719 . 74 PHE HE1 H 6.363 0.03 1 720 . 74 PHE CE2 C 130.332 0.05 1 721 . 74 PHE HE2 H 6.363 0.03 1 722 . 74 PHE CD2 C 131.351 0.05 1 723 . 74 PHE HD2 H 6.534 0.03 1 724 . 74 PHE C C 176.897 0.05 1 725 . 75 PHE N N 112.649 0.05 1 726 . 75 PHE H H 7.758 0.03 1 727 . 75 PHE CA C 60.192 0.05 1 728 . 75 PHE HA H 4.359 0.03 1 729 . 75 PHE CB C 40.044 0.05 1 730 . 75 PHE HB3 H 3.538 0.03 2 731 . 75 PHE HB2 H 3.082 0.03 2 732 . 75 PHE CD1 C 130.393 0.05 1 733 . 75 PHE HD1 H 7.297 0.03 1 734 . 75 PHE CE1 C 130.393 0.05 1 735 . 75 PHE HE1 H 7.297 0.03 1 736 . 75 PHE CE2 C 130.393 0.05 1 737 . 75 PHE HE2 H 7.297 0.03 1 738 . 75 PHE CD2 C 130.393 0.05 1 739 . 75 PHE HD2 H 7.297 0.03 1 740 . 75 PHE C C 176.381 0.05 1 741 . 76 SER N N 116.512 0.05 1 742 . 76 SER H H 7.482 0.03 1 743 . 76 SER CA C 62.535 0.05 1 744 . 76 SER HA H 4.101 0.03 1 745 . 76 SER CB C 68.178 0.05 1 746 . 76 SER HB3 H 3.952 0.03 2 747 . 76 SER HB2 H 4.005 0.03 2 748 . 76 SER C C 176.449 0.05 1 749 . 77 ARG N N 121.820 0.05 1 750 . 77 ARG H H 8.290 0.03 1 751 . 77 ARG CA C 59.100 0.05 1 752 . 77 ARG HA H 4.108 0.03 1 753 . 77 ARG CB C 29.333 0.05 1 754 . 77 ARG HB3 H 1.801 0.03 1 755 . 77 ARG HB2 H 1.801 0.03 1 756 . 77 ARG CG C 26.916 0.05 1 757 . 77 ARG HG3 H 1.556 0.03 2 758 . 77 ARG HG2 H 1.607 0.03 2 759 . 77 ARG CD C 43.420 0.05 1 760 . 77 ARG HD3 H 3.099 0.03 1 761 . 77 ARG HD2 H 3.099 0.03 1 762 . 77 ARG C C 174.923 0.05 1 763 . 78 ALA N N 121.202 0.05 1 764 . 78 ALA H H 7.999 0.03 1 765 . 78 ALA CA C 53.173 0.05 1 766 . 78 ALA HA H 4.005 0.03 1 767 . 78 ALA CB C 18.284 0.05 1 768 . 78 ALA HB H 0.660 0.03 1 769 . 78 ALA C C 177.646 0.05 1 770 . 79 THR N N 131.316 0.05 1 771 . 79 THR H H 7.659 0.03 1 772 . 79 THR CA C 61.413 0.05 1 773 . 79 THR HA H 4.683 0.03 1 774 . 79 THR CB C 69.534 0.05 1 775 . 79 THR HB H 4.464 0.03 1 776 . 79 THR CG2 C 21.975 0.05 1 777 . 79 THR HG2 H 1.282 0.03 1 778 . 79 THR C C 174.014 0.05 1 779 . 80 THR N N 119.623 0.05 1 780 . 80 THR H H 7.252 0.03 1 781 . 80 THR CA C 59.956 0.05 1 782 . 80 THR CB C 70.683 0.05 1 783 . 81 PRO CA C 62.467 0.05 1 784 . 81 PRO HA H 4.352 0.03 1 785 . 81 PRO CB C 32.274 0.05 1 786 . 81 PRO HB3 H 2.275 0.03 1 787 . 81 PRO HB2 H 2.275 0.03 1 788 . 81 PRO CG C 26.901 0.05 1 789 . 81 PRO HG3 H 1.949 0.03 2 790 . 81 PRO HG2 H 1.794 0.03 2 791 . 81 PRO CD C 51.097 0.05 1 792 . 81 PRO HD3 H 3.781 0.03 2 793 . 81 PRO HD2 H 3.904 0.03 2 794 . 81 PRO C C 174.966 0.05 1 795 . 82 GLN N N 114.457 0.05 1 796 . 82 GLN H H 5.181 0.03 1 797 . 82 GLN CA C 52.798 0.05 1 798 . 82 GLN HA H 4.191 0.03 1 799 . 82 GLN CB C 29.007 0.05 1 800 . 82 GLN HB3 H 0.696 0.03 2 801 . 82 GLN HB2 H -0.467 0.03 2 802 . 82 GLN CG C 32.633 0.05 1 803 . 82 GLN HG3 H 1.719 0.03 2 804 . 82 GLN HG2 H 1.793 0.03 2 805 . 82 GLN NE2 N 111.344 0.05 1 806 . 82 GLN HE21 H 7.184 0.03 2 807 . 82 GLN HE22 H 6.738 0.03 2 808 . 82 GLN C C 177.436 0.05 1 809 . 83 ASP N N 121.179 0.05 1 810 . 83 ASP H H 8.816 0.03 1 811 . 83 ASP CA C 56.817 0.05 1 812 . 83 ASP HA H 4.168 0.03 1 813 . 83 ASP CB C 40.497 0.05 1 814 . 83 ASP HB3 H 2.685 0.03 1 815 . 83 ASP HB2 H 2.685 0.03 1 816 . 83 ASP C C 175.932 0.05 1 817 . 84 TRP N N 112.669 0.05 1 818 . 84 TRP H H 6.704 0.03 1 819 . 84 TRP CA C 55.660 0.05 1 820 . 84 TRP HA H 4.746 0.03 1 821 . 84 TRP CB C 28.427 0.05 1 822 . 