data_11426 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SecDF periplasmic domain P4 ; _BMRB_accession_number 11426 _BMRB_flat_file_name bmr11426.str _Entry_type original _Submission_date 2011-01-30 _Accession_date 2011-01-30 _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 Tanaka Takeshi . . 2 Tsukazaki Tomoya . . 3 Echizen Yuka . . 4 Nureki Osamu . . 5 Kohno Toshiyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 492 "13C chemical shifts" 380 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-30 original author . stop_ _Original_release_date 2012-01-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and function of a membrane component SecDF that enhances protein export' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21562494 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tsukazaki Tomoya . . 2 Mori Hiroyuki . . 3 Echizen Yuka . . 4 Ishitani Ryuichiro . . 5 Fukai Shuya . . 6 Tanaka Takeshi . . 7 Perederina Anna . . 8 Vassylyev Dmitry G. . 9 Kohno Toshiyuki . . 10 Maturana Andres D. . 11 Ito Koreaki . . 12 Nureki Osamu . . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 474 _Journal_issue . _Journal_ASTM NATUAS _Journal_ISSN 1476-4687 _Journal_CSD 0006 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 235 _Page_last 238 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Probable SecDF protein-export membrane protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'periplasmic domain P4, residues 470-559' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10291.784 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MVGFNYSIDFTGGTAYTLRA EPNVEVETLRRFLEEKGFPG KEAVITQVQAPTAAYREFLV KLPPLSDERRLELERLFASE LKATVLASETVG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 468 MET 2 469 VAL 3 470 GLY 4 471 PHE 5 472 ASN 6 473 TYR 7 474 SER 8 475 ILE 9 476 ASP 10 477 PHE 11 478 THR 12 479 GLY 13 480 GLY 14 481 THR 15 482 ALA 16 483 TYR 17 484 THR 18 485 LEU 19 486 ARG 20 487 ALA 21 488 GLU 22 489 PRO 23 490 ASN 24 491 VAL 25 492 GLU 26 493 VAL 27 494 GLU 28 495 THR 29 496 LEU 30 497 ARG 31 498 ARG 32 499 PHE 33 500 LEU 34 501 GLU 35 502 GLU 36 503 LYS 37 504 GLY 38 505 PHE 39 506 PRO 40 507 GLY 41 508 LYS 42 509 GLU 43 510 ALA 44 511 VAL 45 512 ILE 46 513 THR 47 514 GLN 48 515 VAL 49 516 GLN 50 517 ALA 51 518 PRO 52 519 THR 53 520 ALA 54 521 ALA 55 522 TYR 56 523 ARG 57 524 GLU 58 525 PHE 59 526 LEU 60 527 VAL 61 528 LYS 62 529 LEU 63 530 PRO 64 531 PRO 65 532 LEU 66 533 SER 67 534 ASP 68 535 GLU 69 536 ARG 70 537 ARG 71 538 LEU 72 539 GLU 73 540 LEU 74 541 GLU 75 542 ARG 76 543 LEU 77 544 PHE 78 545 ALA 79 546 SER 80 547 GLU 81 548 LEU 82 549 LYS 83 550 ALA 84 551 THR 85 552 VAL 86 553 LEU 87 554 ALA 88 555 SER 89 556 GLU 90 557 THR 91 558 VAL 92 559 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2RRN "Solution Structure Of Secdf Periplasmic Domain P4" 100.00 92 100.00 100.00 3.63e-57 PDB 3AQP "Crystal Structure Of Secdf, A Translocon-associated Membrane Protein, From Thermus Thrmophilus" 97.83 741 100.00 100.00 2.81e-51 DBJ BAD70520 "probable SecDF protein-export membrane protein [Thermus thermophilus HB8]" 97.83 735 100.00 100.00 3.29e-51 GB AAS80693 "probable protein-export membrane protein [Thermus thermophilus HB27]" 97.83 735 100.00 100.00 3.29e-51 REF WP_011172795 "preprotein translocase subunit SecDF [Thermus thermophilus]" 97.83 735 100.00 100.00 3.29e-51 REF YP_143963 "bifunctional preprotein translocase subunit SecD/SecF [Thermus thermophilus HB8]" 97.83 735 100.00 100.00 3.29e-51 SP Q5SKE6 "RecName: Full=Protein translocase subunit SecDF" 97.83 735 100.00 100.00 3.29e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity bacteria 300852 Bacteria . Thermus thermophilus HB8 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 $entity 'recombinant technology' 'E. coli' Escherichia coli . pYE79 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 $entity 1 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 303 . 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 1H-15N NOESY' '3D 1H-13C NOESY' 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 'periplasmic domain P4, residues 470-559' _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 1 468 1 MET HB2 H 2.023 0.002 2 2 468 1 MET C C 177.258 0.000 1 3 468 1 MET CA C 52.373 0.006 1 4 468 1 MET CB C 36.104 0.000 1 5 469 2 VAL H H 8.122 0.004 1 6 469 2 VAL HA H 4.065 0.007 1 7 469 2 VAL HB H 2.036 0.006 1 8 469 2 VAL HG1 H 0.938 0.010 1 9 469 2 VAL HG2 H 0.900 0.010 1 10 469 2 VAL C C 177.071 0.004 1 11 469 2 VAL CA C 62.634 0.076 1 12 469 2 VAL CB C 32.607 0.082 1 13 469 2 VAL CG1 C 20.452 0.060 1 14 469 2 VAL CG2 C 20.216 0.006 1 15 469 2 VAL N N 124.665 0.045 1 16 470 3 GLY H H 8.408 0.003 1 17 470 3 GLY