data_6175 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignments for the first TSR domain of F-spondin ; _BMRB_accession_number 6175 _BMRB_flat_file_name bmr6175.str _Entry_type original _Submission_date 2004-04-08 _Accession_date 2004-04-12 _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 Tossavainen Helena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 348 "13C chemical shifts" 243 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-01-18 original author 'original release' 2007-11-05 update BMRB 'complete the entry citation' stop_ _Original_release_date 2004-04-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the first and fourth TSR domains of F-spondin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16736493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Paakkonen Kimmo . . 2 Tossavainen Helena . . 3 Permi Perttu . . 4 Rakkolainen Harri . . 5 Rauvala Heikki . . 6 Raulo Erkki . . 7 Kilpelainen Ilkka . . 8 Guntert Peter . . stop_ _Journal_abbreviation Proteins _Journal_volume 64 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 665 _Page_last 672 _Year 2006 _Details . loop_ _Keyword F-spondin TSR stop_ save_ ################################## # Molecular system description # ################################## save_system_TSR _Saveframe_category molecular_system _Mol_system_name 'F-spondin TSR domain 1' _Abbreviation_common TSR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'F-spondin TSR-1' $TSR_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TSR_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'thrombospondin type-1 repeat' _Abbreviation_common TSR _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GSETCIYSNWSPWSACSSST CEKGKRMRQRMLKAQLDLSV PCPDTQDFQPCMGPGCSDED G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 439 GLY 2 440 SER 3 441 GLU 4 442 THR 5 443 CYS 6 444 ILE 7 445 TYR 8 446 SER 9 447 ASN 10 448 TRP 11 449 SER 12 450 PRO 13 451 TRP 14 452 SER 15 453 ALA 16 454 CYS 17 455 SER 18 456 SER 19 457 SER 20 458 THR 21 459 CYS 22 460 GLU 23 461 LYS 24 462 GLY 25 463 LYS 26 464 ARG 27 465 MET 28 466 ARG 29 467 GLN 30 468 ARG 31 469 MET 32 470 LEU 33 471 LYS 34 472 ALA 35 473 GLN 36 474 LEU 37 475 ASP 38 476 LEU 39 477 SER 40 478 VAL 41 479 PRO 42 480 CYS 43 481 PRO 44 482 ASP 45 483 THR 46 484 GLN 47 485 ASP 48 486 PHE 49 487 GLN 50 488 PRO 51 489 CYS 52 490 MET 53 491 GLY 54 492 PRO 55 493 GLY 56 494 CYS 57 495 SER 58 496 ASP 59 497 GLU 60 498 ASP 61 499 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1SZL 'F-Spondin Tsr Domain 1' 100.00 61 100.00 100.00 5.40e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TSR_monomer 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $TSR_monomer 'recombinant technology' 'E. coli' Escherichia coli . . 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 $TSR_monomer 1.0 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_Vnmr _Saveframe_category software _Name VNMR _Version '6.1 C' loop_ _Task processing stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Task analysis 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_iHNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name iHNCA _Sample_label $sample_1 save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label $sample_1 save_ save_CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label $sample_1 save_ save_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 pH temperature 283 0.5 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 water C 13 protons ppm . internal indirect spherical internal parallel 0.251449530 water H 1 protons ppm 4.908 internal direct spherical internal parallel 1.0 water N 15 protons ppm . internal indirect spherical internal parallel 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA iHNCA HN(CO)CA HNCO HN(CA)CO HNCACB HN(CO)CACB CC(CO)NH H(CCO)NH HCCH-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'F-spondin TSR-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 1 440 2 SER C C 174.824 0.001 1 2 440 2 SER CA C 58.338 0.088 1 3 440 2 SER CB C 63.421 0.033 1 4 440 2 SER HA H 4.456 0.008 1 5 440 2 SER HB2 H 3.914 0.006 1 6 440 2 SER HB3 H 3.855 0.011 1 7 441 3 GLU C C 176.802 0.002 1 8 441 3 GLU CA C 57.383 0.098 1 9 441 3 GLU CB C 29.041 0.072 1 10 441 3 GLU CG C 35.809 0.021 1 11 441 3 GLU H H 9.048 0.006 1 12 441 3 GLU HA H 4.321 0.010 1 13 441 3 GLU HB2 H 2.078 0.011 1 14 441 3 GLU HB3 H 1.938 0.009 1 15 441 3 GLU HG2 H 2.329 0.003 1 16 441 3 GLU HG3 H 2.265 0.002 1 17 441 3 GLU N N 123.228 0.034 1 18 442 4 THR C C 173.281 0.005 1 19 442 4 THR CA C 61.828 0.082 1 20 442 4 THR CB C 68.527 0.044 1 21 442 4 THR CG2 C 21.248 0.016 1 22 442 4 THR H H 8.078 0.005 1 23 442 4 THR HA H 4.314 0.006 1 24 442 4 THR HB H 4.340 0.005 1 25 442 4 THR N N 110.025 0.032 1 26 442 4 THR HG2 H 1.182 0.010 1 27 443 5 CYS C C 172.030 0.005 1 28 443 5 CYS CA C 53.851 0.053 1 29 443 5 CYS CB C 41.609 0.053 1 30 443 5 CYS H H 7.838 0.008 1 31 443 5 CYS HA H 4.871 0.009 1 32 443 5 CYS HB2 H 2.816 0.008 1 33 443 5 CYS HB3 H 2.025 0.006 1 34 443 5 CYS N N 121.532 0.028 1 35 444 6 ILE C C 174.678 0.004 1 36 444 6 ILE CA C 59.059 0.077 1 37 444 6 ILE CB C 36.711 0.051 1 38 444 6 ILE CD1 C 10.706 0.036 1 39 444 6 ILE CG1 C 25.993 0.063 1 40 444 6 ILE CG2 C 17.017 0.024 1 41 444 6 ILE H H 8.535 0.006 1 42 444 6 ILE HA H 4.169 0.013 1 43 444 6 ILE HB H 1.786 0.008 1 44 444 6 ILE HG12 H 1.250 0.006 1 45 444 6 ILE HG13 H 1.102 0.010 1 46 444 6 ILE N N 123.750 0.044 1 47 444 6 ILE HD1 H 0.619 0.010 1 48 444 6 ILE HG2 H 0.741 0.006 1 49 445 7 TYR C C 176.079 0.012 1 50 445 7 TYR CA C 56.027 0.083 1 51 445 7 TYR CB C 41.923 0.063 1 52 445 7 TYR H H 9.005 0.007 1 53 445 7 TYR HA H 5.173 0.007 1 54 445 7 TYR HB2 H 2.594 0.007 1 55 445 7 TYR HB3 H 2.320 0.007 1 56 445 7 TYR N N 126.397 0.037 1 57 445 7 TYR HD1 H 6.604 0.008 1 58 445 7 TYR HD2 H 6.604 0.008 1 59 445 7 TYR HE1 H 6.412 0.011 1 60 445 7 TYR HE2 H 6.412 0.011 1 61 446 8 SER C C 172.635 0.008 1 62 446 8 SER CA C 57.601 0.061 1 63 446 8 SER CB C 64.981 0.056 1 64 446 8 SER H H 9.041 0.006 1 65 446 8 SER HA H 4.338 0.004 1 66 446 8 SER HB2 H 4.347 0.008 1 67 446 8 SER HB3 H 3.708 0.009 1 68 446 8 SER N N 115.430 0.038 1 69 447 9 ASN C C 176.139 0.008 1 70 447 9 ASN CA C 53.303 0.079 1 71 447 9 ASN CB C 38.209 0.047 1 72 447 9 ASN H H 8.430 0.008 1 73 447 9 ASN HA H 4.355 0.007 1 74 447 9 ASN HB2 H 2.776 0.007 1 75 447 9 ASN HB3 H 2.664 0.006 1 76 447 9 ASN HD21 H 7.580 0.003 1 77 447 9 ASN HD22 H 7.044 0.007 1 78 447 9 ASN N N 115.825 0.033 1 79 447 9 ASN ND2 N 113.319 0.022 1 80 448 10 TRP C C 177.667 0.006 1 81 448 10 TRP CA C 57.402 0.088 1 82 448 10 TRP CB C 31.237 0.057 1 83 448 10 