data_4579 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 15N and 13C resonance assignments of the EEA1 FYVE domain. ; _BMRB_accession_number 4579 _BMRB_flat_file_name bmr4579.str _Entry_type original _Submission_date 2000-01-28 _Accession_date 2000-02-02 _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 Kutateladze Tatiana G. . 2 Overduin Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 366 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-19 original author . stop_ _Original_release_date 2000-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence-specific 1H, 15N and 13C resonance assignments of the EEA1 FYVE domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kutateladze Tatiana G. . 2 Overduin Michael . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 17 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 89 _Page_last 90 _Year 2000 _Details . loop_ _Keyword 'resonance assignment' FYVE EEA1 stop_ save_ ################################## # Molecular system description # ################################## save_FYVE _Saveframe_category molecular_system _Mol_system_name 'FYVE domain of EEA1' _Abbreviation_common FYVE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FYVE $EEA1 'Zinc 1' $entity_ZN 'Zinc 2' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EEA1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Early Endosome autoantigen 1' _Abbreviation_common EEA1 _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; AVQELGRENQSLQIKHTQAL NRKWAEDNEVQNCMACGKGF SVTVRRHHCRQCGNIFCAEC SAKNALTPSSKKPVRVCDAC FNDLQG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1325 ALA 2 1326 VAL 3 1327 GLN 4 1328 GLU 5 1329 LEU 6 1330 GLY 7 1331 ARG 8 1332 GLU 9 1333 ASN 10 1334 GLN 11 1335 SER 12 1336 LEU 13 1337 GLN 14 1338 ILE 15 1339 LYS 16 1340 HIS 17 1341 THR 18 1342 GLN 19 1343 ALA 20 1344 LEU 21 1345 ASN 22 1346 ARG 23 1347 LYS 24 1348 TRP 25 1349 ALA 26 1350 GLU 27 1351 ASP 28 1352 ASN 29 1353 GLU 30 1354 VAL 31 1355 GLN 32 1356 ASN 33 1357 CYS 34 1358 MET 35 1359 ALA 36 1360 CYS 37 1361 GLY 38 1362 LYS 39 1363 GLY 40 1364 PHE 41 1365 SER 42 1366 VAL 43 1367 THR 44 1368 VAL 45 1369 ARG 46 1370 ARG 47 1371 HIS 48 1372 HIS 49 1373 CYS 50 1374 ARG 51 1375 GLN 52 1376 CYS 53 1377 GLY 54 1378 ASN 55 1379 ILE 56 1380 PHE 57 1381 CYS 58 1382 ALA 59 