HA2 H 3.862 0.005 2 18 470 3 GLY C C 173.765 0.004 1 19 470 3 GLY CA C 45.112 0.036 1 20 470 3 GLY N N 111.855 0.020 1 21 471 4 PHE H H 8.024 0.003 1 22 471 4 PHE HA H 4.523 0.005 1 23 471 4 PHE HB2 H 2.890 0.009 2 24 471 4 PHE HB3 H 2.940 0.006 2 25 471 4 PHE HD1 H 7.119 0.000 1 26 471 4 PHE HE1 H 7.117 0.000 1 27 471 4 PHE C C 175.204 0.016 1 28 471 4 PHE CA C 57.770 0.076 1 29 471 4 PHE CB C 39.723 0.095 1 30 471 4 PHE N N 119.928 0.030 1 31 472 5 ASN H H 8.304 0.008 1 32 472 5 ASN HA H 4.636 0.007 1 33 472 5 ASN HB2 H 2.605 0.006 2 34 472 5 ASN HB3 H 2.708 0.007 2 35 472 5 ASN C C 174.402 0.000 1 36 472 5 ASN CA C 52.979 0.087 1 37 472 5 ASN CB C 38.840 0.093 1 38 472 5 ASN N N 120.480 0.099 1 39 473 6 TYR H H 8.019 0.006 1 40 473 6 TYR HA H 4.524 0.006 1 41 473 6 TYR HB2 H 2.918 0.010 2 42 473 6 TYR HB3 H 3.074 0.008 2 43 473 6 TYR HD1 H 7.096 0.000 1 44 473 6 TYR HE1 H 6.787 0.000 1 45 473 6 TYR C C 175.617 0.003 1 46 473 6 TYR CA C 58.080 0.063 1 47 473 6 TYR CB C 38.821 0.040 1 48 473 6 TYR N N 120.706 0.030 1 49 474 7 SER H H 8.205 0.004 1 50 474 7 SER HA H 4.437 0.008 1 51 474 7 SER HB2 H 3.824 0.007 2 52 474 7 SER C C 174.157 0.006 1 53 474 7 SER CA C 58.192 0.081 1 54 474 7 SER CB C 63.985 0.053 1 55 474 7 SER N N 116.970 0.044 1 56 475 8 ILE H H 8.011 0.003 1 57 475 8 ILE HA H 4.111 0.006 1 58 475 8 ILE HB H 1.759 0.004 1 59 475 8 ILE HG12 H 1.088 0.008 2 60 475 8 ILE HG13 H 1.341 0.005 2 61 475 8 ILE HG2 H 0.669 0.008 1 62 475 8 ILE HD1 H 0.785 0.010 1 63 475 8 ILE C C 175.204 0.005 1 64 475 8 ILE CA C 61.199 0.094 1 65 475 8 ILE CB C 39.014 0.044 1 66 475 8 ILE CG1 C 27.310 0.076 1 67 475 8 ILE CG2 C 17.400 0.026 1 68 475 8 ILE CD1 C 13.238 0.026 1 69 475 8 ILE N N 121.834 0.049 1 70 476 9 ASP H H 8.187 0.002 1 71 476 9 ASP HA H 4.618 0.006 1 72 476 9 ASP HB2 H 2.543 0.008 2 73 476 9 ASP HB3 H 2.673 0.006 2 74 476 9 ASP C C 175.957 0.011 1 75 476 9 ASP CA C 53.936 0.089 1 76 476 9 ASP CB C 41.391 0.092 1 77 476 9 ASP N N 123.239 0.033 1 78 477 10 PHE H H 8.273 0.011 1 79 477 10 PHE HA H 4.552 0.009 1 80 477 10 PHE HB2 H 2.999 0.010 2 81 477 10 PHE HB3 H 3.219 0.008 2 82 477 10 PHE HD2 H 7.281 0.000 1 83 477 10 PHE HE2 H 7.281 0.000 1 84 477 10 PHE C C 175.317 0.002 1 85 477 10 PHE CA C 58.238 0.057 1 86 477 10 PHE CB C 39.628 0.080 1 87 477 10 PHE N N 121.181 0.035 1 88 478 11 THR H H 8.222 0.006 1 89 478 11 THR HA H 4.043 0.010 1 90 478 11 THR HB H 4.131 0.007 1 91 478 11 THR HG2 H 1.197 0.007 1 92 478 11 THR C C 175.272 0.007 1 93 478 11 THR CA C 63.782 0.083 1 94 478 11 THR CB C 69.291 0.061 1 95 478 11 THR CG2 C 21.489 0.026 1 96 478 11 THR N N 116.535 0.040 1 97 479 12 GLY H H 8.381 0.004 1 98 479 12 GLY HA2 H 3.820 0.007 2 99 479 12 GLY HA3 H 4.111 0.009 2 100 479 12 GLY C C 174.395 0.006 1 101 479 12 GLY CA C 45.387 0.049 1 102 479 12 GLY N N 112.889 0.027 1 103 480 13 GLY H H 8.645 0.009 1 104 480 13 GLY HA2 H 3.863 0.006 2 105 480 13 GLY HA3 H 4.412 0.006 2 106 480 13 GLY C C 172.377 0.005 1 107 480 13 GLY CA C 44.714 0.072 1 108 480 13 GLY N N 108.489 0.053 1 109 481 14 THR H H 8.262 0.003 1 110 481 14 THR HA H 4.930 0.006 1 111 481 14 THR HB H 3.665 0.004 1 112 481 14 THR HG2 H 0.774 0.004 1 113 481 14 THR C C 171.861 0.007 1 114 481 14 THR CA C 62.650 0.087 1 115 481 14 THR CB C 71.431 0.081 1 116 481 14 THR CG2 C 22.132 0.069 1 117 481 14 THR N N 117.720 0.041 1 118 482 15 ALA H H 9.015 0.007 1 119 482 15 ALA HA H 5.541 0.006 1 120 482 15 ALA HB H 1.174 0.007 1 121 482 15 ALA C C 176.472 0.002 1 122 482 15 ALA CA C 49.911 0.042 1 123 482 15 ALA CB C 21.555 0.044 1 124 482 15 ALA N N 128.415 0.055 1 125 483 16 TYR H H 9.386 0.005 1 126 483 16 TYR HA H 5.097 0.004 1 127 483 16 TYR HB2 H 2.668 0.005 1 128 483 16 TYR HB3 H 2.705 0.004 1 129 483 16 TYR HD2 H 7.040 0.000 1 130 483 16 TYR HE2 H 6.676 0.000 1 131 483 16 TYR C C 175.833 0.006 1 132 483 16 TYR CA C 57.400 0.045 1 133 483 16 TYR CB C 42.632 0.028 1 134 483 16 TYR N N 120.565 0.054 1 135 484 17 THR H H 8.620 0.004 1 136 484 17 THR HA H 5.240 0.005 1 137 484 17 THR HB H 3.923 0.005 1 138 484 17 THR HG2 H 1.105 0.003 1 139 484 17 THR C C 173.963 0.005 1 140 484 17 THR CA C 62.213 0.084 1 141 484 17 THR CB C 69.195 0.038 1 142 484 17 THR CG2 C 21.578 0.039 1 143 484 17 THR N N 118.225 0.043 1 144 485 18 LEU H H 9.449 0.003 1 145 485 18 LEU HA H 5.273 0.003 1 146 485 18 LEU HB2 H 1.134 0.006 1 147 485 18 LEU HB3 H 1.366 0.008 1 148 485 18 LEU HG H 1.218 0.006 1 149 485 18 LEU HD1 H -0.075 0.008 1 150 485 18 LEU HD2 H 0.031 0.009 1 151 485 18 LEU C C 175.180 0.001 1 152 485 18 LEU CA C 52.937 0.053 1 153 485 18 LEU CB C 46.853 0.040 1 154 485 18 LEU CG C 26.273 0.020 1 155 485 18 LEU CD1 C 25.163 0.031 2 156 485 18 LEU CD2 C 24.814 0.096 2 157 