data_27126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SH2B1/JAK2-pep complex ; _BMRB_accession_number 27126 _BMRB_flat_file_name bmr27126.str _Entry_type original _Submission_date 2017-06-05 _Accession_date 2017-06-05 _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 McKercher Marissa A. . 2 Guan Xiaoyang . . 3 Tan Zhongping . . 4 Wuttke Deborah S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 "13C chemical shifts" 102 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-17 update BMRB 'update entry citation' 2017-11-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27119 'SH2B1 SH2 Domain' stop_ _Original_release_date 2017-06-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Diversity in Peptide Recognition by the SH2 Domain of SH2B1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29127727 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McKercher Marissa A. . 2 Guan Xiaoyang . . 3 Tan Zhongping . . 4 Wuttke Deborah S. . stop_ _Journal_abbreviation Proteins _Journal_volume 86 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 164 _Page_last 176 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH2B1/JAK2-pep complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH2B1 SH2 Domain' $SH2B1_SH2_Domain 'JAK2 peptide' $JAK2_peptide_(FTPD-pYpELLTEN) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'The SH2 domain of SH2B1 bound to a phosphopeptide derived from janus kinase 2' save_ ######################## # Monomeric polymers # ######################## save_SH2B1_SH2_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH2B1_SH2_Domain _Molecular_mass 12812 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSHMDQPLSGYPWFHGMLSR LKAAQLVLTGGTGSHGVFLV RQSETRRGEYVLTFNFQGKA KHLRLSLNEEGQCRVQHLWF QSIFDMLEHFRVHPIPLESG GSSDVVLVSYVPSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 515 GLY 2 516 SER 3 517 HIS 4 518 MET 5 519 ASP 6 520 GLN 7 521 PRO 8 522 LEU 9 523 SER 10 524 GLY 11 525 TYR 12 526 PRO 13 527 TRP 14 528 PHE 15 529 HIS 16 530 GLY 17 531 MET 18 532 LEU 19 533 SER 20 534 ARG 21 535 LEU 22 536 LYS 23 537 ALA 24 538 ALA 25 539 GLN 26 540 LEU 27 541 VAL 28 542 LEU 29 543 THR 30 544 GLY 31 545 GLY 32 546 THR 33 547 GLY 34 548 SER 35 549 HIS 36 550 GLY 37 551 VAL 38 552 PHE 39 553 LEU 40 554 VAL 41 555 ARG 42 556 GLN 43 557 SER 44 558 GLU 45 559 THR 46 560 ARG 47 561 ARG 48 562 GLY 49 563 GLU 50 564 TYR 51 565 VAL 52 566 LEU 53 567 THR 54 568 PHE 55 569 ASN 56 570 PHE 57 571 GLN 58 572 GLY 59 573 LYS 60 574 ALA 61 575 LYS 62 576 HIS 63 577 LEU 64 578 ARG 65 579 LEU 66 580 SER 67 581 LEU 68 582 ASN 69 583 GLU 70 584 GLU 71 585 GLY 72 586 GLN 73 587 CYS 74 588 ARG 75 589 VAL 76 590 GLN 77 591 HIS 78 592 LEU 79 593 TRP 80 594 PHE 81 595 