data_4958 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Sequence-specific Resonance Assignment of the PSCD4 Domain of Diatom cell wall Protein Pleuralin-1 ; _BMRB_accession_number 4958 _BMRB_flat_file_name bmr4958.str _Entry_type original _Submission_date 2001-02-20 _Accession_date 2001-02-20 _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 Wenzler Michael . . 2 Brunner Eike . . 3 Kroger Nils . . 4 Lehmann Gerhard . . 5 Sumper Manfred . . 6 Kalbitzer Hans R. . 7 'De Sanctis' Silvia . . 8 Malloni Wilhelm M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 391 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-07 update author 'update chemical shift table' 2013-03-15 update author 'update chemical shifts, etc.' 2002-04-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N Sequence-specific Resonance Assignment of the PSCD4 Domain of Diatom cell wall Protein Pleuralin-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21386227 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wenzler Michael . . 2 Brunner Eike . . 3 Kroger Nils . . 4 Lehmann Gerhard . . 5 Sumper Manfred . . 6 Kalbitzer Hans R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 20 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 191 _Page_last 192 _Year 2001 _Details . loop_ _Keyword 'diatom cell wall' 'NMR assignments' pleuralin PSCD stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Horton, R.M., Hunt, H.D., Ho, S.N. and Pease, L.R. (1989) Gene 77, 61-68." ; _Citation_title 'Engineering hybrid genes without the use of restriction enzymes: gene splicing by overlap extension.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 2744488 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horton R.M. M. . 2 Hunt H.D. D. . 3 Ho S.N. N. . 4 Pullen J.K. K. . 5 Pease L.R. R. . stop_ _Journal_abbreviation Gene _Journal_name_full Gene _Journal_volume 77 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 61 _Page_last 68 _Year 1989 _Details ; Gene splicing by overlap extension is a new approach for recombining DNA molecules at precise junctions irrespective of nucleotide sequences at the recombination site and without the use of restriction endonucleases or ligase. Fragments from the genes that are to be recombined are generated in separate polymerase chain reactions (PCRs). The primers are designed so that the ends of the products contain complementary sequences. When these PCR products are mixed, denatured, and reannealed, the strands having the matching sequences at their 3' ends overlap and act as primers for each other. Extension of this overlap by DNA polymerase produces a molecule in which the original sequences are 'spliced' together. This technique is used to construct a gene encoding a mosaic fusion protein comprised of parts of two different class-I major histocompatibility genes. This simple and widely applicable approach has significant advantages over standard recombinant DNA techniques. ; save_ save_reference_2 _Saveframe_category citation _Citation_full ; Kroger, N., Lehmann, G., Rachel, R. and Sumper, M. (1997) Eur. J. Biochem., 250, 99-105." ; _Citation_title 'Characterization of a 200-kDa diatom protein that is specifically associated with a silica-based substructure of the cell wall.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9431996 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kroger N. . . 2 Lehmann G. . . 3 Rachel R. . . 4 Sumper M. . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European journal of biochemistry / FEBS' _Journal_volume 250 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 99 _Page_last 105 _Year 1997 _Details ; The cell wall of a diatom is made up of a silica-based scaffold and organic macromolecules. Proteins located in the cell wall are believed to control morphogenesis of the species-specific silica structures of the scaffold. However, data that correlate distinct silica elements and specific proteins within the diatom cell wall have not been reported. Here, the cell wall protein HEP200 (200-kDa HF-extractable protein) from the diatom Cylinidrotheca fusiformis is identified and characterized. HEP200 is tightly associated with a substructure of the silica scaffold. It is a member of a new protein family, of which two more members are identified. Each member displays the same bipartite structure. The N-terminal part consists of a variable number of a repeated sequence motif (PSCD domain), whereas the C-terminal part is unique. Immunolocalization experiments revealed the arrangement of different proteins within the cell wall. Frustulins, a previously described group of glycoproteins, constitute the outer coat of the cell wall and exhibit a ubiquitous distribution. In contrast, HEP200 is specifically located at a subset of about six silica strips in intact cell walls, shielded by frustulins. This study therefore identifies a diatom cell wall protein (HEP200) that is associated with a distinct substructure of the silica scaffold. ; save_ ################################## # Molecular system description # ################################## save_system_His6PSCD4 _Saveframe_category molecular_system _Mol_system_name His6PSCD4 _Abbreviation_common His6PSCD4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label His6PSCD4 $His6PSCD4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_His6PSCD4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'pleuralin-1, formerly HEP200' _Abbreviation_common pleuralin-1 _Molecular_mass 11946 _Mol_thiol_state 'not reported' _Details 'rich of proline (22%), serine (11%), cysteine (11%), and aspartate (9%)' ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; SYYHHHHHHTMMPSPEPSSQ PSDCGEVIEECPIDACFLPK SDSARPPDCTAVGRPDCNVL PFPNNIGCPSCCPFECSPDN PMFTPSPDGSPPNCSPTMLP SPSPSAVTVPLT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . SER 2 . TYR 3 . TYR 4 . HIS 5 . HIS 6 . HIS 7 . HIS 8 . HIS 9 . HIS 10 366 THR 11 367 MET 12 368 MET 13 369 PRO 14 370 SER 15 371 PRO 16 372 GLU 17 373 PRO 18 374 SER 19 375 SER 20 376 GLN 21 377 PRO 22 378 SER 23 379 ASP 24 380 CYS 25 381 GLY 26 382 GLU 27 383 VAL 28 384 ILE 29 385 GLU 30 386 GLU 31 387 CYS 32 388 PRO 33 389 ILE 34 390 ASP 35 391 ALA 36 392 CYS 37 393 PHE 38 394 LEU 39 395 PRO 40 396 LYS 41 397 SER 42 398 ASP 43 399 SER 44 400 ALA 45 401 ARG 46 402 PRO 47 403 PRO 48 404 ASP 49 405 CYS 50 406 THR 51 407 ALA 52 408 VAL 53 409 GLY 54 410 ARG 55 411 PRO 56 412 ASP 57 413 CYS 58 414 ASN 59 415 VAL 60 416 LEU 61 417 PRO 62 418 PHE 63 419 PRO 64 420 ASN 65 421 ASN 66 422 ILE 67 423 GLY 68 424 CYS 69 425 PRO 70 426 SER 71 427 CYS 72 428 CYS 73 429 PRO 74 430 PHE 75 431 GLU 76 432 CYS 77 433 SER 78 434 PRO 79 435 ASP 80 436 ASN 81 437 PRO 82 438 MET 83 439 PHE 84 440 THR 85 441 PRO 86 442 SER 87 443 PRO 88 444 ASP 89 445 GLY 90 446 SER 91 447 PRO 92 448 PRO 93 449 ASN 94 450 CYS 95 451 SER 96 452 PRO 97 453 THR 98 454 MET 99 455 LEU 100 456 PRO 101 457 SER 102 458 PRO 103 459 SER 104 460 PRO 105 461 SER 106 462 ALA 107 463 VAL 108 464 THR 109 465 VAL 110 466 PRO 111 467 LEU 112 468 THR stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-01-16 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 EMBL CAA75360.1 'HEP200 protein [Cylindrothecafusiformis]' 11.84 946 100 100 3e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction _Gene_mnemonic $His6PSCD4 'Cylindrotheca fusiformis' 2853 Eukaryota . Cylindrotheca fusiformis 'cell wall, pleural bands' hepA 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 $His6PSCD4 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $His6PSCD4 0.8 mM . stop_ save_ save_15N_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $His6PSCD4 0.8 mM '[U-97% 15N]' stop_ save_ save_13C_15N_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $His6PSCD4 0.8 mM '[U-97% 13C; U-98% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_1H-15N-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _Sample_label . save_ save_1H-15N-NOESY_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-NOESY HSQC' _Sample_label . save_ save_1H-15N-TOCSY_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-TOCSY HSQC' _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HACACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HACACO _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-NOESY HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-TOCSY HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HACACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 298 1.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $unlabeled $15N_labeled $13C_15N_labeled stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name His6PSCD4 _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 2 2 TYR C C 175.42 0.20 1 2 2 2 TYR CA C 57.75 0.20 1 3 2 2 TYR CB C 40.12 0.20 1 4 3 3 TYR H H 7.64 0.02 1 5 3 3 TYR HA H 4.77 0.05 1 6 3 3 TYR C C 176.10 0.20 1 7 3 3 TYR CA C 59.30 0.20 1 8 3 3 TYR N N 115.11 0.33 1 9 5 5 HIS HA H 3.97 0.05 1 10 5 5 HIS HB2 H 3.11 0.05 2 11 5 5 HIS HB3 H 3.20 0.05 2 12 5 5 HIS C C 176.39 0.20 1 13 5 5 HIS CA C 56.70 0.20 1 14 5 5 HIS CB C 30.07 0.20 1 15 8 8 HIS HA H 4.57 0.05 1 16 8 8 HIS HB2 H 2.98 0.05 1 17 8 8 HIS HB3 H 2.98 0.05 1 18 8 8 HIS C C 173.92 0.20 1 19 8 8 HIS CA C 55.82 0.20 1 20 8 8 HIS CB C 30.60 0.20 1 21 9 9 HIS H H 8.35 0.02 1 22 9 9 HIS HA H 4.65 0.05 1 23 9 9 HIS HB2 H 3.08 0.05 1 24 9 9 HIS HB3 H 3.08 0.05 1 25 9 9 HIS C C 175.59 0.20 1 26 9 9 HIS CA C 56.17 0.20 1 27 9 9 HIS CB C 30.74 0.20 1 28 9 9 HIS N N 120.44 0.33 1 29 10 10 THR H H 8.12 0.02 1 30 10 10 THR HA H 4.12 0.05 1 31 10 10 THR HB H 4.02 0.05 1 32 10 10 THR HG2 H 1.20 0.05 1 33 10 10 THR C C 172.91 0.20 1 34 10 10 THR CA C 61.36 0.20 1 35 10 10 THR CB C 70.00 0.20 1 36 10 10 THR CG2 C 21.20 0.20 1 37 10 10 THR N N 114.95 0.33 1 38 11 11 MET H H 7.91 0.02 1 39 11 11 MET HA H 4.15 0.05 1 40 11 11 MET C C 175.61 0.20 1 41 11 11 MET CA C 58.74 0.20 1 42 11 11 MET N N 120.41 0.33 1 43 12 12 MET H H 8.08 0.02 1 44 12 12 MET CA C 52.83 0.20 1 45 12 12 MET N N 123.73 0.33 1 46 13 13 PRO HA H 4.38 0.05 1 47 13 13 PRO HB2 H 1.89 0.05 2 48 13 13 PRO HB3 H 2.19 0.05 2 49 13 13 PRO HG2 H 1.92 0.05 1 50 13 13 PRO HG3 H 1.92 0.05 1 51 13 13 PRO HD2 H 3.65 0.05 2 52 13 13 PRO HD3 H 3.77 0.05 2 53 13 13 