data_19596 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C-terminal disordered region of the pancreatic duodenal homeobox protein 1 ; _BMRB_accession_number 19596 _BMRB_flat_file_name bmr19596.str _Entry_type original _Submission_date 2013-11-01 _Accession_date 2013-11-01 _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 Sahu Debashish . . 2 Bastidas Monique . . 3 Showalter Scott A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 "13C chemical shifts" 261 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-11 original author . stop_ _Original_release_date 2014-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Generating NMR chemical shift assignments of intrinsically disordered proteins using carbon-detected NMR methods.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24333248 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahu Debashish . . 2 Bastidas Monique . . 3 Showalter Scott A. . stop_ _Journal_abbreviation 'Anal. Biochem.' _Journal_name_full 'Analytical biochemistry' _Journal_volume 449C _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17 _Page_last 25 _Year 2013 _Details . loop_ _Keyword 'amino-acid filtered NMR' 'carbon detect NMR' 'intrinsically disordered proteins' Pdx1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pdx1c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'c-terminal of pancreatic duodenal homeobox protein 1' $pdx1c stop_ _System_molecular_weight 8088.9849 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pdx1c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pdx1c _Molecular_mass 8088.9849 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GPGEEDKKRGGGTAVGGGGV AEPEQDCAVTSGEELLALPP PPPPGGAVPPAAPVAAREGR LPPGLSASPQPSSVAPRRPQ EPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 GLY 2 202 PRO 3 203 GLY 4 204 GLU 5 205 GLU 6 206 ASP 7 207 LYS 8 208 LYS 9 209 ARG 10 210 GLY 11 211 GLY 12 212 GLY 13 213 THR 14 214 ALA 15 215 VAL 16 216 GLY 17 217 GLY 18 218 GLY 19 219 GLY 20 220 VAL 21 221 ALA 22 222 GLU 23 223 PRO 24 224 GLU 25 225 GLN 26 226 ASP 27 227 CYS 28 228 ALA 29 229 VAL 30 230 THR 31 231 SER 32 232 GLY 33 233 GLU 34 234 GLU 35 235 LEU 36 236 LEU 37 237 ALA 38 238 LEU 39 239 PRO 40 240 PRO 41 241 PRO 42 242 PRO 43 243 PRO 44 244 PRO 45 245 GLY 46 246 GLY 47 247 ALA 48 248 VAL 49 249 PRO 50 250 PRO 51 251 ALA 52 252 ALA 53 253 PRO 54 254 VAL 55 255 ALA 56 256 ALA 57 257 ARG 58 258 GLU 59 259 GLY 60 260 ARG 61 261 LEU 62 262 PRO 63 263 PRO 64 264 GLY 65 265 LEU 66 266 SER 67 267 ALA 68 268 SER 69 269 PRO 70 270 GLN 71 271 PRO 72 272 SER 73 273 SER 74 274 VAL 75 275 ALA 76 276 PRO 77 277 ARG 78 278 ARG 79 279 PRO 80 280 GLN 81 281 GLU 82 282 PRO 83 283 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 DBJ BAG74161 "pancreatic and duodenal homeobox 1 [synthetic construct]" 96.39 283 100.00 100.00 6.59e-42 EMBL CAA68169 "insulin promoter factor 1 (IPF-1) [Homo sapiens]" 96.39 283 100.00 100.00 6.59e-42 GB AAA74012 "insulin promoter factor 1 [Homo sapiens]" 96.39 283 100.00 100.00 6.59e-42 GB AAA88820 "insulin promoter factor 1 [Homo sapiens]" 96.39 283 100.00 100.00 6.59e-42 GB AAB47101 "insulin promoter factor 1 [Homo sapiens]" 96.39 283 100.00 100.00 6.59e-42 GB AAB88463 "insulin promoter factor 1 [Homo sapiens]" 96.39 283 100.00 100.00 6.59e-42 GB AAC05157 "insulin upstream factor 1 [Homo sapiens]" 96.39 283 97.50 97.50 1.19e-40 REF NP_000200 "pancreas/duodenum homeobox protein 1 [Homo sapiens]" 96.39 283 100.00 100.00 6.59e-42 REF