GLN 82 596 SER 83 597 ILE 84 598 PHE 85 599 ASP 86 600 MET 87 601 LEU 88 602 GLU 89 603 HIS 90 604 PHE 91 605 ARG 92 606 VAL 93 607 HIS 94 608 PRO 95 609 ILE 96 610 PRO 97 611 LEU 98 612 GLU 99 613 SER 100 614 GLY 101 615 GLY 102 616 SER 103 617 SER 104 618 ASP 105 619 VAL 106 620 VAL 107 621 LEU 108 622 VAL 109 623 SER 110 624 TYR 111 625 VAL 112 626 PRO 113 627 SER 114 628 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q9NRF2-1 . . . . . . stop_ save_ save_JAK2_peptide_(FTPD-pYpELLTEN) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common JAK2_peptide_(FTPD-pYpELLTEN) _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence ; FTPDYELLTEN ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 THR 3 PRO 4 ASP 5 TYR 6 GLU 7 LEU 8 LEU 9 THR 10 GLU 11 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH2B1_SH2_Domain 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 $SH2B1_SH2_Domain 'recombinant technology' . Escherichia coli BL21-DE3 pET15b 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 $SH2B1_SH2_Domain 1 mM '[U-100% 13C; U-100% 15N]' $JAK2_peptide_(FTPD-pYpELLTEN) 1.5 mM 'natural abundance' TRIS 50 mM 'natural abundance' TSP 150 uM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 pH 7.4 . 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 water C 13 protons ppm 52.86 internal direct . . . 0.251449519 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 120.14 internal direct . . . 0.101329112 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 CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' 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 'SH2B1 SH2 Domain' _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 1 518 4 MET H H 8.228 . 1 2 518 4 MET CA C 55.414 . 1 3 518 4 MET N N 121.365 . 1 4 519 5 ASP H H 8.287 . 1 5 519 5 ASP CA C 55.056 . 1 6 519 5 ASP N N 121.241 . 1 7 520 6 GLN H H 8.151 . 1 8 520 6 GLN CA C 53.559 . 1 9 520 6 GLN N N 119.357 . 1 10 522 8 LEU H H 8.129 . 1 11 522 8 LEU CA C 54.960 . 1 12 522 8 LEU N N 117.958 . 1 13 523 9 SER H H 7.384 . 1 14 523 9 SER CA C 60.340 . 1 15 523 9 SER N N 111.282 . 1 16 524 10 GLY H H 8.413 . 1 17 524 10 GLY CA C 44.910 . 1 18 524 10 GLY N N 110.847 . 1 19 525 11 TYR H H 7.395 . 1 20 525 11 TYR CA C 56.381 . 1 21 525 11 TYR N N 120.188 . 1 22 527 13 TRP H H 5.517 . 1 23 527 13 TRP CA C 52.959 . 1 24 527 13 TRP N N 109.708 . 1 25 528 14 PHE H H 7.611 . 1 26 528 14 PHE CA C 57.245 . 1 27 528 14 PHE N N 122.686 . 1 28 529 15 HIS H H 8.878 . 1 29 529 15 HIS CA C 56.197 . 1 30 529 15 HIS N N 125.691 . 1 31 531 17 MET H H 8.773 . 1 32 531 17 MET CA C 55.438 . 1 33 531 17 MET N N 127.324 . 1 34 532 18 LEU H H 7.387 . 1 35 532 18 LEU CA C 54.325 . 1 36 532 18 LEU N N 126.876 . 