485 18 LEU N N 126.373 0.026 1 158 486 19 ARG H H 8.997 0.003 1 159 486 19 ARG HA H 5.252 0.005 1 160 486 19 ARG HB2 H 1.505 0.004 2 161 486 19 ARG HG2 H 1.355 0.004 2 162 486 19 ARG HD2 H 1.968 0.005 2 163 486 19 ARG HD3 H 2.443 0.003 2 164 486 19 ARG HE H 7.115 0.001 1 165 486 19 ARG C C 174.307 0.005 1 166 486 19 ARG CA C 55.171 0.064 1 167 486 19 ARG CB C 32.961 0.058 1 168 486 19 ARG CG C 27.772 0.036 1 169 486 19 ARG CD C 43.224 0.020 1 170 486 19 ARG N N 121.944 0.032 1 171 486 19 ARG NE N 116.579 0.002 1 172 487 20 ALA H H 9.441 0.003 1 173 487 20 ALA HA H 5.008 0.003 1 174 487 20 ALA HB H 1.407 0.009 1 175 487 20 ALA C C 175.461 0.073 1 176 487 20 ALA CA C 50.028 0.097 1 177 487 20 ALA CB C 22.787 0.027 1 178 487 20 ALA N N 128.476 0.037 1 179 488 21 GLU H H 8.559 0.002 1 180 488 21 GLU HA H 4.541 0.008 1 181 488 21 GLU HB2 H 2.296 0.009 2 182 488 21 GLU HB3 H 2.078 0.005 2 183 488 21 GLU HG2 H 2.467 0.004 2 184 488 21 GLU HG3 H 2.585 0.004 2 185 488 21 GLU C C 176.281 0.000 1 186 488 21 GLU CA C 55.765 0.049 1 187 488 21 GLU CB C 29.014 0.080 1 188 488 21 GLU CG C 36.944 0.054 1 189 488 21 GLU N N 119.155 0.036 1 190 489 22 PRO HA H 4.145 0.007 1 191 489 22 PRO HB3 H 2.047 0.008 2 192 489 22 PRO HG2 H 1.802 0.005 2 193 489 22 PRO HD2 H 3.823 0.008 2 194 489 22 PRO C C 175.386 0.000 1 195 489 22 PRO CA C 64.855 0.096 1 196 489 22 PRO CB C 31.633 0.075 1 197 489 22 PRO CG C 27.796 0.048 1 198 489 22 PRO CD C 50.627 0.043 1 199 490 23 ASN H H 7.758 0.002 1 200 490 23 ASN HA H 4.668 0.005 1 201 490 23 ASN HB2 H 2.723 0.007 2 202 490 23 ASN HB3 H 3.016 0.006 2 203 490 23 ASN HD21 H 6.808 0.002 2 204 490 23 ASN HD22 H 7.621 0.000 2 205 490 23 ASN C C 175.458 0.011 1 206 490 23 ASN CA C 53.091 0.079 1 207 490 23 ASN CB C 37.596 0.065 1 208 490 23 ASN N N 112.734 0.030 1 209 490 23 ASN ND2 N 112.379 0.006 1 210 491 24 VAL H H 7.865 0.002 1 211 491 24 VAL HA H 3.682 0.004 1 212 491 24 VAL HB H 2.200 0.006 1 213 491 24 VAL HG1 H 0.510 0.008 1 214 491 24 VAL HG2 H 0.983 0.010 1 215 491 24 VAL C C 174.050 0.004 1 216 491 24 VAL CA C 64.552 0.075 1 217 491 24 VAL CB C 31.507 0.062 1 218 491 24 VAL CG1 C 21.637 0.079 1 219 491 24 VAL CG2 C 22.997 0.018 1 220 491 24 VAL N N 123.954 0.027 1 221 492 25 GLU H H 7.653 0.003 1 222 492 25 GLU HA H 4.967 0.003 1 223 492 25 GLU HB2 H 1.912 0.007 1 224 492 25 GLU HB3 H 2.510 0.004 1 225 492 25 GLU HG2 H 2.378 0.004 1 226 492 25 GLU HG3 H 2.312 0.009 1 227 492 25 GLU C C 177.312 0.001 1 228 492 25 GLU CA C 53.689 0.057 1 229 492 25 GLU CB C 32.579 0.032 1 230 492 25 GLU CG C 35.495 0.092 1 231 492 25 GLU N N 123.090 0.046 1 232 493 26 VAL H H 9.184 0.002 1 233 493 26 VAL HA H 3.239 0.004 1 234 493 26 VAL HB H 2.189 0.004 1 235 493 26 VAL HG1 H 0.979 0.011 1 236 493 26 VAL HG2 H 1.270 0.009 1 237 493 26 VAL C C 178.627 0.003 1 238 493 26 VAL CA C 68.186 0.037 1 239 493 26 VAL CB C 31.631 0.085 1 240 493 26 VAL CG1 C 21.224 0.084 1 241 493 26 VAL CG2 C 23.118 0.032 1 242 493 26 VAL N N 122.164 0.019 1 243 494 27 GLU H H 8.839 0.002 1 244 494 27 GLU HA H 4.055 0.007 1 245 494 27 GLU HB2 H 2.054 0.010 2 246 494 27 GLU HG2 H 2.355 0.006 2 247 494 27 GLU CA C 59.524 0.059 1 248 494 27 GLU CB C 28.977 0.045 1 249 494 27 GLU CG C 36.496 0.085 1 250 494 27 GLU CD C 178.390 0.007 1 251 494 27 GLU N N 115.753 0.027 1 252 495 28 THR H H 7.194 0.002 1 253 495 28 THR HA H 3.907 0.003 1 254 495 28 THR HB H 4.361 0.005 1 255 495 28 THR HG2 H 1.300 0.008 1 256 495 28 THR C C 177.545 0.002 1 257 495 28 THR CA C 65.813 0.061 1 258 495 28 THR CB C 68.299 0.096 1 259 495 28 THR CG2 C 22.232 0.061 1 260 495 28 THR N N 115.776 0.021 1 261 496 29 LEU H H 7.427 0.002 1 262 496 29 LEU HA H 3.838 0.007 1 263 496 29 LEU HB2 H 1.129 0.011 1 264 496 29 LEU HB3 H 1.676 0.003 1 265 496 29 LEU HG H 1.089 0.010 1 266 496 29 LEU HD1 H -0.111 0.009 1 267 496 29 LEU HD2 H 0.235 0.009 1 268 496 29 LEU C C 178.031 0.003 1 269 496 29 LEU CA C 58.195 0.078 1 270 496 29 LEU CB C 42.293 0.057 1 271 496 29 LEU CG C 27.230 0.048 1 272 496 29 LEU CD1 C 24.612 0.074 2 273 496 29 LEU CD2 C 24.189 0.074 2 274 496 29 LEU N N 121.956 0.020 1 275 497 30 ARG H H 8.256 0.002 1 276 497 30 ARG HA H 3.640 0.004 1 277 497 30 ARG HB2 H 1.713 0.008 1 278 497 30 ARG HB3 H 1.798 0.010 1 279 497 30 ARG HG2 H 1.693 0.005 1 280 497 30 ARG HG3 H 1.586 0.006 1 281 497 30 ARG HD2 H 3.207 0.004 2 282 497 30 ARG HE H 7.697 0.000 1 283 497 30 ARG C C 178.232 0.003 1 284 497 30 ARG CA C 61.496 0.048 1 285 497 30 ARG CB C 29.691 0.074 1 286 497 30 ARG CG C 27.715 0.084 1 287 497 30 ARG CD C 43.123 0.012 1 288 497 30 ARG N N 119.198 0.025 1 289 497 30 ARG NE N 114.206 0.006 1 290 498 31 ARG H H 8.130 0.002 1 291 498 31 ARG HA H 4.070 0.006 1 292 498 31 ARG