data_5263 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N chemical Shift assignments fo the CBM28 ; _BMRB_accession_number 5263 _BMRB_flat_file_name bmr5263.str _Entry_type original _Submission_date 2002-01-21 _Accession_date 2002-01-22 _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 Mosbah Amor . . 2 Tardif Chantal . . 3 Bornet Olivier . . 4 Valette Odile . . 5 Henrissat Bernard . . 6 Darbon Herve . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 318 "15N chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of the 1H, 13C, and 15N resonances of the 22,5 kDa CBM28 module of the cellulase Cel5I of Clostridium cellulolyticum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mosbah Amor . . 2 Tardif Chantal . . 3 Bornet Olivier . . 4 Valette Odile . . 5 Henrissat Bernard . . 6 Darbon Herve . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 157 _Page_last 158 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_CBM28 _Saveframe_category molecular_system _Mol_system_name 'CBM28 of CelI' _Abbreviation_common CBM28 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBM28 $CBM28 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBM28 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CBM28 of CelI' _Abbreviation_common CBM28 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 204 _Mol_residue_sequence ; MTTVEAPVEHAPIGKATLPS IFEDSTRQGWAWDAASGVQS ALTIKDANGSKAISWEVKYP EVKPVDGWASAPRIMLSNIN ATRGNNKYLAFDFYLKPTQA SKGSLSINLAFAPPTLGYWA QASVNFDIPLTKLSKMKKTK DGLYHFQVKYDLDKVNDGKV LAADTVLRDITIVVADGNSD FAGTMYVDNVRFENDSLEHH HHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 THR 4 VAL 5 GLU 6 ALA 7 PRO 8 VAL 9 GLU 10 HIS 11 ALA 12 PRO 13 ILE 14 GLY 15 LYS 16 ALA 17 THR 18 LEU 19 PRO 20 SER 21 ILE 22 PHE 23 GLU 24 ASP 25 SER 26 THR 27 ARG 28 GLN 29 GLY 30 TRP 31 ALA 32 TRP 33 ASP 34 ALA 35 ALA 36 SER 37 GLY 38 VAL 39 GLN 40 SER 41 ALA 42 LEU 43 THR 44 ILE 45 LYS 46 ASP 47 ALA 48 ASN 49 GLY 50 SER 51 LYS 52 ALA 53 ILE 54 SER 55 TRP 56 GLU 57 VAL 58 LYS 59 TYR 60 PRO 61 GLU 62 VAL 63 LYS 64 PRO 65 VAL 66 ASP 67 GLY 68 TRP 69 ALA 70 SER 71 ALA 72 PRO 73 ARG 74 ILE 75 MET 76 LEU 77 SER 78 ASN 79 ILE 80 ASN 81 ALA 82 THR 83 ARG 84 GLY 85 ASN 86 ASN 87 LYS 88 TYR 89 LEU 90 ALA 91 PHE 92 ASP 93 PHE 94 TYR 95 LEU 96 LYS 97 PRO 98 THR 99 GLN 100 ALA 101 SER 102 LYS 103 GLY 104 SER 105 LEU 106 SER 107 ILE 108 ASN 109 LEU 110 ALA 111 PHE 112 ALA 113 PRO 114 PRO 115 THR 116 LEU 117 GLY 118 TYR 119 TRP 120 ALA 121 GLN 122 ALA 123 SER 124 VAL 125 ASN 126 PHE 127 ASP 128 ILE 129 PRO 130 LEU 131 THR 132 LYS 133 LEU 134 SER 135 LYS 136 MET 137 LYS 138 LYS 139 THR 140 LYS 141 ASP 142 GLY 143 LEU 144 TYR 145 HIS 146 PHE 147 GLN 148 VAL 149 LYS 150 TYR 151 ASP 152 LEU 153 ASP 154 LYS 155 VAL 156 ASN 157 ASP 158 GLY 159 LYS 160 VAL 161 LEU 162 ALA 163 ALA 164 ASP 165 THR 166 VAL 167 LEU 168 ARG 169 ASP 170 ILE 171 THR 172 ILE 173 VAL 174 VAL 175 ALA 176 ASP 177 GLY 178 ASN 179 SER 180 ASP 181 PHE 182 ALA 183 GLY 184 THR 185 MET 186 TYR 187 VAL 188 ASP 189 ASN 190 VAL 191 ARG 192 PHE 193 GLU 194 ASN 195 ASP 196 SER 197 LEU 198 GLU 199 HIS 200 HIS 201 HIS 202 HIS 203 HIS 204 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 GB AAL79562 "beta-1,4-glucanase [ [[Clostridium] cellulolyticum]" 95.59 930 100.00 100.00 1.70e-130 GB ACL74811 "glycoside hydrolase family 5 [Clostridium cellulolyticum H10]" 95.59 930 100.00 100.00 2.15e-130 REF WP_012634873 "endoglucanase [[Clostridium] cellulolyticum]" 95.59 930 100.00 100.00 2.15e-130 REF YP_002504791 "glycoside hydrolase [Clostridium cellulolyticum H10]" 95.59 930 100.00 100.00 2.15e-130 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CBM28 'Clostridium cellulolyticum' 1521 Eubacteria . Clostridium cellulolyticum 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 $CBM28 '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 $CBM28 . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pD 5.0 0.1 n/a temperature 300 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CBM28 _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 THR N N 125.446 0.000 . 2 . 2 THR H H 5.426 0.003 . 3 . 2 THR HA H 3.977 0.028 . 4 . 2 THR HB H 4.280 0.000 . 5 . 2 THR CA C 63.864 0.036 . 6 . 2 THR CB C 70.454 0.283 . 7 . 3 THR N N 116.914 0.000 . 8 . 3 THR H H 8.089 0.001 . 9 . 3 THR HA H 4.390 0.044 . 10 . 3 THR HB H 4.126 0.003 . 11 . 3 THR CA C 61.590 0.053 . 12 . 3 THR CB C 69.786 0.049 . 13 . 4 VAL N N 121.508 0.000 . 14 . 4 VAL H H 7.846 0.005 . 15 . 4 VAL HA H 2.684 0.000 . 16 . 4 VAL CA C 63.255 0.000 . 17 . 4 VAL CB C 34.167 0.000 . 18 . 9 GLU N N 121.508 0.000 . 19 . 9 GLU H H 7.808 0.030 . 20 . 9 GLU HA H 3.974 0.000 . 21 . 9 GLU CB C 34.202 0.000 . 22 . 10 HIS N N 127.087 0.000 . 23 . 