NP_001074947 "pancreas/duodenum homeobox protein 1 [Pan troglodytes]" 96.39 283 100.00 100.00 6.59e-42 REF XP_001096758 "PREDICTED: pancreas/duodenum homeobox protein 1-like [Macaca mulatta]" 96.39 281 97.50 97.50 9.65e-39 REF XP_002748960 "PREDICTED: pancreas/duodenum homeobox protein 1 [Callithrix jacchus]" 96.39 282 97.50 97.50 1.25e-40 REF XP_002824168 "PREDICTED: pancreas/duodenum homeobox protein 1 [Pongo abelii]" 96.39 283 98.75 100.00 9.08e-42 SP A1YF08 "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" 96.39 284 100.00 100.00 8.09e-42 SP A1YG85 "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" 96.39 283 100.00 100.00 7.99e-42 SP A2T756 "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" 96.39 283 100.00 100.00 6.59e-42 SP P52945 "RecName: Full=Pancreas/duodenum homeobox protein 1; Short=PDX-1; AltName: Full=Glucose-sensitive factor; Short=GSF; AltName: Fu" 96.39 283 100.00 100.00 6.59e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pdx1c human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $pdx1c 'recombinant technology' . Escherichia coli . pET49-b 'artifical gene subcloned into Xma1 and EcoRI sites in pET49-b plasmid' 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 $pdx1c 0.8 mM '[U-99% 13C; U-99% 15N]' 'cacodylate buffer pH 6.5' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_(HN-flip)N(CA)CON_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HN-flip)N(CA)CON' _Sample_label $sample_1 save_ save_3D_(HN-flip)N(CA)NCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HN-flip)N(CA)NCO' _Sample_label $sample_1 save_ save_2D_(HN-flip)CON_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HN-flip)CON' _Sample_label $sample_1 save_ save_2D_(HACA)CON_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HACA)CON' _Sample_label $sample_1 save_ save_2D_CACON_THR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACON THR' _Sample_label $sample_1 save_ save_2D_CANCO_THR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO THR' _Sample_label $sample_1 save_ save_2D_CACON_TAVI_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACON TAVI' _Sample_label $sample_1 save_ save_2D_CANCO_TAVI_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO TAVI' _Sample_label $sample_1 save_ save_2D_CACON_SER_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACON SER' _Sample_label $sample_1 save_ save_2D_CANCO_SER_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO SER' _Sample_label $sample_1 save_ save_2D_CACON_LEU/ALA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACON LEU/ALA' _Sample_label $sample_1 save_ save_2D_CANCO_LEU/ALA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO LEU/ALA' _Sample_label $sample_1 save_ save_2D_CACON_ALA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACON ALA' _Sample_label $sample_1 save_ save_2D_CANCO_ALA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO ALA' _Sample_label $sample_1 save_ save_2D_CACON_GLY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACON GLY' _Sample_label $sample_1 save_ save_2D_CANCO_GLY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO GLY' _Sample_label $sample_1 save_ save_2D_CACON_GLU_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACON GLU' _Sample_label $sample_1 save_ save_2D_CANCO_GLU_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO GLU' _Sample_label $sample_1 save_ save_2D_CANCO_ASP_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CANCO ASP' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D (HN-flip)N(CA)CON' '3D (HN-flip)N(CA)NCO' '2D (HN-flip)CON' '2D (HACA)CON' '2D CACON THR' '2D CANCO THR' '2D CACON TAVI' '2D CANCO TAVI' '2D CACON SER' '2D CANCO SER' '2D CACON LEU/ALA' '2D CANCO LEU/ALA' '2D CACON ALA' '2D CANCO ALA' '2D CACON GLY' '2D CANCO GLY' '2D CACON GLU' '2D CANCO GLU' '2D CANCO ASP' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'c-terminal of pancreatic duodenal homeobox protein 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.313 0.000 1 2 2 2 PRO HB2 H 2.192 0.000 2 3 2 2 PRO HB3 H 2.192 0.000 2 4 2 2 PRO HG2 H 1.777 0.000 2 5 2 2 PRO HG3 H 1.777 0.000 2 6 2 2 PRO HD2 H 3.476 0.000 2 7 2 2 PRO HD3 H 3.476 0.000 2 8 2 2 PRO C C 174.972 0.003 1 9 3 3 GLY HA2 H 3.827 0.000 2 10 3 3 GLY HA3 H 3.827 0.000 2 11 3 3 GLY C C 171.865 0.006 1 12 3 3 GLY CA C 42.663 0.000 1 13 3 3 GLY N N 109.747 0.000 1 14 4 4 GLU N N 120.257 0.012 1 15 5 5 GLU HA H 4.171 0.004 1 16 5 5 GLU HB2 H 2.057 0.000 2 17 5 5 GLU HB3 H 2.057 0.000 2 18 5 5 GLU C C 173.832 0.003 1 19 5 5 GLU CA C 53.903 0.000 1 20 5 5 GLU CB C 27.168 0.000 1 21 5 5 GLU CG C 33.411 0.000 1 22 5 5 GLU N N 121.216 0.000 1 23 6 6 ASP HA H 4.407 0.000 1 24 6 6 ASP C C 173.930 0.007 1 25 6 6 ASP CA C 51.787 0.000 1 26 6 6 ASP CB C 37.547 0.000 1 27 6 6 ASP N N 121.154 0.035 1 28 7 7 LYS HA H 4.134 0.000 1 29 7 7 LYS HG2 H 1.514 0.000 2 30 7 7 LYS HG3 H 1.514 0.000 2 31 7 7 LYS HE2 H 2.850 0.000 2 32 7 7 LYS HE3 H 2.850 0.000 2 33 7 7 LYS C C 174.179 0.017 1 34 7 7 LYS CA C 53.737 0.000 1 35 7 7 LYS CB C 29.802 0.000 1 36 7 7 LYS CG C 21.609 0.000 1 37 7 7 LYS CD C 25.847 0.000 1 38 7 7 LYS CE C 39.136 0.000 1 39 7 7 LYS N N 121.498 0.016 1 40 8 8 LYS HA H 4.134 0.000 1 41 8 8 LYS HG2 H 1.540 0.000 2 42 8 8 LYS HG3 H 1.540 0.000 2 43 8 8 LYS HE2 H 2.863 0.000 2 44 8 8 LYS HE3 H 2.863 0.000 2 45 8 8 LYS C C 174.140 0.003 1 46 8 8 LYS CA C 53.953 0.000 1 47 8 8 LYS CB C 29.528 0.000 1 48 8 8 LYS CG C 21.909 0.000 1 49 8 8 LYS CE C 39.185 0.000 1 50 8 8 LYS N N 121.307 0.032 1 51 9 9 ARG HA H 4.186 0.000 1 52 9 9 ARG HB2 H 1.714 0.000 2 53 9 9 ARG HB3 H 1.714 0.000 2 54 9 9 ARG HD2 H 3.077 0.000 2 55 9 9 ARG HD3 H 3.077 0.000 2 56 9 9 ARG C C 174.200 0.003 1 57 9 9 ARG CA C 53.305 0.000 1 58 9 9 ARG CB C 27.665 0.000 1 59 9 9 ARG CG C 24.249 0.000 1 60 9 9 ARG CD C 40.399 0.000 1 61 9 9 ARG N N 121.706 0.022 1 62 10 10 GLY HA2 H 3.852 0.000 2 63 10 10 GLY HA3 H 3.852 0.000 2 64 10 10 GLY C C 172.063 0.002 1 65 10 10 GLY N N 109.943 0.016 1 66 11 11 GLY N N 108.626 0.000 1 67 12 12 GLY HA2 H 3.897 0.000 2 68 12 12 GLY HA3 H 3.897 0.000 2 69 12 12 GLY C C 171.676 0.010 1 70 12 12 GLY CA C 42.345 0.000 1 71 12 12 GLY N N 108.765 0.000 1 72 13 13 THR HA H 4.152 0.002 1 73 13 13 THR HG2 H 1.069 0.000 1 74 13 13 THR C C 171.688 0.003 1 75 13 13 THR CA C 58.860 0.000 1 76 13 13 THR CB C 66.969 0.000 1 77 13 13 THR CG2 C 18.586 0.000 1 78 13 13 THR N N 113.616 0.038 1 79 14 14 ALA HA H 4.245 0.000 1 80 14 14 ALA HB H 1.245 0.000 1 81 14 14 ALA C C 175.067 0.003 1 82 14 14 ALA CA C 49.580 0.000 1 83 14 14 ALA CB C 16.163 0.000 1 84 14 14 ALA N N 126.650 0.036 1 85 15 15 VAL HA H 3.980 0.000 1 86 15 15 VAL HB H 1.956 0.001 1 87 15 15 VAL HG1 H 0.816 0.000 2 88 15 15 VAL HG2 H 0.816 0.000 2 89 15 15 VAL C C 174.205 0.002 1 90 15 15 VAL CA C 59.605 0.000 1 91 15 15 VAL CB C 29.693 0.000 1 92 15 15 VAL CG1 C 19.849 0.000 2 93 15 15 VAL CG2 C 19.849 0.000 2 94 15 15 VAL N N 119.507 0.015 1 95 16 16 GLY HA2 H 3.877 0.002 2 96 16 16 GLY HA3 