HB2 H 1.946 0.005 2 293 498 31 ARG HG2 H 1.675 0.007 2 294 498 31 ARG HG3 H 1.820 0.010 2 295 498 31 ARG HD2 H 3.251 0.004 2 296 498 31 ARG HE H 7.513 0.002 1 297 498 31 ARG C C 178.061 0.014 1 298 498 31 ARG CA C 59.359 0.049 1 299 498 31 ARG CB C 30.069 0.051 1 300 498 31 ARG CG C 27.505 0.068 1 301 498 31 ARG CD C 43.518 0.065 1 302 498 31 ARG N N 117.794 0.036 1 303 498 31 ARG NE N 116.575 0.005 1 304 499 32 PHE H H 7.975 0.001 1 305 499 32 PHE HA H 4.299 0.005 1 306 499 32 PHE HB2 H 3.202 0.006 2 307 499 32 PHE HB3 H 3.301 0.005 2 308 499 32 PHE HD1 H 7.156 0.000 1 309 499 32 PHE HE1 H 7.165 0.000 1 310 499 32 PHE C C 176.318 0.004 1 311 499 32 PHE CA C 61.237 0.054 1 312 499 32 PHE CB C 39.344 0.065 1 313 499 32 PHE N N 120.403 0.024 1 314 500 33 LEU H H 8.100 0.003 1 315 500 33 LEU HA H 3.602 0.003 1 316 500 33 LEU HB2 H 2.169 0.007 1 317 500 33 LEU HB3 H 1.036 0.004 1 318 500 33 LEU HG H 2.069 0.008 1 319 500 33 LEU HD1 H 0.829 0.010 1 320 500 33 LEU HD2 H 0.671 0.010 1 321 500 33 LEU C C 178.800 0.004 1 322 500 33 LEU CA C 58.432 0.054 1 323 500 33 LEU CB C 41.766 0.071 1 324 500 33 LEU CG C 27.423 0.028 1 325 500 33 LEU CD1 C 26.455 0.099 2 326 500 33 LEU CD2 C 24.509 0.078 2 327 500 33 LEU N N 116.561 0.036 1 328 501 34 GLU H H 8.076 0.003 1 329 501 34 GLU HA H 4.346 0.005 1 330 501 34 GLU HB2 H 2.197 0.004 2 331 501 34 GLU HG2 H 2.261 0.007 2 332 501 34 GLU HG3 H 2.449 0.005 2 333 501 34 GLU C C 181.132 0.002 1 334 501 34 GLU CA C 59.672 0.055 1 335 501 34 GLU CB C 30.294 0.055 1 336 501 34 GLU CG C 36.878 0.048 1 337 501 34 GLU N N 117.687 0.032 1 338 502 35 GLU H H 8.790 0.002 1 339 502 35 GLU HA H 4.001 0.006 1 340 502 35 GLU HB2 H 2.015 0.004 2 341 502 35 GLU HB3 H 2.184 0.003 2 342 502 35 GLU HG2 H 2.272 0.004 2 343 502 35 GLU HG3 H 2.457 0.007 2 344 502 35 GLU C C 178.463 0.001 1 345 502 35 GLU CA C 59.251 0.057 1 346 502 35 GLU CB C 29.308 0.047 1 347 502 35 GLU CG C 36.844 0.055 1 348 502 35 GLU N N 121.032 0.035 1 349 503 36 LYS H H 7.492 0.002 1 350 503 36 LYS HA H 4.284 0.009 1 351 503 36 LYS HB2 H 1.649 0.007 2 352 503 36 LYS HB3 H 2.021 0.007 2 353 503 36 LYS HG2 H 0.572 0.003 2 354 503 36 LYS HG3 H 1.034 0.007 2 355 503 36 LYS HD2 H 1.353 0.005 2 356 503 36 LYS HE2 H 2.546 0.002 2 357 503 36 LYS HE3 H 2.629 0.004 2 358 503 36 LYS C C 176.085 0.004 1 359 503 36 LYS CA C 53.772 0.081 1 360 503 36 LYS CB C 31.260 0.064 1 361 503 36 LYS CG C 23.569 0.064 1 362 503 36 LYS CD C 27.268 0.090 1 363 503 36 LYS CE C 42.842 0.073 1 364 503 36 LYS N N 114.801 0.021 1 365 504 37 GLY H H 7.783 0.003 1 366 504 37 GLY HA2 H 3.742 0.009 2 367 504 37 GLY HA3 H 3.869 0.010 2 368 504 37 GLY C C 174.233 0.009 1 369 504 37 GLY CA C 46.058 0.079 1 370 504 37 GLY N N 106.768 0.032 1 371 505 38 PHE H H 8.524 0.001 1 372 505 38 PHE HA H 4.636 0.007 1 373 505 38 PHE HB2 H 2.682 0.010 2 374 505 38 PHE HD1 H 6.939 0.000 1 375 505 38 PHE HE1 H 6.943 0.000 1 376 505 38 PHE C C 174.567 0.000 1 377 505 38 PHE CA C 56.687 0.022 1 378 505 38 PHE CB C 39.947 0.035 1 379 505 38 PHE N N 120.048 0.030 1 380 506 39 PRO HA H 4.877 0.002 1 381 506 39 PRO HB2 H 2.352 0.006 1 382 506 39 PRO HB3 H 2.082 0.007 1 383 506 39 PRO HG2 H 1.969 0.002 1 384 506 39 PRO HG3 H 2.095 0.003 1 385 506 39 PRO HD2 H 3.539 0.005 1 386 506 39 PRO HD3 H 3.902 0.007 1 387 506 39 PRO C C 175.569 0.000 1 388 506 39 PRO CA C 62.687 0.085 1 389 506 39 PRO CB C 28.472 0.095 1 390 506 39 PRO CG C 27.932 0.089 1 391 506 39 PRO CD C 51.045 0.052 1 392 507 40 GLY H H 8.623 0.003 1 393 507 40 GLY HA2 H 3.837 0.009 1 394 507 40 GLY HA3 H 3.934 0.007 1 395 507 40 GLY C C 175.760 0.004 1 396 507 40 GLY CA C 48.453 0.077 1 397 507 40 GLY N N 111.588 0.028 1 398 508 41 LYS H H 9.070 0.002 1 399 508 41 LYS HA H 4.059 0.003 1 400 508 41 LYS HB2 H 1.808 0.009 2 401 508 41 LYS HB3 H 1.856 0.009 2 402 508 41 LYS HG2 H 1.408 0.006 2 403 508 41 LYS HG3 H 1.475 0.010 2 404 508 41 LYS HD2 H 1.677 0.004 2 405 508 41 LYS HE2 H 2.990 0.002 2 406 508 41 LYS C C 177.738 0.004 1 407 508 41 LYS CA C 59.552 0.090 1 408 508 41 LYS CB C 32.006 0.043 1 409 508 41 LYS CG C 25.221 0.053 1 410 508 41 LYS CD C 29.316 0.078 1 411 508 41 LYS CE C 42.026 0.067 1 412 508 41 LYS N N 121.654 0.023 1 413 509 42 GLU H H 8.148 0.003 1 414 509 42 GLU HA H 4.244 0.006 1 415 509 42 GLU HB2 H 1.936 0.010 2 416 509 42 GLU HB3 H 2.160 0.008 2 417 509 42 GLU HG2 H 2.187 0.009 2 418 509 42 GLU HG3 H 2.348 0.004 2 419 509 42 GLU C C 176.155 0.003 1 420 509 42 GLU CA C 57.183 0.073 1 421 509 42 GLU CB C 30.129 0.042 1 422 509 42 GLU CG C 36.992 0.043 1 423 509 42 GLU N N 115.978 0.023 1 424 510 43 ALA H H 7.277 0.002 1 425 510 43 ALA HA H 4.660 0.007 1 426 510 43 ALA HB H 1.372 0.008 1 427 510 43 ALA C C 177.426 