PRO CA C 63.04 0.20 1 54 13 13 PRO CB C 32.15 0.20 1 55 13 13 PRO CG C 26.98 0.20 1 56 13 13 PRO CD C 50.57 0.20 1 57 14 14 SER H H 7.98 0.02 1 58 14 14 SER HA H 4.39 0.05 1 59 14 14 SER CA C 55.28 0.20 1 60 14 14 SER CB C 65.53 0.20 1 61 14 14 SER N N 114.78 0.33 1 62 15 15 PRO HA H 4.40 0.05 1 63 15 15 PRO HB2 H 1.88 0.05 2 64 15 15 PRO HB3 H 2.24 0.05 2 65 15 15 PRO HG2 H 1.98 0.05 1 66 15 15 PRO HG3 H 1.98 0.05 1 67 15 15 PRO HD2 H 3.64 0.05 2 68 15 15 PRO HD3 H 3.70 0.05 2 69 15 15 PRO C C 177.97 0.20 1 70 15 15 PRO CA C 62.94 0.20 1 71 15 15 PRO CB C 32.20 0.20 1 72 15 15 PRO CG C 26.92 0.20 1 73 15 15 PRO CD C 50.69 0.20 1 74 16 16 GLU H H 8.08 0.02 1 75 16 16 GLU HA H 3.80 0.05 1 76 16 16 GLU HB2 H 2.11 0.05 2 77 16 16 GLU HB3 H 2.18 0.05 2 78 16 16 GLU HG2 H 2.63 0.05 1 79 16 16 GLU HG3 H 2.63 0.05 1 80 16 16 GLU CA C 55.18 0.20 1 81 16 16 GLU CB C 31.00 0.20 1 82 16 16 GLU CG C 31.79 0.20 1 83 16 16 GLU CD C 177.06 0.20 1 84 16 16 GLU N N 115.59 0.33 1 85 17 17 PRO HA H 4.46 0.05 9 86 17 17 PRO HB2 H 1.95 0.05 9 87 17 17 PRO HB3 H 2.32 0.05 9 88 17 17 PRO HG2 H 1.91 0.05 9 89 17 17 PRO HG3 H 1.91 0.05 9 90 17 17 PRO HD2 H 3.75 0.05 9 91 17 17 PRO HD3 H 3.85 0.05 9 92 17 17 PRO C C 176.94 0.20 9 93 17 17 PRO CA C 63.35 0.20 9 94 17 17 PRO CB C 32.27 0.20 9 95 17 17 PRO CG C 26.89 0.20 9 96 17 17 PRO CD C 48.88 0.20 9 97 18 18 SER H H 8.43 0.02 9 98 18 18 SER HA H 4.34 0.05 9 99 18 18 SER HB2 H 3.80 0.05 9 100 18 18 SER HB3 H 3.80 0.05 9 101 18 18 SER C C 172.88 0.20 9 102 18 18 SER CA C 58.12 0.20 9 103 18 18 SER CB C 63.43 0.20 9 104 18 18 SER N N 115.75 0.33 9 105 19 19 SER H H 8.32 0.02 9 106 19 19 SER HA H 4.40 0.05 9 107 19 19 SER HB2 H 3.75 0.05 9 108 19 19 SER HB3 H 3.75 0.05 9 109 19 19 SER CA C 58.28 0.20 9 110 19 19 SER CB C 63.82 0.20 9 111 19 19 SER N N 117.04 0.33 9 112 20 20 GLN H H 8.30 0.02 1 113 20 20 GLN HA H 4.71 0.05 1 114 20 20 GLN HB2 H 1.98 0.05 2 115 20 20 GLN HB3 H 2.14 0.05 2 116 20 20 GLN HG2 H 2.40 0.05 1 117 20 20 GLN HG3 H 2.40 0.05 1 118 20 20 GLN HE21 H 7.56 0.05 2 119 20 20 GLN HE22 H 6.86 0.05 2 120 20 20 GLN C C 174.09 0.20 1 121 20 20 GLN CA C 53.35 0.20 1 122 20 20 GLN CB C 29.13 0.20 1 123 20 20 GLN CG C 33.29 0.20 1 124 20 20 GLN CD C 180.45 0.20 1 125 20 20 GLN N N 122.50 0.33 1 126 20 20 GLN NE2 N 111.74 0.33 1 127 21 21 PRO HA H 4.80 0.05 9 128 21 21 PRO HB2 H 1.95 0.05 9 129 21 21 PRO HB3 H 2.27 0.05 9 130 21 21 PRO HG2 H 1.85 0.05 9 131 21 21 PRO HG3 H 1.85 0.05 9 132 21 21 PRO HD2 H 3.70 0.05 9 133 21 21 PRO HD3 H 3.80 0.05 9 134 21 21 PRO C C 177.07 0.20 9 135 21 21 PRO CA C 63.03 0.20 9 136 21 21 PRO CB C 32.20 0.20 9 137 21 21 PRO CG C 27.12 0.20 9 138 21 21 PRO CD C 49.15 0.20 9 139 22 22 SER H H 8.58 0.02 9 140 22 22 SER HA H 4.40 0.05 9 141 22 22 SER HB2 H 3.84 0.05 9 142 22 22 SER HB3 H 3.93 0.05 9 143 22 22 SER C C 174.28 0.20 9 144 22 22 SER CA C 58.66 0.20 9 145 22 22 SER CB C 63.87 0.20 9 146 22 22 SER N N 116.72 0.33 9 147 23 23 ASP H H 8.44 0.02 1 148 23 23 ASP HA H 4.57 0.05 1 149 23 23 ASP HB2 H 2.51 0.05 2 150 23 23 ASP HB3 H 2.64 0.05 2 151 23 23 ASP C C 176.72 0.20 1 152 23 23 ASP CA C 54.32 0.20 1 153 23 23 ASP CB C 41.03 0.20 1 154 23 23 ASP CG C 180.07 0.20 1 155 23 23 ASP N N 121.85 0.33 1 156 24 24 CYS H H 8.32 0.02 1 157 24 24 CYS HA H 4.52 0.05 1 158 24 24 CYS HB2 H 3.04 0.05 2 159 24 24 CYS HB3 H 3.17 0.05 2 160 24 24 CYS C C 175.26 0.20 1 161 24 24 CYS CA C 56.88 0.20 1 162 24 24 CYS CB C 40.83 0.20 1 163 24 24 CYS N N 118.16 0.33 1 164 25 25 GLY H H 8.50 0.02 1 165 25 25 GLY HA2 H 3.86 0.05 1 166 25 25 GLY HA3 H 3.86 0.05 1 167 25 25 GLY C C 174.86 0.20 1 168 25 25 GLY CA C 45.87 0.20 1 169 25 25 GLY N N 109.17 0.33 1 170 26 26 GLU H H 8.00 0.02 1 171 26 26 GLU HA H 4.34 0.05 1 172 26 26 GLU HB2 H 2.08 0.05 1 173 26 26 GLU HB3 H 2.08 0.05 1 174 26 26 GLU HG2 H 2.18 0.05 1 175 26 26 GLU HG3 H 2.18 0.05 1 176 26 26 GLU C C 174.98 0.20 1 177 26 26 GLU CA C 55.83 0.20 1 178 26 26 GLU CB C 33.13 0.20 1 179 26 26 GLU CG C 35.90 0.20 1 180 26 26 GLU N N 120.24 0.33 1 181 27 27 VAL H H 8.09 0.02 1 182 27 27 VAL HA H 4.15 0.05 1 183 27 27 VAL HB H 2.14 0.05 1 184 27 27 VAL HG1 H 0.97 0.05 1 185 27 27 VAL HG2 H 0.84 0.05 1 186 27 27 VAL C C 176.19 0.20 1 187 27 27 VAL CA C 63.44 0.20 1 188 27 27 VAL CB C 32.07 0.20 1 189 27 27 VAL CG1 C 20.85 0.20 1 190 27 27 VAL CG2 C 18.72 0.20 1 191 27 27 VAL N N 120.70 0.33 1 192 28 28 ILE H H 8.02 0.02 1 193 28 28 ILE HA H 4.27 0.05 1 194 28 28 ILE HB H 1.81 0.05 1 195 28 28 ILE HG12 H 1.18 0.05 2 196 28 28 ILE HG13 H 1.46 0.05 2 197 28 28 ILE HG2 H 0.90 0.05 1 198 28 28 ILE HD1 H 0.84 0.05 1 199 28 28 ILE C C 175.97 0.20 1 200 28 28 ILE CA C 60.15 0.20 1 201 28 28 ILE CB C 38.59 0.20 1 202 28 28 ILE CG1 C 26.79 0.20 1 203 28 28 ILE CG2 C 17.65 0.20 1 204 28 28 ILE CD1 C 12.04 0.20 1 205 28 28 ILE N N 121.50 0.33 1 206 29 29 GLU H H 8.97 0.02 1 207 29 29 GLU HA H 4.35 0.05 1 208 29 29 GLU HB2 H 2.18 0.05 1 209 29 29 GLU HB3 H 2.18 0.05 1 210 29 29 GLU HG2 H 2.20 0.05 1 211 29 29 GLU HG3 H 2.20 0.05 1 212 29 29 GLU C C 176.68 0.20 1 213 29 29 GLU CA C 57.80 0.20 1 214 29 29 GLU CB C 31.17 0.20 1 215 29 29 GLU