84 TRP HB3 H 3.615 0.03 2 823 . 84 TRP HB2 H 3.149 0.03 2 824 . 84 TRP CD1 C 123.988 0.05 4 825 . 84 TRP HD1 H 7.385 0.03 1 826 . 84 TRP NE1 N 131.413 0.05 1 827 . 84 TRP HE1 H 10.340 0.03 1 828 . 84 TRP CZ2 C 114.889 0.05 4 829 . 84 TRP HZ2 H 7.528 0.03 4 830 . 84 TRP CZ3 C 120.922 0.05 4 831 . 84 TRP HZ3 H 7.656 0.03 4 832 . 84 TRP C C 176.408 0.05 1 833 . 85 TYR N N 122.132 0.05 1 834 . 85 TYR H H 6.968 0.03 1 835 . 85 TYR CA C 55.989 0.05 1 836 . 85 TYR HA H 4.329 0.03 1 837 . 85 TYR CB C 37.309 0.05 1 838 . 85 TYR HB3 H 3.150 0.03 2 839 . 85 TYR HB2 H 2.947 0.03 2 840 . 85 TYR CD1 C 130.180 0.05 1 841 . 85 TYR HD1 H 6.460 0.03 1 842 . 85 TYR CE1 C 118.882 0.05 1 843 . 85 TYR HE1 H 6.592 0.03 1 844 . 85 TYR CE2 C 118.882 0.05 1 845 . 85 TYR HE2 H 6.592 0.03 1 846 . 85 TYR CD2 C 130.180 0.05 1 847 . 85 TYR HD2 H 6.460 0.03 1 848 . 85 TYR C C 176.512 0.05 1 849 . 86 GLU N N 121.948 0.05 1 850 . 86 GLU H H 8.690 0.03 1 851 . 86 GLU CA C 54.953 0.05 1 852 . 86 GLU HA H 4.660 0.03 1 853 . 86 GLU CB C 30.660 0.05 1 854 . 86 GLU HB3 H 2.145 0.03 2 855 . 86 GLU HB2 H 2.460 0.03 2 856 . 86 GLU CG C 36.812 0.05 1 857 . 86 GLU HG3 H 2.563 0.03 1 858 . 86 GLU HG2 H 2.563 0.03 1 859 . 86 GLU C C 176.788 0.05 1 860 . 87 ASP N N 120.767 0.05 1 861 . 87 ASP H H 8.541 0.03 1 862 . 87 ASP CA C 58.563 0.05 1 863 . 87 ASP HA H 4.376 0.03 1 864 . 87 ASP CB C 40.485 0.05 1 865 . 87 ASP HB3 H 2.705 0.03 1 866 . 87 ASP HB2 H 2.705 0.03 1 867 . 87 ASP C C 179.012 0.05 1 868 . 88 GLU N N 119.111 0.05 1 869 . 88 GLU H H 9.049 0.03 1 870 . 88 GLU CA C 59.957 0.05 1 871 . 88 GLU HA H 4.078 0.03 1 872 . 88 GLU CB C 29.158 0.05 1 873 . 88 GLU HB3 H 1.965 0.03 2 874 . 88 GLU HB2 H 2.052 0.03 2 875 . 88 GLU CG C 36.519 0.05 1 876 . 88 GLU HG3 H 2.329 0.03 1 877 . 88 GLU HG2 H 2.329 0.03 1 878 . 88 GLU C C 179.012 0.05 1 879 . 89 GLU N N 118.772 0.05 1 880 . 89 GLU H H 7.803 0.03 1 881 . 89 GLU CA C 59.813 0.05 1 882 . 89 GLU HA H 3.889 0.03 1 883 . 89 GLU CB C 28.232 0.05 1 884 . 89 GLU HB3 H 0.794 0.03 2 885 . 89 GLU HB2 H 1.706 0.03 2 886 . 89 GLU CG C 37.214 0.05 1 887 . 89 GLU HG3 H 1.951 0.03 1 888 . 89 GLU HG2 H 1.951 0.03 1 889 . 89 GLU C C 179.956 0.05 1 890 . 90 ASN N N 118.449 0.05 1 891 . 90 ASN H H 8.437 0.03 1 892 . 90 ASN CA C 55.906 0.05 1 893 . 90 ASN HA H 4.695 0.03 1 894 . 90 ASN CB C 38.005 0.05 1 895 . 90 ASN HB3 H 2.715 0.03 1 896 . 90 ASN HB2 H 2.715 0.03 1 897 . 90 ASN ND2 N 111.387 0.05 1 898 . 90 ASN HD21 H 7.300 0.03 2 899 . 90 ASN HD22 H 6.652 0.03 2 900 . 90 ASN C C 178.225 0.05 1 901 . 91 ALA N N 125.000 0.05 1 902 . 91 ALA H H 8.267 0.03 1 903 . 91 ALA CA C 55.040 0.05 1 904 . 91 ALA HA H 4.280 0.03 1 905 . 91 ALA CB C 17.849 0.05 1 906 . 91 ALA HB H 1.556 0.03 1 907 . 91 ALA C C 180.393 0.05 1 908 . 92 VAL N N 120.564 0.05 1 909 . 92 VAL H H 7.420 0.03 1 910 . 92 VAL CA C 67.272 0.05 1 911 . 92 VAL HA H 3.682 0.03 1 912 . 92 VAL CB C 31.895 0.05 1 913 . 92 VAL HB H 2.370 0.03 1 914 . 92 VAL CG2 C 22.479 0.05 2 915 . 92 VAL HG2 H 1.351 0.03 2 916 . 92 VAL CG1 C 23.210 0.05 2 917 . 92 VAL HG1 H 1.179 0.03 2 918 . 92 VAL C C 178.224 0.05 1 919 . 93 VAL N N 120.988 0.05 1 920 . 93 VAL H H 7.708 0.03 1 921 . 93 VAL CA C 66.432 0.05 1 922 . 93 VAL HA H 4.158 0.03 1 923 . 93 VAL CB C 31.639 0.05 1 924 . 