data_19495 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HN, NH, CA, CB and methyl group assignments of Filamin C two Ig-domain fragment FLNc4-5 ; _BMRB_accession_number 19495 _BMRB_flat_file_name bmr19495.str _Entry_type original _Submission_date 2013-09-16 _Accession_date 2013-09-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen Helena . . 2 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 265 "13C chemical shifts" 495 "15N chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19496 FLNa3-5 stop_ _Original_release_date 2014-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'H(N), N(H), C (), C (), and methyl group assignments of filamin multidomain fragments IgFLNc4-5 and IgFLNa3-5.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24414222 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen Helena . . 2 Seppala Jonne . . 3 Sethi Ritika . . 4 Pihlajamaa Tero . . 5 Permi Perttu . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FLNc4-5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FLNc4-5 $FLNc4-5 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_FLNc4-5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FLNc4-5 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 195 _Mol_residue_sequence ; SMAGVQKVRAWGPGLETGQV GKSADFVVEAIGTEVGTLGF SIEGPSQAKIECDDKGDGSC DVRYWPTEPGEYAVHVICDD EDIRDSPFIAHILPAPPDCF PDKVKAFGPGLEPTGCIVDK PAEFTIDARAAGKGDLKLYA QDADGCPIDIKVIPNGDGTF RCSYVPTKPIKHTIIISWGG VNVPKSPFRVNVGEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 567 SER 2 568 MET 3 569 ALA 4 570 GLY 5 571 VAL 6 572 GLN 7 573 LYS 8 574 VAL 9 575 ARG 10 576 ALA 11 577 TRP 12 578 GLY 13 579 PRO 14 580 GLY 15 581 LEU 16 582 GLU 17 583 THR 18 584 GLY 19 585 GLN 20 586 VAL 21 587 GLY 22 588 LYS 23 589 SER 24 590 ALA 25 591 ASP 26 592 PHE 27 593 VAL 28 594 VAL 29 595 GLU 30 596 ALA 31 597 ILE 32 598 GLY 33 599 THR 34 600 GLU 35 601 VAL 36 602 GLY 37 603 THR 38 604 LEU 39 605 GLY 40 606 PHE 41 607 SER 42 608 ILE 43 609 GLU 44 610 GLY 45 611 PRO 46 612 SER 47 613 GLN 48 614 ALA 49 615 LYS 50 616 ILE 51 617 GLU 52 618 CYS 53 619 ASP 54 620 ASP 55 621 LYS 56 622 GLY 57 623 ASP 58 624 GLY 59 625 SER 60 626 CYS 61 627 ASP 62 628 VAL 63 629 ARG 64 630 TYR 65 631 TRP 66 632 PRO 67 633 THR 68 634 GLU 69 635 PRO 70 636 GLY 71 637 GLU 72 638 TYR 73 639 ALA 74 640 VAL 75 641 HIS 76 642 VAL 77 643 ILE 78 644 CYS 79 645 ASP 80 646 ASP 81 647 GLU 82 648 ASP 83 649 ILE 84 650 ARG 85 651 ASP 86 652 SER 87 653 PRO 88 654 PHE 89 655 ILE 90 656 ALA 91 657 HIS 92 658 ILE 93 659 LEU 94 660 PRO 95 661 ALA 96 662 PRO 97 663 PRO 98 664 ASP 99 665 CYS 100 666 PHE 101 667 PRO 102 668 ASP 103 669 LYS 104 670 VAL 105 671 LYS 106 672 ALA 107 673 PHE 108 674 GLY 109 675 PRO 110 676 GLY 111 677 LEU 112 678 GLU 113 679 PRO 114 680 THR 115 681 GLY 116 682 CYS 117 683 ILE 118 684 VAL 119 685 ASP 120 686 LYS 121 687 PRO 122 688 ALA 123 689 GLU 124 690 PHE 125 691 THR 126 692 ILE 127 693 ASP 128 694 ALA 129 695 ARG 130 696 ALA 131 697 ALA 132 698 GLY 133 699 LYS 134 700 GLY 135 701 ASP 136 702 LEU 137 703 LYS 138 704 LEU 139 705 TYR 140 706 ALA 141 707 GLN 142 708 ASP 143 709 ALA 144 710 ASP 145 711 GLY 146 712 CYS 147 713 PRO 148 714 ILE 149 715 ASP 150 716 ILE 151 717 LYS 152 718 VAL 153 719 ILE 154 720 PRO 155 721 ASN 156 722 GLY 157 723 ASP 158 724 GLY 159 725 THR 160 726 PHE 161 727 ARG 162 728 CYS 163 729 SER 164 730 TYR 165 731 VAL 166 732 PRO 167 733 THR 168 734 LYS 169 735 PRO 170 736 ILE 171 737 LYS 172 738 HIS 173 739 THR 174 740 ILE 175 741 ILE 176 742 ILE 177 743 SER 178 744 TRP 179 745 GLY 180 746 GLY 181 747 VAL 182 748 ASN 183 749 VAL 184 750 PRO 185 751 LYS 186 752 SER 187 753 PRO 188 754 PHE 189 755 ARG 190 756 VAL 191 757 ASN 192 758 VAL 193 759 GLY 194 760 GLU 195 761 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 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 3V8O "Human Filamin C Ig - Like Domains 4 And 5" 99.49 194 99.48 99.48 7.28e-135 PDB 4MGX "Crystal Structure Of Human Filamin C Domains 4-5 And Gpib Alpha Cytoplasmic Domain Complex" 94.87 185 100.00 100.00 4.73e-129 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FLNc4-5 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 $FLNc4-5 'recombinant technology' . Escherichia coli . pGTVL1 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 $FLNc4-5 0.9 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Agilent . . 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_HCCmHm-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCmHm-TOCSY _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 . pH pressure 1 . atm temperature 273 . 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 TSP C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 water H 1 protons ppm 4.73 internal direct . . . 