H 3.877 0.002 2 97 16 16 GLY C C 172.076 0.001 1 98 16 16 GLY CA C 42.399 0.000 1 99 16 16 GLY N N 112.603 0.030 1 100 17 17 GLY HA2 H 3.868 0.000 2 101 17 17 GLY HA3 H 3.868 0.000 2 102 17 17 GLY C C 172.185 0.001 1 103 17 17 GLY N N 108.816 0.069 1 104 18 18 GLY C C 171.985 0.000 1 105 18 18 GLY N N 108.696 0.018 1 106 19 19 GLY HA2 H 3.840 0.000 2 107 19 19 GLY HA3 H 3.840 0.000 2 108 19 19 GLY C C 171.250 0.004 1 109 19 19 GLY CA C 42.199 0.000 1 110 19 19 GLY N N 108.765 0.000 1 111 20 20 VAL HA H 4.010 0.000 1 112 20 20 VAL HB H 1.939 0.000 1 113 20 20 VAL HG1 H 0.785 0.000 2 114 20 20 VAL HG2 H 0.785 0.000 2 115 20 20 VAL C C 173.033 0.004 1 116 20 20 VAL CA C 58.711 0.000 1 117 20 20 VAL CB C 29.942 0.000 1 118 20 20 VAL CG1 C 19.736 0.000 2 119 20 20 VAL CG2 C 19.736 0.000 2 120 20 20 VAL N N 118.964 0.019 1 121 21 21 ALA HA H 4.206 0.000 1 122 21 21 ALA HB H 1.254 0.000 1 123 21 21 ALA C C 174.543 0.004 1 124 21 21 ALA CA C 49.315 0.000 1 125 21 21 ALA CB C 16.317 0.000 1 126 21 21 ALA N N 127.900 0.048 1 127 22 22 GLU HA H 4.413 0.000 1 128 22 22 GLU HB2 H 2.104 0.000 2 129 22 22 GLU HB3 H 2.104 0.000 2 130 22 22 GLU C C 171.855 0.003 1 131 22 22 GLU CA C 51.464 0.000 1 132 22 22 GLU CB C 26.563 0.000 1 133 22 22 GLU CG C 32.956 0.000 1 134 22 22 GLU N N 121.723 0.029 1 135 23 23 PRO HA H 4.309 0.000 1 136 23 23 PRO HB2 H 2.104 0.000 2 137 23 23 PRO HB3 H 2.104 0.000 2 138 23 23 PRO HG2 H 1.764 0.000 2 139 23 23 PRO HG3 H 1.764 0.000 2 140 23 23 PRO HD2 H 3.606 0.000 2 141 23 23 PRO HD3 H 3.606 0.000 2 142 23 23 PRO C C 174.260 0.012 1 143 23 23 PRO CA C 60.340 0.000 1 144 23 23 PRO CB C 29.035 0.000 1 145 23 23 PRO CG C 24.612 0.000 1 146 23 23 PRO CD C 47.688 0.000 1 147 23 23 PRO N N 136.932 0.010 1 148 24 24 GLU HA H 4.186 0.000 1 149 24 24 GLU HB2 H 2.052 0.000 2 150 24 24 GLU HB3 H 2.052 0.000 2 151 24 24 GLU C C 173.848 0.014 1 152 24 24 GLU CA C 53.882 0.000 1 153 24 24 GLU CB C 27.177 0.000 1 154 24 24 GLU CG C 33.371 0.000 1 155 24 24 GLU N N 120.829 0.035 1 156 25 25 GLN HA H 4.180 0.000 1 157 25 25 GLN HB2 H 2.179 0.000 2 158 25 25 GLN HB3 H 2.179 0.000 2 159 25 25 GLN C C 172.811 0.001 1 160 25 25 GLN CA C 52.896 0.000 1 161 25 25 GLN CB C 26.887 0.000 1 162 25 25 GLN CG C 30.821 0.000 1 163 25 25 GLN N N 121.010 0.003 1 164 26 26 ASP HA H 4.492 0.000 1 165 26 26 ASP HB2 H 2.429 0.000 2 166 26 26 ASP HB3 H 2.429 0.000 2 167 26 26 ASP C C 173.348 0.005 1 168 26 26 ASP CA C 51.432 0.000 1 169 26 26 ASP CB C 38.283 0.000 1 170 26 26 ASP N N 121.787 0.027 1 171 27 27 CYS HA H 4.354 0.000 1 172 27 27 CYS HB2 H 2.928 0.000 2 173 27 27 CYS HB3 H 2.928 0.000 2 174 27 27 CYS C C 171.738 0.002 1 175 27 27 CYS CA C 55.044 0.000 1 176 27 27 CYS CB C 31.588 0.000 1 177 27 27 CYS N N 120.144 0.039 1 178 28 28 ALA HA H 4.240 0.000 1 179 28 28 ALA HB H 1.247 0.000 1 180 28 28 ALA C C 174.852 0.003 1 181 28 28 ALA CA C 49.838 0.000 1 182 28 28 ALA CB C 16.351 0.000 1 183 28 28 ALA N N 125.953 0.026 1 184 29 29 VAL HA H 4.053 0.004 1 185 29 29 VAL HB H 1.985 0.003 1 186 29 29 VAL HG1 H 0.815 0.001 2 187 29 29 VAL HG2 H 0.815 0.001 2 188 29 29 VAL C C 173.813 0.003 1 189 29 29 VAL CA C 59.497 0.000 1 190 29 29 VAL CB C 29.729 0.000 1 191 29 29 VAL CG1 C 19.955 0.000 2 192 29 29 VAL CG2 C 19.955 0.000 2 193 29 29 VAL N N 119.185 0.019 1 194 30 30 THR HA H 4.200 0.000 1 195 30 30 THR HG2 H 1.072 0.000 1 196 30 30 THR C C 171.836 0.006 1 197 30 30 THR CA C 58.856 0.000 1 198 30 30 THR CB C 66.926 0.000 1 199 30 30 