TRP CD1 C 128.230 0.000 1 84 448 10 TRP CE3 C 118.235 0.000 1 85 448 10 TRP CH2 C 123.535 0.000 1 86 448 10 TRP CZ2 C 114.052 0.000 1 87 448 10 TRP CZ3 C 121.229 0.000 1 88 448 10 TRP H H 8.207 0.005 1 89 448 10 TRP HA H 4.311 0.011 1 90 448 10 TRP HB2 H 3.015 0.007 1 91 448 10 TRP HB3 H 2.702 0.011 1 92 448 10 TRP HD1 H 7.125 0.007 1 93 448 10 TRP HE1 H 10.091 0.001 1 94 448 10 TRP HE3 H 6.718 0.007 1 95 448 10 TRP HH2 H 6.364 0.011 1 96 448 10 TRP HZ2 H 7.068 0.000 1 97 448 10 TRP HZ3 H 6.347 0.008 1 98 448 10 TRP N N 120.590 0.036 1 99 448 10 TRP NE1 N 130.185 0.001 1 100 449 11 SER C C 170.953 0.000 1 101 449 11 SER CA C 57.611 0.071 1 102 449 11 SER CB C 62.907 0.049 1 103 449 11 SER H H 9.077 0.006 1 104 449 11 SER HA H 4.637 0.001 1 105 449 11 SER HB2 H 4.418 0.003 1 106 449 11 SER HB3 H 4.021 0.002 1 107 449 11 SER N N 118.940 0.032 1 108 450 12 PRO C C 177.678 0.007 1 109 450 12 PRO CA C 62.463 0.072 1 110 450 12 PRO CB C 31.900 0.046 1 111 450 12 PRO CD C 50.130 0.035 1 112 450 12 PRO CG C 27.686 0.078 1 113 450 12 PRO HA H 4.385 0.008 1 114 450 12 PRO HB2 H 2.424 0.009 1 115 450 12 PRO HB3 H 1.706 0.012 1 116 450 12 PRO HD2 H 3.806 0.012 1 117 450 12 PRO HD3 H 3.596 0.010 1 118 450 12 PRO HG2 H 2.014 0.006 1 119 450 12 PRO HG3 H 1.941 0.008 1 120 451 13 TRP C C 177.925 0.005 1 121 451 13 TRP CA C 57.901 0.075 1 122 451 13 TRP CB C 30.626 0.089 1 123 451 13 TRP CD1 C 127.473 0.000 1 124 451 13 TRP CE3 C 118.543 0.000 1 125 451 13 TRP CH2 C 123.637 0.000 1 126 451 13 TRP CZ2 C 114.361 0.000 1 127 451 13 TRP CZ3 C 121.991 0.000 1 128 451 13 TRP H H 8.415 0.005 1 129 451 13 TRP HA H 4.349 0.013 1 130 451 13 TRP HB2 H 3.149 0.007 1 131 451 13 TRP HB3 H 2.907 0.010 1 132 451 13 TRP HD1 H 7.217 0.007 1 133 451 13 TRP HE1 H 10.002 0.004 1 134 451 13 TRP HE3 H 6.935 0.004 1 135 451 13 TRP HH2 H 6.507 0.003 1 136 451 13 TRP HZ2 H 6.953 0.002 1 137 451 13 TRP HZ3 H 6.677 0.007 1 138 451 13 TRP N N 122.908 0.048 1 139 451 13 TRP NE1 N 129.195 0.006 1 140 452 14 SER C C 173.350 0.006 1 141 452 14 SER CA C 58.045 0.109 1 142 452 14 SER CB C 66.013 0.061 1 143 452 14 SER H H 9.272 0.004 1 144 452 14 SER HA H 4.453 0.001 1 145 452 14 SER HB2 H 4.499 0.001 1 146 452 14 SER HB3 H 4.201 0.001 1 147 452 14 SER HG H 5.221 0.000 1 148 452 14 SER N N 118.227 0.033 1 149 453 15 ALA C C 178.758 0.005 1 150 453 15 ALA CA C 52.171 0.085 1 151 453 15 ALA CB C 18.726 0.124 1 152 453 15 ALA H H 8.589 0.005 1 153 453 15 ALA HA H 4.277 0.006 1 154 453 15 ALA N N 120.008 0.041 1 155 453 15 ALA HB H 1.386 0.009 1 156 454 16 CYS C C 175.402 0.007 1 157 454 16 CYS CA C 55.665 0.088 1 158 454 16 CYS CB C 39.810 0.093 1 159 454 16 CYS H H 9.149 0.007 1 160 454 16 CYS HA H 4.314 0.006 1 161 454 16 CYS HB2 H 3.005 0.005 1 162 454 16 CYS HB3 H 2.942 0.005 1 163 454 16 CYS N N 121.981 0.075 1 164 455 17 SER C C 174.254 0.000 1 165 455 17 SER CA C 61.105 0.101 1 166 455 17 SER CB C 62.311 0.023 1 167 455 17 SER H H 8.784 0.005 1 168 455 17 SER HA H 4.147 0.002 1 169 455 17 SER HB2 H 4.125 0.012 1 170 455 17 SER HB3 H 4.064 0.002 1 171 455 17 SER N N 124.603 0.028 1 172 456 18 SER C C 174.715 0.921 1 173 456 18 SER CA C 54.952 0.086 1 174 456 18 SER CB C 65.321 0.039 1 175 456 18 SER H H 7.185 0.007 1 176 456 18 SER HA H 4.762 0.007 1 177 456 18 SER HB2 H 3.609 0.007 1 178 456 18 SER HB3 H 3.454 