10 HIS H H 9.162 0.000 . 24 . 10 HIS HA H 4.511 0.298 . 25 . 11 ALA N N 128.006 0.081 . 26 . 11 ALA H H 8.165 0.000 . 27 . 11 ALA HA H 4.329 0.000 . 28 . 11 ALA HB H 1.314 0.000 1 29 . 12 PRO HA H 4.863 0.000 . 30 . 12 PRO CA C 63.448 0.000 . 31 . 12 PRO CB C 32.009 0.000 . 32 . 13 ILE N N 123.608 0.123 . 33 . 13 ILE H H 8.638 0.000 . 34 . 13 ILE HA H 4.080 0.005 . 35 . 13 ILE HB H 1.169 0.006 . 36 . 13 ILE CA C 62.589 0.101 . 37 . 13 ILE CB C 39.041 0.000 . 38 . 14 GLY N N 108.054 0.000 . 39 . 14 GLY H H 8.284 0.000 . 40 . 14 GLY HA2 H 3.958 0.198 . 41 . 14 GLY HA3 H 3.673 0.000 . 42 . 14 GLY CA C 45.227 0.000 . 43 . 15 LYS N N 121.977 0.162 . 44 . 15 LYS H H 8.543 0.001 . 45 . 15 LYS HA H 4.405 0.000 . 46 . 15 LYS CA C 54.401 0.000 . 47 . 15 LYS CB C 35.018 0.000 . 48 . 16 ALA N N 127.743 0.000 . 49 . 16 ALA H H 8.652 0.000 . 50 . 16 ALA HA H 4.329 0.000 . 51 . 16 ALA HB H 1.158 0.005 1 52 . 16 ALA CA C 53.034 0.032 . 53 . 16 ALA CB C 17.275 0.000 . 54 . 17 THR N N 121.180 0.000 . 55 . 17 THR H H 7.241 0.001 . 56 . 17 THR HA H 4.350 0.000 . 57 . 17 THR HB H 3.751 0.004 . 58 . 17 THR CA C 62.085 0.035 . 59 . 17 THR CB C 73.028 0.000 . 60 . 18 LEU N N 127.087 0.000 . 61 . 18 LEU H H 8.489 0.031 . 62 . 18 LEU HA H 4.655 0.000 . 63 . 18 LEU CA C 52.303 0.000 . 64 . 18 LEU CB C 45.878 0.000 . 65 . 19 PRO HA H 3.070 0.000 . 66 . 27 ARG CA C 56.981 0.000 . 67 . 27 ARG CB C 30.676 0.000 . 68 . 28 GLN N N 116.914 1.608 . 69 . 28 GLN H H 8.554 0.151 . 70 . 28 GLN HA H 3.783 0.004 . 71 . 28 GLN NE2 N 112.647 0.000 . 72 . 28 GLN HE21 H 7.144 0.000 . 73 . 28 GLN HE22 H 6.739 0.000 . 74 . 28 GLN CA C 58.316 0.000 . 75 . 28 GLN CB C 27.590 0.011 . 76 . 29 GLY N N 97.579 0.147 . 77 . 29 GLY H H 8.726 0.001 . 78 . 29 GLY HA2 H 3.831 0.006 . 79 . 29 GLY HA3 H 3.128 0.008 . 80 . 29 GLY CA C 44.574 0.000 . 81 . 30 TRP N N 121.129 3.633 . 82 . 30 TRP H H 8.134 0.956 . 83 . 30 TRP HA H 4.566 0.006 . 84 . 30 TRP NE1 N 130.369 0.000 . 85 . 30 TRP HE3 H 7.081 0.143 . 86 . 30 TRP HE1 H 11.025 0.001 . 87 . 30 TRP HZ2 H 7.757 0.000 . 88 . 30 TRP HH2 H 8.065 0.001 . 89 . 30 TRP CA C 58.507 0.000 . 90 . 30 TRP CB C 29.351 0.000 . 91 . 31 ALA N N 123.067 1.639 . 92 . 31 ALA H H 8.797 0.000 . 93 . 31 ALA HA H 3.945 0.003 . 94 . 31 ALA HB H 1.288 0.003 1 95 . 31 ALA CA C 50.310 0.000 . 96 . 31 ALA CB C 23.299 0.130 . 97 . 32 TRP N N 119.539 0.000 . 98 . 32 TRP H H 8.012 0.000 . 99 . 32 TRP CA C 56.721 0.020 . 100 . 32 TRP CB C 30.307 0.067 . 101 . 32 TRP HA H 5.228 0.003 . 102 . 32 TRP HB2 H 3.396 0.005 . 103 . 32 TRP HB3 H 2.972 0.000 . 104 . 33 ASP N N 124.133 0.000 . 105 . 33 ASP H H 8.772 0.219 . 106 . 33 ASP HA H 4.601 0.000 . 107 . 33 ASP HB2 H 2.545 0.003 . 108 . 33 ASP HB3 H 2.290 0.106 . 109 . 33 ASP CA C 54.762 0.076 . 110 . 33 ASP CB C 45.324 0.012 . 111 . 34 ALA N N 131.517 0.082 . 112 . 34 ALA H H 8.866 0.000 . 113 . 34 ALA HA H 4.152 0.000 . 114 . 34 ALA HB H 1.428 0.004 1 115 . 34 ALA CA C 42.817 17.486 . 116 . 34 ALA CB C 18.491 0.000 . 117 . 35 ALA N N 118.227 0.000 . 118 . 35 ALA H H 9.263 0.000 . 119 . 35 ALA CA C 51.238 0.017 . 120 . 35 ALA CB C 18.657 0.000 . 121 . 35 ALA HA H 4.403 0.000 . 122 . 35 ALA HB H 1.384 0.000 1 123 . 36 SER N N 112.648 0.000 . 124 . 36 SER H H 7.784 0.002 . 125 . 36 SER HA H 4.207 0.000 . 126 . 36 SER HB2 H 4.689 0.000 . 127 . 36 SER HB3 H 3.944 0.000 . 128 . 36 SER CA C 58.862 0.000 . 129 . 36 SER CB C 62.715 0.075 . 130 . 37 GLY N N 117.899 0.000 . 131 . 37 GLY H H 8.860 0.000 . 132 . 37 GLY CA C 46.184 0.003 . 133 . 37 GLY HA2 H 4.011 0.004 . 134 . 37 GLY HA3 H 3.580 0.000 . 135 . 38 VAL N N 119.211 0.000 . 136 . 38 VAL H H 6.967 0.000 . 137 . 38 VAL HA H 3.743 0.000 . 138 . 38 VAL HB H 0.628 0.002 . 139 . 38 VAL CA C 56.973 0.005 . 140 . 38 VAL CB C 33.810 0.060 . 141 . 39 GLN N N 126.759 0.000 . 142 . 39 GLN H H 7.886 0.002 . 143 . 39 GLN HA H 3.432 0.004 . 144 . 39 GLN CA C 53.345 0.000 . 145 . 39 GLN CB C 28.544 0.026 . 146 . 39 GLN CG C 32.041 0.042 . 147 . 39 GLN NE2 N 110.351 0.000 . 148 . 39 GLN HE21 H 7.217 0.000 . 149 . 39 GLN HE22 H 6.609 0.437 . 150 . 40 SER N N 114.236 0.153 . 151 . 40 SER H H 6.988 0.075 . 152 . 40 SER HA H 4.430 0.004 . 153 . 40 SER CA C 57.448 0.000 . 154 . 40 SER CB C 63.618 0.000 . 155 . 41 ALA N N 120.196 0.000 . 156 . 41 ALA H H 8.338 0.001 . 157 . 41 ALA HA H 4.292 0.003 . 158 . 41 ALA HB H 1.281 0.005 1 159 . 41 ALA CA C 53.883 0.051 . 160 . 41 ALA CB C 19.170 0.090 . 161 . 42 LEU N N 132.994 0.000 . 162 . 42 LEU H H 11.570 0.001 . 163 . 42 LEU CA C 54.021 0.014 . 164 . 42 LEU CB C 43.674 0.052 . 165 . 42 LEU HA H 5.304 0.002 . 166 . 42 LEU HB2 H 1.655 0.005 . 167 . 42 LEU HB3 H 0.959 0.005 . 168 . 42 LEU HG H 1.182 0.004 . 169 . 42 LEU HD1 H -0.006 0.003 1 170 . 