1.000000000 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' HCCmHm-TOCSY 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 FLNc4-5 _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 1 568 2 MET H H 8.426 0.000 1 2 568 2 MET CA C 55.719 0.000 1 3 568 2 MET CB C 33.003 0.000 1 4 568 2 MET CG C 31.964 0.000 1 5 568 2 MET N N 125.280 0.005 1 6 569 3 ALA H H 8.426 0.001 1 7 569 3 ALA HB H 1.297 0.000 1 8 569 3 ALA CA C 52.724 0.027 1 9 569 3 ALA CB C 19.291 0.062 1 10 569 3 ALA N N 125.285 0.054 1 11 570 4 GLY H H 8.389 0.001 1 12 570 4 GLY CA C 45.452 0.088 1 13 570 4 GLY N N 108.445 0.046 1 14 571 5 VAL H H 7.924 0.003 1 15 571 5 VAL HG1 H 0.821 0.000 2 16 571 5 VAL HG2 H 0.846 0.000 2 17 571 5 VAL CA C 62.436 0.038 1 18 571 5 VAL CB C 32.847 0.098 1 19 571 5 VAL CG1 C 21.127 0.000 1 20 571 5 VAL CG2 C 20.865 0.000 1 21 571 5 VAL N N 119.763 0.056 1 22 572 6 GLN H H 8.500 0.002 1 23 572 6 GLN CA C 55.199 0.003 1 24 572 6 GLN CB C 29.979 0.029 1 25 572 6 GLN CG C 34.187 0.000 1 26 572 6 GLN N N 124.080 0.030 1 27 573 7 LYS H H 8.864 0.004 1 28 573 7 LYS CA C 57.684 0.035 1 29 573 7 LYS CB C 35.322 0.010 1 30 573 7 LYS N N 121.285 0.035 1 31 574 8 VAL H H 7.604 0.002 1 32 574 8 VAL HG1 H 0.800 0.000 2 33 574 8 VAL HG2 H 0.731 0.000 2 34 574 8 VAL CA C 59.661 0.061 1 35 574 8 VAL CB C 36.351 0.116 1 36 574 8 VAL CG1 C 22.493 0.000 1 37 574 8 VAL CG2 C 20.946 0.000 1 38 574 8 VAL N N 114.156 0.028 1 39 575 9 ARG H H 9.082 0.003 1 40 575 9 ARG CA C 54.195 0.005 1 41 575 9 ARG CB C 34.457 0.009 1 42 575 9 ARG CG C 27.415 0.000 1 43 575 9 ARG N N 120.476 0.016 1 44 576 10 ALA H H 8.906 0.002 1 45 576 10 ALA CA C 50.788 0.002 1 46 576 10 ALA CB C 23.463 0.048 1 47 576 10 ALA N N 124.232 0.025 1 48 577 11 TRP H H 8.798 0.004 1 49 577 11 TRP CA C 56.239 0.001 1 50 577 11 TRP CB C 28.508 0.015 1 51 577 11 TRP N N 119.325 0.025 1 52 578 12 GLY H H 8.801 0.004 1 53 578 12 GLY CA C 43.548 0.000 1 54 578 12 GLY N N 104.853 0.028 1 55 579 13 PRO CA C 65.460 0.117 1 56 579 13 PRO CB C 29.502 0.000 1 57 580 14 GLY H H 8.961 0.003 1 58 580 14 GLY CA C 46.496 0.091 1 59 580 14 GLY N N 103.649 0.028 1 60 581 15 LEU H H 6.777 0.003 1 61 581 15 LEU HD1 H -0.518 0.061 2 62 581 15 LEU HD2 H -1.012 0.001 2 63 581 15 LEU CA C 54.197 0.006 1 64 581 15 LEU CB C 39.918 0.071 1 65 581 15 LEU CG C 26.002 0.000 1 66 581 15 LEU CD1 C 23.151 0.044 1 67 581 15 LEU CD2 C 18.450 0.006 1 68 581 15 LEU N N 115.124 0.018 1 69 582 16 GLU H H 8.125 0.002 1 70 582 16 GLU CA C 56.722 0.025 1 71 582 16 GLU CB C 33.791 0.063 1 72 582 16 GLU CG C 35.329 0.000 1 73 582 16 GLU N N 112.115 0.020 1 74 583 17 THR H H 9.140 0.002 1 75 583 17 THR HG2 H 1.200 0.003 1 76 583 17 THR CA C 60.089 0.094 1 77 583 17 THR CB C 70.318 0.041 1 78 583 17 THR CG2 C 18.615 0.003 1 79 583 17 THR N N 119.511 0.041 1 80 584 18 GLY H H 7.859 0.002 1 81 584 18 GLY CA C 44.582 0.015 1 82 584 18 GLY N N 105.441 0.029 1 83 585 19 GLN H H 9.217 0.002 1 84 585 19 GLN CA C 53.505 0.000 1 85 585 19 GLN CB C 33.712 0.000 1 86 585 19 GLN N N 118.754 0.031 1 87 587 21 GLY CA C 45.508 0.000 1 88 588 22 LYS H H 7.888 0.001 1 89 588 22 LYS CA C 53.667 0.012 1 90 588 22 LYS CB C 34.849 0.012 1 91 588 22 LYS CG C 25.845 0.000 1 92 588 22 LYS N N 119.467 0.020 1 93 589 23 SER H H 8.405 0.002 1 94 589 23 SER CA C 58.738 0.027 1 95 589 23 SER CB C 61.802 0.033 1 96 589 23 SER N N 119.440 0.016 1 97 590 24 ALA H H 8.551 0.003 1 98 590 24 ALA HB H 0.089 0.002 1 99 590 24 ALA CA C 50.363 0.038 1 100 590 24 ALA CB C 17.850 0.036 1 101 590 24 ALA N N 130.122 0.057 1 102 591 25 ASP H H 7.540 0.002 1 103 591 25 ASP CA C 54.619 0.000 1 104 591 25 ASP CB C 41.093 0.000 1 105 591 25 ASP N N 121.758 0.039 1 106 592 26 PHE H H 9.323 0.002 1 107 592 26 PHE CA C 56.653 0.028 1 108 592 26 PHE CB C 39.401 0.115 1 109 592 26 PHE N N 116.986 0.033 1 110 593 27 VAL H H 8.699 0.002 1 111 593 27 VAL HG1 H 0.441 0.004 2 112 593 27 VAL HG2 H -0.009 0.000 2 113 593 27 VAL CA C 60.302 0.017 1 114 593 27 VAL CB C 34.572 0.034 1 115 593 27 VAL CG1 C 21.819 0.120 1 116 593 27 VAL CG2 C 21.391 0.000 1 117 593 27 VAL N N 120.029 0.027 1 118 594 28 VAL H H 8.027 0.003 1 119 594 28 VAL HG1 H 1.036 0.002 2 120 594 28 VAL HG2 H 0.920 0.002 2 121 594 28 VAL CA C 60.208 0.032 1 122 594 28 VAL CB C 34.694 0.024 1 123 594 28 VAL CG1 C 23.026 0.043 1 124 594 28 VAL CG2 C 22.117 0.010 1 125 594 28 VAL N N 121.269 0.038 1 126 595 29 GLU H H 9.027 0.002 1 127 595 29 GLU CA C 54.236 0.020 1 128 595 29 GLU CB C 34.434 0.063 1 129 595 29 GLU N N 123.943 0.026 1 130 596 30 ALA H H 8.580 0.005 1 131 596 30 ALA HB H 1.287 0.000 1 132 596 30 ALA CA C 52.065 0.043 1 133 596 