THR CG2 C 18.586 0.000 1 200 30 30 THR N N 117.650 0.105 1 201 31 31 SER HA H 4.366 0.000 1 202 31 31 SER C C 172.342 0.004 1 203 31 31 SER CA C 55.591 0.000 1 204 31 31 SER N N 118.173 0.026 1 205 32 32 GLY HA2 H 3.857 0.009 2 206 32 32 GLY HA3 H 3.857 0.009 2 207 32 32 GLY C C 171.805 0.003 1 208 32 32 GLY CA C 42.668 0.000 1 209 32 32 GLY N N 111.033 0.013 1 210 33 33 GLU HA H 4.154 0.000 1 211 33 33 GLU HB2 H 2.052 0.000 2 212 33 33 GLU HB3 H 2.052 0.000 2 213 33 33 GLU C C 174.101 0.002 1 214 33 33 GLU CA C 53.877 0.073 1 215 33 33 GLU CB C 27.054 0.166 1 216 33 33 GLU CG C 33.365 0.038 1 217 33 33 GLU N N 120.633 0.055 1 218 34 34 GLU HA H 4.130 0.011 1 219 34 34 GLU HB2 H 2.070 0.002 2 220 34 34 GLU HB3 H 2.070 0.002 2 221 34 34 GLU C C 173.848 0.005 1 222 34 34 GLU CA C 54.205 0.000 1 223 34 34 GLU CB C 26.786 0.000 1 224 34 34 GLU CG C 33.236 0.000 1 225 34 34 GLU N N 121.739 0.117 1 226 35 35 LEU HA H 4.206 0.000 1 227 35 35 LEU HB2 H 1.417 0.000 2 228 35 35 LEU HB3 H 1.417 0.000 2 229 35 35 LEU HD1 H 0.766 0.000 2 230 35 35 LEU HD2 H 0.766 0.000 2 231 35 35 LEU C C 174.556 0.005 1 232 35 35 LEU CA C 52.396 0.000 1 233 35 35 LEU CB C 39.050 0.000 1 234 35 35 LEU CG C 23.691 0.000 1 235 35 35 LEU CD1 C 21.359 0.000 2 236 35 35 LEU CD2 C 21.359 0.000 2 237 35 35 LEU N N 122.829 0.053 1 238 36 36 LEU HA H 4.199 0.000 1 239 36 36 LEU HB2 H 1.487 0.000 2 240 36 36 LEU HB3 H 1.487 0.000 2 241 36 36 LEU HD1 H 0.763 0.000 2 242 36 36 LEU HD2 H 0.763 0.000 2 243 36 36 LEU C C 174.001 0.002 1 244 36 36 LEU CA C 52.083 0.000 1 245 36 36 LEU CB C 39.416 0.000 1 246 36 36 LEU CG C 23.353 1.129 1 247 36 36 LEU CD1 C 20.893 1.129 2 248 36 36 LEU CD2 C 20.893 1.129 2 249 36 36 LEU N N 122.413 0.015 1 250 37 37 ALA HA H 4.199 0.000 1 251 37 37 ALA HB H 1.213 0.000 1 252 37 37 ALA C C 174.345 0.001 1 253 37 37 ALA CA C 49.120 0.000 1 254 37 37 ALA CB C 16.224 0.000 1 255 37 37 ALA N N 124.527 0.044 1 256 38 38 LEU HA H 4.480 0.000 1 257 38 38 LEU HB2 H 1.483 0.000 2 258 38 38 LEU HB3 H 1.483 0.000 2 259 38 38 LEU HD1 H 0.794 0.000 2 260 38 38 LEU HD2 H 0.794 0.000 2 261 38 38 LEU C C 172.075 0.007 1 262 38 38 LEU CA C 49.993 0.000 1 263 38 38 LEU CB C 38.931 0.000 1 264 38 38 LEU CG C 23.368 0.000 1 265 38 38 LEU CD1 C 20.705 0.000 2 266 38 38 LEU CD2 C 20.705 0.000 2 267 38 38 LEU N N 123.029 0.011 1 268 39 39 PRO N N 137.449 0.022 1 269 42 42 PRO HA H 4.579 0.000 1 270 42 42 PRO HB2 H 2.146 0.000 2 271 42 42 PRO HB3 H 2.146 0.000 2 272 42 42 PRO HG2 H 1.770 0.000 2 273 42 42 PRO HG3 H 1.770 0.000 2 274 42 42 PRO HD2 H 3.572 0.000 2 275 42 42 PRO HD3 H 3.572 0.000 2 276 42 42 PRO C C 172.309 0.002 1 277 43 43 PRO N N 135.696 0.005 1 278 44 44 PRO HA H 4.316 0.000 1 279 44 44 PRO HB2 H 2.130 0.000 2 280 44 44 PRO HB3 H 2.130 0.000 2 281 44 44 PRO HG2 H 1.816 0.000 2 282 44 44 PRO HG3 H 1.816 0.000 2 283 44 44 PRO HD2 H 3.603 0.000 2 284 44 44 PRO HD3 H 3.603 0.000 2 285 44 44 PRO C C 175.089 0.001 1 286 44 44 PRO CA C 60.576 0.000 1 287 44 44 PRO CB C 28.874 0.000 1 288 44 44 PRO CG C 24.342 0.000 1 289 44 44 PRO CD C 47.561 0.000 1 290 45 45 GLY HA2 H 3.866 0.000 2 291 45 45 GLY HA3 H 3.866 0.000 2 292 45 45 GLY C C 171.945 0.024 1 293 45 45 GLY CA C 42.396 0.007 1 294 45 45 GLY N N 109.426 0.028 1 295 46 46 GLY HA2 H 3.819 0.000 2 296 46 46 GLY HA3 H 3.819 0.000 2 297 46 46 GLY C C 170.870 0.001 1 298 46 46 GLY CA C 42.074 0.000 1 299 46 46 GLY N N 108.645 0.052 1 300 47 47 ALA HA H 4.220 0.000 1 301 47 47 ALA HB H 1.213 0.000 