42 LEU HD2 H -0.230 0.096 1 171 . 43 THR N N 113.961 0.000 . 172 . 43 THR H H 8.663 0.000 . 173 . 43 THR CA C 59.347 0.009 . 174 . 43 THR CB C 71.943 0.197 . 175 . 43 THR HA H 4.706 0.000 . 176 . 43 THR HB H 4.072 0.000 . 177 . 44 ILE N N 120.196 0.000 . 178 . 44 ILE H H 8.458 0.000 . 179 . 44 ILE CA C 57.475 0.129 . 180 . 44 ILE CB C 34.732 0.000 . 181 . 44 ILE HA H 4.682 0.283 . 182 . 44 ILE HB H 1.969 0.001 . 183 . 45 LYS N N 128.400 0.000 . 184 . 45 LYS H H 9.027 0.000 . 185 . 45 LYS CA C 48.727 7.222 . 186 . 45 LYS CB C 38.713 0.000 . 187 . 45 LYS HA H 4.964 0.000 . 188 . 46 ASP N N 120.196 0.000 . 189 . 46 ASP H H 8.179 0.006 . 190 . 46 ASP CA C 54.619 0.183 . 191 . 46 ASP CB C 41.094 0.000 . 192 . 46 ASP HA H 4.599 0.001 . 193 . 47 ALA N N 125.444 0.026 . 194 . 47 ALA H H 9.031 0.000 . 195 . 47 ALA CA C 50.632 0.035 . 196 . 47 ALA CB C 19.486 0.000 . 197 . 47 ALA HA H 3.609 0.000 . 198 . 47 ALA HB H -0.270 0.002 1 199 . 48 ASN N N 127.087 0.000 . 200 . 48 ASN H H 10.433 0.002 . 201 . 48 ASN CA C 51.852 0.141 . 202 . 48 ASN CB C 37.822 0.090 . 203 . 48 ASN HA H 4.117 0.000 . 204 . 49 GLY N N 103.460 0.000 . 205 . 49 GLY H H 8.480 0.000 . 206 . 49 GLY CA C 45.207 0.000 . 207 . 49 GLY HA2 H 3.926 0.000 . 208 . 49 GLY HA3 H 3.628 0.000 . 209 . 50 SER N N 114.617 0.000 . 210 . 50 SER H H 7.328 0.000 . 211 . 50 SER CA C 55.543 0.120 . 212 . 50 SER CB C 64.676 0.000 . 213 . 50 SER HA H 4.916 0.000 . 214 . 51 LYS N N 124.462 0.000 . 215 . 51 LYS H H 8.688 0.000 . 216 . 51 LYS CA C 56.916 0.004 . 217 . 51 LYS CB C 32.913 0.135 . 218 . 51 LYS HA H 4.330 0.002 . 219 . 51 LYS HB2 H 1.727 0.002 . 220 . 51 LYS HB3 H 1.433 0.007 . 221 . 52 ALA N N 128.072 0.000 . 222 . 52 ALA H H 9.307 0.000 . 223 . 52 ALA CA C 51.052 0.065 . 224 . 52 ALA CB C 23.386 0.027 . 225 . 52 ALA HA H 4.610 0.000 . 226 . 52 ALA HB H 1.217 0.002 1 227 . 53 ILE N N 122.165 0.000 . 228 . 53 ILE H H 7.053 0.000 . 229 . 53 ILE CA C 60.402 0.084 . 230 . 53 ILE CB C 37.383 0.039 . 231 . 53 ILE HA H 4.404 0.002 . 232 . 53 ILE HB H 0.219 0.000 . 233 . 54 SER N N 119.211 0.000 . 234 . 54 SER H H 8.629 0.001 . 235 . 54 SER CA C 56.059 0.000 . 236 . 54 SER CB C 66.045 0.086 . 237 . 54 SER HA H 5.093 0.006 . 238 . 55 TRP N N 120.852 0.000 . 239 . 55 TRP H H 7.627 0.000 . 240 . 55 TRP CA C 57.181 0.015 . 241 . 55 TRP CB C 32.184 0.012 . 242 . 55 TRP HA H 5.077 0.000 . 243 . 55 TRP NE1 N 126.071 5.400 . 244 . 55 TRP HE3 H 6.846 0.004 . 245 . 55 TRP HE1 H 11.271 0.001 . 246 . 55 TRP HZ2 H 7.098 0.004 . 247 . 55 TRP HH2 H 7.935 0.003 . 248 . 56 GLU N N 118.555 0.000 . 249 . 56 GLU H H 8.953 0.003 . 250 . 56 GLU CA C 58.403 2.447 . 251 . 56 GLU CB C 33.409 2.161 . 252 . 56 GLU HA H 4.565 0.003 . 253 . 56 GLU HB2 H 2.239 0.003 . 254 . 56 GLU HB3 H 1.906 0.105 . 255 . 57 VAL N N 125.483 3.261 . 256 . 57 VAL H H 8.427 0.000 . 257 . 57 VAL HA H 4.716 0.000 . 258 . 57 VAL HB H 1.717 0.002 . 259 . 57 VAL CA C 50.125 9.291 . 260 . 57 VAL CB C 34.097 0.403 . 261 . 58 LYS N N 123.149 0.000 . 262 . 58 LYS H H 8.517 0.000 . 263 . 58 LYS HA H 4.270 0.000 . 264 . 58 LYS CA C 53.385 0.000 . 265 . 58 LYS CB C 33.037 0.000 . 266 . 59 TYR N N 126.431 0.000 . 267 . 59 TYR H H 7.906 0.000 . 268 . 59 TYR HA H 3.918 0.000 . 269 . 60 PRO CA C 60.781 0.000 . 270 . 60 PRO CB C 32.844 0.000 . 271 . 61 GLU N N 125.774 0.000 . 272 . 61 GLU H H 7.906 0.000 . 273 . 61 GLU CA C 55.603 0.200 . 274 . 61 GLU CB C 27.577 0.000 . 275 . 62 VAL N N 126.431 0.000 . 276 . 62 VAL H H 7.732 0.048 . 277 . 62 VAL CA C 62.329 0.143 . 278 . 62 VAL CB C 30.878 0.000 . 279 . 63 LYS N N 123.149 0.000 . 280 . 63 LYS H H 6.646 0.009 . 281 . 63 LYS CA C 55.398 0.000 . 282 . 63 LYS CB C 36.393 0.000 . 283 . 64 PRO HA H 4.524 0.000 . 284 . 64 PRO CA C 62.038 0.000 . 285 . 64 PRO CB C 32.241 0.000 . 286 . 65 VAL N N 120.852 0.000 . 287 . 65 VAL H H 8.286 0.001 . 288 . 65 VAL CA C 65.132 0.004 . 289 . 65 VAL CB C 31.450 0.010 . 290 . 65 VAL HA H 3.743 0.000 . 291 . 65 VAL HB H 1.997 0.000 . 292 . 65 VAL HG1 H 1.016 0.001 1 293 . 65 VAL HG2 H 0.938 0.003 1 294 . 66 ASP N N 120.196 0.000 . 295 . 66 ASP H H 7.761 0.000 . 296 . 66 ASP CA C 53.456 0.032 . 297 . 66 ASP CB C 41.135 0.041 . 298 . 66 ASP HA H 4.600 0.000 . 299 . 66 ASP HB2 H 2.843 0.000 . 300 . 66 ASP HB3 H 2.611 0.000 . 301 . 67 GLY N N 114.617 0.000 . 302 . 67 GLY H H 8.787 0.000 . 303 . 67 GLY CA C 47.291 0.000 . 304 . 67 GLY HA2 H 4.032 0.000 . 305 . 68 TRP N N 119.539 0.000 . 306 . 68 TRP H H 8.845 0.000 . 307 . 68 TRP CA C 55.364 0.031 . 308 . 68 TRP CB C 29.761 0.087 . 309 . 68 TRP HA H 5.142 0.000 . 310 . 68 TRP NE1 N 126.759 0.000 . 311 . 68 TRP HE3 H 6.949 0.000 . 312 . 68 TRP HE1 H 9.420 0.002 . 313 . 68 TRP HZ2 H 7.491 0.001 . 314 . 68 TRP HH2 H 6.816 0.000 . 315 . 