30 ALA CB C 19.703 0.063 1 134 596 30 ALA N N 124.811 0.074 1 135 597 31 ILE H H 8.303 0.002 1 136 597 31 ILE HG2 H 0.764 0.000 1 137 597 31 ILE HD1 H 0.591 0.000 1 138 597 31 ILE CA C 62.146 0.086 1 139 597 31 ILE CB C 38.621 0.031 1 140 597 31 ILE CG1 C 27.996 0.008 1 141 597 31 ILE CG2 C 17.523 0.034 1 142 597 31 ILE CD1 C 13.731 0.002 1 143 597 31 ILE N N 123.196 0.017 1 144 598 32 GLY H H 8.516 0.003 1 145 598 32 GLY CA C 45.157 0.003 1 146 598 32 GLY N N 112.246 0.039 1 147 599 33 THR H H 8.117 0.002 1 148 599 33 THR HG2 H 1.026 0.003 1 149 599 33 THR CA C 61.778 0.030 1 150 599 33 THR CB C 69.473 0.172 1 151 599 33 THR CG2 C 21.278 0.005 1 152 599 33 THR N N 113.201 0.021 1 153 600 34 GLU H H 8.094 0.001 1 154 600 34 GLU CA C 56.041 0.040 1 155 600 34 GLU CB C 30.785 0.005 1 156 600 34 GLU CG C 36.076 0.044 1 157 600 34 GLU N N 121.367 0.030 1 158 601 35 VAL H H 8.515 0.001 1 159 601 35 VAL HG1 H 0.768 0.000 2 160 601 35 VAL HG2 H 0.797 0.000 2 161 601 35 VAL CA C 62.964 0.048 1 162 601 35 VAL CB C 32.985 0.035 1 163 601 35 VAL CG1 C 21.482 0.000 1 164 601 35 VAL CG2 C 20.959 0.000 1 165 601 35 VAL N N 121.530 0.040 1 166 602 36 GLY H H 8.103 0.001 1 167 602 36 GLY CA C 45.379 0.030 1 168 602 36 GLY N N 109.455 0.021 1 169 603 37 THR H H 8.280 0.002 1 170 603 37 THR CA C 62.239 0.014 1 171 603 37 THR CB C 69.688 0.102 1 172 603 37 THR CG2 C 24.667 0.000 1 173 603 37 THR N N 115.184 0.014 1 174 604 38 LEU H H 8.289 0.003 1 175 604 38 LEU HD1 H 0.724 0.002 2 176 604 38 LEU HD2 H 0.673 0.002 2 177 604 38 LEU CA C 54.034 0.094 1 178 604 38 LEU CB C 44.056 0.044 1 179 604 38 LEU CG C 27.102 0.000 1 180 604 38 LEU CD1 C 25.569 0.011 1 181 604 38 LEU CD2 C 24.462 0.085 1 182 604 38 LEU N N 128.189 0.014 1 183 605 39 GLY H H 8.673 0.002 1 184 605 39 GLY CA C 43.955 0.016 1 185 605 39 GLY N N 111.156 0.020 1 186 606 40 PHE H H 8.025 0.001 1 187 606 40 PHE CA C 55.897 0.041 1 188 606 40 PHE CB C 44.517 0.000 1 189 606 40 PHE N N 114.617 0.013 1 190 607 41 SER H H 8.323 0.002 1 191 607 41 SER CA C 57.987 0.065 1 192 607 41 SER CB C 64.808 0.023 1 193 607 41 SER N N 115.655 0.015 1 194 608 42 ILE H H 8.968 0.002 1 195 608 42 ILE HG2 H 0.403 0.000 1 196 608 42 ILE HD1 H 0.093 0.002 1 197 608 42 ILE CA C 59.377 0.005 1 198 608 42 ILE CB C 40.183 0.026 1 199 608 42 ILE CG1 C 27.810 0.000 1 200 608 42 ILE CG2 C 17.504 0.000 1 201 608 42 ILE CD1 C 13.505 0.037 1 202 608 42 ILE N N 125.299 0.032 1 203 609 43 GLU H H 9.077 0.002 1 204 609 43 GLU CA C 54.604 0.020 1 205 609 43 GLU CB C 32.096 0.037 1 206 609 43 GLU N N 128.200 0.024 1 207 610 44 GLY H H 8.429 0.001 1 208 610 44 GLY CA C 45.766 0.000 1 209 610 44 GLY N N 111.650 0.020 1 210 611 45 PRO CA C 64.098 0.000 1 211 611 45 PRO CB C 32.067 0.002 1 212 611 45 PRO CG C 26.672 0.000 1 213 611 45 PRO CD C 49.211 0.000 1 214 612 46 SER H H 7.090 0.002 1 215 612 46 SER CA C 57.193 0.000 1 216 612 46 SER CB C 67.217 0.000 1 217 612 46 SER N N 108.757 0.029 1 218 613 47 GLN CA C 55.220 0.000 1 219 613 47 GLN CB C 27.938 0.000 1 220 614 48 ALA H H 8.177 0.002 1 221 614 48 ALA HB H 1.239 0.003 1 222 614 48 ALA CA C 51.614 0.065 1 223 614 48 ALA CB C 20.816 0.087 1 224 614 48 ALA N N 128.264 0.030 1 225 615 49 LYS H H 8.747 0.001 1 226 615 49 LYS CA C 57.240 0.005 1 227 615 49 LYS CB C 33.452 0.045 1 228 615 49 LYS CG C 25.247 0.000 1 229 615 49 LYS CD C 28.998 0.000 1 230 615 49 LYS N N 125.193 0.015 1 231 616 50 ILE H H 8.381 0.002 1 232 616 50 ILE HG2 H 0.576 0.002 1 233 616 50 ILE HD1 H 0.731 0.001 1 234 616 50 ILE CA C 60.281 0.012 1 235 616 50 ILE CB C 41.516 0.045 1 236 616 50 ILE CG1 C 28.258 0.029 1 237 616 50 ILE CG2 C 16.841 0.072 1 238 616 50 ILE CD1 C 14.740 0.013 1 239 616 50 ILE N N 123.530 0.031 1 240 617 51 GLU H H 9.360 0.002 1 241 617 51 GLU CA C 54.697 0.006 1 242 617 51 GLU CB C 34.358 0.000 1 243 617 51 GLU N N 126.458 0.014 1 244 618 52 CYS H H 8.469 0.002 1 245 618 52 CYS CA C 57.176 0.047 1 246 618 52 CYS CB C 28.700 0.014 1 247 618 52 CYS N N 120.520 0.034 1 248 619 53 ASP H H 9.349 0.003 1 249 619 53 ASP CA C 56.368 0.064 1 250 619 53 ASP CB C 39.049 0.017 1 251 619 53 ASP N N 130.693 0.080 1 252 620 54 ASP H H 8.424 0.003 1 253 620 54 ASP CA C 56.420 0.000 1 254 620 54 ASP CB C 40.053 0.000 1 255 620 54 ASP N N 108.658 0.010 1 256 621 55 LYS CA C 54.281 0.000 1 257 621 55 LYS CB C 29.582 0.000 1 258 622 56 GLY H H 9.129 0.002 1 259 622 56 GLY CA C 46.233 0.002 1 260 622 56 GLY N N 108.749 0.042 1 261 623 57 ASP H H 7.993 0.002 1 262 623 57 ASP CA C 52.435 0.068 1 263 623 57 ASP CB C 41.540 0.012 1 264 623 57 ASP N N 119.247 0.022 1 265 624 58 GLY H H 9.048 0.003 1 266 624 58 GLY CA C 45.575 0.022 1 267 624 58 GLY N N 110.905 0.015 1 268 625 59 SER