N N 130.50 0.33 1 216 30 30 GLU H H 8.37 0.02 1 217 30 30 GLU HA H 4.56 0.05 1 218 30 30 GLU HB2 H 1.94 0.05 2 219 30 30 GLU HB3 H 2.01 0.05 2 220 30 30 GLU HG2 H 2.28 0.05 1 221 30 30 GLU HG3 H 2.28 0.05 1 222 30 30 GLU C C 173.97 0.20 1 223 30 30 GLU CA C 55.16 0.20 1 224 30 30 GLU CB C 33.08 0.20 1 225 30 30 GLU N N 122.20 0.33 1 226 31 31 CYS H H 8.05 0.02 1 227 31 31 CYS HA H 4.48 0.05 1 228 31 31 CYS HB2 H 2.78 0.05 1 229 31 31 CYS HB3 H 2.78 0.05 1 230 31 31 CYS C C 174.95 0.20 1 231 31 31 CYS CA C 52.70 0.20 1 232 31 31 CYS CB C 40.60 0.20 1 233 31 31 CYS N N 123.94 0.33 1 234 32 32 PRO HA H 4.47 0.05 1 235 32 32 PRO HB2 H 1.97 0.05 2 236 32 32 PRO HB3 H 2.27 0.05 2 237 32 32 PRO HG2 H 1.92 0.05 1 238 32 32 PRO HG3 H 1.92 0.05 1 239 32 32 PRO HD2 H 3.70 0.05 2 240 32 32 PRO HD3 H 3.82 0.05 2 241 32 32 PRO C C 175.71 0.20 1 242 32 32 PRO CA C 63.70 0.20 1 243 32 32 PRO CB C 32.60 0.20 1 244 32 32 PRO CG C 26.91 0.20 1 245 32 32 PRO CD C 50.70 0.20 1 246 33 33 ILE H H 8.02 0.02 1 247 33 33 ILE HA H 4.31 0.05 1 248 33 33 ILE HB H 1.76 0.05 1 249 33 33 ILE HG12 H 0.95 0.05 2 250 33 33 ILE HG13 H 1.32 0.05 2 251 33 33 ILE HG2 H 0.85 0.05 1 252 33 33 ILE HD1 H 0.78 0.05 1 253 33 33 ILE C C 176.24 0.20 1 254 33 33 ILE CA C 59.45 0.20 1 255 33 33 ILE CB C 39.37 0.20 1 256 33 33 ILE CG1 C 26.54 0.20 1 257 33 33 ILE CG2 C 17.38 0.20 1 258 33 33 ILE CD1 C 13.10 0.20 1 259 33 33 ILE N N 120.41 0.33 1 260 34 34 ASP H H 9.00 0.02 1 261 34 34 ASP HA H 4.74 0.05 1 262 34 34 ASP HB2 H 2.40 0.05 2 263 34 34 ASP HB3 H 3.01 0.05 2 264 34 34 ASP C C 178.05 0.20 1 265 34 34 ASP CA C 54.24 0.20 1 266 34 34 ASP CB C 43.76 0.20 1 267 34 34 ASP CG C 184.11 0.20 1 268 34 34 ASP N N 130.69 0.33 1 269 35 35 ALA H H 8.90 0.02 1 270 35 35 ALA HA H 4.78 0.05 1 271 35 35 ALA HB H 1.33 0.05 1 272 35 35 ALA C C 177.94 0.20 1 273 35 35 ALA CA C 53.60 0.20 1 274 35 35 ALA CB C 19.32 0.20 1 275 35 35 ALA N N 124.42 0.33 1 276 36 36 CYS H H 7.65 0.02 1 277 36 36 CYS HA H 4.25 0.05 1 278 36 36 CYS HB2 H 2.35 0.05 2 279 36 36 CYS HB3 H 3.30 0.05 2 280 36 36 CYS C C 174.93 0.20 1 281 36 36 CYS CA C 57.85 0.20 1 282 36 36 CYS CB C 38.53 0.20 1 283 36 36 CYS N N 114.47 0.33 1 284 37 37 PHE H H 8.06 0.02 1 285 37 37 PHE HA H 4.08 0.05 1 286 37 37 PHE HB2 H 2.75 0.05 2 287 37 37 PHE HB3 H 3.27 0.05 2 288 37 37 PHE HD1 H 7.16 0.05 1 289 37 37 PHE HD2 H 7.16 0.05 1 290 37 37 PHE C C 174.60 0.20 1 291 37 37 PHE CA C 59.50 0.20 1 292 37 37 PHE CB C 37.54 0.20 1 293 37 37 PHE N N 117.04 0.33 1 294 38 38 LEU H H 7.15 0.02 1 295 38 38 LEU HA H 4.42 0.05 1 296 38 38 LEU HB2 H 1.46 0.05 2 297 38 38 LEU HB3 H 1.72 0.05 2 298 38 38 LEU HG H 1.17 0.05 1 299 38 38 LEU HD1 H 0.84 0.05 1 300 38 38 LEU HD2 H 0.84 0.05 1 301 38 38 LEU CA C 53.64 0.20 1 302 38 38 LEU CB C 40.87 0.20 1 303 38 38 LEU CG C 26.45 0.20 1 304 38 38 LEU CD1 C 24.85 0.20 1 305 38 38 LEU CD2 C 24.85 0.20 1 306 38 38 LEU N N 120.89 0.33 1 307 39 39 PRO HA H 4.33 0.05 1 308 39 39 PRO HB2 H 1.83 0.05 2 309 39 39 PRO HB3 H 2.35 0.05 2 310 39 39 PRO HG2 H 2.09 0.05 1 311 39 39 PRO HG3 H 2.09 0.05 1 312 39 39 PRO HD2 H 3.63 0.05 2 313 39 39 PRO HD3 H 3.84 0.05 2 314 39 39 PRO C C 177.95 0.20 1 315 39 39 PRO CA C 62.30 0.20 1 316 39 39 PRO CB C 32.20 0.20 1 317 39 39 PRO CG C 27.65 0.20 1 318 39 39 PRO CD C 49.50 0.20 1 319 40 40 LYS H H 8.67 0.02 1 320 40 40 LYS HA H 3.86 0.05 1 321 40 40 LYS HB2 H 1.75 0.05 2 322 40 40 LYS HB3 H 1.89 0.05 2 323 40 40 LYS HG2 H 1.27 0.05 2 324 40 40 LYS HG3 H 1.60 0.05 2 325 40 40 LYS HD2 H 1.70 0.05 1 326 40 40 LYS HD3 H 1.70 0.05 1 327 40 40 LYS HE2 H 2.96 0.05 1 328 40 40 LYS HE3 H 2.96 0.05 1 329 40 40 LYS HZ H 8.29 0.05 1 330 40 40 LYS C C 176.92 0.20 1 331 40 40 LYS CA C 59.32 0.20 1 332 40 40 LYS CB C 31.67 0.20 1 333 40 40 LYS CG C 26.45 0.20 1 334 40 40 LYS CD C 28.35 0.20 1 335 40 40 LYS CE C 41.41 0.20 1 336 40 40 LYS N N 118.96 0.33 1 337 41 41 SER H H 7.57 0.02 1 338 41 41 SER HA H 4.23 0.05 1 339 41 41 SER HB2 H 3.76 0.05 2 340 41 41 SER HB3 H 4.07 0.05 2 341 41 41 SER HG H 4.74 0.05 1 342 41 41 SER C C 174.09 0.20 1 343 41 41 SER CA C 57.86 0.20 1 344 41 41 SER CB C 63.21 0.20 1 345 41 41 SER N N 109.65 0.33 1 346 42 42 ASP H H 7.98 0.02 1 347 42 42 ASP HA H 4.55 0.05 1 348 42 42 ASP HB2 H 2.40 0.05 2 349 42 42 ASP HB3 H 3.01 0.05 2 350 42 42 ASP C C 178.16 0.20 1 351 42 42 ASP CA C 54.52 0.20 1 352 42 42 ASP CB C 43.90 0.20 1 353 42 42 ASP CG C 178.96 0.20 1 354 42 42 ASP N N 125.71 0.33 1 355 43 43 SER H H 8.95 0.02 1 356 43 43 SER HA H 4.17 0.05 1 357 43 43 SER HB2 H 3.95 0.05 1 358 43 43 SER HB3 H 3.95 0.05 1 359 43 43 SER C C 174.50 0.20 1 360 43 43 SER CA C 60.80 0.20 1 361 43 43 SER CB C 63.06 0.20 1 362 43 43 SER N N 125.07 0.33 1 363 44 44 ALA H H 9.40 0.02 1 364 44 44 ALA HA H 4.26 0.05 1 365 44 44 ALA HB H 1.31 0.05 1 366 44 44 ALA C C 177.63 0.20 1 367 44 44 ALA CA C 51.75 0.20 1 368 44 44 ALA CB C 19.34 0.20 1 369 44 44 ALA N N 124.10 0.33 1 370 45 45 ARG H H 7.65 0.02 1 371 45 45 ARG HA H 4.16 0.05 1 372 45 45 ARG HB2 H 1.57 0.05 2 373 45 45 ARG HB3 H 1.78 0.05 2 374 45 45 ARG HG2 H 1.87 0.05 2 375 45 45 ARG HG3 H 2.28 0.05 2 376 45 45 ARG