93 VAL HB H 2.390 0.03 1 925 . 93 VAL CG2 C 23.626 0.05 2 926 . 93 VAL HG2 H 1.181 0.03 2 927 . 93 VAL CG1 C 21.822 0.05 2 928 . 93 VAL HG1 H 0.835 0.03 2 929 . 93 VAL C C 178.533 0.05 1 930 . 94 ALA N N 120.042 0.05 1 931 . 94 ALA H H 7.813 0.03 1 932 . 94 ALA CA C 55.083 0.05 1 933 . 94 ALA HA H 4.212 0.03 1 934 . 94 ALA CB C 17.849 0.05 1 935 . 94 ALA HB H 1.556 0.03 1 936 . 94 ALA C C 181.072 0.05 1 937 . 95 LYS N N 119.591 0.05 1 938 . 95 LYS H H 7.903 0.03 1 939 . 95 LYS CA C 60.137 0.05 1 940 . 95 LYS HA H 4.052 0.03 1 941 . 95 LYS CB C 32.969 0.05 1 942 . 95 LYS HB3 H 2.113 0.03 1 943 . 95 LYS HB2 H 2.113 0.03 1 944 . 95 LYS CG C 26.158 0.05 1 945 . 95 LYS HG3 H 1.809 0.03 2 946 . 95 LYS HG2 H 1.485 0.03 2 947 . 95 LYS CD C 29.435 0.05 1 948 . 95 LYS HD3 H 1.628 0.03 1 949 . 95 LYS HD2 H 1.628 0.03 1 950 . 95 LYS CE C 42.228 0.05 1 951 . 95 LYS HE3 H 2.916 0.03 1 952 . 95 LYS HE2 H 2.916 0.03 1 953 . 95 LYS C C 180.535 0.05 1 954 . 96 PHE N N 121.541 0.05 1 955 . 96 PHE H H 8.724 0.03 1 956 . 96 PHE CA C 63.931 0.05 1 957 . 96 PHE HA H 4.103 0.03 1 958 . 96 PHE CB C 39.382 0.05 1 959 . 96 PHE HB3 H 3.329 0.03 2 960 . 96 PHE HB2 H 2.800 0.03 2 961 . 96 PHE CD1 C 128.457 0.05 1 962 . 96 PHE HD1 H 7.456 0.03 1 963 . 96 PHE CE1 C 131.782 0.05 1 964 . 96 PHE HE1 H 7.608 0.03 1 965 . 96 PHE CE2 C 131.782 0.05 1 966 . 96 PHE HE2 H 7.608 0.03 1 967 . 96 PHE CD2 C 128.457 0.05 1 968 . 96 PHE HD2 H 7.456 0.03 1 969 . 96 PHE C C 178.184 0.05 1 970 . 97 GLN N N 119.419 0.05 1 971 . 97 GLN H H 8.814 0.03 1 972 . 97 GLN CA C 59.556 0.05 1 973 . 97 GLN HA H 3.955 0.03 1 974 . 97 GLN CB C 27.551 0.05 1 975 . 97 GLN HB3 H 2.069 0.03 2 976 . 97 GLN HB2 H 2.393 0.03 2 977 . 97 GLN CG C 34.124 0.05 1 978 . 97 GLN HG3 H 2.710 0.03 2 979 . 97 GLN HG2 H 2.514 0.03 2 980 . 97 GLN NE2 N 110.342 0.05 1 981 . 97 GLN HE21 H 7.511 0.03 2 982 . 97 GLN HE22 H 6.832 0.03 2 983 . 97 GLN C C 179.209 0.05 1 984 . 98 LYS N N 120.464 0.05 1 985 . 98 LYS H H 7.994 0.03 1 986 . 98 LYS CA C 58.565 0.05 1 987 . 98 LYS HA H 4.055 0.03 1 988 . 98 LYS CB C 31.350 0.05 1 989 . 98 LYS HB3 H 1.958 0.03 2 990 . 98 LYS HB2 H 1.915 0.03 2 991 . 98 LYS CG C 24.706 0.05 1 992 . 98 LYS HG3 H 1.472 0.03 1 993 . 98 LYS HG2 H 1.472 0.03 1 994 . 98 LYS CD C 28.466 0.05 1 995 . 98 LYS HD3 H 1.703 0.03 1 996 . 98 LYS HD2 H 1.703 0.03 1 997 . 98 LYS CE C 42.104 0.05 1 998 . 98 LYS HE3 H 2.877 0.03 1 999 . 98 LYS HE2 H 2.877 0.03 1 1000 . 98 LYS C C 177.649 0.05 1 1001 . 99 LEU N N 120.800 0.05 1 1002 . 99 LEU H H 7.886 0.03 1 1003 . 99 LEU CA C 58.239 0.05 1 1004 . 99 LEU HA H 3.750 0.03 1 1005 . 99 LEU CB C 40.440 0.05 1 1006 . 99 LEU HB3 H 1.135 0.03 1 1007 . 99 LEU HB2 H 1.135 0.03 1 1008 . 99 LEU CG C 26.949 0.05 1 1009 . 99 LEU HG H 1.920 0.03 1 1010 . 99 LEU CD1 C 25.794 0.05 2 1011 . 99 LEU HD1 H 0.295 0.03 2 1012 . 99 LEU CD2 C 22.591 0.05 2 1013 . 99 LEU HD2 H 0.504 0.03 2 1014 . 99 LEU C C 177.286 0.05 1 1015 . 100 LEU N N 118.967 0.05 1 1016 . 100 LEU H H 7.891 0.03 1 1017 . 100 LEU CA C 58.154 0.05 1 1018 . 100 LEU HA H 3.550 0.03 1 1019 . 100 LEU CB C 41.443 0.05 1 1020 . 100 LEU HB3 H 1.434 0.03 2 1021 . 100 LEU HB2 H 1.787 0.03 2 1022 . 100 LEU CG C 27.400 0.05 1 1023 . 100 LEU HG H 1.205 0.03 1 1024 . 100 LEU CD1 C 25.193 0.05 2 1025 . 