data_26929 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N resonance assignment of the first fibronectin type III module of the neural cell adhesion molecule (NCAM FN1) ; _BMRB_accession_number 26929 _BMRB_flat_file_name bmr26929.str _Entry_type original _Submission_date 2016-10-28 _Accession_date 2016-10-28 _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 Bhide Gaurang P. . 2 Prehna Gerd . . 3 Ramirez Benjamin E. . 4 Colley Karen J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 "13C chemical shifts" 308 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-26 original BMRB . stop_ _Original_release_date 2016-10-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Polybasic Region of the Polysialyltransferase ST8Sia-IV Binds Directly to the Neural Cell Adhesion Molecule, NCAM ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28233978 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhide Gaurang P. . 2 Prehna Gerd . . 3 Ramirez Benjamin E. . 4 Colley Karen J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 10 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1504 _Page_last 1517 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NCAM FN1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NCAM FN1' $NCAM_FN1 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_NCAM_FN1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NCAM_FN1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MQADTPSSPSIDQVEPYSST AQVQFDEPEATGGVPILKYK AEWRAVGEEVWHSKWYDAKE ASMEGIVTIVGLKPETTYAV RLAALNGKGLGEISAASEFK TQPVQGE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 485 MET 2 486 GLY 3 487 SER 4 488 SER 5 489 HIS 6 490 HIS 7 491 HIS 8 492 HIS 9 493 HIS 10 494 HIS 11 495 SER 12 496 SER 13 497 GLY 14 498 LEU 15 499 VAL 16 500 PRO 17 501 ARG 18 502 GLY 19 503 SER 20 504 HIS 21 505 MET 22 506 GLN 23 507 ALA 24 508 ASP 25 509 THR 26 510 PRO 27 511 SER 28 512 SER 29 513 PRO 30 514 SER 31 515 ILE 32 516 ASP 33 517 GLN 34 518 VAL 35 519 GLU 36 520 PRO 37 521 TYR 38 522 SER 39 523 SER 40 524 THR 41 525 ALA 42 526 GLN 43 527 VAL 44 528 GLN 45 529 PHE 46 530 ASP 47 531 GLU 48 532 PRO 49 533 GLU 50 534 ALA 51 535 THR 52 536 GLY 53 537 GLY 54 538 VAL 55 539 PRO 56 540 ILE 57 541 LEU 58 542 LYS 59 543 TYR 60 544 LYS 61 545 ALA 62 546 GLU 63 547 TRP 64 548 ARG 65 549 ALA 66 550 VAL 67 551 GLY 68 552 GLU 69 553 GLU 70 554 VAL 71 555 TRP 72 556 HIS 73 557 SER 74 558 LYS 75 559 TRP 76 560 TYR 77 561 ASP 78 562 ALA 79 563 LYS 80 564 GLU 81 565 ALA 82 566 SER 83 567 MET 84 568 GLU 85 569 GLY 86 570 ILE 87 571 VAL 88 572 THR 89 573 ILE 90 574 VAL 91 575 GLY 92 576 LEU 93 577 LYS 94 578 PRO 95 579 GLU 96 580 THR 97 