1 302 47 47 ALA C C 174.755 0.001 1 303 47 47 ALA CA C 49.306 0.000 1 304 47 47 ALA CB C 16.310 0.000 1 305 47 47 ALA N N 123.473 0.016 1 306 48 48 VAL HA H 4.273 0.000 1 307 48 48 VAL HB H 1.944 0.000 1 308 48 48 VAL HG1 H 0.827 0.000 2 309 48 48 VAL HG2 H 0.827 0.000 2 310 48 48 VAL C C 171.504 0.002 1 311 48 48 VAL CA C 56.846 0.000 1 312 48 48 VAL CB C 29.589 0.000 1 313 48 48 VAL CG1 C 19.618 0.000 2 314 48 48 VAL CG2 C 19.618 0.000 2 315 48 48 VAL N N 121.382 0.011 1 316 49 49 PRO HA H 4.556 0.000 1 317 49 49 PRO HB2 H 2.065 0.000 2 318 49 49 PRO HB3 H 2.065 0.000 2 319 49 49 PRO HG2 H 1.832 0.000 2 320 49 49 PRO HG3 H 1.832 0.000 2 321 49 49 PRO HD2 H 3.589 0.000 2 322 49 49 PRO HD3 H 3.589 0.000 2 323 49 49 PRO C C 172.018 0.003 1 324 49 49 PRO N N 141.295 0.057 1 325 50 50 PRO HA H 4.287 0.004 1 326 50 50 PRO HB2 H 2.070 0.063 2 327 50 50 PRO HB3 H 2.070 0.063 2 328 50 50 PRO HG2 H 1.807 0.006 2 329 50 50 PRO HG3 H 1.807 0.006 2 330 50 50 PRO HD2 H 3.591 0.000 2 331 50 50 PRO HD3 H 3.591 0.000 2 332 50 50 PRO C C 173.820 0.001 1 333 50 50 PRO CA C 59.678 0.000 1 334 50 50 PRO CB C 28.972 0.000 1 335 50 50 PRO CG C 24.189 0.000 1 336 50 50 PRO CD C 47.564 0.000 1 337 50 50 PRO N N 135.028 0.000 1 338 51 51 ALA HA H 4.140 0.000 1 339 51 51 ALA HB H 1.231 0.000 1 340 51 51 ALA C C 174.399 0.001 1 341 51 51 ALA CA C 49.279 0.000 1 342 51 51 ALA CB C 16.263 0.000 1 343 51 51 ALA N N 124.219 0.063 1 344 52 52 ALA HA H 4.442 0.000 1 345 52 52 ALA HB H 1.223 0.000 1 346 52 52 ALA C C 172.782 0.003 1 347 52 52 ALA CA C 47.467 0.000 1 348 52 52 ALA CB C 15.094 0.000 1 349 52 52 ALA N N 124.690 0.019 1 350 53 53 PRO HA H 4.319 0.000 1 351 53 53 PRO HB2 H 2.101 0.000 2 352 53 53 PRO HB3 H 2.101 0.000 2 353 53 53 PRO HG2 H 1.783 0.000 2 354 53 53 PRO HG3 H 1.783 0.000 2 355 53 53 PRO HD2 H 3.594 0.000 2 356 53 53 PRO HD3 H 3.594 0.000 2 357 53 53 PRO C C 174.247 0.005 1 358 53 53 PRO CA C 59.903 0.000 1 359 53 53 PRO CB C 29.106 0.000 1 360 53 53 PRO CG C 24.503 0.000 1 361 53 53 PRO CD C 47.587 0.000 1 362 53 53 PRO N N 135.493 0.023 1 363 54 54 VAL HA H 3.913 0.000 1 364 54 54 VAL HB H 1.924 0.000 1 365 54 54 VAL HG1 H 0.822 0.000 2 366 54 54 VAL HG2 H 0.822 0.000 2 367 54 54 VAL C C 173.327 0.002 1 368 54 54 VAL CA C 59.717 0.000 1 369 54 54 VAL CB C 29.773 0.000 1 370 54 54 VAL CG1 C 19.866 0.000 2 371 54 54 VAL CG2 C 19.866 0.000 2 372 54 54 VAL N N 120.546 0.037 1 373 55 55 ALA HA H 4.162 0.000 1 374 55 55 ALA HB H 1.245 0.000 1 375 55 55 ALA C C 174.697 0.001 1 376 55 55 ALA CA C 49.469 0.000 1 377 55 55 ALA CB C 16.226 0.000 1 378 55 55 ALA N N 127.687 0.008 1 379 56 56 ALA HA H 4.157 0.000 1 380 56 56 ALA HB H 1.251 0.000 1 381 56 56 ALA C C 175.116 0.000 1 382 56 56 ALA CA C 49.555 0.000 1 383 56 56 ALA CB C 16.146 0.000 1 384 56 56 ALA N N 123.422 0.018 1 385 57 57 ARG HA H 4.223 0.004 1 386 57 57 ARG HB2 H 1.683 0.006 2 387 57 57 ARG HB3 H 1.683 0.006 2 388 57 57 ARG HG2 H 1.559 0.000 2 389 57 57 ARG HG3 H 1.559 0.000 2 390 57 57 ARG HD2 H 3.074 0.000 2 391 57 57 ARG HD3 H 3.074 0.000 2 392 57 57 ARG C C 173.665 0.003 1 393 57 57 ARG CA C 53.232 0.000 1 394 57 57 ARG CB C 27.865 0.000 1 395 57 57 ARG CG C 23.860 0.000 1 396 57 57 ARG CD C 40.407 0.000 1 397 57 57 ARG N N 120.249 0.013 1 398 58 58 GLU HA H 4.159 0.000 1 399 58 58 GLU HB2 H 2.078 0.000 2 400 58 58 GLU HB3 H 2.078 0.000 2 401 58 58 GLU C C 174.146 0.002 1 402 58 58 GLU CA C 53.832 0.000 1 403 58 58 GLU CB C 27.091 0.000 1 404 58 58 GLU CG C 