0.011 1 179 456 18 SER HG H 5.265 0.000 1 180 456 18 SER N N 115.861 0.050 1 181 457 19 SER C C 174.259 0.000 1 182 457 19 SER CA C 57.659 0.116 1 183 457 19 SER CB C 63.601 0.063 1 184 457 19 SER H H 8.862 0.006 1 185 457 19 SER HA H 4.611 0.010 1 186 457 19 SER HB2 H 4.007 0.009 1 187 457 19 SER HB3 H 3.855 0.010 1 188 457 19 SER N N 119.389 0.032 1 189 458 20 THR C C 173.557 0.000 1 190 458 20 THR CA C 59.878 0.096 1 191 458 20 THR CB C 70.095 0.048 1 192 458 20 THR CG2 C 21.030 0.022 1 193 458 20 THR H H 8.251 0.007 1 194 458 20 THR HA H 4.786 0.009 1 195 458 20 THR HB H 4.547 0.006 1 196 458 20 THR N N 115.495 0.047 1 197 458 20 THR HG2 H 1.121 0.007 1 198 459 21 CYS C C 175.647 0.000 1 199 459 21 CYS CA C 53.320 0.055 1 200 459 21 CYS CB C 34.210 0.068 1 201 459 21 CYS H H 8.533 0.006 1 202 459 21 CYS HA H 4.966 0.005 1 203 459 21 CYS HB2 H 3.514 0.008 1 204 459 21 CYS HB3 H 2.667 0.008 1 205 459 21 CYS N N 114.506 0.041 1 206 460 22 GLU C C 176.316 0.008 1 207 460 22 GLU CA C 55.857 0.103 1 208 460 22 GLU CB C 30.098 0.089 1 209 460 22 GLU CG C 36.080 0.035 1 210 460 22 GLU H H 7.963 0.006 1 211 460 22 GLU HA H 4.182 0.011 1 212 460 22 GLU HB2 H 1.830 0.006 1 213 460 22 GLU HB3 H 1.735 0.008 1 214 460 22 GLU N N 121.389 0.032 1 215 460 22 GLU HG2 H 2.184 0.003 1 216 460 22 GLU HG3 H 2.184 0.003 1 217 461 23 LYS C C 177.804 0.008 1 218 461 23 LYS CA C 57.706 0.146 1 219 461 23 LYS CB C 32.486 0.082 1 220 461 23 LYS CD C 28.886 0.042 1 221 461 23 LYS CE C 41.788 0.017 1 222 461 23 LYS CG C 25.307 0.034 1 223 461 23 LYS H H 8.636 0.007 1 224 461 23 LYS HA H 4.311 0.009 1 225 461 23 LYS HG2 H 1.558 0.007 1 226 461 23 LYS HG3 H 1.426 0.008 1 227 461 23 LYS N N 123.983 0.038 1 228 461 23 LYS HB2 H 1.790 0.009 1 229 461 23 LYS HB3 H 1.790 0.009 1 230 461 23 LYS HD2 H 1.612 0.008 1 231 461 23 LYS HD3 H 1.612 0.008 1 232 461 23 LYS HE2 H 2.949 0.010 1 233 461 23 LYS HE3 H 2.949 0.010 1 234 462 24 GLY C C 173.722 0.005 1 235 462 24 GLY CA C 43.659 0.088 1 236 462 24 GLY H H 8.956 0.006 1 237 462 24 GLY HA2 H 4.426 0.008 1 238 462 24 GLY HA3 H 3.412 0.007 1 239 462 24 GLY N N 112.732 0.029 1 240 463 25 LYS C C 176.322 0.017 1 241 463 25 LYS CA C 55.684 0.077 1 242 463 25 LYS CB C 37.018 0.069 1 243 463 25 LYS CD C 29.399 0.052 1 244 463 25 LYS CE C 41.771 0.029 1 245 463 25 LYS CG C 24.362 0.007 1 246 463 25 LYS H H 9.128 0.006 1 247 463 25 LYS HA H 5.335 0.006 1 248 463 25 LYS HB2 H 1.738 0.002 1 249 463 25 LYS HB3 H 1.673 0.000 1 250 463 25 LYS HD2 H 1.382 0.000 1 251 463 25 LYS HD3 H 1.337 0.000 1 252 463 25 LYS N N 121.761 0.059 1 253 463 25 LYS HE2 H 2.707 0.010 1 254 463 25 LYS HE3 H 2.707 0.010 1 255 463 25 LYS HG2 H 1.280 0.004 1 256 463 25 LYS HG3 H 1.280 0.004 1 257 464 26 ARG C C 173.803 0.011 1 258 464 26 ARG CA C 53.969 0.098 1 259 464 26 ARG CB C 33.644 0.067 1 260 464 26 ARG CD C 43.631 0.074 1 261 464 26 ARG CG C 25.783 0.081 1 262 464 26 ARG H H 9.188 0.008 1 263 464 26 ARG HA H 4.776 0.012 1 264 464 26 ARG HB2 H 1.851 0.005 1 265 464 26 ARG HB3 H 1.689 0.008 1 266 464 26 ARG HE H 6.038 0.009 1 267 464 26 ARG HG2 H 1.180 0.002 1 268 464 26 ARG HG3 H 1.129 0.004 1 269 464 26 ARG N N 120.898 0.027 1 270 464 26 ARG NE N 109.855 0.018 1 271 464 26 ARG HD2 H 2.726 0.010 1 272 464 26 ARG HD3 H 2.726 0.010 1 273 465 27 MET C C 174.855 0.005 1 274 465 27 MET