581 THR 98 582 TYR 99 583 ALA 100 584 VAL 101 585 ARG 102 586 LEU 103 587 ALA 104 588 ALA 105 589 LEU 106 590 ASN 107 591 GLY 108 592 LYS 109 593 GLY 110 594 LEU 111 595 GLY 112 596 GLU 113 597 ILE 114 598 SER 115 599 ALA 116 600 ALA 117 601 SER 118 602 GLU 119 603 PHE 120 604 LYS 121 605 THR 122 606 GLN 123 607 PRO 124 608 VAL 125 609 GLN 126 610 GLY 127 611 GLU 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 $NCAM_FN1 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 $NCAM_FN1 'recombinant technology' . Escherichia coli . pET14(b) 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 $NCAM_FN1 500 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 0.3 . M pH 6.6 . 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 acetate C 13 'methyl carbon' ppm 26.1 external direct . . . 1.0 water H 1 protons ppm 4.7 internal direct . . . 1.0 urea N 15 nitrogen ppm 77.6 external direct . . . 1.0 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCACO' 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 'NCAM FN1' _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 1 506 22 GLN H H 8.331 0.002 1 2 506 22 GLN C C 175.184 0.006 1 3 506 22 GLN CA C 55.661 0.002 1 4 506 22 GLN CB C 29.358 0.070 1 5 506 22 GLN N N 121.729 0.008 1 6 507 23 ALA H H 8.223 0.006 1 7 507 23 ALA C C 176.464 0.014 1 8 507 23 ALA CA C 52.335 0.051 1 9 507 23 ALA CB C 20.155 0.082 1 10 507 23 ALA N N 125.403 0.029 1 11 508 24 ASP H H 8.528 0.004 1 12 508 24 ASP C C 175.851 0.015 1 13 508 24 ASP CA C 53.657 0.046 1 14 508 24 ASP CB C 42.316 0.092 1 15 508 24 ASP N N 118.922 0.017 1 16 509 25 THR H H 7.793 0.002 1 17 509 25 THR C C 172.077 0.000 1 18 509 25 THR CA C 59.593 0.000 1 19 509 25 THR CB C 67.894 0.000 1 20 509 25 THR N N 108.895 0.007 1 21 510 26 PRO C C 177.059 0.000 1 22 510 26 PRO CA C 63.100 0.000 1 23 510 26 PRO CB C 33.449 0.000 1 24 511 27 SER H H 8.486 0.005 1 25 511 27 SER C C 173.790 0.013 1 26 511 27 SER CA C 58.601 0.024 1 27 511 27 SER CB C 63.357 0.000 1 28 511 27 SER N N 116.423 0.014 1 29 512 28 SER H H 8.616 0.004 1 30 512 28 SER C C 174.696 0.000 1 31 512 28 SER CA C 56.987 0.000 1 32 512 28 SER CB C 63.357 0.000 1 33 512 28 SER N N 114.219 0.015 1 34 513 29 PRO C C 174.414 0.000 1 35 513 29 PRO CA C 62.290 0.000 1 36 513 29 PRO CB C 32.724 0.000 1 37 514 30 SER H H 8.040 0.005 1 38 514 30 SER C C 173.839 0.008 1 39 514 30 SER CA C 56.802 0.046 1 40 514 30 SER CB C 64.752 0.004 1 41 514 30 SER N N 112.449 0.011 1 42 515 31 ILE H H 9.123 0.004 1 43 515 31 ILE C C 175.126 0.000 1 44 515 31 ILE CA C 62.738 0.046 1 45 515 31 ILE CB C 37.398 0.000 1 46 515 31 ILE N N 125.944 0.022 1 47 516 32 ASP H H 9.009 