1383 GLU 60 1384 CYS 61 1385 SER 62 1386 ALA 63 1387 LYS 64 1388 ASN 65 1389 ALA 66 1390 LEU 67 1391 THR 68 1392 PRO 69 1393 SER 70 1394 SER 71 1395 LYS 72 1396 LYS 73 1397 PRO 74 1398 VAL 75 1399 ARG 76 1400 VAL 77 1401 CYS 78 1402 ASP 79 1403 ALA 80 1404 CYS 81 1405 PHE 82 1406 ASN 83 1407 ASP 84 1408 LEU 85 1409 GLN 86 1410 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-29 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 1HYI "Solution Structure Of The Eea1 Fyve Domain Complexed With Inositol 1,3-Bisphosphate" 75.58 65 100.00 100.00 6.30e-40 PDB 1HYJ "Solution Structure Of The Eea1 Fyve Domain" 75.58 65 100.00 100.00 6.30e-40 PDB 1JOC "Eea1 Homodimer Of C-Terminal Fyve Domain Bound To Inositol 1,3-Diphosphate" 100.00 125 100.00 100.00 4.16e-56 EMBL CAA55632 "endosomal protein [Homo sapiens]" 100.00 1411 100.00 100.00 9.09e-56 GB AAA79121 "endosome-associated protein [Homo sapiens]" 100.00 1410 100.00 100.00 9.35e-56 GB AAI56546 "Early endosome antigen 1, partial [synthetic construct]" 100.00 1411 100.00 100.00 9.09e-56 GB AAI72504 "Early endosome antigen 1 [synthetic construct]" 100.00 1411 100.00 100.00 9.09e-56 GB EAW97471 "early endosome antigen 1, 162kD, isoform CRA_a [Homo sapiens]" 100.00 1411 100.00 100.00 9.09e-56 GB EDM16847 "early endosome antigen 1 (predicted) [Rattus norvegicus]" 100.00 1411 97.67 98.84 3.24e-53 REF NP_001101556 "early endosome antigen 1 [Rattus norvegicus]" 100.00 1411 97.67 98.84 3.24e-53 REF NP_003557 "early endosome antigen 1 [Homo sapiens]" 100.00 1411 100.00 100.00 9.09e-56 REF XP_001104577 "PREDICTED: early endosome antigen 1 [Macaca mulatta]" 100.00 1411 100.00 100.00 9.46e-56 REF XP_001510589 "PREDICTED: early endosome antigen 1 [Ornithorhynchus anatinus]" 100.00 1691 98.84 98.84 1.66e-53 REF XP_001926390 "PREDICTED: early endosome antigen 1 isoform X2 [Sus scrofa]" 100.00 1410 98.84 100.00 2.68e-55 SP Q15075 "RecName: Full=Early endosome antigen 1; AltName: Full=Endosome-associated protein p162; AltName: Full=Zinc finger FYVE domain-c" 100.00 1411 100.00 100.00 9.09e-56 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EEA1 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 $EEA1 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $EEA1 1.0 mM 0.5 2.0 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $EEA1 