CA C 54.190 0.096 1 275 465 27 MET CB C 36.923 0.111 1 276 465 27 MET CG C 31.125 0.009 1 277 465 27 MET H H 8.903 0.007 1 278 465 27 MET HA H 5.688 0.008 1 279 465 27 MET HG2 H 2.145 0.006 1 280 465 27 MET HG3 H 2.067 0.008 1 281 465 27 MET N N 119.721 0.031 1 282 465 27 MET HB2 H 1.856 0.008 1 283 465 27 MET HB3 H 1.856 0.008 1 284 466 28 ARG C C 173.491 0.004 1 285 466 28 ARG CA C 54.482 0.084 1 286 466 28 ARG CB C 32.551 0.097 1 287 466 28 ARG CD C 42.684 0.057 1 288 466 28 ARG CG C 24.373 0.020 1 289 466 28 ARG H H 8.481 0.008 1 290 466 28 ARG HA H 4.417 0.012 1 291 466 28 ARG HB2 H 1.387 0.007 1 292 466 28 ARG HB3 H 0.426 0.007 1 293 466 28 ARG HD2 H 1.692 0.005 1 294 466 28 ARG HD3 H 0.001 0.006 1 295 466 28 ARG HE H 5.412 0.012 1 296 466 28 ARG HG2 H 0.071 0.012 1 297 466 28 ARG HG3 H -0.223 0.009 1 298 466 28 ARG N N 121.867 0.048 1 299 466 28 ARG NE N 112.413 0.052 1 300 467 29 GLN C C 174.146 0.009 1 301 467 29 GLN CA C 54.082 0.068 1 302 467 29 GLN CB C 33.736 0.075 1 303 467 29 GLN CG C 33.238 0.041 1 304 467 29 GLN H H 8.551 0.010 1 305 467 29 GLN HA H 5.784 0.012 1 306 467 29 GLN HE21 H 7.570 0.005 1 307 467 29 GLN HE22 H 6.872 0.002 1 308 467 29 GLN N N 116.559 0.057 1 309 467 29 GLN NE2 N 111.929 0.016 1 310 467 29 GLN HB2 H 2.111 0.006 1 311 467 29 GLN HB3 H 2.111 0.006 1 312 467 29 GLN HG2 H 2.270 0.003 1 313 467 29 GLN HG3 H 2.270 0.003 1 314 468 30 ARG C C 172.939 0.007 1 315 468 30 ARG CA C 53.739 0.106 1 316 468 30 ARG CB C 31.797 0.045 1 317 468 30 ARG CD C 41.311 0.060 1 318 468 30 ARG CG C 24.221 0.052 1 319 468 30 ARG H H 9.024 0.006 1 320 468 30 ARG HA H 4.557 0.009 1 321 468 30 ARG HB2 H 1.397 0.008 1 322 468 30 ARG HB3 H 0.584 0.013 1 323 468 30 ARG HD2 H 2.106 0.008 1 324 468 30 ARG HD3 H -0.491 0.012 1 325 468 30 ARG HE H 5.142 0.000 1 326 468 30 ARG N N 119.722 0.030 1 327 468 30 ARG NE N 112.995 0.000 1 328 468 30 ARG HG2 H 0.407 0.005 1 329 468 30 ARG HG3 H 0.407 0.005 1 330 469 31 MET C C 175.846 0.002 1 331 469 31 MET CA C 53.307 0.127 1 332 469 31 MET CB C 34.672 0.068 1 333 469 31 MET CG C 31.739 0.017 1 334 469 31 MET H H 8.303 0.006 1 335 469 31 MET HA H 4.697 0.004 1 336 469 31 MET HB2 H 1.904 0.007 1 337 469 31 MET HB3 H 1.799 0.008 1 338 469 31 MET N N 116.709 0.043 1 339 469 31 MET HG2 H 2.455 0.008 1 340 469 31 MET HG3 H 2.455 0.008 1 341 470 32 LEU C C 175.643 0.005 1 342 470 32 LEU CA C 55.226 0.086 1 343 470 32 LEU CB C 42.354 0.069 1 344 470 32 LEU CD1 C 22.094 0.087 1 345 470 32 LEU CD2 C 22.514 0.023 1 346 470 32 LEU CG C 25.944 0.084 1 347 470 32 LEU H H 9.017 0.003 1 348 470 32 LEU HA H 4.195 0.010 1 349 470 32 LEU HB2 H 1.872 0.006 1 350 470 32 LEU HB3 H 1.123 0.007 1 351 470 32 LEU HG H 0.775 0.008 1 352 470 32 LEU N N 123.829 0.064 1 353 470 32 LEU HD1 H 1.098 0.012 1 354 470 32 LEU HD2 H 0.431 0.008 1 355 471 33 LYS C C 176.642 0.003 1 356 471 33 LYS CA C 56.872 0.080 1 357 471 33 LYS CB C 32.366 0.066 1 358 471 33 LYS CD C 28.355 0.048 1 359 471 33 LYS CE C 41.073 0.060 1 360 471 33 LYS CG C 24.172 0.000 1 361 471 33 LYS H H 9.218 0.008 1 362 471 33 LYS HA H 4.245 0.009 1 363 471 33 LYS HB2 H 1.578 0.005 1 364 471 33 LYS HB3 H 1.292 0.006 1 365 471 33 LYS HD2 H 1.495 0.011 1 366 471 33 LYS HD3 H 1.388 0.009 1 367 471 33 LYS HG2 H 1.316 0.006 1 368 471 33 LYS HG3 H 1.223 0.002 1 369 471 33 LYS N N 129.169 