100 LEU HD1 H 0.764 0.03 2 1026 . 100 LEU CD2 C 24.041 0.05 2 1027 . 100 LEU HD2 H 0.619 0.03 2 1028 . 100 LEU C C 177.913 0.05 1 1029 . 101 GLU N N 118.484 0.05 1 1030 . 101 GLU H H 7.650 0.03 1 1031 . 101 GLU CA C 59.556 0.05 1 1032 . 101 GLU HA H 3.955 0.03 1 1033 . 101 GLU CB C 29.423 0.05 1 1034 . 101 GLU HB3 H 2.167 0.03 1 1035 . 101 GLU HB2 H 2.167 0.03 1 1036 . 101 GLU CG C 36.203 0.05 1 1037 . 101 GLU HG3 H 2.364 0.03 1 1038 . 101 GLU HG2 H 2.364 0.03 1 1039 . 101 GLU C C 179.641 0.05 1 1040 . 102 VAL N N 122.294 0.05 1 1041 . 102 VAL H H 8.508 0.03 1 1042 . 102 VAL CA C 66.764 0.05 1 1043 . 102 VAL HA H 3.514 0.03 1 1044 . 102 VAL CB C 31.511 0.05 1 1045 . 102 VAL HB H 2.096 0.03 1 1046 . 102 VAL CG2 C 23.150 0.05 2 1047 . 102 VAL HG2 H 0.974 0.03 2 1048 . 102 VAL CG1 C 21.269 0.05 2 1049 . 102 VAL HG1 H 0.697 0.03 2 1050 . 102 VAL C C 179.216 0.05 1 1051 . 103 ILE N N 121.170 0.05 1 1052 . 103 ILE H H 8.313 0.03 1 1053 . 103 ILE CA C 66.973 0.05 1 1054 . 103 ILE HA H 3.935 0.03 1 1055 . 103 ILE CB C 37.927 0.05 1 1056 . 103 ILE HB H 1.874 0.03 1 1057 . 103 ILE CG1 C 29.007 0.05 1 1058 . 103 ILE HG13 H 1.653 0.03 1 1059 . 103 ILE HG12 H 1.653 0.03 1 1060 . 103 ILE CD1 C 14.234 0.05 1 1061 . 103 ILE HD1 H 0.614 0.03 1 1062 . 103 ILE CG2 C 17.008 0.05 1 1063 . 103 ILE HG2 H 0.660 0.03 1 1064 . 103 ILE C C 176.662 0.05 1 1065 . 104 LYS N N 115.647 0.05 1 1066 . 104 LYS H H 8.244 0.03 1 1067 . 104 LYS CA C 59.795 0.05 1 1068 . 104 LYS HA H 3.971 0.03 1 1069 . 104 LYS CB C 32.881 0.05 1 1070 . 104 LYS HB3 H 1.885 0.03 2 1071 . 104 LYS HB2 H 1.813 0.03 2 1072 . 104 LYS CG C 27.283 0.05 1 1073 . 104 LYS HG3 H 1.324 0.03 1 1074 . 104 LYS HG2 H 1.324 0.03 1 1075 . 104 LYS CD C 30.211 0.05 1 1076 . 104 LYS HD3 H 1.649 0.03 2 1077 . 104 LYS HD2 H 1.765 0.03 2 1078 . 104 LYS CE C 41.865 0.05 1 1079 . 104 LYS HE3 H 2.872 0.03 2 1080 . 104 LYS HE2 H 2.694 0.03 2 1081 . 104 LYS C C 178.682 0.05 1 1082 . 105 SER N N 111.084 0.05 1 1083 . 105 SER H H 8.240 0.03 1 1084 . 105 SER CA C 60.192 0.05 1 1085 . 105 SER HA H 4.359 0.03 1 1086 . 105 SER CB C 63.790 0.05 1 1087 . 105 SER HB3 H 3.922 0.03 2 1088 . 105 SER HB2 H 3.847 0.03 2 1089 . 105 SER C C 175.052 0.05 1 1090 . 106 ASN N N 116.193 0.05 1 1091 . 106 ASN H H 7.301 0.03 1 1092 . 106 ASN CA C 55.250 0.05 1 1093 . 106 ASN HA H 4.834 0.03 1 1094 . 106 ASN CB C 42.368 0.05 1 1095 . 106 ASN HB3 H 2.444 0.03 1 1096 . 106 ASN HB2 H 2.444 0.03 1 1097 . 106 ASN ND2 N 115.139 0.05 1 1098 . 106 ASN HD21 H 7.735 0.03 2 1099 . 106 ASN HD22 H 7.300 0.03 2 1100 . 106 ASN C C 173.428 0.05 1 1101 . 107 LEU N N 117.154 0.05 1 1102 . 107 LEU H H 8.009 0.03 1 1103 . 107 LEU CA C 52.334 0.05 1 1104 . 107 LEU HA H 4.832 0.03 1 1105 . 107 LEU CB C 43.815 0.05 1 1106 . 107 LEU HB3 H 1.817 0.03 1 1107 . 107 LEU HB2 H 1.817 0.03 1 1108 . 107 LEU CG C 26.656 0.05 1 1109 . 107 LEU HG H 1.375 0.03 1 1110 . 107 LEU CD1 C 23.441 0.05 2 1111 . 107 LEU HD1 H 0.539 0.03 2 1112 . 107 LEU CD2 C 25.636 0.05 2 1113 . 107 LEU HD2 H 0.761 0.03 2 1114 . 107 LEU C C 174.965 0.05 1 1115 . 108 LYS N N 122.801 0.05 1 1116 . 108 LYS H H 9.187 0.03 1 1117 . 108 LYS CA C 55.586 0.05 1 1118 . 108 LYS HA H 4.348 0.03 1 1119 . 108 LYS CB C 33.954 0.05 1 1120 . 108 LYS HB3 H 1.757 0.03 1 1121 . 108 LYS HB2 H 1.757 0.03 1 1122 . 