1 37 533 19 SER H H 8.301 . 1 38 533 19 SER CA C 57.760 . 1 39 533 19 SER N N 122.044 . 1 40 534 20 ARG H H 8.697 . 1 41 534 20 ARG CA C 60.203 . 1 42 534 20 ARG N N 123.034 . 1 43 535 21 LEU H H 8.141 . 1 44 535 21 LEU CA C 57.907 . 1 45 535 21 LEU N N 116.322 . 1 46 536 22 LYS H H 7.670 . 1 47 536 22 LYS CA C 58.658 . 1 48 536 22 LYS N N 119.876 . 1 49 537 23 ALA H H 8.596 . 1 50 537 23 ALA CA C 55.040 . 1 51 537 23 ALA N N 121.192 . 1 52 538 24 ALA H H 8.346 . 1 53 538 24 ALA CA C 54.816 . 1 54 538 24 ALA N N 117.821 . 1 55 539 25 GLN H H 7.556 . 1 56 539 25 GLN CA C 58.987 . 1 57 539 25 GLN N N 114.343 . 1 58 540 26 LEU H H 7.864 . 1 59 540 26 LEU CA C 57.931 . 1 60 540 26 LEU N N 117.178 . 1 61 541 27 VAL H H 7.591 . 1 62 541 27 VAL CA C 63.572 . 1 63 541 27 VAL N N 109.533 . 1 64 542 28 LEU H H 7.623 . 1 65 542 28 LEU CA C 55.228 . 1 66 542 28 LEU N N 118.720 . 1 67 543 29 THR H H 7.263 . 1 68 543 29 THR CA C 65.723 . 1 69 543 29 THR N N 118.890 . 1 70 545 31 GLY H H 8.422 . 1 71 545 31 GLY CA C 46.697 . 1 72 545 31 GLY N N 109.376 . 1 73 547 33 GLY H H 8.355 . 1 74 547 33 GLY CA C 46.291 . 1 75 547 33 GLY N N 109.748 . 1 76 548 34 SER H H 7.178 . 1 77 548 34 SER CA C 57.206 . 1 78 548 34 SER N N 116.485 . 1 79 549 35 HIS H H 6.958 . 1 80 549 35 HIS CA C 58.613 . 1 81 549 35 HIS N N 121.549 . 1 82 550 36 GLY H H 9.477 . 1 83 550 36 GLY CA C 45.776 . 1 84 550 36 GLY N N 117.081 . 1 85 551 37 VAL H H 8.455 . 1 86 551 37 VAL CA C 62.838 . 1 87 551 37 VAL N N 123.511 . 1 88 552 38 PHE H H 8.460 . 1 89 552 38 PHE CA C 55.665 . 1 90 552 38 PHE N N 121.592 . 1 91 553 39 LEU H H 9.341 . 1 92 553 39 LEU CA C 55.514 . 1 93 553 39 LEU N N 113.357 . 1 94 554 40 VAL H H 9.158 . 1 95 554 40 VAL CA C 60.997 . 1 96 554 40 VAL N N 119.783 . 1 97 555 41 ARG H H 9.552 . 1 98 555 41 ARG CA C 53.197 . 1 99 555 41 ARG N N 123.812 . 1 100 556 42 GLN H H 8.773 . 1 101 556 42 GLN CA C 56.119 . 1 102 556 42 GLN N N 121.220 . 1 103 557 43 SER H H 7.973 . 1 104 557 43 SER CA C 57.857 . 1 105 557 43 SER N N 116.822 . 1 106 558 44 GLU H H 10.272 . 1 107 558 44 GLU CA C 57.889 . 1 108 558 44 GLU N N 129.007 . 1 109 559 45 THR H H 7.866 . 1 110 559 45 THR CA C 62.851 . 1 111 559 45 THR N N 108.477 . 1 112 560 46 ARG H H 7.818 . 1 113 560 46 ARG CA C 54.078 . 1 114 560 46 ARG N N 123.354 . 1 115 561 47 ARG H H 8.243 . 1 116 561 47 ARG CA C 57.930 . 1 117 561 47 ARG N N 123.766 . 1 118 562 48 GLY H H 8.796 . 1 119 562 48 GLY CA C 45.505 . 1 120 562 48 GLY N N 113.325 . 1 121 563 49 GLU H H 7.627 . 1 122 563 49 GLU CA C 55.958 . 1 123 563 49 GLU N N 118.391 . 1 124 564 50 TYR H H 8.847 . 1 125 564 50 TYR CA C 57.026 . 1 126 564 50 TYR N N 120.986 . 1 127 565 51 VAL H H 9.606 . 1 128 565 51 VAL CA C 61.392 . 