1.0 mM 0.2 2.0 [U-15N] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $EEA1 1.0 mM 0.2 2.0 '[U-15N; U-13C]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label . save_ save_3D_1H-15N_DIPSI-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N DIPSI-HSQC' _Sample_label . save_ save_3D_1H-13C_HCCH_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HCCH TOCSY' _Sample_label . save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_2D_HBCBCGCDHD_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD TOCSY' _Sample_label . save_ save_2D_HBCBCGCDCEHE_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE TOCSY' _Sample_label . save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HCC_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC TOCSY' _Sample_label . save_ save_3D_CCC_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC TOCSY' _Sample_label . save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label . save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N DIPSI-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 6.8 0.1 n/a temperature 298 1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O H 1 proton ppm 4.74 internal direct spherical internal parallel . $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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 $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name FYVE _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 . 1 ALA H H 8.49 0.05 1 2 . 1 ALA HA H 4.38 0.05 1 3 . 1 ALA HB H 1.38 0.05 1 4 . 1 ALA C C 177.87 0.1 1 5 . 1 ALA CA C 52.71 0.1 1 6 . 1 ALA CB C 19.28 0.1 1 7 . 1 ALA N N 126.23 0.1 1 8 . 2 VAL H H 8.11 0.05 1 9 . 2 VAL HA H 4.04 0.05 1 10 . 2 VAL HB H 2.03 0.05 1 11 . 2 VAL HG1 H 0.91 0.05 1 12 . 2 VAL HG2 H 0.91 0.05 1 13 . 2 VAL C C 176.29 0.1 1 14 . 2 VAL CA C 62.58 0.1 1 15 . 2 VAL CB C 32.73 0.1 1 16 . 2 VAL CG1 C 21.00 0.1 1 17 . 2 VAL CG2 C 21.00 0.1 1 18 . 2 VAL N N 119.18 0.1 1 19 . 3 GLN H H 8.36 0.05 1 20 . 3 GLN HA H 4.32 0.05 1 21 . 3 GLN HB2 H 1.96 0.05 2 22 . 3 GLN HB3 H 2.04 0.05 2 23 . 3 GLN HG2 H 2.33 0.05 1 24 . 3 GLN HG3 H 2.33 0.05 1 25 . 3 GLN HE21 H 6.84 0.05 2 26 . 3 GLN HE22 H 7.51 0.05 2 27 . 3 GLN C C 175.82 0.1 1 28 . 3 GLN CA C 55.94 0.1 1 29 . 3 GLN CB C 29.67 0.1 1 30 . 3 GLN CG C 33.90 0.1 1 31 . 3 GLN CD C 180.42 0.1 1 32 . 