0.007 1 48 516 32 ASP C C 175.559 0.000 1 49 516 32 ASP CA C 55.584 0.021 1 50 516 32 ASP CB C 42.200 0.068 1 51 516 32 ASP N N 130.059 0.056 1 52 517 33 GLN H H 7.483 0.005 1 53 517 33 GLN C C 173.035 0.012 1 54 517 33 GLN CA C 55.135 0.012 1 55 517 33 GLN CB C 31.564 0.034 1 56 517 33 GLN N N 113.420 0.025 1 57 518 34 VAL H H 8.522 0.004 1 58 518 34 VAL C C 174.629 0.001 1 59 518 34 VAL CA C 60.907 0.047 1 60 518 34 VAL CB C 33.712 0.026 1 61 518 34 VAL N N 121.698 0.031 1 62 519 35 GLU H H 8.956 0.004 1 63 519 35 GLU C C 174.571 0.000 1 64 519 35 GLU CA C 52.007 0.034 1 65 519 35 GLU CB C 31.242 0.000 1 66 519 35 GLU N N 129.619 0.043 1 67 520 36 PRO C C 175.661 0.000 1 68 520 36 PRO CA C 61.274 0.000 1 69 520 36 PRO CB C 34.194 0.000 1 70 521 37 TYR H H 8.433 0.003 1 71 521 37 TYR C C 175.611 0.012 1 72 521 37 TYR CA C 56.971 0.016 1 73 521 37 TYR CB C 36.943 0.044 1 74 521 37 TYR N N 123.109 0.025 1 75 522 38 SER H H 8.371 0.005 1 76 522 38 SER C C 173.389 0.038 1 77 522 38 SER CA C 61.016 0.036 1 78 522 38 SER CB C 63.590 0.050 1 79 522 38 SER N N 117.882 0.034 1 80 523 39 SER H H 8.019 0.005 1 81 523 39 SER C C 174.248 0.024 1 82 523 39 SER CA C 56.975 0.033 1 83 523 39 SER CB C 65.529 0.066 1 84 523 39 SER N N 109.082 0.032 1 85 524 40 THR H H 7.278 0.003 1 86 524 40 THR C C 172.655 0.001 1 87 524 40 THR CA C 58.673 0.080 1 88 524 40 THR CB C 73.337 0.003 1 89 524 40 THR N N 111.182 0.015 1 90 525 41 ALA H H 8.362 0.006 1 91 525 41 ALA C C 174.692 0.044 1 92 525 41 ALA CA C 51.911 0.026 1 93 525 41 ALA CB C 22.049 0.073 1 94 525 41 ALA N N 117.348 0.027 1 95 526 42 GLN H H 8.329 0.009 1 96 526 42 GLN C C 174.147 0.033 1 97 526 42 GLN CA C 54.863 0.011 1 98 526 42 GLN CB C 30.437 0.043 1 99 526 42 GLN N N 120.915 0.043 1 100 527 43 VAL H H 9.122 0.006 1 101 527 43 VAL C C 173.873 0.016 1 102 527 43 VAL CA C 62.120 0.050 1 103 527 43 VAL CB C 31.900 0.060 1 104 527 43 VAL N N 127.446 0.021 1 105 528 44 GLN H H 8.689 0.006 1 106 528 44 GLN C C 175.451 0.004 1 107 528 44 GLN CA C 54.879 0.070 1 108 528 44 GLN CB C 29.412 0.036 1 109 528 44 GLN N N 127.832 0.033 1 110 529 45 PHE H H 8.316 0.006 1 111 529 45 PHE C C 171.707 0.001 1 112 529 45 PHE CA C 54.953 0.027 1 113 529 45 PHE CB C 43.778 0.045 1 114 529 45 PHE N N 124.042 0.055 1 115 530 46 ASP H H 9.087 0.004 1 116 530 46 ASP C C 176.891 0.000 1 117 530 46 ASP CA C 52.237 0.055 1 118 530 46 ASP CB C 43.336 0.005 1 119 530 46 ASP N N 119.984 0.037 1 120 531 47 GLU H H 8.478 0.009 1 121 531 47 GLU C C 173.961 0.000 1 122 531 47 GLU CA C 56.359 0.000 1 123 531 47 GLU CB C 29.013 0.000 1 124 531 47 GLU N N 122.178 0.069 1 125 532 48 PRO C C 175.559 