1 129 565 51 VAL N N 119.217 . 1 130 566 52 LEU H H 9.453 . 1 131 566 52 LEU CA C 53.666 . 1 132 566 52 LEU N N 129.139 . 1 133 567 53 THR H H 9.157 . 1 134 567 53 THR CA C 62.848 . 1 135 567 53 THR N N 129.025 . 1 136 568 54 PHE H H 8.887 . 1 137 568 54 PHE CA C 55.098 . 1 138 568 54 PHE N N 120.802 . 1 139 569 55 ASN H H 8.487 . 1 140 569 55 ASN CA C 51.880 . 1 141 569 55 ASN N N 120.118 . 1 142 570 56 PHE H H 9.350 . 1 143 570 56 PHE CA C 56.098 . 1 144 570 56 PHE N N 128.988 . 1 145 571 57 GLN H H 12.224 . 1 146 571 57 GLN CA C 56.269 . 1 147 571 57 GLN N N 129.839 . 1 148 572 58 GLY H H 9.125 . 1 149 572 58 GLY CA C 45.460 . 1 150 572 58 GLY N N 103.509 . 1 151 573 59 LYS H H 7.958 . 1 152 573 59 LYS CA C 54.651 . 1 153 573 59 LYS N N 120.134 . 1 154 574 60 ALA H H 8.698 . 1 155 574 60 ALA CA C 51.452 . 1 156 574 60 ALA N N 124.702 . 1 157 575 61 LYS H H 8.423 . 1 158 575 61 LYS CA C 53.853 . 1 159 575 61 LYS N N 122.407 . 1 160 576 62 HIS H H 8.517 . 1 161 576 62 HIS CA C 55.213 . 1 162 576 62 HIS N N 117.525 . 1 163 577 63 LEU H H 9.531 . 1 164 577 63 LEU CA C 53.603 . 1 165 577 63 LEU N N 128.450 . 1 166 578 64 ARG H H 9.148 . 1 167 578 64 ARG CA C 57.903 . 1 168 578 64 ARG N N 127.081 . 1 169 579 65 LEU H H 8.782 . 1 170 579 65 LEU CA C 53.799 . 1 171 579 65 LEU N N 119.071 . 1 172 580 66 SER H H 8.586 . 1 173 580 66 SER CA C 56.782 . 1 174 580 66 SER N N 115.080 . 1 175 581 67 LEU H H 8.938 . 1 176 581 67 LEU CA C 53.221 . 1 177 581 67 LEU N N 125.611 . 1 178 582 68 ASN H H 8.059 . 1 179 582 68 ASN CA C 50.484 . 1 180 582 68 ASN N N 120.769 . 1 181 583 69 GLU H H 9.135 . 1 182 583 69 GLU CA C 59.775 . 1 183 583 69 GLU N N 119.479 . 1 184 584 70 GLU H H 7.568 . 1 185 584 70 GLU CA C 56.455 . 1 186 584 70 GLU N N 116.530 . 1 187 585 71 GLY H H 8.202 . 1 188 585 71 GLY CA C 45.471 . 1 189 585 71 GLY N N 108.486 . 1 190 586 72 GLN H H 7.915 . 1 191 586 72 GLN CA C 56.518 . 1 192 586 72 GLN N N 118.855 . 1 193 587 73 CYS H H 8.131 . 1 194 587 73 CYS CA C 56.455 . 1 195 587 73 CYS N N 121.271 . 1 196 588 74 ARG H H 9.041 . 1 197 588 74 ARG CA C 54.332 . 1 198 588 74 ARG N N 130.114 . 1 199 589 75 VAL H H 8.675 . 1 200 589 75 VAL CA C 60.567 . 1 201 589 75 VAL N N 126.869 . 1 202 590 76 GLN H H 8.922 . 1 203 590 76 GLN CA C 59.197 . 1 204 590 76 GLN N N 125.385 . 1 205 591 77 HIS H H 9.435 . 1 206 591 77 HIS CA C 57.223 . 1 207 591 77 HIS N N 122.730 . 1 208 592 78 LEU H H 8.089 . 1 209 592 78 LEU CA C 54.240 . 1 210 592 78 LEU N N 124.538 . 1 211 593 79 TRP H H 7.818 . 1 212 593 79 TRP CA C 56.430 . 1 213 593 79 TRP N N 121.491 . 1 214 594 80 PHE H H 8.735 . 1 215 594 80 PHE CA C 55.909 . 1 216 594 80 PHE N N 120.417 . 1 217 595 81 GLN H H 9.425 . 1 218 595 81 GLN CA C 57.963 . 