69 ALA N N 126.759 0.000 . 316 . 69 ALA H H 8.014 0.000 . 317 . 69 ALA CA C 55.837 0.000 . 318 . 69 ALA CB C 18.500 0.017 . 319 . 69 ALA HA H 4.198 0.000 . 320 . 69 ALA HB H 1.597 0.005 1 321 . 70 SER N N 109.695 0.000 . 322 . 70 SER H H 8.787 0.000 . 323 . 70 SER CA C 59.435 3.666 . 324 . 70 SER CB C 64.456 0.000 . 325 . 70 SER HA H 4.553 0.000 . 326 . 70 SER HB2 H 5.137 0.000 . 327 . 70 SER HB3 H 3.862 0.000 . 328 . 71 ALA N N 124.134 0.000 . 329 . 71 ALA H H 7.504 0.000 . 330 . 71 ALA CA C 51.004 0.000 . 331 . 71 ALA CB C 20.245 0.000 . 332 . 71 ALA HA H 4.559 0.000 . 333 . 71 ALA HB H 1.329 0.002 1 334 . 73 ARG N N 125.446 0.000 . 335 . 73 ARG H H 8.854 0.000 . 336 . 73 ARG HA H 4.888 0.000 . 337 . 73 ARG CA C 54.486 0.000 . 338 . 73 ARG CB C 32.040 0.000 . 339 . 74 ILE N N 125.446 0.000 . 340 . 74 ILE H H 8.869 0.000 . 341 . 74 ILE CA C 59.443 0.024 . 342 . 74 ILE CB C 40.948 0.012 . 343 . 74 ILE HA H 4.891 0.001 . 344 . 74 ILE HB H 1.325 0.038 . 345 . 74 ILE HG2 H 0.313 0.003 1 346 . 74 ILE HG12 H 1.011 0.112 . 347 . 74 ILE HG13 H 1.013 0.115 . 348 . 74 ILE HD1 H 0.095 0.002 1 349 . 75 MET N N 125.118 0.000 . 350 . 75 MET H H 9.582 0.006 . 351 . 75 MET CA C 53.894 0.111 . 352 . 75 MET CB C 37.538 0.008 . 353 . 75 MET HA H 5.653 0.000 . 354 . 75 MET HB2 H 2.000 0.000 . 355 . 75 MET HB3 H 1.858 0.001 . 356 . 75 MET HG2 H 2.300 0.002 . 357 . 75 MET HG3 H 2.198 0.007 . 358 . 76 LEU N N 133.322 0.000 . 359 . 76 LEU H H 8.986 0.002 . 360 . 76 LEU HA H 3.725 0.001 . 361 . 76 LEU HB2 H 0.884 0.010 . 362 . 76 LEU HB3 H 0.699 0.070 . 363 . 76 LEU HD1 H 0.440 0.008 1 364 . 76 LEU HD2 H 0.141 0.009 1 365 . 76 LEU CA C 52.295 0.000 . 366 . 76 LEU CB C 40.140 0.000 . 367 . 77 SER N N 120.196 0.000 . 368 . 77 SER H H 7.321 0.000 . 369 . 77 SER CA C 57.060 0.230 . 370 . 77 SER CB C 63.867 0.193 . 371 . 77 SER HA H 4.817 0.004 . 372 . 78 ASN N N 120.852 0.000 . 373 . 78 ASN H H 9.101 0.008 . 374 . 78 ASN CA C 54.964 0.000 . 375 . 78 ASN HA H 4.146 0.005 . 376 . 78 ASN HB2 H 2.958 0.000 . 377 . 78 ASN HB3 H 2.728 0.001 . 378 . 79 ILE N N 115.929 0.000 . 379 . 79 ILE H H 8.232 0.002 . 380 . 79 ILE HA H 4.313 0.005 . 381 . 79 ILE HB H 0.910 0.004 . 382 . 79 ILE CA C 64.036 0.000 . 383 . 79 ILE CB C 42.572 0.000 . 384 . 80 ASN N N 121.508 0.000 . 385 . 80 ASN H H 9.069 0.001 . 386 . 80 ASN CA C 54.787 0.000 . 387 . 80 ASN CB C 36.443 0.021 . 388 . 80 ASN HA H 4.042 0.000 . 389 . 81 ALA N N 120.524 0.000 . 390 . 81 ALA H H 7.386 0.000 . 391 . 81 ALA CA C 50.997 0.000 . 392 . 81 ALA CB C 21.840 0.000 . 393 . 81 ALA HA H 4.548 0.000 . 394 . 81 ALA HB H 1.424 0.005 1 395 . 82 THR N N 106.741 0.000 . 396 . 82 THR H H 7.720 0.000 . 397 . 82 THR CA C 59.276 0.044 . 398 . 82 THR CB C 70.932 0.158 . 399 . 82 THR HA H 4.401 0.000 . 400 . 82 THR HB H 4.334 0.004 . 401 . 82 THR HG2 H 0.839 0.005 1 402 . 83 ARG N N 119.868 0.000 . 403 . 83 ARG H H 9.420 0.000 . 404 . 83 ARG CA C 56.490 0.057 . 405 . 83 ARG CB C 31.442 0.095 . 406 . 83 ARG HA H 4.354 0.000 . 407 . 84 GLY N N 109.695 0.000 . 408 . 84 GLY H H 8.348 0.000 . 409 . 84 GLY CA C 46.394 0.000 . 410 . 85 ASN N N 124.462 0.000 . 411 . 85 ASN H H 8.638 0.000 . 412 . 85 ASN HA H 4.702 0.000 . 413 . 85 ASN CA C 52.102 0.000 . 414 . 85 ASN CB C 37.998 0.000 . 415 . 86 ASN N N 117.242 0.000 . 416 . 86 ASN H H 7.652 0.000 . 417 . 86 ASN CA C 54.229 0.000 . 418 . 86 ASN CB C 40.500 0.019 . 419 . 86 ASN HA H 4.685 0.009 . 420 . 86 ASN HB2 H 2.873 0.000 . 421 . 86 ASN HB3 H 2.595 0.000 . 422 . 87 LYS N N 123.477 0.000 . 423 . 87 LYS H H 8.071 0.001 . 424 . 87 LYS HA H 3.977 0.000 . 425 . 87 LYS HB2 H 1.656 0.005 . 426 . 87 LYS HB3 H 1.316 0.007 . 427 . 87 LYS CA C 57.146 0.000 . 428 . 87 LYS CB C 35.568 0.000 . 429 . 88 TYR N N 112.210 0.143 . 430 . 88 TYR H H 8.462 0.001 . 431 . 88 TYR HA H 6.160 0.002 . 432 . 88 TYR HB2 H 2.869 0.077 . 433 . 88 TYR HB3 H 2.661 0.000 . 434 . 89 LEU CA C 54.883 0.000 . 435 . 89 LEU CB C 44.592 0.000 . 436 . 89 LEU N N 121.956 1.548 . 437 . 89 LEU H H 8.148 0.002 . 438 . 89 LEU HA H 5.094 0.000 . 439 . 89 LEU HB2 H 2.283 0.008 . 440 . 89 LEU HB3 H 1.456 0.003 . 441 . 89 LEU HG H 1.691 0.356 . 442 . 89 LEU HD1 H 0.817 0.062 1 443 . 89 LEU HD2 H 0.627 0.000 1 444 . 90 ALA N N 131.353 0.000 . 445 . 90 ALA H H 9.666 0.001 . 446 . 90 ALA HA H 5.453 0.000 . 447 . 90 ALA HB H 1.189 0.000 1 448 . 90 ALA CA C 49.992 0.051 . 449 . 90 ALA CB C 24.213 0.044 . 450 . 91 PHE N N 109.695 0.000 . 451 . 91 PHE H H 8.089 0.001 . 452 . 91 PHE CA C 56.841 0.075 . 453 . 91 PHE CB C 40.323 0.027 . 454 . 91 PHE HA H 4.996 0.000 . 455 . 91 PHE HB2 H 3.519 0.000 . 456 . 91 PHE HB3 H 3.138 0.000 . 457 . 92 ASP N N 118.555 0.000 . 458 . 92 ASP H H 9.024 0.000 . 459 . 92 ASP CA C 54.939 0.000 . 460 . 