0.028 1 370 471 33 LYS HE2 H 2.783 0.010 1 371 471 33 LYS HE3 H 2.783 0.010 1 372 472 34 ALA C C 173.040 0.005 1 373 472 34 ALA CA C 52.543 0.091 1 374 472 34 ALA CB C 21.398 0.094 1 375 472 34 ALA H H 7.935 0.006 1 376 472 34 ALA HA H 4.266 0.009 1 377 472 34 ALA N N 118.991 0.034 1 378 472 34 ALA HB H 1.120 0.008 1 379 473 35 GLN C C 174.788 0.009 1 380 473 35 GLN CA C 53.685 0.103 1 381 473 35 GLN CB C 29.431 0.056 1 382 473 35 GLN CG C 33.255 0.038 1 383 473 35 GLN H H 8.490 0.008 1 384 473 35 GLN HA H 4.781 0.009 1 385 473 35 GLN HB2 H 2.011 0.009 1 386 473 35 GLN HB3 H 1.526 0.009 1 387 473 35 GLN HE21 H 7.343 0.004 1 388 473 35 GLN HE22 H 6.691 0.006 1 389 473 35 GLN HG2 H 2.616 0.007 1 390 473 35 GLN HG3 H 1.820 0.008 1 391 473 35 GLN N N 124.042 0.040 1 392 473 35 GLN NE2 N 112.760 0.031 1 393 474 36 LEU C C 176.571 0.009 1 394 474 36 LEU CA C 56.231 0.095 1 395 474 36 LEU CB C 41.090 0.107 1 396 474 36 LEU CD1 C 24.866 0.027 1 397 474 36 LEU CD2 C 22.107 0.084 1 398 474 36 LEU CG C 27.020 0.032 1 399 474 36 LEU H H 9.021 0.007 1 400 474 36 LEU HA H 4.171 0.011 1 401 474 36 LEU HG H 1.491 0.005 1 402 474 36 LEU N N 123.500 0.069 1 403 474 36 LEU HB2 H 1.583 0.005 1 404 474 36 LEU HB3 H 1.583 0.005 1 405 474 36 LEU HD1 H 0.798 0.008 1 406 474 36 LEU HD2 H 0.705 0.008 1 407 475 37 ASP C C 177.091 0.011 1 408 475 37 ASP CA C 52.176 0.073 1 409 475 37 ASP CB C 42.349 0.076 1 410 475 37 ASP H H 7.677 0.005 1 411 475 37 ASP HA H 4.830 0.008 1 412 475 37 ASP HB2 H 2.794 0.008 1 413 475 37 ASP HB3 H 2.356 0.008 1 414 475 37 ASP N N 117.401 0.037 1 415 476 38 LEU C C 177.667 0.004 1 416 476 38 LEU CA C 56.841 0.085 1 417 476 38 LEU CB C 40.753 0.070 1 418 476 38 LEU CD1 C 24.659 0.053 1 419 476 38 LEU CD2 C 22.162 0.105 1 420 476 38 LEU CG C 26.842 0.030 1 421 476 38 LEU H H 9.034 0.007 1 422 476 38 LEU HA H 3.883 0.009 1 423 476 38 LEU HB2 H 1.643 0.008 1 424 476 38 LEU HB3 H 1.510 0.007 1 425 476 38 LEU HG H 1.653 0.007 1 426 476 38 LEU N N 126.111 0.030 1 427 476 38 LEU HD1 H 0.846 0.012 1 428 476 38 LEU HD2 H 0.725 0.008 1 429 477 39 SER C C 173.425 0.007 1 430 477 39 SER CA C 59.079 0.072 1 431 477 39 SER CB C 63.834 0.031 1 432 477 39 SER H H 8.908 0.006 1 433 477 39 SER HA H 4.351 0.011 1 434 477 39 SER HB2 H 3.960 0.009 1 435 477 39 SER HB3 H 3.821 0.011 1 436 477 39 SER N N 114.526 0.033 1 437 478 40 VAL C C 172.723 0.000 1 438 478 40 VAL CA C 59.199 0.121 1 439 478 40 VAL CB C 33.775 0.057 1 440 478 40 VAL CG1 C 20.040 0.014 1 441 478 40 VAL CG2 C 20.259 0.003 1 442 478 40 VAL H H 7.625 0.005 1 443 478 40 VAL HA H 4.438 0.009 1 444 478 40 VAL HB H 1.951 0.007 1 445 478 40 VAL N N 125.742 0.037 1 446 478 40 VAL HG1 H 0.914 0.007 1 447 478 40 VAL HG2 H 0.766 0.006 1 448 479 41 PRO C C 175.350 0.000 1 449 479 41 PRO CA C 62.224 0.098 1 450 479 41 PRO CB C 32.688 0.066 1 451 479 41 PRO CD C 50.686 0.009 1 452 479 41 PRO CG C 26.740 0.052 1 453 479 41 PRO HA H 4.249 0.009 1 454 479 41 PRO HB2 H 2.240 0.009 1 455 479 41 PRO HB3 H 1.764 0.014 1 456 479 41 PRO HD2 H 3.726 0.008 1 457 479 41 PRO HD3 H 3.726 0.008 1 458 479 41 PRO HG2 H 1.914 0.008 1 459 479 41 PRO HG3 H 1.914 0.008 1 460 480 42 CYS CA C 51.110 0.049 1 461 480 42 CYS CB C 40.841 0.060 1 462 480 42 CYS H H 8.600 0.008 1 463 480 42 CYS HA H 5.185 0.008 1 464 480 42 CYS HB2 H 2.972 0.007 1 465 480 42 CYS