3 GLN N N 123.73 0.1 1 33 . 3 GLN NE2 N 112.28 0.1 1 34 . 4 GLU H H 8.40 0.05 1 35 . 4 GLU HA H 4.27 0.05 1 36 . 4 GLU HB2 H 1.91 0.05 2 37 . 4 GLU HB3 H 2.01 0.05 2 38 . 4 GLU HG2 H 2.22 0.05 1 39 . 4 GLU HG3 H 2.22 0.05 1 40 . 4 GLU C C 176.42 0.1 1 41 . 4 GLU CA C 56.27 0.1 1 42 . 4 GLU CB C 29.91 0.1 1 43 . 4 GLU CG C 36.24 0.1 1 44 . 4 GLU N N 122.60 0.1 1 45 . 5 LEU H H 8.29 0.05 1 46 . 5 LEU HA H 4.33 0.05 1 47 . 5 LEU HB2 H 1.65 0.05 1 48 . 5 LEU HB3 H 1.65 0.05 1 49 . 5 LEU HG H 1.57 0.05 1 50 . 5 LEU HD1 H 0.85 0.05 2 51 . 5 LEU HD2 H 0.90 0.05 2 52 . 5 LEU C C 178.05 0.1 1 53 . 5 LEU CA C 55.57 0.1 1 54 . 5 LEU CB C 42.41 0.1 1 55 . 5 LEU CG C 27.00 0.1 1 56 . 5 LEU CD1 C 23.49 0.1 2 57 . 5 LEU CD2 C 25.00 0.1 2 58 . 5 LEU N N 123.36 0.1 1 59 . 6 GLY H H 8.51 0.05 1 60 . 6 GLY HA2 H 3.91 0.05 2 61 . 6 GLY HA3 H 3.99 0.05 2 62 . 6 GLY C C 174.47 0.1 1 63 . 6 GLY CA C 45.55 0.1 1 64 . 6 GLY N N 109.59 0.1 1 65 . 7 ARG H H 8.12 0.05 1 66 . 7 ARG HA H 4.32 0.05 1 67 . 7 ARG HB2 H 1.74 0.05 2 68 . 7 ARG HB3 H 1.86 0.05 2 69 . 7 ARG HG2 H 1.60 0.05 1 70 . 7 ARG HG3 H 1.60 0.05 1 71 . 7 ARG HD2 H 3.17 0.05 1 72 . 7 ARG HD3 H 3.17 0.05 1 73 . 7 ARG C C 176.70 0.1 1 74 . 7 ARG CA C 56.31 0.1 1 75 . 7 ARG CB C 30.80 0.1 1 76 . 7 ARG CG C 27.38 0.1 1 77 . 7 ARG CD C 43.35 0.1 1 78 . 7 ARG N N 120.13 0.1 1 79 . 8 GLU H H 8.65 0.05 1 80 . 8 GLU HA H 4.24 0.05 1 81 . 8 GLU HB2 H 1.94 0.05 2 82 . 8 GLU HB3 H 2.03 0.05 2 83 . 8 GLU HG2 H 2.24 0.05 1 84 . 8 GLU HG3 H 2.24 0.05 1 85 . 8 GLU C C 176.52 0.1 1 86 . 8 GLU CA C 57.09 0.1 1 87 . 8 GLU CB C 29.95 0.1 1 88 . 8 GLU CG C 36.28 0.1 1 89 . 8 GLU N N 121.35 0.1 1 90 . 9 ASN H H 8.42 0.05 1 91 . 9 ASN HA H 4.64 0.05 1 92 . 9 ASN HB2 H 2.76 0.05 2 93 . 9 ASN HB3 H 2.84 0.05 2 94 . 9 ASN HD21 H 6.93 0.05 2 95 . 9 ASN HD22 H 7.62 0.05 2 96 . 9 ASN C C 175.57 0.1 1 97 . 9 ASN CA C 53.57 0.1 1 98 . 9 ASN CB C 38.78 0.1 1 99 . 9 ASN CG C 176.97 0.1 1 100 . 9 ASN N N 119.02 0.1 1 101 . 9 ASN ND2 N 112.90 0.1 1 102 . 10 GLN H H 8.36 0.05 1 103 . 10 GLN HA H 4.29 0.05 1 104 . 10 GLN HB2 H 1.98 0.05 2 105 . 10 GLN HB3 H 2.13 0.05 2 106 . 10 GLN HG2 H 2.36 0.05 1 107 . 10 GLN HG3 H 2.36 0.05 1 108 . 10 GLN HE21 H 6.84 0.05 2 109 . 10 GLN HE22 H 7.49 0.05 2 110 . 10 GLN C C 176.35 0.1 1 111 . 10 GLN CA C 56.52 0.1 1 112 . 