H H 8.270 0.001 1 269 625 59 SER CA C 56.218 0.025 1 270 625 59 SER CB C 68.749 0.070 1 271 625 59 SER N N 116.475 0.041 1 272 626 60 CYS H H 9.047 0.002 1 273 626 60 CYS CA C 55.979 0.074 1 274 626 60 CYS CB C 32.279 0.106 1 275 626 60 CYS N N 114.539 0.032 1 276 627 61 ASP H H 8.376 0.004 1 277 627 61 ASP CA C 53.864 0.028 1 278 627 61 ASP CB C 42.323 0.089 1 279 627 61 ASP N N 122.478 0.026 1 280 628 62 VAL H H 8.282 0.003 1 281 628 62 VAL HG1 H 0.021 0.002 2 282 628 62 VAL HG2 H -0.365 0.000 2 283 628 62 VAL CA C 59.718 0.065 1 284 628 62 VAL CB C 32.372 0.071 1 285 628 62 VAL CG1 C 22.204 0.064 1 286 628 62 VAL CG2 C 21.377 0.020 1 287 628 62 VAL N N 124.610 0.028 1 288 629 63 ARG H H 8.414 0.001 1 289 629 63 ARG CA C 53.657 0.002 1 290 629 63 ARG CB C 33.626 0.017 1 291 629 63 ARG N N 120.932 0.013 1 292 630 64 TYR H H 8.141 0.003 1 293 630 64 TYR CA C 54.538 0.016 1 294 630 64 TYR CB C 42.117 0.036 1 295 630 64 TYR N N 115.703 0.032 1 296 631 65 TRP H H 7.841 0.001 1 297 631 65 TRP CA C 54.714 0.000 1 298 631 65 TRP CB C 29.743 0.000 1 299 631 65 TRP N N 119.000 0.036 1 300 632 66 PRO CA C 62.744 0.000 1 301 632 66 PRO CB C 33.166 0.000 1 302 633 67 THR H H 8.899 0.004 1 303 633 67 THR HG2 H 1.181 0.001 1 304 633 67 THR CA C 62.184 0.128 1 305 633 67 THR CB C 68.891 0.010 1 306 633 67 THR CG2 C 21.556 0.020 1 307 633 67 THR N N 113.161 0.013 1 308 634 68 GLU H H 6.924 0.003 1 309 634 68 GLU CA C 53.100 0.000 1 310 634 68 GLU CB C 32.957 0.000 1 311 634 68 GLU N N 117.704 0.018 1 312 635 69 PRO CA C 62.910 0.078 1 313 635 69 PRO CB C 32.218 0.000 1 314 635 69 PRO CG C 26.768 0.000 1 315 636 70 GLY H H 8.796 0.004 1 316 636 70 GLY CA C 44.196 0.049 1 317 636 70 GLY N N 105.715 0.023 1 318 637 71 GLU H H 8.280 0.003 1 319 637 71 GLU CA C 55.775 0.011 1 320 637 71 GLU CB C 30.988 0.131 1 321 637 71 GLU CG C 37.316 0.000 1 322 637 71 GLU N N 121.249 0.027 1 323 638 72 TYR H H 9.289 0.004 1 324 638 72 TYR CA C 56.199 0.020 1 325 638 72 TYR CB C 40.314 0.095 1 326 638 72 TYR N N 125.638 0.016 1 327 639 73 ALA H H 9.006 0.002 1 328 639 73 ALA HB H 1.062 0.003 1 329 639 73 ALA CA C 50.184 0.007 1 330 639 73 ALA CB C 19.311 0.057 1 331 639 73 ALA N N 124.964 0.069 1 332 640 74 VAL H H 9.609 0.002 1 333 640 74 VAL HG1 H 0.367 0.001 2 334 640 74 VAL HG2 H 0.505 0.002 2 335 640 74 VAL CA C 62.095 0.097 1 336 640 74 VAL CB C 32.418 0.037 1 337 640 74 VAL CG1 C 20.213 0.009 1 338 640 74 VAL CG2 C 19.601 0.011 1 339 640 74 VAL N N 126.297 0.033 1 340 641 75 HIS H H 9.417 0.002 1 341 641 75 HIS CA C 54.745 0.037 1 342 641 75 HIS CB C 28.459 0.005 1 343 641 75 HIS N N 124.514 0.041 1 344 642 76 VAL H H 8.600 0.012 1 345 642 76 VAL HG1 H 1.006 0.002 2 346 642 76 VAL HG2 H 0.895 0.001 2 347 642 76 VAL CA C 62.397 0.015 1 348 642 76 VAL CB C 33.067 0.025 1 349 642 76 VAL CG1 C 20.523 0.032 1 350 642 76 VAL CG2 C 21.654 0.029 1 351 642 76 VAL N N 123.983 0.032 1 352 643 77 ILE H H 8.516 0.003 1 353 643 77 ILE HG2 H 0.653 0.000 1 354 643 77 ILE HD1 H 0.374 0.002 1 355 643 77 ILE CA C 59.322 0.055 1 356 643 77 ILE CB C 39.913 0.087 1 357 643 77 ILE CG2 C 18.444 0.001 1 358 643 77 ILE CD1 C 13.111 0.038 1 359 643 77 ILE N N 127.639 0.038 1 360 644 78 CYS H H 8.730 0.004 1 361 644 78 CYS CA C 57.205 0.010 1 362 644 78 CYS CB C 28.740 0.151 1 363 644 78 CYS N N 125.051 0.049 1 364 645 79 ASP H H 9.337 0.001 1 365 645 79 ASP CA C 52.658 0.008 1 366 645 79 ASP CB C 42.996 0.072 1 367 645 79 ASP N N 129.423 0.019 1 368 646 80 ASP H H 8.708 0.003 1 369 646 80 ASP CA C 54.737 0.001 1 370 646 80 ASP CB C 41.122 0.033 1 371 646 80 ASP N N 125.713 0.022 1 372 647 81 GLU H H 8.691 0.001 1 373 647 81 GLU CA C 54.649 0.000 1 374 647 81 GLU CB C 29.446 0.000 1 375 647 81 GLU N N 125.763 0.039 1 376 648 82 ASP CA C 54.587 0.000 1 377 648 82 ASP CB C 41.285 0.000 1 378 649 83 ILE H H 7.944 0.006 1 379 649 83 ILE HG2 H 0.762 0.000 1 380 649 83 ILE HD1 H 0.766 0.003 1 381 649 83 ILE CA C 61.300 0.026 1 382 649 83 ILE CB C 38.984 0.096 1 383 649 83 ILE CG1 C 27.285 0.044 1 384 649 83 ILE CG2 C 17.590 0.032 1 385 649 83 ILE CD1 C 13.161 0.068 1 386 649 83 ILE N N 120.786 0.059 1 387 650 84 ARG H H 8.387 0.006 1 388 650 84 ARG CA C 56.625 0.000 1 389 650 84 ARG CB C 30.528 0.000 1 390 650 84 ARG N N 124.178 0.016 1 391 651 85 ASP CA C 56.364 0.000 1 392 651 85 ASP CB C 40.043 0.000 1 393 652 86 SER H H 7.403 0.003 1 394 652 86 SER CA C 54.185 0.000 1 395 652 86 SER CB C 64.324 0.000 1 396 652 86 SER N N 111.257 0.025 1 397 653 87 PRO CA C 61.284 0.000 1 398 653 87 PRO CB C 32.886 0.089 1 399 654 88 PHE H H 8.719 0.008 1 400 654 88 PHE CA C 56.736 0.014 1 401 654 88 PHE CB C 40.976 0.050 1 402 654 88 PHE N N 122.407 0.013 1 403 655 89 ILE H H 