92 ASP CB C 45.138 0.033 . 461 . 92 ASP HA H 5.127 0.009 . 462 . 93 PHE N N 124.790 0.000 . 463 . 93 PHE H H 8.934 0.000 . 464 . 93 PHE HA H 4.887 0.000 . 465 . 93 PHE CA C 55.197 0.000 . 466 . 93 PHE CB C 44.837 0.000 . 467 . 97 PRO CA C 62.840 0.000 . 468 . 97 PRO CB C 32.670 0.000 . 469 . 97 PRO HA H 4.770 0.000 . 470 . 98 THR N N 117.242 0.000 . 471 . 98 THR H H 9.678 0.000 . 472 . 98 THR CA C 63.655 0.000 . 473 . 98 THR CB C 68.382 0.049 . 474 . 98 THR HA H 4.346 0.000 . 475 . 98 THR HB H 4.113 0.000 . 476 . 98 THR HG2 H 1.191 0.000 1 477 . 99 GLN N N 123.477 0.000 . 478 . 99 GLN H H 7.786 0.000 . 479 . 99 GLN CA C 55.864 0.120 . 480 . 99 GLN CB C 31.984 0.000 . 481 . 99 GLN HA H 4.252 0.024 . 482 . 100 ALA N N 124.461 0.000 . 483 . 100 ALA H H 8.607 0.000 . 484 . 100 ALA HA H 4.276 0.000 . 485 . 100 ALA HB H 1.564 0.000 1 486 . 100 ALA CA C 53.486 0.000 . 487 . 100 ALA CB C 20.288 0.000 . 488 . 101 SER N N 124.462 0.000 . 489 . 101 SER H H 11.782 0.000 . 490 . 101 SER CA C 59.516 0.000 . 491 . 101 SER CB C 66.901 0.000 . 492 . 101 SER HA H 4.646 0.000 . 493 . 102 LYS N N 123.477 0.000 . 494 . 102 LYS H H 8.306 0.001 . 495 . 102 LYS CA C 54.896 0.008 . 496 . 102 LYS CB C 35.597 0.064 . 497 . 102 LYS HA H 4.744 0.000 . 498 . 103 GLY N N 105.429 0.000 . 499 . 103 GLY H H 8.357 0.000 . 500 . 103 GLY CA C 44.952 0.053 . 501 . 103 GLY HA2 H 3.980 0.000 . 502 . 103 GLY HA3 H 3.731 0.000 . 503 . 104 SER N N 115.602 0.000 . 504 . 104 SER H H 8.504 0.000 . 505 . 104 SER CA C 56.551 0.172 . 506 . 104 SER CB C 66.785 0.000 . 507 . 104 SER HA H 5.431 0.000 . 508 . 104 SER HB2 H 3.640 0.005 . 509 . 104 SER HB3 H 3.517 0.000 . 510 . 105 LEU N N 116.914 0.000 . 511 . 105 LEU H H 7.991 0.000 . 512 . 105 LEU CA C 52.816 0.019 . 513 . 105 LEU CB C 44.648 0.170 . 514 . 105 LEU HA H 4.904 0.132 . 515 . 105 LEU HB2 H 1.520 0.000 . 516 . 105 LEU HB3 H 1.408 0.000 . 517 . 105 LEU HG H 0.839 0.001 . 518 . 105 LEU HD1 H 0.742 0.005 1 519 . 105 LEU HD2 H 0.370 0.000 1 520 . 106 SER N N 116.586 0.000 . 521 . 106 SER H H 8.857 0.000 . 522 . 106 SER CA C 56.164 0.000 . 523 . 106 SER CB C 64.489 0.092 . 524 . 106 SER HA H 5.155 0.000 . 525 . 106 SER HB2 H 3.563 0.000 . 526 . 106 SER HB3 H 3.382 0.001 . 527 . 107 ILE N N 129.056 0.000 . 528 . 107 ILE H H 9.665 0.000 . 529 . 107 ILE CA C 62.068 0.000 . 530 . 107 ILE CB C 36.974 0.000 . 531 . 107 ILE HA H 4.144 1.097 . 532 . 107 ILE HB H 0.896 0.005 . 533 . 107 ILE HG2 H 0.496 0.024 1 534 . 107 ILE HD1 H -0.324 0.003 1 535 . 108 ASN N N 132.338 0.000 . 536 . 108 ASN H H 10.176 0.000 . 537 . 108 ASN CA C 52.018 0.020 . 538 . 108 ASN CB C 42.431 0.047 . 539 . 108 ASN HA H 3.854 1.383 . 540 . 108 ASN HB2 H 2.589 0.006 . 541 . 108 ASN HB3 H 2.472 0.003 . 542 . 108 ASN ND2 N 107.889 0.000 . 543 . 108 ASN HD21 H 6.425 0.169 . 544 . 108 ASN HD22 H 6.443 0.570 . 545 . 109 LEU N N 123.806 0.000 . 546 . 109 LEU H H 8.690 0.000 . 547 . 109 LEU CA C 52.910 0.006 . 548 . 109 LEU CB C 43.587 0.000 . 549 . 109 LEU HA H 4.601 0.000 . 550 . 109 LEU HD1 H 0.060 0.001 1 551 . 109 LEU HD2 H 0.414 0.009 1 552 . 110 ALA N N 127.743 0.000 . 553 . 110 ALA H H 8.800 0.000 . 554 . 110 ALA CA C 49.518 0.027 . 555 . 110 ALA CB C 23.271 0.000 . 556 . 110 ALA HA H 4.549 0.000 . 557 . 110 ALA HB H 0.451 0.005 1 558 . 111 PHE N N 114.940 0.036 . 559 . 111 PHE H H 8.571 0.016 . 560 . 111 PHE HA H 5.221 0.000 . 561 . 111 PHE HB2 H 2.966 0.002 . 562 . 111 PHE HB3 H 2.332 0.001 . 563 . 111 PHE CA C 54.901 0.033 . 564 . 111 PHE CB C 45.564 0.034 . 565 . 112 ALA N N 120.196 0.000 . 566 . 112 ALA H H 7.847 0.003 . 567 . 112 ALA CA C 48.221 0.000 . 568 . 112 ALA CB C 21.484 0.000 . 569 . 112 ALA HA H 3.999 0.000 . 570 . 112 ALA HB H 1.992 0.000 1 571 . 114 PRO CA C 64.866 0.000 . 572 . 114 PRO CB C 32.126 0.000 . 573 . 115 THR N N 105.101 0.000 . 574 . 115 THR H H 8.173 0.000 . 575 . 115 THR CA C 62.715 0.000 . 576 . 115 THR CB C 68.952 0.000 . 577 . 115 THR HA H 4.392 0.191 . 578 . 115 THR HB H 4.604 0.000 . 579 . 115 THR HG2 H 1.266 0.006 1 580 . 116 LEU N N 122.821 0.000 . 581 . 116 LEU H H 7.496 0.000 . 582 . 116 LEU CA C 52.368 0.224 . 583 . 116 LEU CB C 42.317 0.122 . 584 . 116 LEU HA H 4.937 0.005 . 585 . 116 LEU HB2 H 1.987 0.196 . 586 . 116 LEU HB3 H 1.757 0.013 . 587 . 116 LEU HG H 1.518 0.001 . 588 . 116 LEU HD1 H 0.792 0.003 1 589 . 116 LEU HD2 H 0.965 0.000 1 590 . 117 GLY N N 107.726 0.000 . 591 . 117 GLY H H 8.060 0.000 . 592 . 117 GLY CA C 46.938 0.104 . 593 . 117 GLY HA2 H 3.984 0.045 . 594 . 117 GLY HA3 H 3.899 0.006 . 595 . 118 TYR N N 108.710 0.000 . 596 . 118 TYR H H 7.659 0.009 . 597 . 118 TYR CA C 60.896 0.054 . 598 . 118 TYR CB C 34.547 0.074 . 599 . 118 TYR HA H 4.822 0.002 . 600 . 118 TYR HB2 H 3.325 0.001 . 601 . 