108 LYS CG C 25.280 0.05 1 1123 . 108 LYS HG3 H 1.451 0.03 2 1124 . 108 LYS HG2 H 1.373 0.03 2 1125 . 108 LYS CD C 29.400 0.05 1 1126 . 108 LYS HD3 H 1.627 0.03 1 1127 . 108 LYS HD2 H 1.627 0.03 1 1128 . 108 LYS CE C 42.088 0.05 1 1129 . 108 LYS HE3 H 2.902 0.03 1 1130 . 108 LYS HE2 H 2.902 0.03 1 1131 . 108 LYS C C 176.585 0.05 1 1132 . 109 ASN N N 118.732 0.05 1 1133 . 109 ASN H H 9.229 0.03 1 1134 . 109 ASN CA C 53.750 0.05 1 1135 . 109 ASN HA H 4.505 0.03 1 1136 . 109 ASN CB C 38.450 0.05 1 1137 . 109 ASN HB3 H 3.059 0.03 2 1138 . 109 ASN HB2 H 2.830 0.03 2 1139 . 109 ASN ND2 N 113.612 0.05 1 1140 . 109 ASN HD21 H 7.776 0.03 2 1141 . 109 ASN HD22 H 6.891 0.03 2 1142 . 110 PRO CA C 62.758 0.05 1 1143 . 110 PRO HA H 5.229 0.03 1 1144 . 110 PRO CB C 31.496 0.05 1 1145 . 110 PRO HB3 H 1.790 0.03 1 1146 . 110 PRO HB2 H 1.790 0.03 1 1147 . 110 PRO CG C 28.070 0.05 1 1148 . 110 PRO HG3 H 1.475 0.03 1 1149 . 110 PRO HG2 H 1.475 0.03 1 1150 . 110 PRO CD C 50.285 0.05 1 1151 . 110 PRO HD3 H 3.751 0.03 2 1152 . 110 PRO HD2 H 3.657 0.03 2 1153 . 110 PRO C C 177.400 0.05 1 1154 . 111 GLN N N 120.771 0.05 1 1155 . 111 GLN H H 8.782 0.03 1 1156 . 111 GLN CA C 54.905 0.05 1 1157 . 111 GLN HA H 4.660 0.03 1 1158 . 111 GLN CB C 33.994 0.05 1 1159 . 111 GLN HB3 H 1.963 0.03 2 1160 . 111 GLN HB2 H 1.871 0.03 2 1161 . 111 GLN CG C 33.996 0.05 1 1162 . 111 GLN HG3 H 2.412 0.03 1 1163 . 111 GLN HG2 H 2.412 0.03 1 1164 . 111 GLN NE2 N 110.670 0.05 1 1165 . 111 GLN HE21 H 7.262 0.03 2 1166 . 111 GLN HE22 H 6.796 0.03 2 1167 . 111 GLN C C 172.881 0.05 1 1168 . 112 VAL N N 119.163 0.05 1 1169 . 112 VAL H H 7.915 0.03 1 1170 . 112 VAL CA C 61.577 0.05 1 1171 . 112 VAL HA H 4.854 0.03 1 1172 . 112 VAL CB C 31.707 0.05 1 1173 . 112 VAL HB H 1.877 0.03 1 1174 . 112 VAL CG2 C 21.690 0.05 2 1175 . 112 VAL HG2 H 0.636 0.03 2 1176 . 112 VAL CG1 C 20.528 0.05 2 1177 . 112 VAL HG1 H -0.217 0.03 2 1178 . 112 VAL C C 173.671 0.05 1 1179 . 113 TYR N N 126.764 0.05 1 1180 . 113 TYR H H 9.397 0.03 1 1181 . 113 TYR CA C 57.306 0.05 1 1182 . 113 TYR HA H 4.808 0.03 1 1183 . 113 TYR CB C 40.590 0.05 1 1184 . 113 TYR HB3 H 3.033 0.03 2 1185 . 113 TYR HB2 H 2.534 0.03 2 1186 . 113 TYR CD1 C 129.476 0.05 1 1187 . 113 TYR HD1 H 6.927 0.03 1 1188 . 113 TYR CE1 C 118.227 0.05 1 1189 . 113 TYR HE1 H 6.557 0.03 1 1190 . 113 TYR CE2 C 118.227 0.05 1 1191 . 113 TYR HE2 H 6.557 0.03 1 1192 . 113 TYR CD2 C 129.476 0.05 1 1193 . 113 TYR HD2 H 6.927 0.03 1 1194 . 113 TYR C C 174.742 0.05 1 1195 . 114 ARG N N 121.168 0.05 1 1196 . 114 ARG H H 8.986 0.03 1 1197 . 114 ARG CA C 54.296 0.05 1 1198 . 114 ARG HA H 4.876 0.03 1 1199 . 114 ARG CB C 32.625 0.05 1 1200 . 114 ARG HB3 H 1.657 0.03 1 1201 . 114 ARG HB2 H 1.657 0.03 1 1202 . 114 ARG CG C 26.688 0.05 1 1203 . 114 ARG HG3 H 1.291 0.03 1 1204 . 114 ARG HG2 H 1.291 0.03 1 1205 . 114 ARG CD C 44.233 0.05 1 1206 . 114 ARG HD3 H 3.135 0.03 2 1207 . 114 ARG HD2 H 2.845 0.03 2 1208 . 114 ARG C C 175.247 0.05 1 1209 . 115 LEU N N 127.277 0.05 1 1210 . 115 LEU H H 9.318 0.03 1 1211 . 115 LEU CA C 54.294 0.05 1 1212 . 115 LEU HA H 5.258 0.03 1 1213 . 115 LEU CB C 44.198 0.05 1 1214 . 115 LEU HB3 H 1.645 0.03 1 1215 . 115 LEU HB2 H 1.645 0.03 1 1216 . 115 LEU CG C 28.397 0.05 1 1217 . 115 LEU HG H 1.641 0.03 1 1218 . 115 LEU CD1 C 26.154 0.05 2 1219 . 