8.625 0.002 1 404 655 89 ILE HG2 H 0.494 0.000 1 405 655 89 ILE HD1 H 0.482 0.003 1 406 655 89 ILE CA C 58.835 0.032 1 407 655 89 ILE CB C 35.473 0.065 1 408 655 89 ILE CG1 C 26.435 0.042 1 409 655 89 ILE CG2 C 17.349 0.075 1 410 655 89 ILE CD1 C 9.759 0.038 1 411 655 89 ILE N N 123.742 0.030 1 412 656 90 ALA H H 9.084 0.001 1 413 656 90 ALA HB H 0.901 0.000 1 414 656 90 ALA CA C 50.085 0.043 1 415 656 90 ALA CB C 21.302 0.054 1 416 656 90 ALA N N 131.690 0.011 1 417 657 91 HIS H H 7.598 0.002 1 418 657 91 HIS CA C 55.134 0.025 1 419 657 91 HIS CB C 30.227 0.030 1 420 657 91 HIS N N 119.725 0.015 1 421 658 92 ILE H H 9.164 0.003 1 422 658 92 ILE HG2 H 0.419 0.001 1 423 658 92 ILE HD1 H 0.235 0.000 1 424 658 92 ILE CA C 57.842 0.035 1 425 658 92 ILE CB C 35.165 0.105 1 426 658 92 ILE CG1 C 27.381 0.022 1 427 658 92 ILE CG2 C 17.104 0.017 1 428 658 92 ILE CD1 C 6.968 0.001 1 429 658 92 ILE N N 126.012 0.025 1 430 659 93 LEU H H 8.303 0.003 1 431 659 93 LEU HD1 H 0.875 0.000 2 432 659 93 LEU HD2 H 0.766 0.000 2 433 659 93 LEU CA C 53.140 0.024 1 434 659 93 LEU CB C 42.132 0.038 1 435 659 93 LEU CG C 27.486 0.000 1 436 659 93 LEU CD1 C 25.207 0.008 1 437 659 93 LEU CD2 C 22.857 0.002 1 438 659 93 LEU N N 131.295 0.045 1 439 660 94 PRO CA C 62.804 0.023 1 440 660 94 PRO CB C 31.803 0.136 1 441 660 94 PRO CG C 27.938 0.000 1 442 661 95 ALA H H 8.484 0.002 1 443 661 95 ALA HB H 1.345 0.002 1 444 661 95 ALA CA C 50.064 0.038 1 445 661 95 ALA CB C 18.576 0.072 1 446 661 95 ALA N N 126.314 0.038 1 447 663 97 PRO CA C 63.715 0.000 1 448 663 97 PRO CB C 31.992 0.000 1 449 664 98 ASP H H 8.157 0.002 1 450 664 98 ASP CA C 52.661 0.006 1 451 664 98 ASP CB C 40.014 0.022 1 452 664 98 ASP N N 116.127 0.019 1 453 665 99 CYS H H 6.406 0.001 1 454 665 99 CYS CA C 58.392 0.005 1 455 665 99 CYS CB C 29.470 0.005 1 456 665 99 CYS N N 118.436 0.011 1 457 666 100 PHE H H 8.584 0.003 1 458 666 100 PHE CA C 53.621 0.000 1 459 666 100 PHE CB C 39.063 0.000 1 460 666 100 PHE N N 127.458 0.013 1 461 667 101 PRO CA C 65.544 0.000 1 462 667 101 PRO CB C 31.792 0.146 1 463 667 101 PRO CG C 27.749 0.000 1 464 668 102 ASP H H 8.720 0.002 1 465 668 102 ASP CA C 54.533 0.000 1 466 668 102 ASP CB C 39.274 0.085 1 467 668 102 ASP N N 109.212 0.023 1 468 669 103 LYS H H 7.812 0.002 1 469 669 103 LYS CA C 54.687 0.016 1 470 669 103 LYS CB C 32.701 0.095 1 471 669 103 LYS CG C 25.012 0.000 1 472 669 103 LYS CD C 28.205 0.000 1 473 669 103 LYS N N 117.247 0.032 1 474 670 104 VAL H H 7.280 0.003 1 475 670 104 VAL HG1 H 0.206 0.003 2 476 670 104 VAL HG2 H 0.492 0.003 2 477 670 104 VAL CA C 64.237 0.044 1 478 670 104 VAL CB C 31.633 0.036 1 479 670 104 VAL CG1 C 23.602 0.045 1 480 670 104 VAL CG2 C 21.830 0.065 1 481 670 104 VAL N N 122.250 0.034 1 482 671 105 LYS H H 8.350 0.002 1 483 671 105 LYS CA C 55.114 0.001 1 484 671 105 LYS CB C 35.464 0.063 1 485 671 105 LYS CG C 24.652 0.000 1 486 671 105 LYS CD C 29.182 0.000 1 487 671 105 LYS N N 128.749 0.032 1 488 672 106 ALA H H 8.363 0.002 1 489 672 106 ALA HB H 1.015 0.000 1 490 672 106 ALA CA C 50.662 0.004 1 491 672 106 ALA CB C 21.886 0.050 1 492 672 106 ALA N N 127.409 0.015 1 493 673 107 PHE H H 8.316 0.003 1 494 673 107 PHE CA C 56.184 0.006 1 495 673 107 PHE CB C 40.218 0.034 1 496 673 107 PHE N N 117.896 0.007 1 497 674 108 GLY H H 8.786 0.002 1 498 674 108 GLY CA C 44.602 0.000 1 499 674 108 GLY N N 109.933 0.020 1 500 675 109 PRO CA C 65.755 0.000 1 501 675 109 PRO CB C 31.984 0.000 1 502 676 110 GLY H H 9.134 0.002 1 503 676 110 GLY CA C 46.118 0.032 1 504 676 110 GLY N N 101.605 0.015 1 505 677 111 LEU H H 7.579 0.001 1 506 677 111 LEU HD1 H -0.756 0.054 2 507 677 111 LEU HD2 H -0.831 0.000 2 508 677 111 LEU CA C 53.236 0.059 1 509 677 111 LEU CB C 41.526 0.038 1 510 677 111 LEU CG C 28.360 0.000 1 511 677 111 LEU CD1 C 24.483 0.091 1 512 677 111 LEU CD2 C 19.404 0.013 1 513 677 111 LEU N N 114.715 0.017 1 514 678 112 GLU H H 7.324 0.002 1 515 678 112 GLU CA C 54.964 0.000 1 516 678 112 GLU CB C 29.919 0.000 1 517 678 112 GLU N N 123.555 0.029 1 518 679 113 PRO CA C 65.936 0.095 1 519 679 113 PRO CB C 32.833 0.096 1 520 679 113 PRO CG C 27.833 0.000 1 521 680 114 THR H H 7.418 0.003 1 522 680 114 THR HG2 H 1.114 0.000 1 523 680 114 THR CA C 60.785 0.059 1 524 680 114 THR CB C 71.784 0.067 1 525 680 114 THR CG2 C 21.589 0.082 1 526 680 114 THR N N 106.000 0.026 1 527 681 115 GLY H H 8.449 0.002 1 528 681 115 GLY CA C 45.174 0.015 1 529 681 115 GLY N N 109.688 0.015 1 530 682 116 CYS H H 8.909 0.002 1 531 682 116 CYS CA C 61.807 0.012 1 532 682 116 CYS CB C 27.850 0.074 1 533 682 116 CYS N N 120.932 0.011 1 534 683 117 ILE H H 8.351 0.001 1 535 683 117 ILE HG2 H 0.742 0.000 1 536 683 117 ILE