0.002 1 428 510 43 ALA CA C 52.498 0.042 1 429 510 43 ALA CB C 19.345 0.073 1 430 510 43 ALA N N 120.095 0.028 1 431 511 44 VAL H H 8.767 0.003 1 432 511 44 VAL HA H 4.366 0.005 1 433 511 44 VAL HB H 1.945 0.008 1 434 511 44 VAL HG1 H 0.934 0.010 1 435 511 44 VAL HG2 H 0.973 0.001 1 436 511 44 VAL C C 175.899 0.003 1 437 511 44 VAL CA C 62.511 0.071 1 438 511 44 VAL CB C 32.618 0.062 1 439 511 44 VAL CG1 C 20.911 0.046 1 440 511 44 VAL N N 124.949 0.023 1 441 512 45 ILE H H 8.671 0.003 1 442 512 45 ILE HA H 5.286 0.003 1 443 512 45 ILE HB H 1.726 0.008 1 444 512 45 ILE HG12 H 0.916 0.010 2 445 512 45 ILE HG13 H 1.564 0.005 2 446 512 45 ILE HG2 H 0.896 0.009 1 447 512 45 ILE HD1 H 0.751 0.009 1 448 512 45 ILE C C 174.820 0.002 1 449 512 45 ILE CA C 60.318 0.061 1 450 512 45 ILE CB C 40.531 0.048 1 451 512 45 ILE CG1 C 27.588 0.088 1 452 512 45 ILE CG2 C 19.139 0.070 1 453 512 45 ILE CD1 C 13.845 0.032 1 454 512 45 ILE N N 128.844 0.022 1 455 513 46 THR H H 9.134 0.003 1 456 513 46 THR HA H 4.714 0.006 1 457 513 46 THR HB H 4.061 0.009 1 458 513 46 THR HG2 H 1.194 0.005 1 459 513 46 THR C C 173.121 0.001 1 460 513 46 THR CA C 60.381 0.093 1 461 513 46 THR CB C 71.726 0.034 1 462 513 46 THR CG2 C 21.939 0.065 1 463 513 46 THR N N 121.213 0.015 1 464 514 47 GLN H H 9.105 0.003 1 465 514 47 GLN HA H 4.580 0.008 1 466 514 47 GLN HB2 H 1.863 0.009 2 467 514 47 GLN HB3 H 1.973 0.005 2 468 514 47 GLN HG2 H 1.851 0.009 2 469 514 47 GLN HG3 H 2.063 0.006 2 470 514 47 GLN HE21 H 6.763 0.001 2 471 514 47 GLN HE22 H 7.443 0.002 2 472 514 47 GLN C C 175.624 0.002 1 473 514 47 GLN CA C 55.702 0.064 1 474 514 47 GLN CB C 29.875 0.067 1 475 514 47 GLN CG C 33.918 0.084 1 476 514 47 GLN N N 125.968 0.030 1 477 514 47 GLN NE2 N 109.910 0.007 1 478 515 48 VAL H H 8.454 0.003 1 479 515 48 VAL HA H 4.125 0.004 1 480 515 48 VAL HB H 1.903 0.003 1 481 515 48 VAL HG1 H 0.841 0.009 1 482 515 48 VAL HG2 H 0.763 0.010 1 483 515 48 VAL C C 175.645 0.006 1 484 515 48 VAL CA C 61.620 0.090 1 485 515 48 VAL CB C 33.250 0.031 1 486 515 48 VAL CG1 C 20.998 0.079 1 487 515 48 VAL CG2 C 20.288 0.046 1 488 515 48 VAL N N 126.324 0.036 1 489 516 49 GLN H H 8.479 0.004 1 490 516 49 GLN HA H 4.206 0.005 1 491 516 49 GLN HB2 H 1.958 0.010 2 492 516 49 GLN HB3 H 2.016 0.010 2 493 516 49 GLN HG2 H 2.349 0.004 2 494 516 49 GLN HE21 H 6.843 0.001 2 495 516 49 GLN HE22 H 7.534 0.006 2 496 516 49 GLN C C 174.813 0.002 1 497 516 49 GLN CA C 56.314 0.075 1 498 516 49 GLN CB C 28.521 0.055 1 499 516 49 GLN CG C 33.486 0.036 1 500 516 49 GLN N N 124.662 0.016 1 501 516 49 GLN NE2 N 112.617 0.024 1 502 517 50 ALA H H 8.364 0.002 1 503 517 50 ALA HA H 4.692 0.004 1 504 517 50 ALA HB H 1.341 0.008 1 505 517 50 ALA C C 176.411 0.000 1 506 517 50 ALA CA C 50.106 0.025 1 507 517 50 ALA CB C 19.283 0.082 1 508 517 50 ALA N N 128.387 0.023 1 509 518 51 PRO HA H 4.491 0.003 1 510 518 51 PRO HB2 H 2.208 0.006 2 511 518 51 PRO HB3 H 2.066 0.006 2 512 518 51 PRO HG2 H 1.973 0.008 1 513 518 51 PRO HG3 H 2.057 0.005 1 514 518 51 PRO HD2 H 3.699 0.005 2 515 518 51 PRO C C 176.239 0.006 1 516 518 51 PRO CA C 63.965 0.035 1 517 518 51 PRO CB C 31.440 0.060 1 518 518 51 PRO CG C 27.233 0.059 1 519 518 51 PRO CD C 50.492 0.054 1 520 519 52 THR H H 7.491 0.002 1 521 519 52 THR HA H 4.460 0.004 1 522 519 52 THR HB H 4.237 0.009 1 523 519 52 THR HG2 H 0.884 0.005 1 524 519 52 THR C C 172.826 0.003 1 525 519 52 THR CA C 59.842 0.070 1 526 519 52 THR CB C 69.685 0.047 1 527 519 52 THR CG2 C 20.742 0.034 1 528 519 52 THR N N 110.768 0.035 1 529 520 53 ALA H H 8.102 0.003 1 530 520 53 ALA HA H 4.336 0.006 1 531 520 53 ALA HB H 1.265 0.010 1 532 520 53 ALA C C 177.860 0.005 1 533 520 53 ALA CA C 52.263 0.065 1 534 520 53 ALA CB C 19.125 0.064 1 535 520 53 ALA N N 124.420 0.020 1 536 521 54 ALA H H 8.132 0.004 1 537 521 54 ALA HA H 4.137 0.005 1 538 521 54 ALA HB H 1.330 0.007 1 539 521 54 ALA C C 176.223 0.005 1 540 521 54 ALA CA C 53.384 0.094 1 541 521 54 ALA CB C 19.514 0.059 1 542 521 54 ALA N N 120.888 0.021 1 543 522 55 TYR H H 6.946 0.001 1 544 522 55 TYR HA H 4.743 0.008 1 545 522 55 TYR HB2 H 3.050 0.004 2 546 522 55 TYR HD1 H 6.754 0.000 1 547 522 55 TYR HE1 H 6.727 0.000 1 548 522 55 TYR C C 173.661 0.002 1 549 522 55 TYR CA C 55.628 0.084 1 550 522 55 TYR CB C 40.214 0.048 1 551 522 55 TYR N N 110.588 0.022 1 552 523 56 ARG H H 8.928 0.002 1 553 523 56 ARG HA H 4.487 0.005 1 554 523 56 ARG HB2 H 1.308 0.005 2 555 523 56 ARG HB3 H 1.437 0.008 2 556 523 56 ARG HG2 H 1.427 0.005 2 557 523 56 ARG HG3 H 1.565 0.006 2 558 523 56 ARG HD2 H 3.072 0.003 2 559 523 56 ARG HD3 H 3.287 0.005 2 560 523 56 ARG HE H 7.155 0.001 1 561 523 56 ARG C C 174.079 0.006 1 562 523 56 ARG CA C 54.993 0.059 1 563 