115 LEU HD1 H 0.716 0.03 2 1220 . 115 LEU CD2 C 25.135 0.05 2 1221 . 115 LEU HD2 H 1.001 0.03 2 1222 . 115 LEU C C 175.977 0.05 1 1223 . 116 GLY N N 107.801 0.05 1 1224 . 116 GLY H H 8.615 0.03 1 1225 . 116 GLY CA C 43.695 0.05 1 1226 . 116 GLY HA3 H 3.788 0.03 2 1227 . 116 GLY HA2 H 4.904 0.03 2 1228 . 116 GLY C C 172.299 0.05 1 1229 . 117 GLU N N 117.941 0.05 1 1230 . 117 GLU H H 8.036 0.03 1 1231 . 117 GLU CA C 56.594 0.05 1 1232 . 117 GLU HA H 4.359 0.03 1 1233 . 117 GLU CB C 32.935 0.05 1 1234 . 117 GLU HB3 H 1.885 0.03 2 1235 . 117 GLU HB2 H 2.004 0.03 2 1236 . 117 GLU CG C 36.319 0.05 1 1237 . 117 GLU HG3 H 2.165 0.03 2 1238 . 117 GLU HG2 H 2.211 0.03 2 1239 . 117 GLU C C 175.529 0.05 1 1240 . 118 VAL N N 121.029 0.05 1 1241 . 118 VAL H H 8.818 0.03 1 1242 . 118 VAL CA C 68.538 0.05 1 1243 . 118 VAL HA H 3.622 0.03 1 1244 . 118 VAL CB C 30.726 0.05 1 1245 . 118 VAL HB H 2.612 0.03 1 1246 . 118 VAL CG2 C 21.583 0.05 1 1247 . 118 VAL HG2 H 0.944 0.03 2 1248 . 118 VAL CG1 C 21.583 0.05 1 1249 . 118 VAL HG1 H 0.979 0.03 2 1250 . 118 VAL C C 174.665 0.05 1 1251 . 119 GLU N N 121.558 0.05 1 1252 . 119 GLU H H 8.291 0.03 1 1253 . 119 GLU CA C 55.601 0.05 1 1254 . 119 GLU HA H 4.691 0.03 1 1255 . 119 GLU CB C 29.832 0.05 1 1256 . 119 GLU HB3 H 1.978 0.03 2 1257 . 119 GLU HB2 H 2.091 0.03 2 1258 . 119 GLU CG C 36.712 0.05 1 1259 . 119 GLU HG3 H 2.063 0.03 2 1260 . 119 GLU HG2 H 2.196 0.03 2 1261 . 119 GLU C C 175.097 0.05 1 1262 . 120 LEU N N 124.908 0.05 1 1263 . 120 LEU H H 9.149 0.03 1 1264 . 120 LEU CA C 54.498 0.05 1 1265 . 120 LEU HA H 4.892 0.03 1 1266 . 120 LEU CB C 43.722 0.05 1 1267 . 120 LEU HB3 H 1.297 0.03 2 1268 . 120 LEU HB2 H 1.514 0.03 2 1269 . 120 LEU CG C 27.367 0.05 1 1270 . 120 LEU HG H 1.464 0.03 1 1271 . 120 LEU CD1 C 25.720 0.05 2 1272 . 120 LEU HD1 H 0.454 0.03 2 1273 . 120 LEU CD2 C 25.734 0.05 2 1274 . 120 LEU HD2 H 0.612 0.03 2 1275 . 120 LEU C C 176.730 0.05 1 1276 . 121 ASP N N 121.703 0.05 1 1277 . 121 ASP H H 8.488 0.03 1 1278 . 121 ASP CA C 54.271 0.05 1 1279 . 121 ASP HA H 4.900 0.03 1 1280 . 121 ASP CB C 44.040 0.05 1 1281 . 121 ASP HB3 H 2.764 0.03 2 1282 . 121 ASP HB2 H 2.530 0.03 2 1283 . 121 ASP C C 175.471 0.05 1 1284 . 122 VAL N N 121.932 0.05 1 1285 . 122 VAL H H 8.194 0.03 1 1286 . 122 VAL CA C 60.735 0.05 1 1287 . 122 VAL HA H 4.831 0.03 1 1288 . 122 VAL CB C 33.737 0.05 1 1289 . 122 VAL HB H 1.300 0.03 1 1290 . 122 VAL CG2 C 21.766 0.05 2 1291 . 122 VAL HG2 H 0.580 0.03 2 1292 . 122 VAL CG1 C 21.742 0.05 2 1293 . 122 VAL HG1 H 0.147 0.03 2 1294 . 122 VAL C C 173.460 0.05 1 1295 . 123 TYR N N 124.354 0.05 1 1296 . 123 TYR H H 8.988 0.03 1 1297 . 123 TYR CA C 57.169 0.05 1 1298 . 123 TYR HA H 4.673 0.03 1 1299 . 123 TYR CB C 41.305 0.05 1 1300 . 123 TYR HB3 H 2.783 0.03 2 1301 . 123 TYR HB2 H 2.637 0.03 2 1302 . 123 TYR CD1 C 132.836 0.05 1 1303 . 123 TYR HD1 H 6.668 0.03 1 1304 . 123 TYR CE1 C 117.975 0.05 1 1305 . 123 TYR HE1 H 6.520 0.03 1 1306 . 123 TYR CE2 C 117.975 0.05 1 1307 . 123 TYR HE2 H 6.520 0.03 1 1308 . 123 TYR CD2 C 132.836 0.05 1 1309 . 123 TYR HD2 H 6.668 0.03 1 1310 . 123 TYR C C 174.324 0.05 1 1311 . 124 VAL N N 126.993 0.05 1 1312 . 124 VAL H H 9.584 0.03 1 1313 . 124 VAL CA C 61.652 0.05 1 1314 . 124 VAL HA H 4.685 0.03 1 1315 . 