HB3 H 2.473 0.010 1 466 480 42 CYS N N 116.327 0.037 1 467 481 43 PRO C C 178.209 0.009 1 468 481 43 PRO CA C 63.136 0.093 1 469 481 43 PRO CB C 32.865 0.069 1 470 481 43 PRO CD C 48.954 0.077 1 471 481 43 PRO CG C 25.611 0.043 1 472 481 43 PRO HA H 4.764 0.009 1 473 481 43 PRO HB2 H 2.258 0.007 1 474 481 43 PRO HB3 H 2.160 0.006 1 475 481 43 PRO HD2 H 3.568 0.008 1 476 481 43 PRO HD3 H 3.405 0.007 1 477 481 43 PRO HG2 H 1.950 0.008 1 478 481 43 PRO HG3 H 1.950 0.008 1 479 482 44 ASP C C 175.098 0.000 1 480 482 44 ASP CA C 54.494 0.082 1 481 482 44 ASP CB C 39.604 0.059 1 482 482 44 ASP H H 7.721 0.005 1 483 482 44 ASP HA H 5.039 0.007 1 484 482 44 ASP HB2 H 2.655 0.006 1 485 482 44 ASP HB3 H 2.189 0.008 1 486 482 44 ASP N N 122.368 0.038 1 487 483 45 THR C C 173.928 0.012 1 488 483 45 THR CA C 61.495 0.087 1 489 483 45 THR CB C 69.037 0.053 1 490 483 45 THR CG2 C 21.997 0.040 1 491 483 45 THR H H 8.289 0.006 1 492 483 45 THR HA H 3.680 0.006 1 493 483 45 THR HB H 4.804 0.005 1 494 483 45 THR N N 108.972 0.034 1 495 483 45 THR HG2 H 1.087 0.010 1 496 484 46 GLN C C 173.543 0.005 1 497 484 46 GLN CA C 54.889 0.067 1 498 484 46 GLN CB C 33.300 0.055 1 499 484 46 GLN CG C 34.435 0.038 1 500 484 46 GLN H H 8.175 0.008 1 501 484 46 GLN HA H 5.335 0.007 1 502 484 46 GLN HB2 H 2.029 0.010 1 503 484 46 GLN HB3 H 1.824 0.007 1 504 484 46 GLN HE21 H 7.417 0.003 1 505 484 46 GLN HE22 H 7.028 0.006 1 506 484 46 GLN HG2 H 2.422 0.009 1 507 484 46 GLN HG3 H 2.210 0.007 1 508 484 46 GLN N N 118.417 0.034 1 509 484 46 GLN NE2 N 111.562 0.026 1 510 485 47 ASP C C 173.410 0.004 1 511 485 47 ASP CA C 52.550 0.071 1 512 485 47 ASP CB C 44.564 0.052 1 513 485 47 ASP H H 8.217 0.006 1 514 485 47 ASP HA H 4.791 0.010 1 515 485 47 ASP HB2 H 1.616 0.009 1 516 485 47 ASP HB3 H 1.284 0.006 1 517 485 47 ASP N N 123.439 0.032 1 518 486 48 PHE C C 175.362 0.005 1 519 486 48 PHE CA C 56.426 0.086 1 520 486 48 PHE CB C 43.740 0.059 1 521 486 48 PHE CD1 C 131.400 0.000 1 522 486 48 PHE CD2 C 131.400 0.000 1 523 486 48 PHE CE1 C 131.556 0.000 1 524 486 48 PHE CE2 C 131.556 0.000 1 525 486 48 PHE CZ C 129.810 0.000 1 526 486 48 PHE H H 8.246 0.004 1 527 486 48 PHE HA H 5.929 0.009 1 528 486 48 PHE HB2 H 2.937 0.010 1 529 486 48 PHE HB3 H 2.856 0.008 1 530 486 48 PHE HZ H 7.226 0.000 1 531 486 48 PHE N N 119.611 0.034 1 532 486 48 PHE HD1 H 7.163 0.009 1 533 486 48 PHE HD2 H 7.163 0.009 1 534 486 48 PHE HE1 H 7.296 0.000 1 535 486 48 PHE HE2 H 7.296 0.000 1 536 487 49 GLN C C 172.561 0.000 1 537 487 49 GLN CA C 52.661 0.072 1 538 487 49 GLN CB C 31.851 0.052 1 539 487 49 GLN CG C 33.190 0.013 1 540 487 49 GLN H H 8.647 0.005 1 541 487 49 GLN HA H 4.853 0.001 1 542 487 49 GLN HB2 H 1.489 0.007 1 543 487 49 GLN HB3 H 1.314 0.007 1 544 487 49 GLN HE21 H 7.263 0.002 1 545 487 49 GLN HE22 H 6.562 0.005 1 546 487 49 GLN HG2 H 1.923 0.007 1 547 487 49 GLN HG3 H 1.800 0.006 1 548 487 49 GLN N N 119.169 0.035 1 549 487 49 GLN NE2 N 111.736 0.019 1 550 488 50 PRO C C 175.477 0.002 1 551 488 50 PRO CA C 61.754 0.082 1 552 488 50 PRO CB C 32.341 0.062 1 553 488 50 PRO CD C 50.458 0.038 1 554 488 50 PRO CG C 27.014 0.000 1 555 488 50 PRO HA H 5.053 0.008 1 556 488 50 PRO HB2 H 2.295 0.007 1 557 488 50 PRO HB3 H 1.834 0.007 1 558 488 50 PRO HD2 H 3.751 0.010 1 559 488 50 PRO HD3 H 3.529 0.017 1 560 488 50 PRO HG2 