523 56 ARG CB C 34.651 0.073 1 564 523 56 ARG CG C 28.126 0.095 1 565 523 56 ARG CD C 44.014 0.046 1 566 523 56 ARG N N 118.218 0.016 1 567 523 56 ARG NE N 117.207 0.002 1 568 524 57 GLU H H 8.629 0.003 1 569 524 57 GLU HA H 5.503 0.003 1 570 524 57 GLU HB2 H 1.826 0.003 2 571 524 57 GLU HG2 H 1.975 0.005 2 572 524 57 GLU HG3 H 2.130 0.006 2 573 524 57 GLU C C 174.550 0.002 1 574 524 57 GLU CA C 54.544 0.082 1 575 524 57 GLU CB C 33.712 0.075 1 576 524 57 GLU CG C 37.415 0.063 1 577 524 57 GLU N N 123.232 0.030 1 578 525 58 PHE H H 9.027 0.005 1 579 525 58 PHE HA H 5.391 0.006 1 580 525 58 PHE HB2 H 2.275 0.006 1 581 525 58 PHE HB3 H 2.700 0.007 1 582 525 58 PHE HD2 H 6.710 0.000 1 583 525 58 PHE HE2 H 6.716 0.000 1 584 525 58 PHE C C 173.900 0.005 1 585 525 58 PHE CA C 56.268 0.049 1 586 525 58 PHE CB C 44.281 0.071 1 587 525 58 PHE N N 119.582 0.042 1 588 526 59 LEU H H 9.084 0.005 1 589 526 59 LEU HA H 5.319 0.006 1 590 526 59 LEU HB2 H 1.478 0.008 1 591 526 59 LEU HB3 H 1.733 0.006 1 592 526 59 LEU HG H 1.467 0.005 1 593 526 59 LEU HD1 H 0.790 0.008 1 594 526 59 LEU HD2 H 0.809 0.010 1 595 526 59 LEU C C 176.148 0.006 1 596 526 59 LEU CA C 53.906 0.080 1 597 526 59 LEU CB C 43.281 0.093 1 598 526 59 LEU CG C 27.507 0.069 1 599 526 59 LEU CD1 C 23.870 0.092 2 600 526 59 LEU CD2 C 25.083 0.058 2 601 526 59 LEU N N 123.751 0.042 1 602 527 60 VAL H H 9.318 0.003 1 603 527 60 VAL HA H 4.740 0.005 1 604 527 60 VAL HB H 2.147 0.005 1 605 527 60 VAL HG1 H 0.897 0.010 1 606 527 60 VAL HG2 H 0.794 0.009 1 607 527 60 VAL C C 174.119 0.007 1 608 527 60 VAL CA C 61.051 0.066 1 609 527 60 VAL CB C 34.817 0.071 1 610 527 60 VAL CG1 C 20.944 0.095 1 611 527 60 VAL CG2 C 21.516 0.081 1 612 527 60 VAL N N 125.617 0.028 1 613 528 61 LYS H H 9.344 0.004 1 614 528 61 LYS HA H 5.235 0.003 1 615 528 61 LYS HB2 H 1.790 0.006 1 616 528 61 LYS HB3 H 1.642 0.007 1 617 528 61 LYS HG2 H 1.158 0.005 2 618 528 61 LYS HG3 H 1.314 0.005 2 619 528 61 LYS HD2 H 1.494 0.003 2 620 528 61 LYS HE2 H 2.541 0.004 2 621 528 61 LYS HE3 H 2.676 0.004 2 622 528 61 LYS C C 174.852 0.002 1 623 528 61 LYS CA C 55.677 0.086 1 624 528 61 LYS CB C 34.214 0.049 1 625 528 61 LYS CG C 25.154 0.030 1 626 528 61 LYS CD C 29.555 0.047 1 627 528 61 LYS CE C 41.705 0.089 1 628 528 61 LYS N N 128.128 0.020 1 629 529 62 LEU H H 9.200 0.003 1 630 529 62 LEU HA H 5.001 0.004 1 631 529 62 LEU HB2 H 1.819 0.008 1 632 529 62 LEU HB3 H 1.785 0.001 1 633 529 62 LEU HG H 1.688 0.007 1 634 529 62 LEU HD1 H 0.936 0.008 1 635 529 62 LEU HD2 H 0.932 0.008 1 636 529 62 LEU C C 173.995 0.000 1 637 529 62 LEU CA C 52.428 0.016 1 638 529 62 LEU CB C 44.158 0.033 1 639 529 62 LEU CG C 27.816 0.081 1 640 529 62 LEU CD1 C 27.141 0.047 2 641 529 62 LEU CD2 C 25.156 0.080 2 642 529 62 LEU N N 126.681 0.032 1 643 530 63 PRO HA H 4.550 0.003 1 644 530 63 PRO HB2 H 2.201 0.004 2 645 530 63 PRO HB3 H 1.881 0.004 2 646 530 63 PRO HG2 H 1.815 0.004 2 647 530 63 PRO HG3 H 1.971 0.004 2 648 530 63 PRO HD2 H 3.460 0.003 2 649 530 63 PRO HD3 H 3.635 0.004 2 650 530 63 PRO CA C 61.919 0.020 1 651 530 63 PRO CB C 30.227 0.067 1 652 530 63 PRO CG C 27.180 0.069 1 653 530 63 PRO CD C 50.012 0.040 1 654 531 64 PRO HA H 4.243 0.003 1 655 531 64 PRO HB2 H 2.086 0.005 2 656 531 64 PRO HB3 H 1.801 0.004 2 657 531 64 PRO HG2 H 1.867 0.008 2 658 531 64 PRO HG3 H 2.096 0.003 2 659 531 64 PRO HD2 H 3.456 0.004 2 660 531 64 PRO HD3 H 3.548 0.003 2 661 531 64 PRO C C 176.501 0.009 1 662 531 64 PRO CA C 64.101 0.053 1 663 531 64 PRO CB C 31.660 0.094 1 664 531 64 PRO CG C 27.830 0.079 1 665 531 64 PRO CD C 49.874 0.066 1 666 532 65 LEU H H 8.329 0.002 1 667 532 65 LEU HA H 4.786 0.006 1 668 532 65 LEU HB2 H 1.583 0.005 2 669 532 65 LEU HB3 H 1.711 0.005 2 670 532 65 LEU HG H 2.116 0.006 1 671 532 65 LEU HD1 H 1.001 0.007 1 672 532 65 LEU HD2 H 1.025 0.009 1 673 532 65 LEU C C 177.715 0.003 1 674 532 65 LEU CA C 52.731 0.035 1 675 532 65 LEU CB C 46.850 0.056 1 676 532 65 LEU CG C 26.016 0.066 1 677 532 65 LEU CD1 C 26.884 0.067 2 678 532 65 LEU CD2 C 23.685 0.048 2 679 532 65 LEU N N 124.045 0.030 1 680 533 66 SER H H 8.668 0.003 1 681 533 66 SER HA H 4.420 0.009 1 682 533 66 SER HB2 H 4.094 0.006 2 683 533 66 SER HB3 H 4.377 0.004 2 684 533 66 SER C C 174.562 0.003 1 685 533 66 SER CA C 57.540 0.073 1 686 533 66 SER CB C 64.296 0.073 1 687 533 66 SER N N 118.700 0.017 1 688 534 67 ASP H H 9.056 0.003 1 689 534 67 ASP HA H 4.364 0.009 1 690 534 67 ASP HB2 H 2.662 0.003 2 691 534 67 ASP C C 178.204 0.005 1 692 534 67 ASP CA C 58.538 0.074 1 693 534 67 ASP CB C 40.400 0.062 1 694 534 67 ASP N N 122.537 0.033 1 695 535 68 GLU H H 8.868 0.003 1 696 535 68 GLU HA H 4.043 0.006 1 697 535 68 GLU HB2 H 2.014 0.010 2 698 535 68 GLU