0.000 1 126 532 48 PRO CA C 62.860 0.000 1 127 532 48 PRO CB C 32.959 0.000 1 128 533 49 GLU H H 8.437 0.005 1 129 533 49 GLU C C 175.932 0.019 1 130 533 49 GLU CA C 58.141 0.020 1 131 533 49 GLU CB C 30.039 0.102 1 132 533 49 GLU N N 121.400 0.027 1 133 534 50 ALA H H 8.045 0.008 1 134 534 50 ALA C C 176.907 0.015 1 135 534 50 ALA CA C 50.740 0.004 1 136 534 50 ALA CB C 20.380 0.113 1 137 534 50 ALA N N 121.617 0.040 1 138 535 51 THR H H 8.606 0.002 1 139 535 51 THR C C 174.793 0.000 1 140 535 51 THR CA C 62.340 0.026 1 141 535 51 THR CB C 70.132 0.061 1 142 535 51 THR N N 112.586 0.015 1 143 536 52 GLY H H 8.224 0.005 1 144 536 52 GLY C C 175.060 0.016 1 145 536 52 GLY CA C 45.310 0.031 1 146 536 52 GLY N N 107.946 0.020 1 147 537 53 GLY H H 8.197 0.006 1 148 537 53 GLY C C 173.363 0.000 1 149 537 53 GLY CA C 45.162 0.063 1 150 537 53 GLY N N 106.611 0.031 1 151 538 54 VAL H H 7.066 0.006 1 152 538 54 VAL C C 173.276 0.000 1 153 538 54 VAL CA C 58.520 0.000 1 154 538 54 VAL CB C 32.523 0.000 1 155 538 54 VAL N N 113.731 0.010 1 156 539 55 PRO C C 177.301 0.000 1 157 539 55 PRO CA C 62.975 0.000 1 158 539 55 PRO CB C 32.459 0.001 1 159 540 56 ILE H H 8.492 0.004 1 160 540 56 ILE C C 171.381 0.003 1 161 540 56 ILE CA C 62.786 0.037 1 162 540 56 ILE CB C 37.033 0.000 1 163 540 56 ILE N N 120.030 0.052 1 164 541 57 LEU H H 8.363 0.005 1 165 541 57 LEU C C 178.859 0.000 1 166 541 57 LEU CA C 56.167 0.000 1 167 541 57 LEU CB C 44.123 0.000 1 168 541 57 LEU N N 122.201 0.001 1 169 542 58 LYS H H 7.741 0.004 1 170 542 58 LYS C C 173.710 0.020 1 171 542 58 LYS CA C 54.926 0.018 1 172 542 58 LYS CB C 40.370 0.057 1 173 542 58 LYS N N 115.377 0.014 1 174 543 59 TYR H H 9.437 0.003 1 175 543 59 TYR C C 173.773 0.032 1 176 543 59 TYR CA C 57.943 0.007 1 177 543 59 TYR CB C 42.137 0.025 1 178 543 59 TYR N N 116.467 0.019 1 179 544 60 LYS H H 9.291 0.005 1 180 544 60 LYS C C 175.347 0.015 1 181 544 60 LYS CA C 54.534 0.000 1 182 544 60 LYS CB C 35.035 0.000 1 183 544 60 LYS N N 124.124 0.019 1 184 545 61 ALA H H 8.936 0.012 1 185 545 61 ALA C C 175.863 0.007 1 186 545 61 ALA CA C 50.204 0.039 1 187 545 61 ALA CB C 22.114 0.091 1 188 545 61 ALA N N 127.998 0.018 1 189 546 62 GLU H H 8.891 0.005 1 190 546 62 GLU C C 175.262 0.033 1 191 546 62 GLU CA C 53.579 0.040 1 192 546 62 GLU CB C 34.647 0.031 1 193 546 62 GLU N N 119.275 0.016 1 194 547 63 TRP H H 8.824 0.003 1 195 547 63 TRP C C 174.053 0.023 1 196 547 63 TRP CA C 57.074 0.041 1 197 547 63 TRP CB C 32.986 0.108 1 198 547 63 TRP N N 120.440 0.017 1 199 548 64 ARG H H 8.687 0.004 1 200 548 64 ARG C C 174.828 0.008 1 201 548 64 ARG CA C 55.232 0.055 1 202 548 64 ARG CB