HD2 H 2.98 0.05 1 377 45 45 ARG HD3 H 2.98 0.05 1 378 45 45 ARG HE H 6.75 0.05 1 379 45 45 ARG C C 174.80 0.20 1 380 45 45 ARG CA C 54.98 0.20 1 381 45 45 ARG CB C 30.73 0.20 1 382 45 45 ARG CG C 27.52 0.20 1 383 45 45 ARG CD C 43.01 0.20 1 384 45 45 ARG CZ C 159.21 0.20 1 385 45 45 ARG N N 122.82 0.33 1 386 45 45 ARG NE N 127.48 0.33 1 387 46 46 PRO HA H 4.52 0.05 1 388 46 46 PRO HB2 H 1.88 0.05 2 389 46 46 PRO HB3 H 2.28 0.05 2 390 46 46 PRO HD2 H 2.94 0.05 2 391 46 46 PRO HD3 H 3.92 0.05 2 392 46 46 PRO CA C 61.17 0.20 1 393 46 46 PRO CB C 29.12 0.20 1 394 46 46 PRO CD C 50.49 0.20 1 395 47 47 PRO HA H 4.39 0.05 1 396 47 47 PRO HB2 H 1.85 0.05 2 397 47 47 PRO HB3 H 2.21 0.05 2 398 47 47 PRO HG2 H 1.95 0.05 1 399 47 47 PRO HG3 H 1.95 0.05 1 400 47 47 PRO HD2 H 3.59 0.05 2 401 47 47 PRO HD3 H 3.75 0.05 2 402 47 47 PRO C C 177.36 0.20 1 403 47 47 PRO CA C 61.13 0.20 1 404 47 47 PRO CB C 31.95 0.20 1 405 47 47 PRO CG C 26.99 0.20 1 406 47 47 PRO CD C 48.88 0.20 1 407 48 48 ASP H H 8.75 0.02 1 408 48 48 ASP HA H 5.15 0.05 1 409 48 48 ASP HB2 H 2.44 0.05 2 410 48 48 ASP HB3 H 2.89 0.05 2 411 48 48 ASP C C 178.45 0.20 1 412 48 48 ASP CA C 54.92 0.20 1 413 48 48 ASP CB C 39.64 0.20 1 414 48 48 ASP CG C 178.35 0.20 1 415 48 48 ASP N N 120.73 0.33 1 416 49 49 CYS H H 8.03 0.02 1 417 49 49 CYS HA H 4.25 0.05 1 418 49 49 CYS HB2 H 2.33 0.05 2 419 49 49 CYS HB3 H 3.31 0.05 2 420 49 49 CYS C C 176.84 0.20 1 421 49 49 CYS CA C 57.54 0.20 1 422 49 49 CYS CB C 39.95 0.20 1 423 49 49 CYS N N 122.34 0.33 1 424 50 50 THR H H 8.57 0.02 1 425 50 50 THR HA H 3.63 0.05 1 426 50 50 THR HB H 4.27 0.05 1 427 50 50 THR HG2 H 1.27 0.05 1 428 50 50 THR C C 176.75 0.20 1 429 50 50 THR CA C 65.00 0.20 1 430 50 50 THR CB C 66.64 0.20 1 431 50 50 THR CG2 C 22.18 0.20 1 432 50 50 THR N N 109.49 0.33 1 433 51 51 ALA H H 7.15 0.02 1 434 51 51 ALA HA H 4.39 0.05 1 435 51 51 ALA HB H 1.65 0.05 1 436 51 51 ALA C C 178.70 0.20 1 437 51 51 ALA CA C 53.98 0.20 1 438 51 51 ALA CB C 19.63 0.20 1 439 51 51 ALA N N 124.26 0.33 1 440 52 52 VAL H H 7.01 0.02 1 441 52 52 VAL HA H 4.69 0.05 1 442 52 52 VAL HB H 2.59 0.05 1 443 52 52 VAL HG1 H 0.94 0.05 1 444 52 52 VAL HG2 H 0.92 0.05 1 445 52 52 VAL C C 176.06 0.20 1 446 52 52 VAL CA C 59.81 0.20 1 447 52 52 VAL CB C 30.65 0.20 1 448 52 52 VAL CG1 C 21.14 0.20 1 449 52 52 VAL CG2 C 18.44 0.20 1 450 52 52 VAL N N 108.20 0.33 1 451 53 53 GLY H H 7.50 0.02 1 452 53 53 GLY HA2 H 3.88 0.05 2 453 53 53 GLY HA3 H 4.01 0.05 2 454 53 53 GLY C C 174.07 0.20 1 455 53 53 GLY CA C 46.22 0.20 1 456 53 53 GLY N N 106.92 0.33 1 457 54 54 ARG H H 7.69 0.02 1 458 54 54 ARG HA H 5.12 0.05 1 459 54 54 ARG HB2 H 1.51 0.05 2 460 54 54 ARG HB3 H 1.80 0.05 2 461 54 54 ARG HG2 H 1.43 0.05 1 462 54 54 ARG HG3 H 1.43 0.05 1 463 54 54 ARG HD2 H 3.41 0.05 1 464 54 54 ARG HD3 H 3.41 0.05 1 465 54 54 ARG HE H 9.22 0.05 1 466 54 54 ARG C C 174.22 0.20 1 467 54 54 ARG CA C 49.45 0.20 1 468 54 54 ARG CB C 28.06 0.20 1 469 54 54 ARG CG C 24.32 0.20 1 470 54 54 ARG CD C 39.27 0.20 1 471 54 54 ARG CZ C 159.05 0.20 1 472 54 54 ARG N N 113.66 0.33 1 473 54 54 ARG NE N 124.58 0.33 1 474 55 55 PRO HA H 4.09 0.05 1 475 55 55 PRO HB2 H 2.14 0.05 2 476 55 55 PRO HB3 H 2.28 0.05 2 477 55 55 PRO HG2 H 1.98 0.05 2 478 55 55 PRO HG3 H 2.03 0.05 2 479 55 55 PRO HD2 H 3.74 0.05 2 480 55 55 PRO HD3 H 3.81 0.05 2 481 55 55 PRO C C 177.98 0.20 1 482 55 55 PRO CA C 64.97 0.20 1 483 55 55 PRO CB C 31.07 0.20 1 484 55 55 PRO CG C 26.95 0.20 1 485 55 55 PRO CD C 49.95 0.20 1 486 56 56 ASP H H 9.55 0.02 1 487 56 56 ASP HA H 4.14 0.05 1 488 56 56 ASP HB2 H 2.50 0.05 2 489 56 56 ASP HB3 H 2.74 0.05 2 490 56 56 ASP C C 175.48 0.20 1 491 56 56 ASP CA C 54.62 0.20 1 492 56 56 ASP CB C 37.10 0.20 1 493 56 56 ASP CG C 181.70 0.20 1 494 56 56 ASP N N 116.72 0.33 1 495 57 57 CYS H H 7.41 0.02 1 496 57 57 CYS HA H 4.28 0.05 1 497 57 57 CYS HB2 H 3.02 0.05 2 498 57 57 CYS HB3 H 3.30 0.05 2 499 57 57 CYS C C 172.65 0.20 1 500 57 57 CYS CA C 56.90 0.20 1 501 57 57 CYS CB C 43.60 0.20 1 502 57 57 CYS N N 115.11 0.33 1 503 58 58 ASN H H 7.30 0.02 1 504 58 58 ASN HA H 4.70 0.05 1 505 58 58 ASN HB2 H 2.19 0.05 2 506 58 58 ASN HB3 H 3.28 0.05 2 507 58 58 ASN HD21 H 7.97 0.05 2 508 58 58 ASN HD22 H 6.71 0.05 2 509 58 58 ASN C C 177.50 0.20 1 510 58 58 ASN CA C 52.25 0.20 1 511 58 58 ASN CB C 37.68 0.20 1 512 58 58 ASN CG C 177.30 0.20 1 513 58 58 ASN N N 118.00 0.33 1 514 58 58 ASN ND2 N 113.34 0.33 1 515 59 59 VAL H H 8.06 0.02 1 516 59 59 VAL HA H 4.34 0.05 1 517 59 59 VAL HB H 1.91 0.05 1 518 59 59 VAL HG1 H 0.83 0.05 1 519 59 59 VAL HG2 H 0.78 0.05 1 520 59 59 VAL C C 171.02 0.20 1 521 59 59 VAL CA C 60.54 0.20 1 522 59 59 VAL CB C 35.50 0.20 1 523 59 59 VAL CG1 C 20.05 0.20 1 524 59 59 VAL CG2 C 20.05 0.20 1 525 59 59 VAL N N 119.28 0.33 1 526 60 60 LEU H H 7.65 0.02 1 527 60 60 LEU HA H 4.77 0.05 1 528 60 60 LEU HB2 H 1.28 0.05 2 529 60 60 LEU HB3 H 1.64 0.05 2 530 60 60 LEU HG H 1.70 0.05 1 531 60 60 LEU HD1 H 0.95 0.05 1 532 60 60 LEU HD2 H 0.89 0.05 1 533 60 60 LEU C C 176.60 0.20 1 534 60 60 LEU CA C 51.42 0.20 1 535 60 60 LEU CB C 43.54 0.20 1 536 60 60 LEU CG C 26.99 0.20 1 537 