HB3 H 2.074 0.007 2 699 535 68 GLU HG2 H 2.352 0.005 2 700 535 68 GLU C C 179.806 0.001 1 701 535 68 GLU CA C 60.141 0.045 1 702 535 68 GLU CB C 29.067 0.097 1 703 535 68 GLU CG C 36.628 0.000 1 704 535 68 GLU N N 117.059 0.039 1 705 536 69 ARG H H 7.699 0.002 1 706 536 69 ARG HA H 4.317 0.003 1 707 536 69 ARG HB2 H 2.127 0.007 1 708 536 69 ARG HB3 H 2.008 0.005 1 709 536 69 ARG HG2 H 1.883 0.002 1 710 536 69 ARG HG3 H 1.680 0.009 1 711 536 69 ARG HD2 H 3.142 0.007 2 712 536 69 ARG HD3 H 3.261 0.006 2 713 536 69 ARG HE H 6.996 0.002 1 714 536 69 ARG C C 177.941 0.003 1 715 536 69 ARG CA C 58.603 0.071 1 716 536 69 ARG CB C 30.096 0.080 1 717 536 69 ARG CG C 27.362 0.096 1 718 536 69 ARG CD C 42.823 0.095 1 719 536 69 ARG N N 120.461 0.020 1 720 536 69 ARG NE N 115.599 0.001 1 721 537 70 ARG H H 8.936 0.003 1 722 537 70 ARG HA H 4.097 0.006 1 723 537 70 ARG HB2 H 1.783 0.009 2 724 537 70 ARG HB3 H 2.114 0.009 2 725 537 70 ARG HG2 H 1.544 0.008 2 726 537 70 ARG HG3 H 1.693 0.007 2 727 537 70 ARG HD2 H 3.164 0.007 2 728 537 70 ARG HE H 7.056 0.002 1 729 537 70 ARG CA C 59.274 0.055 1 730 537 70 ARG CB C 30.061 0.066 1 731 537 70 ARG CG C 27.553 0.083 1 732 537 70 ARG CD C 43.185 0.040 1 733 537 70 ARG CZ C 179.490 0.001 1 734 537 70 ARG N N 121.402 0.021 1 735 537 70 ARG NE N 113.114 0.011 1 736 538 71 LEU H H 8.193 0.002 1 737 538 71 LEU HA H 4.092 0.004 1 738 538 71 LEU HB2 H 1.577 0.005 2 739 538 71 LEU HB3 H 1.850 0.006 2 740 538 71 LEU HG H 1.752 0.006 1 741 538 71 LEU HD1 H 0.903 0.009 1 742 538 71 LEU HD2 H 0.902 0.011 1 743 538 71 LEU C C 179.590 0.008 1 744 538 71 LEU CA C 57.937 0.052 1 745 538 71 LEU CB C 41.683 0.046 1 746 538 71 LEU CG C 27.438 0.058 1 747 538 71 LEU CD1 C 24.817 0.011 2 748 538 71 LEU CD2 C 23.525 0.055 2 749 538 71 LEU N N 119.823 0.040 1 750 539 72 GLU H H 7.769 0.002 1 751 539 72 GLU HA H 4.153 0.006 1 752 539 72 GLU HB2 H 2.290 0.001 2 753 539 72 GLU HB3 H 2.256 0.010 2 754 539 72 GLU HG2 H 2.290 0.004 2 755 539 72 GLU HG3 H 2.378 0.006 2 756 539 72 GLU C C 178.495 0.001 1 757 539 72 GLU CA C 59.185 0.050 1 758 539 72 GLU CB C 29.611 0.069 1 759 539 72 GLU CG C 35.223 0.039 1 760 539 72 GLU N N 121.162 0.019 1 761 540 73 LEU H H 8.238 0.004 1 762 540 73 LEU HA H 3.512 0.007 1 763 540 73 LEU HB2 H 0.795 0.006 2 764 540 73 LEU HB3 H 1.608 0.005 2 765 540 73 LEU HG H 0.181 0.005 1 766 540 73 LEU HD1 H -0.498 0.008 1 767 540 73 LEU HD2 H 0.043 0.011 1 768 540 73 LEU C C 177.667 0.007 1 769 540 73 LEU CA C 57.582 0.094 1 770 540 73 LEU CB C 39.398 0.059 1 771 540 73 LEU CG C 25.389 0.085 1 772 540 73 LEU CD1 C 20.789 0.025 2 773 540 73 LEU CD2 C 25.212 0.042 2 774 540 73 LEU N N 120.367 0.034 1 775 541 74 GLU H H 8.058 0.006 1 776 541 74 GLU HA H 3.790 0.003 1 777 541 74 GLU HB2 H 2.267 0.009 1 778 541 74 GLU HB3 H 2.343 0.008 1 779 541 74 GLU HG2 H 2.271 0.006 2 780 541 74 GLU HG3 H 2.728 0.003 2 781 541 74 GLU C C 179.571 0.003 1 782 541 74 GLU CA C 60.795 0.041 1 783 541 74 GLU CB C 29.436 0.021 1 784 541 74 GLU CG C 37.302 0.068 1 785 541 74 GLU N N 117.441 0.046 1 786 542 75 ARG H H 7.868 0.002 1 787 542 75 ARG HA H 4.198 0.004 1 788 542 75 ARG HB2 H 2.069 0.005 2 789 542 75 ARG HG2 H 1.642 0.005 2 790 542 75 ARG HG3 H 1.871 0.006 2 791 542 75 ARG HD2 H 3.239 0.009 2 792 542 75 ARG HD3 H 3.281 0.009 2 793 542 75 ARG HE H 7.548 0.001 1 794 542 75 ARG C C 179.681 0.008 1 795 542 75 ARG CA C 59.649 0.060 1 796 542 75 ARG CB C 30.121 0.072 1 797 542 75 ARG CG C 27.581 0.039 1 798 542 75 ARG CD C 43.557 0.017 1 799 542 75 ARG N N 119.407 0.021 1 800 542 75 ARG NE N 115.353 0.002 1 801 543 76 LEU H H 8.422 0.002 1 802 543 76 LEU HA H 4.342 0.008 1 803 543 76 LEU HB2 H 1.394 0.005 2 804 543 76 LEU HB3 H 2.046 0.007 2 805 543 76 LEU HG H 1.967 0.006 1 806 543 76 LEU HD1 H 0.855 0.009 1 807 543 76 LEU HD2 H 0.906 0.008 1 808 543 76 LEU C C 180.745 0.001 1 809 543 76 LEU CA C 57.899 0.078 1 810 543 76 LEU CB C 42.637 0.060 1 811 543 76 LEU CG C 26.468 0.063 1 812 543 76 LEU CD1 C 25.993 0.063 2 813 543 76 LEU CD2 C 23.053 0.064 2 814 543 76 LEU N N 122.117 0.033 1 815 544 77 PHE H H 8.999 0.005 1 816 544 77 PHE HA H 4.253 0.006 1 817 544 77 PHE HB2 H 2.750 0.009 2 818 544 77 PHE HB3 H 3.107 0.008 2 819 544 77 PHE HD2 H 6.646 0.000 1 820 544 77 PHE HE2 H 6.209 0.000 1 821 544 77 PHE C C 177.808 0.003 1 822 544 77 PHE CA C 58.967 0.042 1 823 544 77 PHE CB C 37.942 0.079 1 824 544 77 PHE N N 119.457 0.031 1 825 545 78 ALA H H 7.326 0.003 1 826 545 78 ALA HA H 4.679 0.009 1 827 545 78 ALA HB H 1.601 0.009 1 828 545 78 ALA C C 180.051 0.003 1 829 545 78 ALA CA C 54.604 0.082 1 830 545 78 ALA CB C 19.353 0.074 1 831 545 78 ALA N N 118.837 0.032 1 832 546 79 SER H H 8.841 0.003 1 833 546 79 SER HA H 4.353 