33.341 0.000 1 405 58 58 GLU N N 121.605 0.077 1 406 59 59 GLY HA2 H 3.815 0.000 2 407 59 59 GLY HA3 H 3.815 0.000 2 408 59 59 GLY C C 171.147 0.002 1 409 59 59 GLY CA C 42.356 0.000 1 410 59 59 GLY N N 109.779 0.018 1 411 60 60 ARG HA H 4.232 0.000 1 412 60 60 ARG HB2 H 1.622 0.000 2 413 60 60 ARG HB3 H 1.622 0.000 2 414 60 60 ARG HD2 H 3.060 0.000 2 415 60 60 ARG HD3 H 3.060 0.000 2 416 60 60 ARG C C 173.357 0.003 1 417 60 60 ARG CA C 52.737 0.000 1 418 60 60 ARG CB C 27.867 0.000 1 419 60 60 ARG CG C 23.823 0.000 1 420 60 60 ARG CD C 40.428 0.000 1 421 60 60 ARG N N 120.174 0.021 1 422 61 61 LEU HA H 4.473 0.000 1 423 61 61 LEU HB2 H 1.481 0.000 2 424 61 61 LEU HB3 H 1.481 0.000 2 425 61 61 LEU HD1 H 0.776 0.000 2 426 61 61 LEU HD2 H 0.776 0.000 2 427 61 61 LEU C C 172.008 0.003 1 428 61 61 LEU CA C 49.981 0.000 1 429 61 61 LEU CB C 38.852 0.000 1 430 61 61 LEU CG C 23.877 0.000 1 431 61 61 LEU CD1 C 20.716 0.000 2 432 61 61 LEU CD2 C 20.716 0.000 2 433 61 61 LEU N N 124.959 0.026 1 434 62 62 PRO N N 137.336 0.039 1 435 63 63 PRO HA H 4.280 0.000 1 436 63 63 PRO HB2 H 2.133 0.000 2 437 63 63 PRO HB3 H 2.133 0.000 2 438 63 63 PRO HG2 H 1.783 0.000 2 439 63 63 PRO HG3 H 1.783 0.000 2 440 63 63 PRO HD2 H 3.580 0.000 2 441 63 63 PRO HD3 H 3.580 0.000 2 442 63 63 PRO C C 174.979 0.001 1 443 63 63 PRO CA C 60.564 0.000 1 444 63 63 PRO CB C 29.093 0.000 1 445 63 63 PRO CG C 24.499 0.000 1 446 63 63 PRO CD C 47.577 0.000 1 447 64 64 GLY HA2 H 3.806 0.000 2 448 64 64 GLY HA3 H 3.806 0.000 2 449 64 64 GLY C C 171.528 0.002 1 450 64 64 GLY CA C 42.384 0.000 1 451 64 64 GLY N N 108.686 0.014 1 452 65 65 LEU HA H 4.274 0.000 1 453 65 65 LEU HB2 H 1.467 0.000 2 454 65 65 LEU HB3 H 1.467 0.000 2 455 65 65 LEU HD1 H 0.776 0.000 2 456 65 65 LEU HD2 H 0.776 0.000 2 457 65 65 LEU C C 174.724 0.002 1 458 65 65 LEU CA C 52.097 0.000 1 459 65 65 LEU CB C 39.701 0.000 1 460 65 65 LEU CG C 23.776 0.000 1 461 65 65 LEU CD1 C 21.090 0.000 2 462 65 65 LEU CD2 C 21.090 0.000 2 463 65 65 LEU N N 121.444 0.012 1 464 66 66 SER HA H 4.306 0.000 1 465 66 66 SER C C 171.287 0.003 1 466 66 66 SER CA C 55.316 0.000 1 467 66 66 SER N N 116.325 0.017 1 468 67 67 ALA HA H 4.248 0.000 1 469 67 67 ALA HB H 1.263 0.000 1 470 67 67 ALA C C 174.666 0.001 1 471 67 67 ALA CA C 49.385 0.000 1 472 67 67 ALA CB C 16.445 0.000 1 473 67 67 ALA N N 125.721 0.016 1 474 68 68 SER HA H 4.595 0.000 1 475 68 68 SER C C 169.828 0.002 1 476 68 68 SER CA C 53.537 0.000 1 477 68 68 SER N N 116.600 0.019 1 478 69 69 PRO HA H 4.302 0.000 1 479 69 69 PRO HB2 H 2.101 0.000 2 480 69 69 PRO HB3 H 2.101 0.000 2 481 69 69 PRO HG2 H 1.790 0.000 2 482 69 69 PRO HG3 H 1.790 0.000 2 483 69 69 PRO HD2 H 3.610 0.000 2 484 69 69 PRO HD3 H 3.610 0.000 2 485 69 69 PRO C C 174.043 0.004 1 486 69 69 PRO N N 137.802 0.012 1 487 70 70 GLN HA H 4.474 0.000 1 488 70 70 GLN HB2 H 1.877 0.000 2 489 70 70 GLN HB3 H 1.877 0.000 2 490 70 70 GLN HG2 H 2.265 0.000 2 491 70 70 GLN HG3 H 2.265 0.000 2 492 70 70 GLN C C 171.500 0.000 1 493 70 70 GLN CA C 50.697 0.000 1 494 70 70 GLN CB C 30.468 0.000 1 495 70 70 GLN CG C 26.205 0.000 1 496 70 70 GLN N N 121.676 0.037 5 497 71 71 PRO HA H 4.338 0.010 1 498 71 71 PRO HB2 H 2.088 0.000 2 499 71 71 PRO HB3 H 2.088 0.000 2 500 71 71 PRO HG2 H 1.803 0.000 2 501 71 71 PRO HG3 H 1.803 0.000 2 502 71 71 PRO HD2 H 3.599 0.000 2 503 71 71 PRO HD3 H 3.599 0.000 2 504 71 71 PRO C C 174.275 0.002 1 505 71 71 PRO CA C 60.435 0.000 1 506 71 71 PRO CB C 29.044 0.000 1 507 71 