HD1 H 0.625 0.002 1 537 683 117 ILE CA C 59.227 0.020 1 538 683 117 ILE CB C 41.727 0.056 1 539 683 117 ILE CG1 C 26.305 0.069 1 540 683 117 ILE CG2 C 17.201 0.076 1 541 683 117 ILE CD1 C 12.587 0.019 1 542 683 117 ILE N N 122.539 0.026 1 543 684 118 VAL H H 7.661 0.002 1 544 684 118 VAL HG1 H 0.637 0.002 2 545 684 118 VAL HG2 H 0.659 0.002 2 546 684 118 VAL CA C 63.399 0.062 1 547 684 118 VAL CB C 32.544 0.047 1 548 684 118 VAL CG1 C 21.810 0.048 1 549 684 118 VAL CG2 C 21.256 0.053 1 550 684 118 VAL N N 121.031 0.039 1 551 685 119 ASP H H 8.891 0.003 1 552 685 119 ASP CA C 56.719 0.010 1 553 685 119 ASP CB C 39.133 0.020 1 554 685 119 ASP N N 115.778 0.036 1 555 686 120 LYS H H 7.644 0.002 1 556 686 120 LYS CA C 52.578 0.000 1 557 686 120 LYS CB C 33.569 0.000 1 558 686 120 LYS N N 120.284 0.035 1 559 687 121 PRO CA C 63.878 0.068 1 560 687 121 PRO CB C 31.774 0.146 1 561 687 121 PRO CG C 27.885 0.000 1 562 688 122 ALA H H 9.249 0.002 1 563 688 122 ALA HB H 0.455 0.003 1 564 688 122 ALA CA C 50.705 0.008 1 565 688 122 ALA CB C 19.111 0.086 1 566 688 122 ALA N N 131.620 0.041 1 567 689 123 GLU H H 7.875 0.002 1 568 689 123 GLU CA C 54.760 0.057 1 569 689 123 GLU CB C 33.474 0.033 1 570 689 123 GLU CG C 36.758 0.000 1 571 689 123 GLU N N 119.740 0.028 1 572 690 124 PHE H H 8.717 0.002 1 573 690 124 PHE CA C 57.136 0.027 1 574 690 124 PHE CB C 40.043 0.030 1 575 690 124 PHE N N 115.293 0.033 1 576 691 125 THR H H 9.066 0.003 1 577 691 125 THR HG2 H 0.897 0.001 1 578 691 125 THR CA C 61.344 0.045 1 579 691 125 THR CB C 71.401 0.043 1 580 691 125 THR CG2 C 21.302 0.027 1 581 691 125 THR N N 117.695 0.020 1 582 692 126 ILE H H 8.598 0.003 1 583 692 126 ILE HG2 H 0.660 0.002 1 584 692 126 ILE HD1 H 0.876 0.000 1 585 692 126 ILE CA C 60.697 0.079 1 586 692 126 ILE CB C 40.886 0.081 1 587 692 126 ILE CG1 C 27.492 0.000 1 588 692 126 ILE CG2 C 17.316 0.160 1 589 692 126 ILE CD1 C 17.039 0.000 1 590 692 126 ILE N N 122.007 0.025 1 591 693 127 ASP H H 9.726 0.005 1 592 693 127 ASP CA C 53.146 0.001 1 593 693 127 ASP CB C 41.925 0.116 1 594 693 127 ASP N N 127.514 0.033 1 595 694 128 ALA H H 8.725 0.002 1 596 694 128 ALA HB H 0.640 0.002 1 597 694 128 ALA CA C 50.397 0.073 1 598 694 128 ALA CB C 19.726 0.087 1 599 694 128 ALA N N 130.481 0.019 1 600 695 129 ARG H H 8.472 0.002 1 601 695 129 ARG CA C 60.826 0.062 1 602 695 129 ARG CB C 30.791 0.093 1 603 695 129 ARG CG C 27.228 0.000 1 604 695 129 ARG N N 122.255 0.029 1 605 696 130 ALA H H 8.512 0.003 1 606 696 130 ALA HB H 1.226 0.000 1 607 696 130 ALA CA C 50.988 0.100 1 608 696 130 ALA CB C 19.321 0.068 1 609 696 130 ALA N N 118.980 0.028 1 610 697 131 ALA H H 7.186 0.002 1 611 697 131 ALA HB H 0.350 0.000 1 612 697 131 ALA CA C 52.631 0.039 1 613 697 131 ALA CB C 20.291 0.064 1 614 697 131 ALA N N 119.612 0.032 1 615 698 132 GLY H H 8.808 0.002 1 616 698 132 GLY CA C 45.626 0.026 1 617 698 132 GLY N N 112.486 0.036 1 618 699 133 LYS H H 8.854 0.002 1 619 699 133 LYS CA C 55.185 0.010 1 620 699 133 LYS CB C 33.820 0.151 1 621 699 133 LYS CG C 24.764 0.000 1 622 699 133 LYS CD C 28.738 0.000 1 623 699 133 LYS CE C 42.143 0.000 1 624 699 133 LYS N N 125.215 0.014 1 625 700 134 GLY H H 7.593 0.001 1 626 700 134 GLY CA C 43.918 0.123 1 627 700 134 GLY N N 110.025 0.037 1 628 701 135 ASP H H 7.165 0.001 1 629 701 135 ASP CA C 52.680 0.010 1 630 701 135 ASP CB C 41.955 0.096 1 631 701 135 ASP N N 114.953 0.015 1 632 702 136 LEU H H 8.573 0.001 1 633 702 136 LEU HD1 H -0.013 0.000 2 634 702 136 LEU HD2 H 0.768 0.000 2 635 702 136 LEU CA C 54.158 0.020 1 636 702 136 LEU CB C 43.465 0.081 1 637 702 136 LEU CG C 26.813 0.000 1 638 702 136 LEU CD1 C 24.790 0.046 1 639 702 136 LEU CD2 C 23.413 0.004 1 640 702 136 LEU N N 127.138 0.021 1 641 703 137 LYS H H 8.422 0.003 1 642 703 137 LYS CA C 57.156 0.035 1 643 703 137 LYS CB C 35.678 0.040 1 644 703 137 LYS N N 126.873 0.031 1 645 704 138 LEU H H 8.916 0.002 1 646 704 138 LEU HD1 H 0.836 0.002 2 647 704 138 LEU HD2 H 0.763 0.000 2 648 704 138 LEU CA C 54.224 0.019 1 649 704 138 LEU CB C 43.461 0.101 1 650 704 138 LEU CG C 29.651 0.000 1 651 704 138 LEU CD1 C 26.692 0.087 1 652 704 138 LEU CD2 C 25.704 0.080 1 653 704 138 LEU N N 129.493 0.025 1 654 705 139 TYR H H 9.220 0.002 1 655 705 139 TYR CA C 56.186 0.018 1 656 705 139 TYR CB C 39.570 0.027 1 657 705 139 TYR N N 121.431 0.014 1 658 706 140 ALA H H 8.979 0.003 1 659 706 140 ALA HB H 1.187 0.002 1 660 706 140 ALA CA C 51.711 0.022 1 661 706 140 ALA CB C 23.101 0.089 1 662 706 140 ALA N N 127.302 0.048 1 663 707 141 GLN H H 8.264 0.004 1 664 707 141 GLN CA C 54.002 0.047 1 665 707 141 GLN CB C 33.979 0.057 1 666 707 141 GLN CG C 33.570 0.000 1 667 707 141 GLN N N 121.226 