60 60 LEU CD1 C 23.78 0.20 1 538 60 60 LEU CD2 C 25.39 0.20 1 539 60 60 LEU N N 118.32 0.33 1 540 62 62 PHE HA H 5.29 0.05 1 541 62 62 PHE HB2 H 3.03 0.05 2 542 62 62 PHE HB3 H 3.21 0.05 2 543 62 62 PHE HD1 H 7.52 0.05 1 544 62 62 PHE HD2 H 7.52 0.05 1 545 62 62 PHE HE1 H 7.58 0.05 1 546 62 62 PHE HE2 H 7.58 0.05 1 547 62 62 PHE HZ H 7.87 0.05 1 548 62 62 PHE C C 174.91 0.20 1 549 62 62 PHE CA C 55.29 0.20 1 550 62 62 PHE CB C 39.80 0.20 1 551 63 63 PRO HA H 4.28 0.05 1 552 63 63 PRO HB2 H 1.74 0.05 2 553 63 63 PRO HB3 H 2.17 0.05 2 554 63 63 PRO HG2 H 1.80 0.05 2 555 63 63 PRO HG3 H 2.20 0.05 2 556 63 63 PRO HD2 H 2.95 0.05 2 557 63 63 PRO HD3 H 4.10 0.05 2 558 63 63 PRO C C 177.44 0.20 1 559 63 63 PRO CA C 63.03 0.20 1 560 63 63 PRO CB C 33.04 0.20 1 561 63 63 PRO CG C 27.52 0.20 1 562 63 63 PRO CD C 50.49 0.20 1 563 64 64 ASN H H 8.51 0.02 1 564 64 64 ASN HA H 4.76 0.05 1 565 64 64 ASN HB2 H 2.90 0.05 2 566 64 64 ASN HB3 H 3.10 0.05 2 567 64 64 ASN HD21 H 7.64 0.05 2 568 64 64 ASN HD22 H 6.90 0.05 2 569 64 64 ASN C C 176.92 0.20 1 570 64 64 ASN CA C 53.02 0.20 1 571 64 64 ASN CB C 39.50 0.20 1 572 64 64 ASN CG C 176.82 0.20 1 573 64 64 ASN N N 120.25 0.33 1 574 64 64 ASN ND2 N 111.74 0.33 1 575 65 65 ASN H H 8.41 0.02 1 576 65 65 ASN HA H 4.97 0.05 1 577 65 65 ASN HB2 H 2.80 0.05 2 578 65 65 ASN HB3 H 3.02 0.05 2 579 65 65 ASN HD21 H 7.57 0.05 2 580 65 65 ASN HD22 H 6.73 0.05 2 581 65 65 ASN C C 175.89 0.20 1 582 65 65 ASN CA C 53.30 0.20 1 583 65 65 ASN CB C 38.28 0.20 1 584 65 65 ASN CG C 178.04 0.20 1 585 65 65 ASN N N 115.59 0.33 1 586 65 65 ASN ND2 N 111.09 0.33 1 587 66 66 ILE H H 7.76 0.02 1 588 66 66 ILE HA H 4.75 0.05 1 589 66 66 ILE HB H 2.12 0.05 1 590 66 66 ILE HG12 H 0.65 0.05 2 591 66 66 ILE HG13 H 1.28 0.05 2 592 66 66 ILE HG2 H 0.78 0.05 1 593 66 66 ILE HD1 H 0.63 0.05 1 594 66 66 ILE C C 177.01 0.20 1 595 66 66 ILE CA C 60.60 0.20 1 596 66 66 ILE CB C 38.50 0.20 1 597 66 66 ILE CG1 C 26.45 0.20 1 598 66 66 ILE CG2 C 16.84 0.20 1 599 66 66 ILE CD1 C 13.64 0.20 1 600 66 66 ILE N N 111.58 0.33 1 601 67 67 GLY H H 8.70 0.02 1 602 67 67 GLY HA2 H 3.79 0.05 2 603 67 67 GLY HA3 H 3.85 0.05 2 604 67 67 GLY C C 176.42 0.20 1 605 67 67 GLY CA C 46.86 0.20 1 606 67 67 GLY N N 113.82 0.33 1 607 68 68 CYS H H 9.01 0.02 1 608 68 68 CYS HA H 4.39 0.05 1 609 68 68 CYS HB2 H 2.72 0.05 2 610 68 68 CYS HB3 H 3.19 0.05 2 611 68 68 CYS C C 173.48 0.20 1 612 68 68 CYS CA C 56.26 0.20 1 613 68 68 CYS CB C 41.94 0.20 1 614 68 68 CYS N N 119.61 0.33 1 615 69 69 PRO HA H 4.78 0.05 9 616 69 69 PRO HB2 H 2.00 0.05 9 617 69 69 PRO HB3 H 2.26 0.05 9 618 69 69 PRO HG2 H 1.50 0.05 9 619 69 69 PRO HG3 H 2.19 0.05 9 620 69 69 PRO HD2 H 3.80 0.05 9 621 69 69 PRO HD3 H 3.80 0.05 9 622 69 69 PRO C C 174.35 0.20 9 623 69 69 PRO CA C 61.75 0.20 9 624 69 69 PRO CB C 32.20 0.20 9 625 69 69 PRO CG C 25.92 0.20 9 626 69 69 PRO CD C 49.95 0.20 9 627 70 70 SER H H 8.26 0.02 9 628 70 70 SER HA H 4.36 0.05 9 629 70 70 SER HB2 H 3.80 0.05 9 630 70 70 SER HB3 H 3.80 0.05 9 631 70 70 SER C C 173.14 0.20 9 632 70 70 SER CA C 60.90 0.20 9 633 70 70 SER CB C 64.04 0.20 9 634 70 70 SER N N 111.90 0.33 9 635 71 71 CYS H H 7.70 0.02 1 636 71 71 CYS HA H 5.26 0.05 1 637 71 71 CYS HB2 H 2.94 0.05 2 638 71 71 CYS HB3 H 3.03 0.05 2 639 71 71 CYS C C 170.80 0.20 1 640 71 71 CYS CA C 53.35 0.20 1 641 71 71 CYS CB C 43.24 0.20 1 642 71 71 CYS N N 121.53 0.33 1 643 72 72 CYS H H 9.16 0.02 1 644 72 72 CYS HA H 5.14 0.05 1 645 72 72 CYS HB2 H 2.89 0.05 2 646 72 72 CYS HB3 H 3.18 0.05 2 647 72 72 CYS C C 172.78 0.20 1 648 72 72 CYS CA C 52.06 0.20 1 649 72 72 CYS CB C 41.94 0.20 1 650 72 72 CYS N N 117.04 0.33 1 651 73 73 PRO HA H 4.77 0.05 1 652 73 73 PRO HB2 H 1.84 0.05 2 653 73 73 PRO HB3 H 2.73 0.05 2 654 73 73 PRO HG2 H 2.32 0.05 2 655 73 73 PRO HG3 H 2.91 0.05 2 656 73 73 PRO HD2 H 3.61 0.05 2 657 73 73 PRO HD3 H 4.35 0.05 2 658 73 73 PRO C C 176.93 0.20 1 659 73 73 PRO CA C 62.73 0.20 1 660 73 73 PRO CB C 33.40 0.20 1 661 73 73 PRO CG C 28.05 0.20 1 662 73 73 PRO CD C 52.09 0.20 1 663 74 74 PHE H H 9.32 0.02 1 664 74 74 PHE HA H 4.21 0.05 1 665 74 74 PHE HB2 H 3.14 0.05 2 666 74 74 PHE HB3 H 3.40 0.05 2 667 74 74 PHE HD1 H 7.23 0.05 1 668 74 74 PHE HD2 H 7.23 0.05 1 669 74 74 PHE HE1 H 7.37 0.05 1 670 74 74 PHE HE2 H 7.37 0.05 1 671 74 74 PHE HZ H 7.32 0.05 1 672 74 74 PHE C C 176.47 0.20 1 673 74 74 PHE CA C 60.78 0.20 1 674 74 74 PHE CB C 38.98 0.20 1 675 74 74 PHE N N 127.47 0.33 1 676 75 75 GLU H H 9.27 0.02 1 677 75 75 GLU HA H 3.88 0.05 1 678 75 75 GLU HB2 H 1.89 0.05 2 679 75 75 GLU HB3 H 2.18 0.05 2 680 75 75 GLU HG2 H 2.33 0.05 2 681 75 75 GLU HG3 H 2.39 0.05 2 682 75 75 GLU C C 177.43 0.20 1 683 75 75 GLU CA C 58.51 0.20 1 684 75 75 GLU CB C 31.04 0.20 1 685 75 75 GLU CG C 37.13 0.20 1 686 75 75 GLU CD C 177.22 0.20 1 687 75 75 GLU N N 114.79 0.33 1 688 76 76 CYS H H 7.43 0.02 1 689 76 76 CYS HA H 4.42 0.05 1 690 76 76 CYS HB2 H 2.33 0.05 2 691 76 76 CYS HB3 H 2.91 0.05 2 692 76 76 CYS C C 170.80 0.20 1 693 76 76 CYS CA C 51.76 0.20 1 694 76 76 CYS CB C 37.14 0.20 1 695 76 76 CYS N N 118.00 0.33 1 696 77 77 SER H H 6.98 0.02 1 697 77 77 SER HA H 