C 33.086 0.007 1 203 548 64 ARG N N 117.471 0.012 1 204 549 65 ALA H H 9.493 0.005 1 205 549 65 ALA C C 178.093 0.000 1 206 549 65 ALA CA C 51.266 0.030 1 207 549 65 ALA CB C 18.170 0.091 1 208 549 65 ALA N N 130.880 0.077 1 209 550 66 VAL H H 7.890 0.004 1 210 550 66 VAL C C 177.633 0.063 1 211 550 66 VAL CA C 65.330 0.000 1 212 550 66 VAL CB C 31.027 0.037 1 213 550 66 VAL N N 121.423 0.017 1 214 551 67 GLY H H 8.571 0.004 1 215 551 67 GLY C C 174.395 0.000 1 216 551 67 GLY CA C 44.785 0.007 1 217 551 67 GLY N N 115.689 0.009 1 218 552 68 GLU H H 8.031 0.008 1 219 552 68 GLU C C 176.153 0.015 1 220 552 68 GLU CA C 55.597 0.048 1 221 552 68 GLU CB C 31.135 0.043 1 222 552 68 GLU N N 120.335 0.023 1 223 553 69 GLU H H 8.566 0.003 1 224 553 69 GLU C C 176.741 0.016 1 225 553 69 GLU CA C 56.951 0.030 1 226 553 69 GLU CB C 31.213 0.085 1 227 553 69 GLU N N 118.965 0.026 1 228 554 70 VAL H H 7.170 0.003 1 229 554 70 VAL C C 174.269 0.033 1 230 554 70 VAL CA C 61.364 0.055 1 231 554 70 VAL CB C 33.502 0.007 1 232 554 70 VAL N N 117.954 0.011 1 233 555 71 TRP H H 8.184 0.007 1 234 555 71 TRP C C 177.383 0.016 1 235 555 71 TRP CA C 56.737 0.052 1 236 555 71 TRP CB C 29.043 0.091 1 237 555 71 TRP N N 122.971 0.039 1 238 556 72 HIS H H 8.953 0.004 1 239 556 72 HIS C C 173.318 0.023 1 240 556 72 HIS CA C 54.797 0.013 1 241 556 72 HIS CB C 28.959 0.053 1 242 556 72 HIS N N 124.793 0.014 1 243 557 73 SER H H 8.113 0.006 1 244 557 73 SER C C 173.919 0.042 1 245 557 73 SER CA C 57.156 0.016 1 246 557 73 SER CB C 67.627 0.010 1 247 557 73 SER N N 111.289 0.034 1 248 558 74 LYS H H 8.582 0.004 1 249 558 74 LYS C C 173.006 0.009 1 250 558 74 LYS CA C 56.599 0.018 1 251 558 74 LYS CB C 36.224 0.054 1 252 558 74 LYS N N 121.219 0.090 1 253 559 75 TRP H H 8.258 0.005 1 254 559 75 TRP C C 176.267 0.006 1 255 559 75 TRP CA C 56.324 0.021 1 256 559 75 TRP CB C 31.467 0.078 1 257 559 75 TRP N N 124.007 0.018 1 258 560 76 TYR H H 9.794 0.007 1 259 560 76 TYR C C 175.830 0.008 1 260 560 76 TYR CA C 57.012 0.016 1 261 560 76 TYR CB C 41.334 0.082 1 262 560 76 TYR N N 119.842 0.032 1 263 561 77 ASP H H 9.276 0.003 1 264 561 77 ASP C C 177.481 0.000 1 265 561 77 ASP CA C 56.122 0.149 1 266 561 77 ASP CB C 42.645 0.144 1 267 561 77 ASP N N 124.795 0.026 1 268 562 78 ALA H H 8.175 0.006 1 269 562 78 ALA C C 178.892 0.011 1 270 562 78 ALA CA C 55.971 0.025 1 271 562 78 ALA CB C 19.637 0.096 1 272 562 78 ALA N N 127.974 0.049 1 273 563 79 LYS H H 8.604 0.005 1 274 563 79 LYS C C 179.321 0.020 1 275 563 79 LYS CA C 59.781 0.044 1 276 563 79 LYS CB C 31.367 0.042 1 277 563 79 LYS N N 120.238 0.010 1 278 564 80 GLU H H 8.139 0.006 1 279 564 