118 TYR HB3 H 3.038 0.004 . 602 . 119 TRP N N 117.242 0.000 . 603 . 119 TRP H H 7.340 0.000 . 604 . 119 TRP CA C 58.506 0.155 . 605 . 119 TRP CB C 32.240 0.042 . 606 . 119 TRP HA H 5.484 0.000 . 607 . 119 TRP HB2 H 3.392 0.001 . 608 . 119 TRP HB3 H 3.239 0.001 . 609 . 119 TRP NE1 N 129.665 0.445 . 610 . 119 TRP HE3 H 7.186 0.005 . 611 . 119 TRP HE1 H 10.169 0.002 . 612 . 119 TRP HZ2 H 7.515 0.001 . 613 . 119 TRP HH2 H 7.144 0.186 . 614 . 120 ALA N N 128.072 0.000 . 615 . 120 ALA H H 7.827 0.000 . 616 . 120 ALA HA H 4.756 0.003 . 617 . 120 ALA HB H 1.163 0.002 1 618 . 120 ALA CA C 50.996 0.015 . 619 . 120 ALA CB C 21.406 0.000 . 620 . 121 GLN N N 124.462 0.000 . 621 . 121 GLN H H 9.441 0.000 . 622 . 121 GLN CA C 54.256 0.000 . 623 . 121 GLN CB C 32.311 0.163 . 624 . 121 GLN HA H 4.607 0.004 . 625 . 122 ALA N N 129.384 0.000 . 626 . 122 ALA H H 8.411 0.008 . 627 . 122 ALA CA C 53.160 0.000 . 628 . 122 ALA CB C 18.449 0.000 . 629 . 122 ALA HA H 4.587 0.000 . 630 . 122 ALA HB H 1.646 0.000 1 631 . 123 SER N N 119.539 0.000 . 632 . 123 SER H H 9.083 0.000 . 633 . 123 SER CA C 60.713 0.055 . 634 . 123 SER HA H 4.464 0.000 . 635 . 123 SER HB2 H 3.926 0.000 . 636 . 123 SER HB3 H 3.558 0.000 . 637 . 124 VAL N N 122.821 0.000 . 638 . 124 VAL H H 8.494 0.000 . 639 . 124 VAL CA C 61.273 0.000 . 640 . 124 VAL CB C 33.422 0.000 . 641 . 124 VAL HA H 4.227 0.002 . 642 . 124 VAL HB H 2.230 0.325 . 643 . 124 VAL HG1 H 0.998 0.002 1 644 . 124 VAL HG2 H 0.761 0.005 1 645 . 125 ASN N N 125.118 0.000 . 646 . 125 ASN H H 8.409 0.002 . 647 . 125 ASN HA H 4.976 0.000 . 648 . 125 ASN CA C 54.028 1.557 . 649 . 125 ASN CB C 37.892 2.202 . 650 . 126 PHE N N 108.382 0.000 . 651 . 126 PHE H H 8.195 0.002 . 652 . 126 PHE CA C 60.821 0.000 . 653 . 126 PHE HA H 4.270 0.000 . 654 . 130 LEU CA C 56.602 0.000 . 655 . 130 LEU CB C 40.064 0.000 . 656 . 130 LEU N N 122.493 0.000 . 657 . 130 LEU H H 8.209 0.048 . 658 . 131 THR N N 109.695 0.000 . 659 . 131 THR H H 8.066 0.000 . 660 . 131 THR CA C 63.479 0.000 . 661 . 131 THR CB C 68.678 0.000 . 662 . 131 THR HA H 3.981 0.000 . 663 . 131 THR HB H 4.687 0.000 . 664 . 132 LYS N N 119.211 0.000 . 665 . 132 LYS H H 7.477 0.012 . 666 . 132 LYS CA C 56.075 0.080 . 667 . 132 LYS CB C 32.628 0.057 . 668 . 132 LYS HA H 4.374 0.000 . 669 . 132 LYS HB2 H 1.950 0.000 . 670 . 132 LYS HB3 H 1.612 0.009 . 671 . 133 LEU N N 119.539 0.000 . 672 . 133 LEU H H 7.241 0.000 . 673 . 133 LEU CA C 57.959 0.260 . 674 . 133 LEU CB C 40.014 0.126 . 675 . 133 LEU HA H 3.761 0.000 . 676 . 134 SER N N 110.351 0.000 . 677 . 134 SER H H 7.967 0.001 . 678 . 134 SER CA C 60.670 0.000 . 679 . 134 SER CB C 62.126 0.000 . 680 . 138 LYS N N 126.759 0.000 . 681 . 138 LYS H H 9.002 0.004 . 682 . 138 LYS CA C 55.465 0.125 . 683 . 138 LYS CB C 35.647 0.000 . 684 . 139 THR N N 111.992 0.000 . 685 . 139 THR H H 9.344 0.000 . 686 . 139 THR CA C 61.704 0.094 . 687 . 139 THR CB C 70.422 0.016 . 688 . 140 LYS N N 124.872 0.142 . 689 . 140 LYS H H 8.461 0.017 . 690 . 140 LYS CA C 59.333 0.051 . 691 . 140 LYS CB C 31.740 0.090 . 692 . 140 LYS HA H 3.924 0.000 . 693 . 141 ASP N N 112.648 0.000 . 694 . 141 ASP H H 8.933 0.000 . 695 . 141 ASP HA H 4.493 0.000 . 696 . 141 ASP HB2 H 2.799 0.000 . 697 . 141 ASP HB3 H 2.414 0.000 . 698 . 141 ASP CA C 52.139 0.085 . 699 . 141 ASP CB C 37.908 0.000 . 700 . 142 GLY N N 108.382 0.000 . 701 . 142 GLY H H 7.908 0.000 . 702 . 142 GLY HA2 H 3.918 0.004 . 703 . 142 GLY HA3 H 3.444 0.000 . 704 . 142 GLY CA C 46.732 0.112 . 705 . 143 LEU N N 118.883 0.000 . 706 . 143 LEU H H 7.866 0.000 . 707 . 143 LEU CA C 52.417 0.000 . 708 . 143 LEU CB C 43.793 0.000 . 709 . 143 LEU HA H 4.683 0.002 . 710 . 143 LEU HB2 H 1.691 0.000 . 711 . 143 LEU HB3 H 1.232 0.224 . 712 . 143 LEU HG H 0.404 0.003 . 713 . 143 LEU HD1 H -0.177 0.003 1 714 . 144 TYR N N 117.571 0.000 . 715 . 144 TYR H H 8.599 0.000 . 716 . 144 TYR CA C 57.992 0.000 . 717 . 144 TYR CB C 39.784 0.101 . 718 . 144 TYR HA H 5.178 0.002 . 719 . 145 HIS N N 125.118 0.000 . 720 . 145 HIS H H 8.963 0.000 . 721 . 145 HIS CA C 53.498 0.000 . 722 . 145 HIS CB C 35.170 0.076 . 723 . 145 HIS HA H 5.871 0.000 . 724 . 145 HIS HD2 H 6.214 0.000 . 725 . 145 HIS HE1 H 6.467 0.000 . 726 . 146 PHE N N 127.415 0.000 . 727 . 146 PHE H H 9.464 0.000 . 728 . 146 PHE CA C 56.400 0.032 . 729 . 146 PHE CB C 41.244 0.023 . 730 . 146 PHE HA H 4.307 0.000 . 731 . 147 GLN N N 124.790 0.000 . 732 . 147 GLN H H 8.399 0.003 . 733 . 147 GLN CA C 55.285 0.000 . 734 . 147 GLN CB C 29.862 0.000 . 735 . 147 GLN HA H 4.952 0.000 . 736 . 147 GLN HB2 H 1.890 0.000 . 737 . 147 GLN HB3 H 1.789 0.003 . 738 . 150 TYR N N 112.320 0.000 . 739 . 150 TYR H H 8.464 0.000 . 740 . 150 TYR CA C 57.188 0.000 . 741 . 150 TYR CB C 34.732 0.000 . 