4.85 0.05 1 698 77 77 SER HB2 H 3.36 0.05 2 699 77 77 SER HB3 H 3.89 0.05 2 700 77 77 SER C C 176.93 0.20 1 701 77 77 SER CA C 53.66 0.20 1 702 77 77 SER CB C 64.62 0.20 1 703 77 77 SER N N 113.50 0.33 1 704 78 78 PRO HA H 4.53 0.05 1 705 78 78 PRO HB2 H 1.99 0.05 2 706 78 78 PRO HB3 H 2.28 0.05 2 707 78 78 PRO HG2 H 1.70 0.05 1 708 78 78 PRO HG3 H 1.70 0.05 1 709 78 78 PRO HD2 H 3.71 0.05 2 710 78 78 PRO HD3 H 3.80 0.05 2 711 78 78 PRO C C 175.64 0.20 1 712 78 78 PRO CA C 63.70 0.20 1 713 78 78 PRO CB C 31.40 0.20 1 714 78 78 PRO CG C 26.57 0.20 1 715 78 78 PRO CD C 50.34 0.20 1 716 79 79 ASP H H 7.90 0.02 1 717 79 79 ASP HA H 4.63 0.05 1 718 79 79 ASP HB2 H 2.46 0.05 2 719 79 79 ASP HB3 H 2.74 0.05 2 720 79 79 ASP C C 175.90 0.20 1 721 79 79 ASP CA C 53.06 0.20 1 722 79 79 ASP CB C 40.60 0.20 1 723 79 79 ASP CG C 179.85 0.20 1 724 79 79 ASP N N 117.04 0.33 1 725 80 80 ASN H H 7.38 0.02 1 726 80 80 ASN HA H 4.65 0.05 1 727 80 80 ASN HB2 H 2.78 0.05 1 728 80 80 ASN HB3 H 2.78 0.05 1 729 80 80 ASN HD21 H 7.56 0.05 2 730 80 80 ASN HD22 H 6.93 0.05 2 731 80 80 ASN C C 173.51 0.20 1 732 80 80 ASN CA C 51.57 0.20 1 733 80 80 ASN CB C 38.11 0.20 1 734 80 80 ASN N N 122.18 0.33 1 735 80 80 ASN ND2 N 112.06 0.33 1 736 81 81 PRO HA H 4.41 0.05 1 737 81 81 PRO HB2 H 1.93 0.05 2 738 81 81 PRO HB3 H 2.28 0.05 2 739 81 81 PRO HG2 H 1.98 0.05 2 740 81 81 PRO HG3 H 2.04 0.05 2 741 81 81 PRO HD2 H 3.68 0.05 2 742 81 81 PRO HD3 H 3.85 0.05 2 743 81 81 PRO C C 176.67 0.20 1 744 81 81 PRO CA C 62.90 0.20 1 745 81 81 PRO CB C 32.30 0.20 1 746 81 81 PRO CG C 27.03 0.20 1 747 81 81 PRO CD C 50.89 0.20 1 748 82 82 MET H H 8.41 0.02 1 749 82 82 MET HA H 4.28 0.05 1 750 82 82 MET HB2 H 1.88 0.05 2 751 82 82 MET HB3 H 2.00 0.05 2 752 82 82 MET CA C 55.30 0.20 1 753 82 82 MET N N 123.14 0.33 1 754 83 83 PHE HA H 4.34 0.05 1 755 83 83 PHE HB2 H 2.71 0.05 2 756 83 83 PHE HB3 H 2.74 0.05 2 757 83 83 PHE C C 176.38 0.20 1 758 83 83 PHE CA C 56.28 0.20 1 759 83 83 PHE CB C 39.23 0.20 1 760 85 85 PRO HA H 4.45 0.05 9 761 85 85 PRO HB2 H 1.95 0.05 9 762 85 85 PRO HB3 H 2.27 0.05 9 763 85 85 PRO HG2 H 1.92 0.05 9 764 85 85 PRO HG3 H 1.92 0.05 9 765 85 85 PRO HD2 H 3.70 0.05 9 766 85 85 PRO HD3 H 3.80 0.05 9 767 85 85 PRO C C 175.46 0.20 9 768 85 85 PRO CA C 62.82 0.20 9 769 85 85 PRO CB C 32.10 0.20 9 770 85 85 PRO CG C 24.85 0.20 9 771 85 85 PRO CD C 50.27 0.20 9 772 86 86 SER H H 8.02 0.02 9 773 86 86 SER HA H 4.53 0.05 9 774 86 86 SER HB2 H 3.68 0.05 9 775 86 86 SER HB3 H 3.68 0.05 9 776 86 86 SER CA C 55.28 0.20 9 777 86 86 SER N N 115.42 0.33 9 778 87 87 PRO HA H 4.40 0.05 9 779 87 87 PRO HB2 H 1.97 0.05 9 780 87 87 PRO HB3 H 2.31 0.05 9 781 87 87 PRO HG2 H 2.06 0.05 9 782 87 87 PRO HG3 H 2.06 0.05 9 783 87 87 PRO HD2 H 3.67 0.05 9 784 87 87 PRO HD3 H 3.67 0.05 9 785 87 87 PRO C C 176.84 0.20 9 786 87 87 PRO CA C 65.00 0.20 9 787 87 87 PRO CB C 31.74 0.20 9 788 87 87 PRO CG C 27.26 0.20 9 789 87 87 PRO CD C 50.96 0.20 9 790 88 88 ASP H H 7.86 0.02 1 791 88 88 ASP HA H 4.58 0.05 1 792 88 88 ASP HB2 H 2.63 0.05 2 793 88 88 ASP HB3 H 2.93 0.05 2 794 88 88 ASP C C 176.85 0.20 1 795 88 88 ASP CA C 53.88 0.20 1 796 88 88 ASP CB C 40.36 0.20 1 797 88 88 ASP CG C 180.56 0.20 1 798 88 88 ASP N N 115.11 0.33 1 799 89 89 GLY H H 8.22 0.02 1 800 89 89 GLY HA2 H 3.71 0.05 2 801 89 89 GLY HA3 H 4.20 0.05 2 802 89 89 GLY C C 174.34 0.20 1 803 89 89 GLY CA C 45.06 0.20 1 804 89 89 GLY N N 108.69 0.33 1 805 90 90 SER H H 8.10 0.02 1 806 90 90 SER HA H 4.63 0.05 1 807 90 90 SER HB2 H 3.88 0.05 1 808 90 90 SER HB3 H 3.88 0.05 1 809 90 90 SER C C 176.43 0.20 1 810 90 90 SER CA C 57.67 0.20 1 811 90 90 SER CB C 62.22 0.20 1 812 90 90 SER N N 118.51 0.33 1 813 92 92 PRO HA H 4.43 0.05 1 814 92 92 PRO HB2 H 1.91 0.05 2 815 92 92 PRO HB3 H 2.23 0.05 2 816 92 92 PRO HG2 H 1.98 0.05 1 817 92 92 PRO HG3 H 1.98 0.05 1 818 92 92 PRO HD2 H 3.69 0.05 1 819 92 92 PRO HD3 H 3.69 0.05 1 820 92 92 PRO C C 176.41 0.20 1 821 92 92 PRO CA C 63.40 0.20 1 822 92 92 PRO CB C 32.18 0.20 1 823 92 92 PRO CG C 26.86 0.20 1 824 92 92 PRO CD C 50.65 0.20 1 825 93 93 ASN H H 8.24 0.02 1 826 93 93 ASN HA H 4.64 0.05 1 827 93 93 ASN HB2 H 2.72 0.05 1 828 93 93 ASN HB3 H 2.72 0.05 1 829 93 93 ASN HD21 H 7.42 0.05 2 830 93 93 ASN HD22 H 6.98 0.05 2 831 93 93 ASN C C 176.73 0.20 1 832 93 93 ASN CA C 54.01 0.20 1 833 93 93 ASN CB C 40.93 0.20 1 834 93 93 ASN CG C 176.42 0.20 1 835 93 93 ASN N N 121.53 0.33 1 836 93 93 ASN ND2 N 112.06 0.33 1 837 94 94 CYS H H 8.32 0.02 1 838 94 94 CYS HA H 4.75 0.05 1 839 94 94 CYS HB2 H 3.00 0.05 2 840 94 94 CYS HB3 H 3.26 0.05 2 841 94 94 CYS C C 173.92 0.20 1 842 94 94 CYS CA C 54.14 0.20 1 843 94 94 CYS CB C 41.02 0.20 1 844 94 94 CYS N N 118.82 0.33 1 845 95 95 SER H H 8.43 0.02 1 846 95 95 SER HA H 4.76 0.05 1 847 95 95 SER HB2 H 3.78 0.05 2 848 95 95 SER HB3 H 3.88 0.05 2 849 95 95 SER CA C 56.26 0.20 1 850 95 95 SER CB C 63.24 0.20 1 851 95 95 SER N N 118.32 0.33 1 852 96 96 PRO HA H 4.43 0.05 1 853 96 96 PRO HB2 H 1.90 0.05 2 854 96 96 PRO HB3 H 2.24 0.05 2 855 96 96 PRO C C 177.06 0.20 1 856 96 96 PRO CA C 63.58 0.20 1 857 96 96 PRO CB C 32.24 0.20 1 858 96 