80 GLU C C 179.067 0.012 1 280 564 80 GLU CA C 59.275 0.060 1 281 564 80 GLU CB C 30.026 0.064 1 282 564 80 GLU N N 118.813 0.019 1 283 565 81 ALA H H 8.119 0.004 1 284 565 81 ALA C C 179.152 0.031 1 285 565 81 ALA CA C 54.802 0.038 1 286 565 81 ALA CB C 18.822 0.129 1 287 565 81 ALA N N 120.846 0.028 1 288 566 82 SER H H 8.467 0.003 1 289 566 82 SER C C 175.815 0.022 1 290 566 82 SER CA C 60.859 0.020 1 291 566 82 SER CB C 63.579 0.027 1 292 566 82 SER N N 110.868 0.014 1 293 567 83 MET H H 7.598 0.003 1 294 567 83 MET C C 177.776 0.005 1 295 567 83 MET CA C 58.759 0.010 1 296 567 83 MET CB C 31.932 0.065 1 297 567 83 MET N N 121.286 0.021 1 298 568 84 GLU H H 8.134 0.005 1 299 568 84 GLU C C 177.010 0.005 1 300 568 84 GLU CA C 56.040 0.006 1 301 568 84 GLU CB C 31.465 0.063 1 302 568 84 GLU N N 114.347 0.034 1 303 569 85 GLY H H 8.082 0.005 1 304 569 85 GLY C C 172.724 0.004 1 305 569 85 GLY CA C 46.244 0.041 1 306 569 85 GLY N N 110.106 0.025 1 307 570 86 ILE H H 7.082 0.006 1 308 570 86 ILE C C 176.443 0.006 1 309 570 86 ILE CA C 58.605 0.063 1 310 570 86 ILE CB C 43.896 0.000 1 311 570 86 ILE N N 113.708 0.022 1 312 571 87 VAL H H 8.181 0.007 1 313 571 87 VAL C C 174.417 0.028 1 314 571 87 VAL CA C 59.946 0.085 1 315 571 87 VAL CB C 33.675 0.057 1 316 571 87 VAL N N 115.130 0.038 1 317 572 88 THR H H 8.282 0.005 1 318 572 88 THR C C 175.546 0.000 1 319 572 88 THR CA C 62.309 0.025 1 320 572 88 THR CB C 69.148 0.038 1 321 572 88 THR N N 120.394 0.010 1 322 573 89 ILE H H 9.015 0.006 1 323 573 89 ILE C C 174.272 0.018 1 324 573 89 ILE CA C 59.930 0.030 1 325 573 89 ILE CB C 37.786 0.005 1 326 573 89 ILE N N 131.100 0.050 1 327 574 90 VAL H H 7.333 0.004 1 328 574 90 VAL C C 175.065 0.004 1 329 574 90 VAL CA C 58.978 0.008 1 330 574 90 VAL CB C 33.982 0.006 1 331 574 90 VAL N N 115.569 0.020 1 332 575 91 GLY H H 8.475 0.004 1 333 575 91 GLY C C 175.699 0.047 1 334 575 91 GLY CA C 46.245 0.063 1 335 575 91 GLY N N 107.454 0.057 1 336 576 92 LEU H H 8.195 0.040 1 337 576 92 LEU C C 175.472 0.006 1 338 576 92 LEU CA C 53.058 0.004 1 339 576 92 LEU CB C 41.172 0.072 1 340 576 92 LEU N N 119.549 0.026 1 341 577 93 LYS H H 8.631 0.012 1 342 577 93 LYS C C 174.729 0.000 1 343 577 93 LYS CA C 53.378 0.000 1 344 577 93 LYS CB C 33.461 0.000 1 345 577 93 LYS N N 121.613 0.019 1 346 578 94 PRO C C 177.545 0.000 1 347 578 94 PRO CA C 63.270 0.000 1 348 578 94 PRO CB C 33.482 0.000 1 349 579 95 GLU H H 7.016 0.004 1 350 579 95 GLU C C 174.314 0.004 1 351 579 95 GLU CA C 56.985 0.038 1 352 579 95 GLU CB C 29.324 0.052 1 353 579 95 GLU N N 122.212 0.018 1 354 580 96 THR H H 8.514 0.005 1 355 580 96 THR CA C 62.715 0.000 