0.013 1 668 708 142 ASP H H 8.583 0.003 1 669 708 142 ASP CA C 52.776 0.000 1 670 708 142 ASP CB C 41.186 0.000 1 671 708 142 ASP N N 122.668 0.009 1 672 709 143 ALA H H 7.900 0.001 1 673 709 143 ALA HB H 1.449 0.000 1 674 709 143 ALA CA C 54.228 0.010 1 675 709 143 ALA CB C 19.259 0.056 1 676 709 143 ALA N N 120.169 0.006 1 677 710 144 ASP H H 8.130 0.003 1 678 710 144 ASP CA C 54.510 0.083 1 679 710 144 ASP CB C 41.567 0.024 1 680 710 144 ASP N N 117.952 0.022 1 681 711 145 GLY H H 8.160 0.003 1 682 711 145 GLY CA C 44.515 0.007 1 683 711 145 GLY N N 108.696 0.027 1 684 712 146 CYS H H 7.989 0.002 1 685 712 146 CYS CA C 56.728 0.000 1 686 712 146 CYS CB C 26.809 0.000 1 687 712 146 CYS N N 121.783 0.031 1 688 713 147 PRO CA C 62.822 0.040 1 689 713 147 PRO CB C 32.291 0.149 1 690 713 147 PRO CG C 27.316 0.000 1 691 714 148 ILE H H 7.616 0.001 1 692 714 148 ILE HG2 H 0.585 0.000 1 693 714 148 ILE HD1 H 0.485 0.003 1 694 714 148 ILE CA C 59.072 0.057 1 695 714 148 ILE CB C 39.168 0.074 1 696 714 148 ILE CG1 C 26.608 0.043 1 697 714 148 ILE CG2 C 16.927 0.198 1 698 714 148 ILE CD1 C 14.664 0.001 1 699 714 148 ILE N N 123.196 0.015 1 700 715 149 ASP H H 8.956 0.002 1 701 715 149 ASP CA C 54.042 0.026 1 702 715 149 ASP CB C 40.701 0.030 1 703 715 149 ASP N N 128.219 0.015 1 704 716 150 ILE H H 8.060 0.002 1 705 716 150 ILE HG2 H 0.613 0.002 1 706 716 150 ILE HD1 H 0.504 0.004 1 707 716 150 ILE CA C 60.233 0.034 1 708 716 150 ILE CB C 38.805 0.094 1 709 716 150 ILE CG1 C 27.842 0.050 1 710 716 150 ILE CG2 C 17.592 0.028 1 711 716 150 ILE CD1 C 14.502 0.009 1 712 716 150 ILE N N 126.224 0.015 1 713 717 151 LYS H H 9.177 0.001 1 714 717 151 LYS CA C 55.765 0.068 1 715 717 151 LYS CB C 32.543 0.037 1 716 717 151 LYS CG C 24.577 0.000 1 717 717 151 LYS CD C 28.742 0.000 1 718 717 151 LYS N N 130.537 0.029 1 719 718 152 VAL H H 8.527 0.002 1 720 718 152 VAL HG1 H 0.698 0.000 2 721 718 152 VAL HG2 H 0.731 0.000 2 722 718 152 VAL CA C 61.859 0.035 1 723 718 152 VAL CB C 33.657 0.128 1 724 718 152 VAL CG1 C 21.686 0.000 1 725 718 152 VAL CG2 C 21.058 0.000 1 726 718 152 VAL N N 126.775 0.040 1 727 719 153 ILE H H 9.224 0.003 1 728 719 153 ILE HG2 H 0.752 0.002 1 729 719 153 ILE HD1 H 0.698 0.002 1 730 719 153 ILE CA C 57.534 0.069 1 731 719 153 ILE CB C 40.126 0.007 1 732 719 153 ILE CG2 C 16.867 0.004 1 733 719 153 ILE CD1 C 12.819 0.002 1 734 719 153 ILE N N 129.545 0.038 1 735 721 155 ASN CA C 55.674 0.000 1 736 721 155 ASN CB C 42.366 0.111 1 737 722 156 GLY H H 8.267 0.004 1 738 722 156 GLY CA C 45.185 0.023 1 739 722 156 GLY N N 109.081 0.011 1 740 723 157 ASP H H 7.968 0.002 1 741 723 157 ASP CA C 52.162 0.006 1 742 723 157 ASP CB C 41.114 0.037 1 743 723 157 ASP N N 118.221 0.019 1 744 724 158 GLY H H 8.259 0.003 1 745 724 158 GLY CA C 45.497 0.088 1 746 724 158 GLY N N 107.679 0.028 1 747 725 159 THR H H 7.844 0.002 1 748 725 159 THR CA C 60.221 0.020 1 749 725 159 THR CB C 72.709 0.107 1 750 725 159 THR N N 109.073 0.035 1 751 726 160 PHE H H 9.262 0.002 1 752 726 160 PHE CA C 57.078 0.050 1 753 726 160 PHE CB C 42.390 0.090 1 754 726 160 PHE N N 119.767 0.032 1 755 727 161 ARG H H 9.075 0.001 1 756 727 161 ARG CA C 55.241 0.016 1 757 727 161 ARG CB C 31.863 0.107 1 758 727 161 ARG CG C 27.229 0.000 1 759 727 161 ARG CD C 43.586 0.000 1 760 727 161 ARG N N 124.655 0.011 1 761 728 162 CYS H H 8.625 0.003 1 762 728 162 CYS CA C 55.688 0.038 1 763 728 162 CYS CB C 30.070 0.086 1 764 728 162 CYS N N 123.454 0.019 1 765 729 163 SER H H 8.470 0.003 1 766 729 163 SER CA C 57.477 0.071 1 767 729 163 SER CB C 65.892 0.070 1 768 729 163 SER N N 113.895 0.017 1 769 730 164 TYR H H 8.630 0.002 1 770 730 164 TYR CA C 55.753 0.002 1 771 730 164 TYR CB C 41.607 0.015 1 772 730 164 TYR N N 119.206 0.018 1 773 731 165 VAL H H 8.941 0.002 1 774 731 165 VAL HG1 H 0.488 0.000 2 775 731 165 VAL HG2 H 0.637 0.002 2 776 731 165 VAL CA C 58.736 0.010 1 777 731 165 VAL CB C 33.077 0.017 1 778 731 165 VAL CG1 C 20.645 0.000 1 779 731 165 VAL CG2 C 20.543 0.010 1 780 731 165 VAL N N 120.257 0.036 1 781 732 166 PRO CA C 62.273 0.033 1 782 732 166 PRO CB C 34.085 0.000 1 783 733 167 THR H H 9.937 0.002 1 784 733 167 THR HG2 H 1.220 0.000 1 785 733 167 THR CA C 61.730 0.119 1 786 733 167 THR CB C 70.231 0.083 1 787 733 167 THR CG2 C 21.733 0.010 1 788 733 167 THR N N 112.469 0.030 1 789 734 168 LYS H H 7.515 0.002 1 790 734 168 LYS CA C 52.894 0.000 1 791 734 168 LYS CB C 37.919 0.000 1 792 734 168 LYS N N 121.223 0.022 1 793 735 169 PRO CA C 62.255 0.000 1 794 735 169 PRO CB C 27.902 0.000 1 795 736 170 ILE H H 8.008 0.001 1 796 736 170 ILE HG2 H 0.741 0.000 1 797 736 170 ILE HD1 H 0.597 0.002 1 798 736 170 ILE CA C 59.064 0.049 1 799 736 