742 . 151 ASP N N 112.320 0.000 . 743 . 151 ASP H H 8.464 0.000 . 744 . 151 ASP CA C 55.593 0.066 . 745 . 151 ASP CB C 42.162 0.077 . 746 . 152 LEU N N 121.508 0.000 . 747 . 152 LEU H H 8.185 0.001 . 748 . 152 LEU CA C 51.183 6.979 . 749 . 152 LEU CB C 40.774 0.000 . 750 . 153 ASP N N 129.712 0.000 . 751 . 153 ASP H H 7.996 0.001 . 752 . 153 ASP CA C 53.678 0.021 . 753 . 153 ASP CB C 42.603 0.004 . 754 . 154 LYS N N 122.493 0.000 . 755 . 154 LYS H H 9.071 0.000 . 756 . 154 LYS CA C 57.898 0.000 . 757 . 155 VAL CA C 61.396 0.000 . 758 . 155 VAL CB C 34.680 0.000 . 759 . 156 ASN N N 122.821 0.000 . 760 . 156 ASN H H 8.487 0.003 . 761 . 156 ASN HA H 4.710 0.000 . 762 . 156 ASN HB2 H 3.141 0.000 . 763 . 156 ASN HB3 H 2.953 0.005 . 764 . 156 ASN CA C 53.565 0.000 . 765 . 156 ASN CB C 39.275 0.026 . 766 . 157 ASP N N 115.601 0.000 . 767 . 157 ASP H H 9.218 0.000 . 768 . 157 ASP HA H 4.398 0.002 . 769 . 157 ASP HB2 H 3.087 0.005 . 770 . 157 ASP HB3 H 2.946 0.000 . 771 . 157 ASP CA C 55.801 0.000 . 772 . 157 ASP CB C 39.710 0.000 . 773 . 158 GLY N N 107.068 0.000 . 774 . 158 GLY H H 8.894 0.000 . 775 . 158 GLY HA2 H 3.983 0.000 . 776 . 158 GLY HA3 H 3.766 0.000 . 777 . 158 GLY CA C 46.041 0.010 . 778 . 159 LYS N N 120.196 0.000 . 779 . 159 LYS H H 7.008 0.000 . 780 . 159 LYS CA C 56.841 0.000 . 781 . 159 LYS CB C 33.848 0.006 . 782 . 159 LYS HA H 4.753 0.000 . 783 . 160 VAL N N 120.852 0.000 . 784 . 160 VAL H H 7.811 0.000 . 785 . 160 VAL CA C 61.643 0.033 . 786 . 160 VAL CB C 34.253 0.051 . 787 . 160 VAL HA H 4.016 0.000 . 788 . 160 VAL HB H 1.992 0.000 . 789 . 161 LEU N N 127.087 0.000 . 790 . 161 LEU H H 9.175 0.000 . 791 . 161 LEU CA C 52.489 0.013 . 792 . 161 LEU CB C 39.978 0.236 . 793 . 162 ALA N N 128.072 0.000 . 794 . 162 ALA H H 8.163 0.000 . 795 . 162 ALA CA C 50.810 0.133 . 796 . 162 ALA CB C 19.547 0.147 . 797 . 163 ALA N N 124.134 0.017 . 798 . 163 ALA H H 8.680 0.001 . 799 . 163 ALA CA C 54.993 0.048 . 800 . 163 ALA CB C 19.099 0.036 . 801 . 163 ALA HA H 4.730 0.004 . 802 . 163 ALA HB H 1.172 0.003 1 803 . 164 ASP N N 109.038 0.000 . 804 . 164 ASP H H 7.938 0.000 . 805 . 164 ASP CA C 51.717 0.000 . 806 . 164 ASP CB C 40.442 0.030 . 807 . 164 ASP HA H 4.502 0.007 . 808 . 164 ASP HB2 H 2.824 0.005 . 809 . 164 ASP HB3 H 2.459 0.000 . 810 . 165 THR N N 119.211 0.000 . 811 . 165 THR H H 7.277 0.000 . 812 . 165 THR CA C 63.801 0.000 . 813 . 165 THR CB C 68.191 0.089 . 814 . 165 THR HA H 3.872 0.000 . 815 . 165 THR HB H 3.782 0.002 . 816 . 165 THR HG2 H 1.460 0.000 1 817 . 166 VAL HA H 3.588 0.001 . 818 . 166 VAL HB H 1.855 0.001 . 819 . 166 VAL HG1 H 0.870 0.005 1 820 . 166 VAL HG2 H 0.645 0.001 1 821 . 166 VAL N N 130.697 0.000 . 822 . 166 VAL H H 8.639 0.000 . 823 . 166 VAL CA C 64.499 0.000 . 824 . 166 VAL CB C 30.901 0.000 . 825 . 167 LEU N N 129.384 0.000 . 826 . 167 LEU H H 9.481 0.000 . 827 . 167 LEU CA C 52.020 0.089 . 828 . 167 LEU CB C 39.442 0.066 . 829 . 167 LEU HA H 4.087 0.000 . 830 . 167 LEU HG H 0.856 0.000 . 831 . 167 LEU HD1 H 0.356 0.005 1 832 . 167 LEU HD2 H 0.269 0.004 1 833 . 168 ARG N N 124.790 0.000 . 834 . 168 ARG H H 7.898 0.012 . 835 . 168 ARG CA C 61.115 0.026 . 836 . 168 ARG CB C 31.384 0.013 . 837 . 168 ARG HA H 4.924 0.785 . 838 . 169 ASP N N 109.038 0.000 . 839 . 169 ASP H H 6.618 0.000 . 840 . 169 ASP CA C 50.641 0.021 . 841 . 169 ASP CB C 45.283 0.014 . 842 . 169 ASP HA H 4.821 0.000 . 843 . 170 ILE N N 119.868 0.000 . 844 . 170 ILE H H 7.675 0.000 . 845 . 170 ILE CA C 61.278 0.000 . 846 . 170 ILE CB C 41.425 0.000 . 847 . 170 ILE HA H 3.730 0.000 . 848 . 170 ILE HB H 1.422 0.000 . 849 . 170 ILE HG2 H 0.664 0.233 1 850 . 170 ILE HD1 H -1.743 0.008 1 851 . 171 THR N N 124.134 0.000 . 852 . 171 THR H H 9.001 0.000 . 853 . 171 THR CA C 61.698 0.043 . 854 . 171 THR CB C 71.283 0.043 . 855 . 171 THR HA H 5.163 0.000 . 856 . 171 THR HB H 4.350 0.000 . 857 . 171 THR HG2 H 0.758 0.005 1 858 . 172 ILE N N 127.087 0.000 . 859 . 172 ILE H H 9.007 0.003 . 860 . 172 ILE CA C 60.809 0.000 . 861 . 172 ILE CB C 40.961 0.000 . 862 . 172 ILE HA H 3.539 0.009 . 863 . 172 ILE HG2 H 0.416 0.000 1 864 . 172 ILE HD1 H -0.171 0.000 1 865 . 173 VAL N N 124.297 0.000 . 866 . 173 VAL H H 8.460 0.002 . 867 . 173 VAL HA H 4.811 0.001 . 868 . 174 VAL CA C 61.339 0.000 . 869 . 174 VAL CB C 29.710 0.000 . 870 . 174 VAL N N 127.00 0.000 . 871 . 174 VAL H H 8.065 0.001 . 872 . 174 VAL HA H 4.338 0.000 . 873 . 175 ALA N N 131.681 0.000 . 874 . 175 ALA H H 8.603 0.000 . 875 . 175 ALA CA C 51.710 0.104 . 876 . 175 ALA CB C 19.773 0.052 . 877 . 175 ALA HA H 4.475 0.000 . 878 . 175 ALA HB H 1.422 0.004 1 879 . 176 ASP N N 120.524 0.000 . 880 . 176 ASP H H 9.038 0.000 . 881 . 176 ASP CA C 53.484 0.000 . 882 . 176 ASP CB C 41.112 0.079 . 