0.008 1 834 546 79 SER HB2 H 3.991 0.009 2 835 546 79 SER C C 176.003 0.003 1 836 546 79 SER CA C 60.965 0.076 1 837 546 79 SER CB C 63.783 0.098 1 838 546 79 SER N N 112.310 0.032 1 839 547 80 GLU H H 8.549 0.004 1 840 547 80 GLU HA H 4.632 0.006 1 841 547 80 GLU HB2 H 2.217 0.009 2 842 547 80 GLU HB3 H 2.345 0.006 2 843 547 80 GLU HG2 H 2.355 0.006 2 844 547 80 GLU HG3 H 2.452 0.005 2 845 547 80 GLU C C 177.185 0.002 1 846 547 80 GLU CA C 57.861 0.064 1 847 547 80 GLU CB C 30.708 0.061 1 848 547 80 GLU CG C 36.858 0.021 1 849 547 80 GLU N N 119.482 0.018 1 850 548 81 LEU H H 7.017 0.003 1 851 548 81 LEU HA H 4.198 0.003 1 852 548 81 LEU HB2 H 0.872 0.006 2 853 548 81 LEU HB3 H 1.743 0.004 2 854 548 81 LEU HG H 1.236 0.006 1 855 548 81 LEU HD1 H 0.317 0.010 1 856 548 81 LEU HD2 H 0.351 0.010 1 857 548 81 LEU C C 176.014 0.005 1 858 548 81 LEU CA C 54.596 0.073 1 859 548 81 LEU CB C 42.144 0.055 1 860 548 81 LEU CG C 26.477 0.044 1 861 548 81 LEU CD1 C 23.694 0.061 2 862 548 81 LEU CD2 C 24.807 0.041 2 863 548 81 LEU N N 117.466 0.024 1 864 549 82 LYS H H 7.067 0.002 1 865 549 82 LYS HA H 4.094 0.006 1 866 549 82 LYS HB2 H 1.923 0.007 2 867 549 82 LYS HB3 H 2.102 0.007 2 868 549 82 LYS HG2 H 1.624 0.010 2 869 549 82 LYS HD2 H 1.281 0.005 2 870 549 82 LYS HE2 H 2.998 0.004 2 871 549 82 LYS C C 176.010 0.013 1 872 549 82 LYS CA C 56.828 0.050 1 873 549 82 LYS CB C 28.540 0.078 1 874 549 82 LYS CD C 24.706 0.099 1 875 549 82 LYS CE C 42.495 0.025 1 876 549 82 LYS N N 112.303 0.021 1 877 550 83 ALA H H 8.055 0.003 1 878 550 83 ALA HA H 4.846 0.003 1 879 550 83 ALA HB H 0.965 0.007 1 880 550 83 ALA C C 176.381 0.002 1 881 550 83 ALA CA C 50.506 0.038 1 882 550 83 ALA CB C 21.108 0.085 1 883 550 83 ALA N N 122.140 0.022 1 884 551 84 THR H H 8.739 0.003 1 885 551 84 THR HA H 4.332 0.004 1 886 551 84 THR HB H 3.810 0.009 1 887 551 84 THR HG2 H 1.045 0.003 1 888 551 84 THR C C 174.049 0.005 1 889 551 84 THR CA C 62.027 0.083 1 890 551 84 THR CB C 70.716 0.088 1 891 551 84 THR CG2 C 21.385 0.094 1 892 551 84 THR N N 116.196 0.038 1 893 552 85 VAL H H 9.039 0.007 1 894 552 85 VAL HA H 4.065 0.004 1 895 552 85 VAL HB H 2.199 0.003 1 896 552 85 VAL HG1 H 1.005 0.007 1 897 552 85 VAL HG2 H 0.963 0.008 1 898 552 85 VAL C C 175.524 0.002 1 899 552 85 VAL CA C 62.788 0.083 1 900 552 85 VAL CB C 31.149 0.088 1 901 552 85 VAL CG1 C 22.250 0.078 1 902 552 85 VAL CG2 C 21.904 0.011 1 903 552 85 VAL N N 128.245 0.069 1 904 553 86 LEU H H 8.889 0.003 1 905 553 86 LEU HA H 4.235 0.006 1 906 553 86 LEU HB2 H 1.412 0.007 2 907 553 86 LEU HB3 H 1.483 0.009 2 908 553 86 LEU HG H 1.455 0.006 1 909 553 86 LEU HD1 H 0.702 0.008 1 910 553 86 LEU HD2 H 0.651 0.010 1 911 553 86 LEU C C 177.227 0.002 1 912 553 86 LEU CA C 55.925 0.080 1 913 553 86 LEU CB C 42.465 0.063 1 914 553 86 LEU CG C 26.994 0.022 1 915 553 86 LEU CD1 C 25.142 0.053 2 916 553 86 LEU CD2 C 22.632 0.037 2 917 553 86 LEU N N 130.286 0.033 1 918 554 87 ALA H H 7.733 0.003 1 919 554 87 ALA HA H 4.519 0.005 1 920 554 87 ALA HB H 1.353 0.010 1 921 554 87 ALA C C 175.553 0.001 1 922 554 87 ALA CA C 52.116 0.081 1 923 554 87 ALA CB C 21.842 0.050 1 924 554 87 ALA N N 118.809 0.027 1 925 555 88 SER H H 8.265 0.002 1 926 555 88 SER HA H 5.004 0.006 1 927 555 88 SER HB2 H 3.314 0.008 2 928 555 88 SER HB3 H 3.646 0.009 2 929 555 88 SER C C 173.145 0.002 1 930 555 88 SER CA C 57.002 0.072 1 931 555 88 SER CB C 65.822 0.073 1 932 555 88 SER N N 114.206 0.031 1 933 556 89 GLU H H 8.404 0.002 1 934 556 89 GLU HA H 4.647 0.004 1 935 556 89 GLU HB2 H 1.903 0.008 2 936 556 89 GLU HB3 H 2.026 0.009 2 937 556 89 GLU HG2 H 2.102 0.003 2 938 556 89 GLU C C 174.581 0.000 1 939 556 89 GLU CA C 55.205 0.050 1 940 556 89 GLU CB C 33.145 0.068 1 941 556 89 GLU CG C 35.645 0.024 1 942 556 89 GLU N N 120.733 0.037 1 943 557 90 THR H H 8.730 0.002 1 944 557 90 THR HA H 4.885 0.005 1 945 557 90 THR HB H 4.003 0.004 1 946 557 90 THR HG2 H 1.193 0.009 1 947 557 90 THR C C 174.228 0.002 1 948 557 90 THR CA C 62.105 0.097 1 949 557 90 THR CB C 69.975 0.024 1 950 557 90 THR CG2 C 21.974 0.016 1 951 557 90 THR N N 120.158 0.015 1 952 558 91 VAL H H 8.508 0.003 1 953 558 91 VAL HA H 4.123 0.007 1 954 558 91 VAL HB H 2.016 0.004 1 955 558 91 VAL HG1 H 0.908 0.010 1 956 558 91 VAL HG2 H 0.834 0.010 1 957 558 91 VAL C C 175.310 0.002 1 958 558 91 VAL CA C 62.217 0.057 1 959 558 91 VAL CB C 33.089 0.051 1 960 558 91 VAL CG1 C 21.562 0.033 1 961 558 91 VAL CG2 C 20.643 0.094 1 962 558 91 VAL N N 127.231 0.032 1 963 559 92 GLY H H 8.198 0.002 1 964 559 92 GLY HA2 H 3.762 0.010 2 965 559 92 GLY HA3 H 3.833 0.008 2 966 559 92 GLY C C 178.621 0.000 1 967 559 92 GLY CA C 46.156 0.041 1 968 559 92 GLY N N 120.687 0.017 1 stop_ save_