124 VAL CB C 31.096 0.05 1 1316 . 124 VAL HB H 2.404 0.03 1 1317 . 124 VAL CG2 C 21.181 0.05 2 1318 . 124 VAL HG2 H 0.839 0.03 2 1319 . 124 VAL CG1 C 20.109 0.05 2 1320 . 124 VAL HG1 H 0.845 0.03 2 1321 . 124 VAL C C 174.460 0.05 1 1322 . 125 ILE N N 123.470 0.05 1 1323 . 125 ILE H H 8.849 0.03 1 1324 . 125 ILE CA C 60.053 0.05 1 1325 . 125 ILE HA H 4.838 0.03 1 1326 . 125 ILE CB C 42.321 0.05 1 1327 . 125 ILE HB H 1.678 0.03 1 1328 . 125 ILE CG1 C 27.690 0.05 1 1329 . 125 ILE HG13 H 0.872 0.03 1 1330 . 125 ILE HG12 H 0.872 0.03 1 1331 . 125 ILE CD1 C 16.299 0.05 1 1332 . 125 ILE HD1 H 0.656 0.03 1 1333 . 125 ILE CG2 C 19.043 0.05 1 1334 . 125 ILE HG2 H 0.871 0.03 1 1335 . 125 ILE C C 175.874 0.05 1 1336 . 126 GLY N N 112.513 0.05 1 1337 . 126 GLY H H 9.004 0.03 1 1338 . 126 GLY CA C 44.713 0.05 1 1339 . 126 GLY HA3 H 4.685 0.03 2 1340 . 126 GLY HA2 H 3.389 0.03 2 1341 . 126 GLY C C 169.622 0.05 1 1342 . 127 GLU N N 118.715 0.05 1 1343 . 127 GLU H H 8.592 0.03 1 1344 . 127 GLU CA C 54.217 0.05 1 1345 . 127 GLU HA H 5.279 0.03 1 1346 . 127 GLU CB C 31.964 0.05 1 1347 . 127 GLU HB3 H 1.976 0.03 2 1348 . 127 GLU HB2 H 1.865 0.03 2 1349 . 127 GLU CG C 35.491 0.05 1 1350 . 127 GLU HG3 H 2.305 0.03 2 1351 . 127 GLU HG2 H 2.163 0.03 2 1352 . 127 GLU C C 177.851 0.05 1 1353 . 128 THR N N 117.744 0.05 1 1354 . 128 THR H H 9.571 0.03 1 1355 . 128 THR CA C 59.759 0.05 1 1356 . 128 THR HA H 4.795 0.03 1 1357 . 128 THR CB C 68.142 0.05 1 1358 . 128 THR HB H 4.834 0.03 1 1359 . 129 PRO CA C 66.142 0.05 1 1360 . 129 PRO HA H 4.288 0.03 1 1361 . 129 PRO CB C 31.775 0.05 1 1362 . 129 PRO HB3 H 2.448 0.03 2 1363 . 129 PRO HB2 H 2.233 0.03 2 1364 . 129 PRO CG C 28.330 0.05 1 1365 . 129 PRO HG3 H 2.093 0.03 2 1366 . 129 PRO HG2 H 1.968 0.03 2 1367 . 129 PRO CD C 50.964 0.05 1 1368 . 129 PRO HD3 H 4.041 0.03 2 1369 . 129 PRO HD2 H 4.072 0.03 2 1370 . 129 PRO C C 177.451 0.05 1 1371 . 130 ALA N N 117.143 0.05 1 1372 . 130 ALA H H 8.307 0.03 1 1373 . 130 ALA CA C 52.857 0.05 1 1374 . 130 ALA HA H 4.252 0.03 1 1375 . 130 ALA CB C 18.823 0.05 1 1376 . 130 ALA HB H 1.455 0.03 1 1377 . 130 ALA C C 177.602 0.05 1 1378 . 131 GLY N N 106.106 0.05 1 1379 . 131 GLY H H 8.387 0.03 1 1380 . 131 GLY CA C 45.018 0.05 1 1381 . 131 GLY HA3 H 3.915 0.03 2 1382 . 131 GLY HA2 H 4.314 0.03 2 1383 . 131 GLY C C 173.878 0.05 1 1384 . 132 ASN N N 114.382 0.05 1 1385 . 132 ASN H H 7.275 0.03 1 1386 . 132 ASN CA C 51.695 0.05 1 1387 . 132 ASN HA H 5.650 0.03 1 1388 . 132 ASN CB C 43.137 0.05 1 1389 . 132 ASN HB3 H 3.053 0.03 2 1390 . 132 ASN HB2 H 2.093 0.03 2 1391 . 132 ASN ND2 N 109.047 0.05 1 1392 . 132 ASN HD21 H 7.976 0.03 2 1393 . 132 ASN HD22 H 6.982 0.03 2 1394 . 132 ASN C C 172.827 0.05 1 1395 . 133 LEU N N 118.301 0.05 1 1396 . 133 LEU H H 7.769 0.03 1 1397 . 133 LEU CA C 53.688 0.05 1 1398 . 133 LEU HA H 5.283 0.03 1 1399 . 133 LEU CB C 43.170 0.05 1 1400 . 133 LEU HB3 H 1.540 0.03 2 1401 . 133 LEU HB2 H 2.192 0.03 2 1402 . 133 LEU CG C 27.036 0.05 1 1403 . 133 LEU HG H 1.180 0.03 1 1404 . 133 LEU CD1 C 23.198 0.05 2 1405 . 133 LEU HD1 H 0.712 0.03 2 1406 . 133 LEU CD2 C 26.200 0.05 2 1407 . 133 LEU HD2 H 1.011 0.03 2 1408 . 133 LEU C C 174.383 0.05 1 1409 . 134 ALA N N 123.224 0.05 1 1410 . 134 ALA H H 8.596 0.03 1 1411 . 134 ALA CA C 50.245 0.05 1 1412 . 