883 . 176 ASP HA H 3.961 0.003 . 884 . 177 GLY N N 121.837 0.000 . 885 . 177 GLY H H 8.523 0.000 . 886 . 177 GLY CA C 46.448 0.000 . 887 . 178 ASN N N 120.852 0.000 . 888 . 178 ASN H H 8.487 0.000 . 889 . 178 ASN CA C 54.053 0.081 . 890 . 178 ASN CB C 37.397 0.099 . 891 . 178 ASN ND2 N 111.336 0.000 . 892 . 178 ASN HD21 H 7.439 0.000 . 893 . 178 ASN HD22 H 6.753 0.001 . 894 . 178 ASN HA H 4.114 0.001 . 895 . 178 ASN HB2 H 2.954 0.000 . 896 . 179 SER N N 118.227 0.000 . 897 . 179 SER H H 9.385 0.008 . 898 . 179 SER CA C 58.746 0.000 . 899 . 179 SER CB C 67.251 0.000 . 900 . 179 SER HA H 5.215 0.001 . 901 . 179 SER HB2 H 4.232 0.001 . 902 . 179 SER HB3 H 4.039 0.002 . 903 . 180 ASP N N 119.211 0.000 . 904 . 180 ASP H H 8.038 0.000 . 905 . 180 ASP CA C 51.237 0.000 . 906 . 180 ASP CB C 40.618 0.000 . 907 . 180 ASP HA H 5.015 0.005 . 908 . 180 ASP HB2 H 3.315 0.001 . 909 . 180 ASP HB3 H 3.094 0.002 . 910 . 181 PHE N N 117.242 0.000 . 911 . 181 PHE H H 8.087 0.000 . 912 . 181 PHE CA C 60.647 0.080 . 913 . 181 PHE CB C 39.261 0.038 . 914 . 181 PHE HA H 4.653 0.003 . 915 . 181 PHE HZ H 43.623 52.172 . 916 . 182 ALA N N 130.041 0.000 . 917 . 182 ALA H H 8.162 0.002 . 918 . 182 ALA HA H 5.070 0.000 . 919 . 182 ALA HB H 1.309 0.000 1 920 . 182 ALA CA C 50.881 0.000 . 921 . 182 ALA CB C 21.887 0.059 . 922 . 183 GLY N N 109.586 0.155 . 923 . 183 GLY H H 8.608 0.000 . 924 . 183 GLY CA C 45.500 0.106 . 925 . 183 GLY HA2 H 4.554 0.004 . 926 . 183 GLY HA3 H 4.023 0.002 . 927 . 184 THR N N 118.227 0.000 . 928 . 184 THR H H 8.021 0.000 . 929 . 184 THR CA C 61.607 0.074 . 930 . 184 THR CB C 69.889 0.036 . 931 . 184 THR HA H 4.878 0.000 . 932 . 184 THR HB H 3.704 0.000 . 933 . 184 THR HG2 H 0.480 0.000 1 934 . 185 MET N N 123.477 0.000 . 935 . 185 MET H H 8.297 0.007 . 936 . 185 MET CA C 53.920 0.000 . 937 . 185 MET CB C 34.181 0.000 . 938 . 185 MET HA H 4.759 0.000 . 939 . 186 TYR N N 116.422 0.163 . 940 . 186 TYR H H 7.729 0.000 . 941 . 186 TYR HA H 5.335 0.005 . 942 . 186 TYR CA C 54.431 0.000 . 943 . 186 TYR CB C 40.954 0.059 . 944 . 187 VAL N N 121.508 0.000 . 945 . 187 VAL H H 8.683 0.000 . 946 . 187 VAL CA C 60.676 0.000 . 947 . 187 VAL CB C 35.163 0.038 . 948 . 187 VAL HA H 5.114 0.000 . 949 . 187 VAL HB H 1.294 0.000 . 950 . 188 ASP N N 122.493 0.000 . 951 . 188 ASP H H 9.291 0.000 . 952 . 188 ASP CA C 50.922 0.040 . 953 . 188 ASP CB C 45.655 0.103 . 954 . 188 ASP HA H 5.526 0.000 . 955 . 189 ASN N N 120.524 0.000 . 956 . 189 ASN H H 9.187 0.005 . 957 . 189 ASN CA C 54.609 0.053 . 958 . 189 ASN CB C 37.374 0.095 . 959 . 189 ASN ND2 N 112.976 0.000 . 960 . 189 ASN HD21 H 6.815 0.000 . 961 . 189 ASN HD22 H 7.161 0.002 . 962 . 189 ASN HA H 4.247 0.000 . 963 . 190 VAL N N 119.539 0.000 . 964 . 190 VAL H H 8.302 0.000 . 965 . 190 VAL CA C 62.700 0.000 . 966 . 190 VAL CB C 30.660 0.344 . 967 . 190 VAL HA H 3.670 0.000 . 968 . 190 VAL HB H 2.255 0.000 . 969 . 190 VAL HG1 H 1.022 0.000 1 970 . 190 VAL HG2 H 0.625 0.000 1 971 . 191 ARG N N 125.118 0.000 . 972 . 191 ARG H H 9.405 0.000 . 973 . 191 ARG CA C 55.072 0.024 . 974 . 191 ARG CB C 32.419 0.090 . 975 . 191 ARG HA H 4.839 0.064 . 976 . 192 PHE N N 120.524 0.000 . 977 . 192 PHE H H 9.015 0.002 . 978 . 192 PHE CA C 57.536 0.068 . 979 . 192 PHE CB C 40.985 0.186 . 980 . 192 PHE HA H 5.726 0.002 . 981 . 193 GLU N N 118.883 0.000 . 982 . 193 GLU H H 9.226 0.000 . 983 . 193 GLU CA C 55.754 0.050 . 984 . 193 GLU CB C 34.143 0.000 . 985 . 193 GLU HA H 4.875 0.000 . 986 . 193 GLU HB2 H 2.155 0.004 . 987 . 193 GLU HB3 H 2.031 0.002 . 988 . 194 ASN N N 119.540 0.000 . 989 . 194 ASN H H 8.697 0.000 . 990 . 194 ASN CA C 52.224 0.000 . 991 . 194 ASN CB C 41.475 0.060 . 992 . 194 ASN ND2 N 114.289 0.000 . 993 . 194 ASN HD21 H 7.045 0.000 . 994 . 194 ASN HD22 H 7.701 0.000 . 995 . 194 ASN HA H 5.383 0.006 . 996 . 194 ASN HB2 H 3.043 0.000 . 997 . 194 ASN HB3 H 2.891 0.000 . 998 . 195 ASP N N 119.211 0.000 . 999 . 195 ASP H H 8.561 0.000 . 1000 . 195 ASP CA C 54.659 0.000 . 1001 . 195 ASP CB C 41.580 0.036 . 1002 . 195 ASP HA H 4.713 0.006 . 1003 . 195 ASP HB2 H 2.712 0.000 . 1004 . 195 ASP HB3 H 2.613 0.004 . 1005 . 196 SER N N 116.258 0.000 . 1006 . 196 SER H H 8.411 0.000 . 1007 . 196 SER CA C 58.069 0.000 . 1008 . 196 SER CB C 63.772 0.069 . 1009 . 196 SER HA H 3.838 0.000 . 1010 . 197 LEU N N 124.462 0.000 . 1011 . 197 LEU H H 8.385 0.000 . 1012 . 197 LEU CA C 55.243 0.086 . 1013 . 197 LEU CB C 42.160 0.000 . 1014 . 197 LEU HA H 3.756 0.000 . 1015 . 197 LEU HG H 1.304 0.002 . 1016 . 197 LEU HD1 H 0.718 0.094 1 1017 . 197 LEU HD2 H 0.817 0.000 1 1018 . 198 GLU N N 126.759 0.000 . 1019 . 198 GLU H H 7.884 0.000 . 1020 . 198 GLU CA C 57.894 0.000 . 1021 . 198 GLU CB C 31.141 0.000 . stop_ save_