10 GLN CB C 29.32 0.1 1 113 . 10 GLN CG C 33.90 0.1 1 114 . 10 GLN CD C 180.35 0.1 1 115 . 10 GLN N N 120.75 0.1 1 116 . 10 GLN NE2 N 112.29 0.1 1 117 . 11 SER H H 8.31 0.05 1 118 . 11 SER HA H 4.38 0.05 1 119 . 11 SER HB2 H 3.88 0.05 1 120 . 11 SER HB3 H 3.88 0.05 1 121 . 11 SER C C 174.79 0.1 1 122 . 11 SER CA C 58.91 0.1 1 123 . 11 SER CB C 63.53 0.1 1 124 . 11 SER N N 116.16 0.1 1 125 . 12 LEU H H 8.11 0.05 1 126 . 12 LEU HA H 4.29 0.05 1 127 . 12 LEU HB2 H 1.63 0.05 1 128 . 12 LEU HB3 H 1.63 0.05 1 129 . 12 LEU HG H 1.57 0.05 1 130 . 12 LEU HD1 H 0.84 0.05 2 131 . 12 LEU HD2 H 0.90 0.05 2 132 . 12 LEU C C 177.42 0.1 1 133 . 12 LEU CA C 55.58 0.1 1 134 . 12 LEU CB C 42.25 0.1 1 135 . 12 LEU CG C 27.05 0.1 1 136 . 12 LEU CD1 C 23.54 0.1 2 137 . 12 LEU CD2 C 25.00 0.1 2 138 . 12 LEU N N 123.18 0.1 1 139 . 13 GLN H H 8.20 0.05 1 140 . 13 GLN HA H 4.28 0.05 1 141 . 13 GLN HB2 H 1.96 0.05 2 142 . 13 GLN HB3 H 2.04 0.05 2 143 . 13 GLN HG2 H 2.33 0.05 1 144 . 13 GLN HG3 H 2.33 0.05 1 145 . 13 GLN HE21 H 6.83 0.05 2 146 . 13 GLN C C 176.14 0.1 1 147 . 13 GLN CA C 56.03 0.1 1 148 . 13 GLN CB C 29.22 0.1 1 149 . 13 GLN CG C 33.85 0.1 1 150 . 13 GLN CD C 180.36 0.1 1 151 . 13 GLN N N 120.43 0.1 1 152 . 13 GLN NE2 N 111.70 0.1 1 153 . 14 ILE H H 8.02 0.05 1 154 . 14 ILE HA H 4.05 0.05 1 155 . 14 ILE HB H 1.80 0.05 1 156 . 14 ILE HG12 H 1.14 0.05 2 157 . 14 ILE HG13 H 1.42 0.05 2 158 . 14 ILE HG2 H 0.80 0.05 1 159 . 14 ILE HD1 H 0.80 0.05 1 160 . 14 ILE C C 176.27 0.1 1 161 . 14 ILE CA C 61.46 0.1 1 162 . 14 ILE CB C 38.51 0.1 1 163 . 14 ILE CG1 C 27.70 0.1 1 164 . 14 ILE CG2 C 17.51 0.1 1 165 . 14 ILE CD1 C 12.92 0.1 1 166 . 14 ILE N N 121.79 0.1 1 167 . 15 LYS H H 8.26 0.05 1 168 . 15 LYS HA H 4.26 0.05 1 169 . 15 LYS HB2 H 1.63 0.05 2 170 . 15 LYS HB3 H 1.70 0.05 2 171 . 15 LYS HG2 H 1.36 0.05 1 172 . 15 LYS HG3 H 1.36 0.05 1 173 . 15 LYS HD2 H 1.63 0.05 1 174 . 15 LYS HD3 H 1.63 0.05 1 175 . 15 LYS HE2 H 2.95 0.05 1 176 . 15 LYS HE3 H 2.95 0.05 1 177 . 15 LYS C C 176.14 0.1 1 178 . 15 LYS CA C 56.26 0.1 1 179 . 15 LYS CB C 32.83 0.1 1 180 . 15 LYS N N 124.69 0.1 1 181 . 16 HIS H H 8.19 0.05 1 182 . 16 HIS HA H 4.69 0.05 1 183 . 16 HIS HB2 H 3.11 0.05 2 184 . 16 HIS HB3 H 3.18 0.05 2 185 . 16 HIS HD2 H 7.02 0.05 1 186 . 16 HIS HE1 H 7.87 0.05 1 187 . 16 HIS C C 175.49 0.1 1 188 . 