96 PRO CG C 27.06 0.20 1 859 96 96 PRO CD C 50.65 0.20 1 860 97 97 THR H H 8.18 0.02 1 861 97 97 THR HA H 4.50 0.05 1 862 97 97 THR HB H 4.13 0.05 1 863 97 97 THR C C 174.27 0.20 1 864 97 97 THR CA C 62.40 0.20 1 865 97 97 THR CB C 69.28 0.20 1 866 97 97 THR N N 114.15 0.33 1 867 98 98 MET H H 8.27 0.02 1 868 98 98 MET HA H 4.36 0.05 1 869 98 98 MET HB2 H 1.95 0.05 1 870 98 98 MET HB3 H 1.95 0.05 1 871 98 98 MET HG2 H 2.47 0.05 1 872 98 98 MET HG3 H 2.47 0.05 1 873 98 98 MET C C 174.26 0.20 1 874 98 98 MET CA C 55.27 0.20 1 875 98 98 MET CB C 32.98 0.20 1 876 98 98 MET CG C 31.62 0.20 1 877 98 98 MET N N 122.50 0.33 1 878 99 99 LEU H H 7.88 0.02 1 879 99 99 LEU HA H 4.76 0.05 1 880 99 99 LEU HB2 H 1.68 0.05 1 881 99 99 LEU HB3 H 1.68 0.05 1 882 99 99 LEU HG H 1.68 0.05 1 883 99 99 LEU HD1 H 1.06 0.05 1 884 99 99 LEU HD2 H 0.93 0.05 1 885 99 99 LEU CA C 52.33 0.20 1 886 99 99 LEU CB C 41.20 0.20 1 887 99 99 LEU CG C 26.35 0.20 1 888 99 99 LEU CD1 C 23.32 0.20 1 889 99 99 LEU CD2 C 25.09 0.20 1 890 99 99 LEU N N 122.18 0.33 1 891 100 100 PRO HA H 4.41 0.05 9 892 100 100 PRO HB2 H 1.86 0.05 9 893 100 100 PRO HB3 H 2.22 0.05 9 894 100 100 PRO HG2 H 1.98 0.05 9 895 100 100 PRO HG3 H 1.98 0.05 9 896 100 100 PRO HD2 H 3.66 0.05 9 897 100 100 PRO HD3 H 3.78 0.05 9 898 100 100 PRO C C 176.00 0.20 9 899 100 100 PRO CA C 62.76 0.20 9 900 100 100 PRO CB C 32.11 0.20 9 901 100 100 PRO CG C 27.04 0.20 9 902 100 100 PRO CD C 50.49 0.20 9 903 101 101 SER H H 8.35 0.02 9 904 101 101 SER HA H 4.68 0.05 9 905 101 101 SER HB2 H 3.78 0.05 9 906 101 101 SER HB3 H 3.78 0.05 9 907 101 101 SER C C 173.42 0.20 9 908 101 101 SER CA C 55.95 0.20 9 909 101 101 SER CB C 63.93 0.20 9 910 101 101 SER N N 116.72 0.33 9 911 102 102 PRO HA H 4.16 0.05 9 912 102 102 PRO HB2 H 2.08 0.05 9 913 102 102 PRO HB3 H 2.36 0.05 9 914 102 102 PRO HG2 H 1.91 0.05 9 915 102 102 PRO HG3 H 1.91 0.05 9 916 102 102 PRO HD2 H 3.53 0.05 9 917 102 102 PRO HD3 H 3.53 0.05 9 918 102 102 PRO C C 177.18 0.20 9 919 102 102 PRO CA C 62.77 0.20 9 920 102 102 PRO CB C 34.14 0.20 9 921 102 102 PRO CG C 24.85 0.20 9 922 102 102 PRO CD C 49.47 0.20 9 923 103 103 SER H H 8.34 0.02 9 924 103 103 SER HA H 4.71 0.05 9 925 103 103 SER HB2 H 3.80 0.05 9 926 103 103 SER HB3 H 3.87 0.05 9 927 103 103 SER CA C 58.52 0.20 9 928 103 103 SER N N 117.04 0.33 9 929 104 104 PRO HA H 4.77 0.05 9 930 104 104 PRO HB2 H 1.99 0.05 9 931 104 104 PRO HB3 H 2.25 0.05 9 932 104 104 PRO HG2 H 1.95 0.05 9 933 104 104 PRO HG3 H 1.95 0.05 9 934 104 104 PRO HD2 H 3.69 0.05 9 935 104 104 PRO HD3 H 3.69 0.05 9 936 104 104 PRO C C 176.93 0.20 9 937 104 104 PRO CA C 63.55 0.20 9 938 104 104 PRO CB C 32.20 0.20 9 939 104 104 PRO CG C 27.03 0.20 9 940 104 104 PRO CD C 50.49 0.20 9 941 105 105 SER H H 8.43 0.02 9 942 105 105 SER HA H 4.43 0.05 9 943 105 105 SER HB2 H 3.87 0.05 9 944 105 105 SER HB3 H 3.87 0.05 9 945 105 105 SER C C 174.26 0.20 9 946 105 105 SER CA C 58.21 0.20 9 947 105 105 SER CB C 63.24 0.20 9 948 105 105 SER N N 115.43 0.33 9 949 106 106 ALA H H 8.27 0.02 1 950 106 106 ALA HA H 4.16 0.05 1 951 106 106 ALA HB H 1.38 0.05 1 952 106 106 ALA C C 173.63 0.20 1 953 106 106 ALA CA C 52.38 0.20 1 954 106 106 ALA CB C 19.80 0.20 1 955 106 106 ALA N N 126.03 0.33 1 956 107 107 VAL H H 8.09 0.02 1 957 107 107 VAL HA H 4.10 0.05 1 958 107 107 VAL HB H 2.06 0.05 1 959 107 107 VAL HG1 H 0.93 0.05 1 960 107 107 VAL HG2 H 0.88 0.05 1 961 107 107 VAL C C 176.35 0.20 1 962 107 107 VAL CA C 62.06 0.20 1 963 107 107 VAL CB C 32.90 0.20 1 964 107 107 VAL CG1 C 20.35 0.20 1 965 107 107 VAL CG2 C 20.35 0.20 1 966 107 107 VAL N N 119.28 0.33 1 967 108 108 THR H H 8.27 0.02 1 968 108 108 THR HA H 4.33 0.05 1 969 108 108 THR HB H 4.11 0.05 1 970 108 108 THR HG2 H 1.18 0.05 1 971 108 108 THR C C 174.07 0.20 1 972 108 108 THR CA C 61.75 0.20 1 973 108 108 THR CB C 69.65 0.20 1 974 108 108 THR N N 118.96 0.33 1 975 109 109 VAL H H 8.19 0.02 1 976 109 109 VAL HA H 4.43 0.05 1 977 109 109 VAL HB H 2.09 0.05 1 978 109 109 VAL HG1 H 0.91 0.05 1 979 109 109 VAL HG2 H 0.91 0.05 1 980 109 109 VAL CA C 59.80 0.20 1 981 109 109 VAL N N 124.42 0.33 1 982 110 110 PRO HA H 4.42 0.05 1 983 110 110 PRO HB2 H 2.00 0.05 2 984 110 110 PRO HB3 H 2.46 0.05 2 985 110 110 PRO HG2 H 1.89 0.05 1 986 110 110 PRO HG3 H 1.89 0.05 1 987 110 110 PRO HD2 H 3.50 0.05 1 988 110 110 PRO HD3 H 3.50 0.05 1 989 110 110 PRO C C 175.45 0.20 1 990 110 110 PRO CA C 62.73 0.20 1 991 110 110 PRO CB C 33.46 0.20 1 992 110 110 PRO CG C 25.43 0.20 1 993 110 110 PRO CD C 50.34 0.20 1 994 111 111 LEU H H 9.35 0.02 1 995 111 111 LEU HA H 4.42 0.05 1 996 111 111 LEU HB2 H 1.65 0.05 2 997 111 111 LEU HB3 H 1.78 0.05 2 998 111 111 LEU HD1 H 1.02 0.05 1 999 111 111 LEU HD2 H 0.94 0.05 1 1000 111 111 LEU C C 176.95 0.20 1 1001 111 111 LEU CA C 55.90 0.20 1 1002 111 111 LEU CB C 42.27 0.20 1 1003 111 111 LEU CG C 26.92 0.20 1 1004 111 111 LEU CD1 C 24.58 0.20 1 1005 111 111 LEU CD2 C 23.61 0.20 1 1006 111 111 LEU N N 127.64 0.33 1 1007 112 112 THR H H 7.64 0.02 1 1008 112 112 THR HA H 4.13 0.05 1 1009 112 112 THR CA C 62.75 0.20 1 1010 112 112 THR N N 119.28 0.33 1 stop_ save_