170 ILE CB C 42.800 0.123 1 800 736 170 ILE CG1 C 23.794 0.000 1 801 736 170 ILE CG2 C 17.292 0.021 1 802 736 170 ILE CD1 C 14.675 0.037 1 803 736 170 ILE N N 114.162 0.021 1 804 737 171 LYS H H 8.659 0.001 1 805 737 171 LYS CA C 58.199 0.000 1 806 737 171 LYS CB C 31.426 0.009 1 807 737 171 LYS N N 122.837 0.045 1 808 738 172 HIS H H 9.793 0.006 1 809 738 172 HIS CA C 56.195 0.007 1 810 738 172 HIS CB C 30.901 0.039 1 811 738 172 HIS N N 126.992 0.026 1 812 739 173 THR H H 8.294 0.003 1 813 739 173 THR HG2 H 0.929 0.001 1 814 739 173 THR CA C 62.343 0.030 1 815 739 173 THR CB C 69.115 0.032 1 816 739 173 THR CG2 C 21.697 0.017 1 817 739 173 THR N N 119.930 0.011 1 818 740 174 ILE H H 9.182 0.003 1 819 740 174 ILE HG2 H 0.514 0.002 1 820 740 174 ILE HD1 H 0.342 0.002 1 821 740 174 ILE CA C 60.967 0.090 1 822 740 174 ILE CB C 41.564 0.013 1 823 740 174 ILE CG1 C 28.548 0.000 1 824 740 174 ILE CG2 C 17.866 0.009 1 825 740 174 ILE CD1 C 14.113 0.020 1 826 740 174 ILE N N 126.998 0.016 1 827 741 175 ILE H H 9.944 0.004 1 828 741 175 ILE HG2 H 0.470 0.002 1 829 741 175 ILE HD1 H -0.013 0.001 1 830 741 175 ILE CA C 60.111 0.098 1 831 741 175 ILE CB C 39.499 0.069 1 832 741 175 ILE CG2 C 17.188 0.048 1 833 741 175 ILE CD1 C 14.758 0.001 1 834 741 175 ILE N N 127.409 0.022 1 835 742 176 ILE H H 8.391 0.001 1 836 742 176 ILE HG2 H 0.750 0.001 1 837 742 176 ILE HD1 H 0.623 0.003 1 838 742 176 ILE CA C 60.974 0.062 1 839 742 176 ILE CB C 40.342 0.088 1 840 742 176 ILE CG1 C 27.559 0.080 1 841 742 176 ILE CG2 C 17.598 0.038 1 842 742 176 ILE CD1 C 15.199 0.004 1 843 742 176 ILE N N 127.056 0.040 1 844 743 177 SER H H 8.535 0.003 1 845 743 177 SER CA C 55.774 0.014 1 846 743 177 SER CB C 68.274 0.038 1 847 743 177 SER N N 120.221 0.037 1 848 744 178 TRP H H 9.207 0.002 1 849 744 178 TRP CA C 55.329 0.019 1 850 744 178 TRP CB C 34.060 0.041 1 851 744 178 TRP N N 124.487 0.022 1 852 745 179 GLY H H 8.556 0.001 1 853 745 179 GLY CA C 46.551 0.053 1 854 745 179 GLY N N 114.734 0.030 1 855 746 180 GLY H H 8.959 0.002 1 856 746 180 GLY CA C 44.563 0.010 1 857 746 180 GLY N N 104.768 0.041 1 858 747 181 VAL H H 7.288 0.003 1 859 747 181 VAL HG1 H 0.680 0.002 2 860 747 181 VAL HG2 H 0.984 0.002 2 861 747 181 VAL CA C 61.227 0.025 1 862 747 181 VAL CB C 34.459 0.035 1 863 747 181 VAL CG1 C 22.090 0.013 1 864 747 181 VAL CG2 C 21.117 0.016 1 865 747 181 VAL N N 118.778 0.035 1 866 748 182 ASN H H 9.280 0.001 1 867 748 182 ASN CA C 54.785 0.038 1 868 748 182 ASN CB C 40.562 0.030 1 869 748 182 ASN N N 126.996 0.025 1 870 749 183 VAL H H 7.849 0.003 1 871 749 183 VAL HG1 H 0.991 0.001 2 872 749 183 VAL HG2 H 0.833 0.001 2 873 749 183 VAL CA C 60.247 0.054 1 874 749 183 VAL CB C 29.856 0.033 1 875 749 183 VAL CG1 C 21.876 0.036 1 876 749 183 VAL CG2 C 17.630 0.014 1 877 749 183 VAL N N 121.260 0.031 1 878 750 184 PRO CA C 64.793 0.012 1 879 750 184 PRO CB C 31.688 0.069 1 880 751 185 LYS H H 8.149 0.000 1 881 751 185 LYS CA C 59.500 0.067 1 882 751 185 LYS CB C 30.280 0.104 1 883 751 185 LYS CG C 25.863 0.000 1 884 751 185 LYS CD C 29.199 0.000 1 885 751 185 LYS N N 114.437 0.032 1 886 752 186 SER H H 6.890 0.004 1 887 752 186 SER CA C 54.127 0.000 1 888 752 186 SER CB C 63.747 0.000 1 889 752 186 SER N N 112.034 0.030 1 890 753 187 PRO CA C 61.756 0.000 1 891 753 187 PRO CB C 35.568 0.000 1 892 754 188 PHE H H 9.445 0.006 1 893 754 188 PHE CA C 57.273 0.047 1 894 754 188 PHE CB C 39.999 0.009 1 895 754 188 PHE N N 122.859 0.050 1 896 755 189 ARG H H 8.418 0.005 1 897 755 189 ARG CA C 56.181 0.071 1 898 755 189 ARG CB C 29.969 0.024 1 899 755 189 ARG N N 124.249 0.041 1 900 756 190 VAL H H 9.426 0.003 1 901 756 190 VAL HG2 H 0.602 0.002 2 902 756 190 VAL CA C 62.399 0.023 1 903 756 190 VAL CB C 35.105 0.030 1 904 756 190 VAL CG1 C 23.977 0.000 1 905 756 190 VAL CG2 C 19.384 0.008 1 906 756 190 VAL N N 130.038 0.038 1 907 757 191 ASN H H 8.349 0.004 1 908 757 191 ASN CA C 53.677 0.007 1 909 757 191 ASN CB C 39.074 0.004 1 910 757 191 ASN N N 125.073 0.033 1 911 758 192 VAL H H 7.160 0.002 1 912 758 192 VAL HG1 H 0.599 0.000 2 913 758 192 VAL HG2 H 0.599 0.000 2 914 758 192 VAL CA C 62.238 0.015 1 915 758 192 VAL CB C 32.394 0.058 1 916 758 192 VAL CG1 C 22.469 0.000 1 917 758 192 VAL CG2 C 22.469 0.000 1 918 758 192 VAL N N 126.447 0.010 1 919 759 193 GLY H H 8.428 0.002 1 920 759 193 GLY CA C 43.557 0.043 1 921 759 193 GLY N N 113.401 0.015 1 922 760 194 GLU H H 8.560 0.001 1 923 760 194 GLU CA C 57.231 0.009 1 924 760 194 GLU CB C 31.288 0.180 1 925 760 194 GLU CG C 37.235 0.000 1 926 760 194 GLU N N 117.421 0.008 1 927 761 195 GLY H H 7.961 0.004 1 928 761 195 GLY CA C 46.448 0.000 1 929 761 195 GLY N N 114.208 0.166 1 stop_ save_