16 HIS CA C 56.25 0.1 1 189 . 16 HIS CB C 30.31 0.1 1 190 . 16 HIS CD2 C 119.77 0.1 1 191 . 16 HIS CE1 C 138.11 0.1 1 192 . 16 HIS N N 121.98 0.1 1 193 . 17 THR H H 8.12 0.05 1 194 . 17 THR HA H 4.28 0.05 1 195 . 17 THR HB H 4.20 0.05 1 196 . 17 THR HG2 H 1.16 0.05 1 197 . 17 THR C C 174.65 0.1 1 198 . 17 THR CA C 62.40 0.1 1 199 . 17 THR CB C 69.66 0.1 1 200 . 17 THR CG2 C 21.75 0.1 1 201 . 17 THR N N 115.29 0.1 1 202 . 18 GLN H H 8.40 0.05 1 203 . 18 GLN HA H 4.27 0.05 1 204 . 18 GLN HB2 H 1.98 0.05 2 205 . 18 GLN HB3 H 2.08 0.05 2 206 . 18 GLN HG2 H 2.36 0.05 1 207 . 18 GLN HG3 H 2.36 0.05 1 208 . 18 GLN HE21 H 6.85 0.05 2 209 . 18 GLN HE22 H 7.53 0.05 2 210 . 18 GLN C C 175.88 0.1 1 211 . 18 GLN CA C 56.21 0.1 1 212 . 18 GLN CB C 29.43 0.1 1 213 . 18 GLN CG C 33.88 0.1 1 214 . 18 GLN CD C 180.66 0.1 1 215 . 18 GLN N N 122.29 0.1 1 216 . 18 GLN NE2 N 112.94 0.1 1 217 . 19 ALA H H 8.24 0.05 1 218 . 19 ALA HA H 4.26 0.05 1 219 . 19 ALA HB H 1.37 0.05 1 220 . 19 ALA C C 177.84 0.1 1 221 . 19 ALA CA C 52.79 0.1 1 222 . 19 ALA CB C 19.14 0.1 1 223 . 19 ALA N N 124.66 0.1 1 224 . 20 LEU H H 8.11 0.05 1 225 . 20 LEU HA H 4.24 0.05 1 226 . 20 LEU HB2 H 1.61 0.05 1 227 . 20 LEU HB3 H 1.61 0.05 1 228 . 20 LEU HG H 1.53 0.05 1 229 . 20 LEU HD1 H 0.83 0.05 2 230 . 20 LEU HD2 H 0.88 0.05 2 231 . 20 LEU C C 177.22 0.1 1 232 . 20 LEU CA C 55.47 0.1 1 233 . 20 LEU CB C 42.30 0.1 1 234 . 20 LEU CG C 27.07 0.1 1 235 . 20 LEU CD1 C 23.59 0.1 2 236 . 20 LEU CD2 C 24.94 0.1 2 237 . 20 LEU N N 120.71 0.1 1 238 . 21 ASN H H 8.28 0.05 1 239 . 21 ASN HA H 4.64 0.05 1 240 . 21 ASN HB2 H 2.73 0.05 2 241 . 21 ASN HB3 H 2.79 0.05 2 242 . 21 ASN HD21 H 6.87 0.05 2 243 . 21 ASN HD22 H 7.54 0.05 2 244 . 21 ASN C C 174.42 0.1 1 245 . 21 ASN CA C 53.31 0.1 1 246 . 21 ASN CB C 38.67 0.1 1 247 . 21 ASN CG C 177.01 0.1 1 248 . 21 ASN N N 118.68 0.1 1 249 . 21 ASN ND2 N 112.49 0.1 1 250 . 22 ARG H H 8.08 0.05 1 251 . 22 ARG HA H 4.23 0.05 1 252 . 22 ARG HB2 H 1.67 0.05 2 253 . 22 ARG HB3 H 1.71 0.05 2 254 . 22 ARG HG2 H 1.49 0.05 1 255 . 22 ARG HG3 H 1.49 0.05 1 256 . 22 ARG HD2 H 3.05 0.05 1 257 . 22 ARG HD3 H 3.05 0.05 1 258 . 22 ARG C C 176.02 0.1 1 259 . 22 ARG CA C 56.18 0.1 1 260 . 22 ARG CB C 30.82 0.1 1 261 . 22 ARG CG C 27.10 0.1 1 262 . 22 ARG CD C 43.37 0.1 1 263 . 22 ARG N N 121.22 0.1 1 264 . 