71 PRO CG C 24.366 0.000 1 508 71 71 PRO CD C 47.804 0.000 1 509 72 72 SER HA H 4.321 0.000 1 510 72 72 SER HB2 H 3.725 0.000 2 511 72 72 SER HB3 H 3.725 0.000 2 512 72 72 SER C C 172.011 0.002 1 513 72 72 SER CA C 55.568 0.000 1 514 72 72 SER N N 115.844 0.029 1 515 73 73 SER HA H 4.362 0.000 1 516 73 73 SER HB2 H 3.826 0.000 2 517 73 73 SER HB3 H 3.826 0.000 2 518 73 73 SER C C 171.571 0.004 1 519 73 73 SER CA C 55.423 0.000 1 520 73 73 SER N N 117.632 0.028 1 521 74 74 VAL HA H 4.041 0.000 1 522 74 74 VAL HB H 1.934 0.000 1 523 74 74 VAL HG1 H 0.783 0.000 2 524 74 74 VAL HG2 H 0.783 0.000 2 525 74 74 VAL C C 172.780 0.001 1 526 74 74 VAL CA C 58.877 0.000 1 527 74 74 VAL CB C 29.654 0.000 1 528 74 74 VAL CG1 C 19.635 0.000 2 529 74 74 VAL CG2 C 19.635 0.000 2 530 74 74 VAL N N 121.033 0.015 1 531 75 75 ALA HA H 4.453 0.000 1 532 75 75 ALA HB H 1.221 0.000 1 533 75 75 ALA C C 172.598 0.002 1 534 75 75 ALA CA C 47.562 0.000 1 535 75 75 ALA CB C 15.139 0.000 1 536 75 75 ALA N N 129.198 0.016 1 537 76 76 PRO N N 135.288 0.015 1 538 77 77 ARG HA H 4.217 0.002 1 539 77 77 ARG HB2 H 1.613 0.000 2 540 77 77 ARG HB3 H 1.613 0.000 2 541 77 77 ARG HD2 H 3.070 0.000 2 542 77 77 ARG HD3 H 3.070 0.000 2 543 77 77 ARG C C 173.471 0.003 1 544 77 77 ARG CA C 52.820 0.000 1 545 77 77 ARG CB C 28.040 0.000 1 546 77 77 ARG CG C 24.033 0.000 1 547 77 77 ARG CD C 40.417 0.000 1 548 78 78 ARG HA H 4.566 0.000 1 549 78 78 ARG HB2 H 1.686 0.016 2 550 78 78 ARG HB3 H 1.686 0.016 2 551 78 78 ARG HG2 H 1.579 0.000 2 552 78 78 ARG HG3 H 1.579 0.000 2 553 78 78 ARG HD2 H 3.089 0.000 2 554 78 78 ARG HD3 H 3.089 0.000 2 555 78 78 ARG C C 171.941 0.683 1 556 78 78 ARG CA C 51.125 0.000 1 557 78 78 ARG CB C 26.980 0.000 1 558 78 78 ARG CG C 23.713 0.000 1 559 78 78 ARG CD C 40.439 0.000 1 560 78 78 ARG N N 123.937 0.063 1 561 79 79 PRO HA H 4.301 0.000 1 562 79 79 PRO HB2 H 2.101 0.000 2 563 79 79 PRO HB3 H 2.101 0.000 2 564 79 79 PRO HG2 H 1.810 0.000 2 565 79 79 PRO HG3 H 1.810 0.000 2 566 79 79 PRO HD2 H 3.595 0.000 2 567 79 79 PRO HD3 H 3.595 0.000 2 568 79 79 PRO C C 174.007 0.002 1 569 79 79 PRO CA C 60.292 0.000 1 570 79 79 PRO CB C 29.160 0.000 1 571 79 79 PRO CG C 24.287 0.000 1 572 79 79 PRO CD C 47.777 0.000 1 573 79 79 PRO N N 136.716 0.074 1 574 80 80 GLN HA H 4.149 0.000 1 575 80 80 GLN HB2 H 2.146 0.000 2 576 80 80 GLN HB3 H 1.991 0.000 2 577 80 80 GLN HG2 H 2.360 0.000 2 578 80 80 GLN HG3 H 2.360 0.000 2 579 80 80 GLN C C 173.003 0.003 1 580 80 80 GLN CA C 52.800 0.000 1 581 80 80 GLN CB C 26.549 0.000 1 582 80 80 GLN CG C 30.886 0.000 1 583 80 80 GLN N N 119.933 0.027 1 584 81 81 GLU HA H 4.424 0.000 1 585 81 81 GLU HB2 H 2.127 0.000 2 586 81 81 GLU HB3 H 1.893 0.000 2 587 81 81 GLU HG2 H 2.344 0.000 2 588 81 81 GLU HG3 H 2.344 0.000 2 589 81 81 GLU C C 171.801 0.004 1 590 81 81 GLU CA C 51.548 0.000 1 591 81 81 GLU CB C 26.612 0.000 1 592 81 81 GLU CG C 33.085 0.000 1 593 81 81 GLU N N 123.905 0.017 1 594 82 82 PRO HA H 4.326 0.000 1 595 82 82 PRO HB2 H 2.104 0.000 2 596 82 82 PRO HB3 H 2.104 0.000 2 597 82 82 PRO HG2 H 1.825 0.000 2 598 82 82 PRO HG3 H 1.825 0.000 2 599 82 82 PRO HD2 H 3.629 0.000 2 600 82 82 PRO HD3 H 3.629 0.000 2 601 82 82 PRO C C 173.240 0.002 1 602 82 82 PRO CA C 60.445 0.000 1 603 82 82 PRO CB C 28.921 0.000 1 604 82 82 PRO CG C 24.438 0.000 1 605 82 82 PRO CD C 47.848 0.000 1 606 82 82 PRO N N 137.313 0.020 1 607 83 83 ARG N N 126.414 0.032 5 stop_ loop_ _Atom_shift_assign_ID_ambiguity 496 607 stop_ save_