134 ALA HA H 4.132 0.03 1 1413 . 134 ALA CB C 23.507 0.05 1 1414 . 134 ALA HB H 1.009 0.03 1 1415 . 134 ALA C C 173.452 0.05 1 1416 . 135 GLY N N 130.903 0.05 1 1417 . 135 GLY H H 6.783 0.03 1 1418 . 135 GLY CA C 45.491 0.05 1 1419 . 135 GLY HA3 H 4.903 0.03 2 1420 . 135 GLY HA2 H 2.909 0.03 2 1421 . 135 GLY C C 171.922 0.05 1 1422 . 136 ILE N N 110.167 0.05 1 1423 . 136 ILE H H 7.831 0.03 1 1424 . 136 ILE CA C 57.993 0.05 1 1425 . 136 ILE HA H 5.687 0.03 1 1426 . 136 ILE CB C 42.566 0.05 1 1427 . 136 ILE HB H 1.901 0.03 1 1428 . 136 ILE CG1 C 25.485 0.05 1 1429 . 136 ILE HG13 H 0.898 0.03 2 1430 . 136 ILE HG12 H 0.901 0.03 2 1431 . 136 ILE CD1 C 15.030 0.05 1 1432 . 136 ILE HD1 H 0.361 0.03 1 1433 . 136 ILE CG2 C 18.368 0.05 1 1434 . 136 ILE HG2 H 0.746 0.03 1 1435 . 136 ILE C C 173.888 0.05 1 1436 . 137 SER N N 118.731 0.05 1 1437 . 137 SER H H 10.000 0.03 1 1438 . 137 SER CA C 55.703 0.05 1 1439 . 137 SER HA H 5.727 0.03 1 1440 . 137 SER CB C 68.065 0.05 1 1441 . 137 SER HB3 H 3.593 0.03 2 1442 . 137 SER HB2 H 3.474 0.03 2 1443 . 137 SER C C 173.299 0.05 1 1444 . 138 THR N N 114.780 0.05 1 1445 . 138 THR H H 8.803 0.03 1 1446 . 138 THR CA C 60.065 0.05 1 1447 . 138 THR HA H 4.662 0.03 1 1448 . 138 THR CB C 68.562 0.05 1 1449 . 138 THR HB H 3.793 0.03 1 1450 . 138 THR CG2 C 16.503 0.05 1 1451 . 138 THR HG2 H 0.503 0.03 1 1452 . 138 THR C C 172.664 0.05 1 1453 . 139 LYS N N 123.088 0.05 1 1454 . 139 LYS H H 8.538 0.03 1 1455 . 139 LYS CA C 54.617 0.05 1 1456 . 139 LYS HA H 5.176 0.03 1 1457 . 139 LYS CB C 35.423 0.05 1 1458 . 139 LYS HB3 H 1.153 0.03 1 1459 . 139 LYS HB2 H 1.153 0.03 1 1460 . 139 LYS CG C 25.138 0.05 1 1461 . 139 LYS HG3 H 0.277 0.03 1 1462 . 139 LYS HG2 H 0.277 0.03 1 1463 . 139 LYS CD C 29.275 0.05 1 1464 . 139 LYS HD3 H 0.960 0.03 1 1465 . 139 LYS HD2 H 0.960 0.03 1 1466 . 139 LYS CE C 42.196 0.05 1 1467 . 139 LYS HE3 H 2.703 0.03 2 1468 . 139 LYS HE2 H 2.729 0.03 2 1469 . 139 LYS C C 174.206 0.05 1 1470 . 140 VAL N N 117.995 0.05 1 1471 . 140 VAL H H 8.329 0.03 1 1472 . 140 VAL CA C 60.426 0.05 1 1473 . 140 VAL HA H 4.244 0.03 1 1474 . 140 VAL CB C 37.274 0.05 1 1475 . 140 VAL HB H 1.799 0.03 1 1476 . 140 VAL CG2 C 22.372 0.05 2 1477 . 140 VAL HG2 H 0.909 0.03 2 1478 . 140 VAL CG1 C 23.116 0.05 2 1479 . 140 VAL HG1 H 1.000 0.03 2 1480 . 140 VAL C C 173.465 0.05 1 1481 . 141 VAL N N 125.628 0.05 1 1482 . 141 VAL H H 8.759 0.03 1 1483 . 141 VAL CA C 61.649 0.05 1 1484 . 141 VAL HA H 5.003 0.03 1 1485 . 141 VAL CB C 34.109 0.05 1 1486 . 141 VAL HB H 1.799 0.03 1 1487 . 141 VAL CG2 C 21.975 0.05 2 1488 . 141 VAL HG2 H 1.023 0.03 2 1489 . 141 VAL CG1 C 21.211 0.05 2 1490 . 141 VAL HG1 H 0.920 0.03 2 1491 . 141 VAL C C 175.092 0.05 1 1492 . 142 GLU N N 127.438 0.05 1 1493 . 142 GLU H H 8.828 0.03 1 1494 . 142 GLU CA C 55.430 0.05 1 1495 . 142 GLU HA H 4.628 0.03 1 1496 . 142 GLU CB C 32.538 0.05 1 1497 . 142 GLU HB3 H 2.040 0.03 2 1498 . 142 GLU HB2 H 1.861 0.03 2 1499 . 142 GLU CG C 36.340 0.05 1 1500 . 142 GLU HG3 H 2.159 0.03 2 1501 . 142 GLU HG2 H 2.219 0.03 2 1502 . 142 GLU C C 174.417 0.05 1 1503 . 143 THR N N 121.316 0.05 1 1504 . 143 THR H H 8.203 0.03 1 1505 . 143 THR CA C 63.640 0.05 1 1506 . 143 THR HA H 4.706 0.03 1 1507 . 143 THR CB C 70.587 0.05 1 1508 . 143 THR HB H 4.217 0.03 1 stop_ save_