23 LYS H H 8.26 0.05 1 265 . 23 LYS HA H 4.23 0.05 1 266 . 23 LYS HB2 H 1.68 0.05 2 267 . 23 LYS HB3 H 1.71 0.05 2 268 . 23 LYS HG2 H 1.32 0.05 1 269 . 23 LYS HG3 H 1.32 0.05 1 270 . 23 LYS HD2 H 1.68 0.05 1 271 . 23 LYS HD3 H 1.68 0.05 1 272 . 23 LYS HE2 H 2.93 0.05 1 273 . 23 LYS HE3 H 2.93 0.05 1 274 . 23 LYS C C 176.14 0.1 1 275 . 23 LYS CA C 56.12 0.1 1 276 . 23 LYS CB C 32.86 0.1 1 277 . 23 LYS CG C 24.75 0.1 1 278 . 23 LYS CD C 29.28 0.1 1 279 . 23 LYS CE C 42.13 0.1 1 280 . 23 LYS N N 122.45 0.1 1 281 . 24 TRP H H 8.02 0.05 1 282 . 24 TRP HA H 4.65 0.05 1 283 . 24 TRP HB2 H 3.14 0.05 2 284 . 24 TRP HB3 H 3.22 0.05 2 285 . 24 TRP HD1 H 7.16 0.05 1 286 . 24 TRP HE1 H 10.05 0.05 1 287 . 24 TRP HE3 H 7.47 0.05 1 288 . 24 TRP HZ2 H 7.41 0.05 1 289 . 24 TRP HZ3 H 7.05 0.05 1 290 . 24 TRP HH2 H 7.15 0.05 1 291 . 24 TRP C C 175.79 0.1 1 292 . 24 TRP CA C 56.96 0.1 1 293 . 24 TRP CB C 29.84 0.1 1 294 . 24 TRP CD1 C 127.03 0.1 1 295 . 24 TRP CE3 C 120.70 0.1 1 296 . 24 TRP CZ2 C 114.49 0.1 1 297 . 24 TRP CZ3 C 121.73 0.1 1 298 . 24 TRP CH2 C 124.40 0.1 1 299 . 24 TRP N N 121.79 0.1 1 300 . 24 TRP NE1 N 129.00 0.1 1 301 . 25 ALA H H 8.19 0.05 1 302 . 25 ALA HA H 4.22 0.05 1 303 . 25 ALA HB H 1.32 0.05 1 304 . 25 ALA C C 177.61 0.1 1 305 . 25 ALA CA C 52.76 0.1 1 306 . 25 ALA CB C 19.60 0.1 1 307 . 25 ALA N N 125.07 0.1 1 308 . 26 GLU H H 8.28 0.05 1 309 . 26 GLU HA H 4.28 0.05 1 310 . 26 GLU HB2 H 1.90 0.05 2 311 . 26 GLU HB3 H 2.07 0.05 2 312 . 26 GLU HG2 H 2.27 0.05 1 313 . 26 GLU HG3 H 2.27 0.05 1 314 . 26 GLU C C 176.86 0.1 1 315 . 26 GLU CA C 56.24 0.1 1 316 . 26 GLU CB C 30.47 0.1 1 317 . 26 GLU CG C 36.24 0.1 1 318 . 26 GLU N N 119.47 0.1 1 319 . 27 ASP H H 8.43 0.05 1 320 . 27 ASP HA H 4.24 0.05 1 321 . 27 ASP HB2 H 2.45 0.05 2 322 . 27 ASP HB3 H 2.55 0.05 2 323 . 27 ASP C C 176.64 0.1 1 324 . 27 ASP CA C 56.20 0.1 1 325 . 27 ASP CB C 40.69 0.1 1 326 . 27 ASP N N 122.00 0.1 1 327 . 28 ASN H H 8.19 0.05 1 328 . 28 ASN HA H 4.42 0.05 1 329 . 28 ASN HB2 H 2.67 0.05 1 330 . 28 ASN HB3 H 2.67 0.05 1 331 . 28 ASN HD21 H 6.77 0.05 2 332 . 28 ASN HD22 H 7.49 0.05 2 333 . 28 ASN C C 175.44 0.1 1 334 . 28 ASN CA C 54.01 0.1 1 335 . 28 ASN CB C 38.47 0.1 1 336 . 28 ASN CG C 176.79 0.1 1 337 . 28 ASN N N 115.00 0.1 1 338 . 28 ASN ND2 N 112.63 0.1 1 339 . 29 GLU H H 7.96 0.05 1 340 . 