H 1.938 0.001 1 561 488 50 PRO HG3 H 1.938 0.001 1 562 489 51 CYS C C 170.816 0.007 1 563 489 51 CYS CA C 54.291 0.101 1 564 489 51 CYS CB C 44.750 0.066 1 565 489 51 CYS H H 7.965 0.006 1 566 489 51 CYS HA H 4.758 0.011 1 567 489 51 CYS HB2 H 3.205 0.007 1 568 489 51 CYS HB3 H 2.873 0.008 1 569 489 51 CYS N N 115.270 0.040 1 570 490 52 MET C C 174.249 0.009 1 571 490 52 MET CA C 54.198 0.061 1 572 490 52 MET CB C 37.258 0.070 1 573 490 52 MET CE C 16.750 0.007 1 574 490 52 MET CG C 32.255 0.016 1 575 490 52 MET H H 8.608 0.005 1 576 490 52 MET HA H 4.567 0.010 1 577 490 52 MET HB2 H 2.123 0.006 1 578 490 52 MET HB3 H 1.858 0.007 1 579 490 52 MET N N 119.058 0.029 1 580 490 52 MET HE H 1.843 0.003 1 581 490 52 MET HG2 H 2.322 0.008 1 582 490 52 MET HG3 H 2.322 0.008 1 583 491 53 GLY C C 170.837 0.000 1 584 491 53 GLY CA C 44.612 0.086 1 585 491 53 GLY H H 8.160 0.006 1 586 491 53 GLY HA2 H 4.085 0.007 1 587 491 53 GLY HA3 H 3.293 0.007 1 588 491 53 GLY N N 106.588 0.042 1 589 492 54 PRO C C 177.734 0.000 1 590 492 54 PRO CA C 63.291 0.091 1 591 492 54 PRO CB C 31.537 0.068 1 592 492 54 PRO CD C 49.602 0.050 1 593 492 54 PRO CG C 27.019 0.000 1 594 492 54 PRO HA H 4.300 0.007 1 595 492 54 PRO HB2 H 2.220 0.010 1 596 492 54 PRO HB3 H 1.868 0.006 1 597 492 54 PRO HD2 H 3.654 0.013 1 598 492 54 PRO HD3 H 3.474 0.009 1 599 492 54 PRO HG2 H 1.997 0.008 1 600 492 54 PRO HG3 H 1.997 0.008 1 601 493 55 GLY C C 174.951 0.006 1 602 493 55 GLY CA C 45.277 0.096 1 603 493 55 GLY H H 8.797 0.005 1 604 493 55 GLY HA2 H 3.986 0.010 1 605 493 55 GLY HA3 H 3.735 0.006 1 606 493 55 GLY N N 109.860 0.020 1 607 494 56 CYS C C 174.538 0.014 1 608 494 56 CYS CA C 56.059 0.084 1 609 494 56 CYS CB C 42.038 0.064 1 610 494 56 CYS H H 7.397 0.005 1 611 494 56 CYS HA H 4.518 0.009 1 612 494 56 CYS HB2 H 3.033 0.007 1 613 494 56 CYS HB3 H 2.719 0.008 1 614 494 56 CYS N N 118.681 0.031 1 615 495 57 SER C C 173.804 0.003 1 616 495 57 SER CA C 57.710 0.033 1 617 495 57 SER CB C 63.983 0.054 1 618 495 57 SER H H 8.671 0.007 1 619 495 57 SER HA H 4.444 0.007 1 620 495 57 SER HB2 H 3.808 0.007 1 621 495 57 SER HB3 H 3.743 0.010 1 622 495 57 SER N N 117.867 0.029 1 623 496 58 ASP C C 176.416 0.003 1 624 496 58 ASP CA C 54.404 0.073 1 625 496 58 ASP CB C 40.773 0.061 1 626 496 58 ASP H H 8.516 0.006 1 627 496 58 ASP HA H 4.542 0.018 1 628 496 58 ASP HB2 H 2.670 0.001 1 629 496 58 ASP HB3 H 2.561 0.000 1 630 496 58 ASP N N 122.979 0.032 1 631 497 59 GLU C C 176.265 0.002 1 632 497 59 GLU CA C 56.627 0.058 1 633 497 59 GLU CB C 29.985 0.064 1 634 497 59 GLU CG C 35.915 0.061 1 635 497 59 GLU H H 8.400 0.020 1 636 497 59 GLU HA H 4.196 0.008 1 637 497 59 GLU HB2 H 2.004 0.005 1 638 497 59 GLU HB3 H 1.821 0.007 1 639 497 59 GLU N N 120.610 0.083 1 640 497 59 GLU HG2 H 2.186 0.009 1 641 497 59 GLU HG3 H 2.186 0.009 1 642 498 60 ASP C C 175.580 0.004 1 643 498 60 ASP CA C 54.365 0.065 1 644 498 60 ASP CB C 41.231 0.041 1 645 498 60 ASP H H 8.285 0.006 1 646 498 60 ASP HA H 4.577 0.002 1 647 498 60 ASP HB2 H 2.663 0.001 1 648 498 60 ASP HB3 H 2.549 0.001 1 649 498 60 ASP N N 121.053 0.039 1 650 499 61 GLY C C 178.991 0.000 1 651 499 61 GLY CA C 46.045 0.072 1 652 499 61 GLY H H 7.871 0.006 1 653 499 61 GLY N N 115.031 0.037 1 654 499 61 GLY HA2 H 3.689 0.008 1 655 499 61 GLY HA3 H 3.689 0.008 1 stop_ save_