1 356 580 96 THR CB C 71.778 0.000 1 357 580 96 THR N N 116.055 0.008 1 358 581 97 THR C C 172.627 0.000 1 359 581 97 THR CA C 62.803 0.000 1 360 581 97 THR CB C 68.404 0.000 1 361 582 98 TYR H H 8.947 0.004 1 362 582 98 TYR C C 174.022 0.024 1 363 582 98 TYR CA C 57.270 0.000 1 364 582 98 TYR CB C 44.819 0.055 1 365 582 98 TYR N N 125.748 0.022 1 366 583 99 ALA H H 8.518 0.005 1 367 583 99 ALA C C 176.729 0.011 1 368 583 99 ALA CA C 50.347 0.031 1 369 583 99 ALA CB C 22.739 0.128 1 370 583 99 ALA N N 119.474 0.019 1 371 584 100 VAL H H 9.025 0.004 1 372 584 100 VAL C C 171.078 0.041 1 373 584 100 VAL CA C 58.457 0.008 1 374 584 100 VAL CB C 35.817 0.006 1 375 584 100 VAL N N 117.285 0.019 1 376 585 101 ARG H H 9.480 0.004 1 377 585 101 ARG C C 172.597 0.005 1 378 585 101 ARG CA C 54.393 0.061 1 379 585 101 ARG CB C 33.438 0.057 1 380 585 101 ARG N N 123.003 0.021 1 381 586 102 LEU H H 8.570 0.004 1 382 586 102 LEU C C 174.905 0.000 1 383 586 102 LEU CA C 53.675 0.097 1 384 586 102 LEU CB C 49.565 0.010 1 385 586 102 LEU N N 119.888 0.009 1 386 587 103 ALA H H 8.699 0.004 1 387 587 103 ALA C C 174.305 0.006 1 388 587 103 ALA CA C 51.023 0.048 1 389 587 103 ALA CB C 24.145 0.087 1 390 587 103 ALA N N 122.237 0.030 1 391 588 104 ALA H H 9.738 0.007 1 392 588 104 ALA C C 174.002 0.068 1 393 588 104 ALA CA C 50.345 0.076 1 394 588 104 ALA CB C 22.989 0.089 1 395 588 104 ALA N N 123.837 0.032 1 396 589 105 LEU H H 8.772 0.004 1 397 589 105 LEU C C 176.443 0.008 1 398 589 105 LEU CA C 53.822 0.045 1 399 589 105 LEU CB C 47.091 0.079 1 400 589 105 LEU N N 123.019 0.039 1 401 590 106 ASN H H 8.636 0.003 1 402 590 106 ASN C C 176.276 0.000 1 403 590 106 ASN CA C 51.020 0.043 1 404 590 106 ASN CB C 41.526 0.038 1 405 590 106 ASN N N 127.435 0.017 1 406 591 107 GLY H H 9.353 0.003 1 407 591 107 GLY C C 174.127 0.000 1 408 591 107 GLY CA C 46.653 0.061 1 409 591 107 GLY N N 105.368 0.049 1 410 592 108 LYS H H 7.867 0.004 1 411 592 108 LYS C C 176.449 0.015 1 412 592 108 LYS CA C 55.250 0.063 1 413 592 108 LYS CB C 31.743 0.091 1 414 592 108 LYS N N 117.869 0.015 1 415 593 109 GLY H H 7.811 0.004 1 416 593 109 GLY C C 171.346 0.000 1 417 593 109 GLY CA C 44.572 0.047 1 418 593 109 GLY N N 107.590 0.027 1 419 594 110 LEU H H 8.361 0.005 1 420 594 110 LEU C C 177.545 0.018 1 421 594 110 LEU CA C 55.081 0.070 1 422 594 110 LEU CB C 43.280 0.104 1 423 594 110 LEU N N 122.141 0.099 1 424 595 111 GLY H H 8.994 0.005 1 425 595 111 GLY C C 172.566 0.025 1 426 595 111 GLY CA C 44.781 0.064 1 427 595 111 GLY N N 113.397 0.061 1 428 596 112 GLU H H 7.071 0.004 1 429 596 112 GLU C C 176.773 0.000 1 430 596 112 GLU CA C 56.271 