1 219 595 81 GLN N N 121.259 . 1 220 596 82 SER H H 7.288 . 1 221 596 82 SER CA C 56.463 . 1 222 596 82 SER N N 105.492 . 1 223 597 83 ILE H H 9.598 . 1 224 597 83 ILE CA C 63.702 . 1 225 597 83 ILE N N 121.810 . 1 226 598 84 PHE H H 6.567 . 1 227 598 84 PHE CA C 59.628 . 1 228 598 84 PHE N N 121.582 . 1 229 599 85 ASP H H 7.721 . 1 230 599 85 ASP CA C 57.016 . 1 231 599 85 ASP N N 118.856 . 1 232 600 86 MET H H 6.839 . 1 233 600 86 MET CA C 59.031 . 1 234 600 86 MET N N 121.780 . 1 235 601 87 LEU H H 7.510 . 1 236 601 87 LEU CA C 57.550 . 1 237 601 87 LEU N N 117.795 . 1 238 602 88 GLU H H 7.461 . 1 239 602 88 GLU CA C 58.369 . 1 240 602 88 GLU N N 116.010 . 1 241 603 89 HIS H H 7.934 . 1 242 603 89 HIS CA C 60.982 . 1 243 603 89 HIS N N 120.909 . 1 244 604 90 PHE H H 7.558 . 1 245 604 90 PHE CA C 57.114 . 1 246 604 90 PHE N N 114.614 . 1 247 605 91 ARG H H 7.266 . 1 248 605 91 ARG CA C 58.160 . 1 249 605 91 ARG N N 117.860 . 1 250 606 92 VAL H H 6.887 . 1 251 606 92 VAL CA C 62.332 . 1 252 606 92 VAL N N 113.152 . 1 253 607 93 HIS H H 8.367 . 1 254 607 93 HIS CA C 52.794 . 1 255 607 93 HIS N N 122.435 . 1 256 609 95 ILE H H 8.128 . 1 257 609 95 ILE CA C 60.160 . 1 258 609 95 ILE N N 122.565 . 1 259 611 97 LEU H H 8.129 . 1 260 611 97 LEU CA C 55.365 . 1 261 611 97 LEU N N 123.679 . 1 262 612 98 GLU H H 8.594 . 1 263 612 98 GLU CA C 58.796 . 1 264 612 98 GLU N N 125.151 . 1 265 613 99 SER H H 8.701 . 1 266 613 99 SER CA C 57.762 . 1 267 613 99 SER N N 113.865 . 1 268 614 100 GLY H H 7.766 . 1 269 614 100 GLY CA C 45.643 . 1 270 614 100 GLY N N 110.119 . 1 271 615 101 GLY H H 8.350 . 1 272 615 101 GLY CA C 45.807 . 1 273 615 101 GLY N N 109.663 . 1 274 617 103 SER H H 7.898 . 1 275 617 103 SER CA C 57.875 . 1 276 617 103 SER N N 117.211 . 1 277 618 104 ASP H H 8.384 . 1 278 618 104 ASP CA C 54.193 . 1 279 618 104 ASP N N 121.364 . 1 280 619 105 VAL H H 8.946 . 1 281 619 105 VAL CA C 60.943 . 1 282 619 105 VAL N N 120.616 . 1 283 620 106 VAL H H 7.354 . 1 284 620 106 VAL CA C 58.506 . 1 285 620 106 VAL N N 119.579 . 1 286 621 107 LEU H H 8.222 . 1 287 621 107 LEU CA C 53.778 . 1 288 621 107 LEU N N 118.486 . 1 289 622 108 VAL H H 8.921 . 1 290 622 108 VAL CA C 63.975 . 1 291 622 108 VAL N N 123.371 . 1 292 623 109 SER H H 7.398 . 1 293 623 109 SER CA C 57.156 . 1 294 623 109 SER N N 111.791 . 1 295 624 110 TYR H H 6.991 . 1 296 624 110 TYR CA C 53.316 . 1 297 624 110 TYR N N 113.815 . 1 298 625 111 VAL H H 7.974 . 1 299 625 111 VAL CA C 59.265 . 1 300 625 111 VAL N N 122.591 . 1 301 627 113 SER H H 9.015 . 1 302 627 113 SER CA C 57.871 . 1 303 627 113 SER N N 117.319 . 1 304 628 114 SER H H 7.701 . 1 305 628 114 SER CA C 59.902 . 1 306 628 114 SER N N 122.143 . 1 stop_ save_