0.018 1 431 596 112 GLU CB C 31.109 0.000 1 432 596 112 GLU N N 116.219 0.034 1 433 597 113 ILE H H 8.293 0.007 1 434 597 113 ILE C C 176.474 0.033 1 435 597 113 ILE CA C 60.600 0.020 1 436 597 113 ILE CB C 39.180 0.008 1 437 597 113 ILE N N 124.569 0.018 1 438 598 114 SER H H 9.005 0.005 1 439 598 114 SER C C 174.073 0.003 1 440 598 114 SER CA C 59.321 0.040 1 441 598 114 SER CB C 66.851 0.051 1 442 598 114 SER N N 122.241 0.025 1 443 599 115 ALA H H 8.337 0.006 1 444 599 115 ALA C C 179.587 0.018 1 445 599 115 ALA CA C 52.844 0.032 1 446 599 115 ALA CB C 18.635 0.116 1 447 599 115 ALA N N 120.905 0.045 1 448 600 116 ALA H H 8.962 0.005 1 449 600 116 ALA C C 178.354 0.011 1 450 600 116 ALA CA C 51.291 0.038 1 451 600 116 ALA CB C 19.675 0.124 1 452 600 116 ALA N N 127.977 0.030 1 453 601 117 SER H H 9.165 0.003 1 454 601 117 SER C C 173.344 0.011 1 455 601 117 SER CA C 58.297 0.012 1 456 601 117 SER CB C 65.602 0.075 1 457 601 117 SER N N 118.896 0.030 1 458 602 118 GLU H H 8.722 0.004 1 459 602 118 GLU C C 176.317 0.002 1 460 602 118 GLU CA C 54.981 0.005 1 461 602 118 GLU CB C 32.677 0.092 1 462 602 118 GLU N N 124.323 0.019 1 463 603 119 PHE H H 9.029 0.005 1 464 603 119 PHE C C 170.406 0.004 1 465 603 119 PHE CA C 56.044 0.032 1 466 603 119 PHE CB C 41.194 0.069 1 467 603 119 PHE N N 120.670 0.046 1 468 604 120 LYS H H 8.593 0.004 1 469 604 120 LYS C C 177.134 0.008 1 470 604 120 LYS CA C 53.995 0.040 1 471 604 120 LYS CB C 35.876 0.016 1 472 604 120 LYS N N 121.496 0.066 1 473 605 121 THR H H 8.972 0.006 1 474 605 121 THR C C 176.176 0.013 1 475 605 121 THR CA C 61.453 0.066 1 476 605 121 THR CB C 69.794 0.039 1 477 605 121 THR N N 115.378 0.018 1 478 606 122 GLN H H 7.979 0.032 1 479 606 122 GLN C C 174.322 0.000 1 480 606 122 GLN CA C 54.835 0.000 1 481 606 122 GLN CB C 28.744 0.000 1 482 606 122 GLN N N 119.132 0.016 1 483 607 123 PRO C C 176.679 0.000 1 484 607 123 PRO CA C 62.459 0.000 1 485 607 123 PRO CB C 32.241 0.000 1 486 608 124 VAL H H 8.550 0.003 1 487 608 124 VAL C C 176.275 0.000 1 488 608 124 VAL CA C 63.454 0.047 1 489 608 124 VAL CB C 32.256 0.018 1 490 608 124 VAL N N 119.884 0.041 1 491 609 125 GLN H H 8.469 0.004 1 492 609 125 GLN C C 176.123 0.010 1 493 609 125 GLN CA C 55.710 0.005 1 494 609 125 GLN CB C 29.799 0.043 1 495 609 125 GLN N N 124.543 0.016 1 496 610 126 GLY H H 8.411 0.004 1 497 610 126 GLY C C 172.988 0.001 1 498 610 126 GLY CA C 45.213 0.015 1 499 610 126 GLY N N 111.477 0.039 1 500 611 127 GLU H H 7.931 0.005 1 501 611 127 GLU C C 181.307 0.000 1 502 611 127 GLU CA C 57.880 0.000 1 503 611 127 GLU CB C 31.042 0.000 1 504 611 127 GLU N N 125.642 0.010 1 stop_ save_