29 GLU HA H 4.22 0.05 1 341 . 29 GLU HB2 H 2.01 0.05 2 342 . 29 GLU HB3 H 2.10 0.05 2 343 . 29 GLU HG2 H 2.21 0.05 2 344 . 29 GLU HG3 H 2.26 0.05 2 345 . 29 GLU C C 176.65 0.1 1 346 . 29 GLU CA C 56.69 0.1 1 347 . 29 GLU CB C 30.57 0.1 1 348 . 29 GLU CG C 36.68 0.1 1 349 . 29 GLU N N 118.21 0.1 1 350 . 30 VAL H H 7.80 0.05 1 351 . 30 VAL HA H 4.08 0.05 1 352 . 30 VAL HB H 1.89 0.05 1 353 . 30 VAL HG1 H 0.79 0.05 2 354 . 30 VAL HG2 H 1.01 0.05 2 355 . 30 VAL C C 176.61 0.1 1 356 . 30 VAL CA C 63.12 0.1 1 357 . 30 VAL CB C 32.44 0.1 1 358 . 30 VAL CG1 C 21.32 0.1 2 359 . 30 VAL CG2 C 22.37 0.1 2 360 . 30 VAL N N 120.96 0.1 1 361 . 31 GLN H H 8.91 0.05 1 362 . 31 GLN HA H 4.46 0.05 1 363 . 31 GLN HB2 H 1.92 0.05 2 364 . 31 GLN HB3 H 2.26 0.05 2 365 . 31 GLN HG2 H 2.36 0.05 2 366 . 31 GLN HG3 H 2.42 0.05 2 367 . 31 GLN HE21 H 6.77 0.05 2 368 . 31 GLN HE22 H 7.34 0.05 2 369 . 31 GLN C C 175.68 0.1 1 370 . 31 GLN CA C 56.71 0.1 1 371 . 31 GLN CB C 30.14 0.1 1 372 . 31 GLN CG C 33.79 0.1 1 373 . 31 GLN CD C 180.15 0.1 1 374 . 31 GLN N N 124.62 0.1 1 375 . 31 GLN NE2 N 112.57 0.1 1 376 . 32 ASN H H 7.34 0.05 1 377 . 32 ASN HA H 4.85 0.05 1 378 . 32 ASN HB2 H 2.04 0.05 1 379 . 32 ASN HB3 H 2.04 0.05 1 380 . 32 ASN HD21 H 6.76 0.05 2 381 . 32 ASN HD22 H 7.13 0.05 2 382 . 32 ASN C C 172.58 0.1 1 383 . 32 ASN CA C 51.54 0.1 1 384 . 32 ASN CB C 41.78 0.1 1 385 . 32 ASN CG C 176.08 0.1 1 386 . 32 ASN N N 116.01 0.1 1 387 . 32 ASN ND2 N 111.71 0.1 1 388 . 33 CYS H H 8.44 0.05 1 389 . 33 CYS HA H 3.84 0.05 1 390 . 33 CYS HB2 H 2.48 0.05 2 391 . 33 CYS HB3 H 3.07 0.05 2 392 . 33 CYS C C 177.71 0.1 1 393 . 33 CYS CA C 60.58 0.1 1 394 . 33 CYS CB C 30.26 0.1 1 395 . 33 CYS N N 123.60 0.1 1 396 . 34 MET H H 8.24 0.05 1 397 . 34 MET HA H 4.05 0.05 1 398 . 34 MET HB2 H 1.43 0.05 2 399 . 34 MET HB3 H 2.06 0.05 2 400 . 34 MET HG2 H 2.53 0.05 2 401 . 34 MET HG3 H 2.77 0.05 2 402 . 34 MET HE H 2.13 0.05 1 403 . 34 MET C C 175.01 0.1 1 404 . 34 MET CA C 58.86 0.1 1 405 . 34 MET CB C 31.52 0.1 1 406 . 34 MET CG C 33.69 0.1 1 407 . 34 MET CE C 17.39 0.1 1 408 . 34 MET N N 129.25 0.1 1 409 . 35 ALA H H 9.25 0.05 1 410 . 35 ALA HA H 4.96 0.05 1 411 . 35 ALA HB H 2.04 0.05 1 412 . 35 ALA C C 177.95 0.1 1 413 . 35 ALA CA C 54.45 0.1 1 414 . 35 ALA CB C 21.10 0.1 1 415 . 35 ALA N N 123.28 0.1 1 416 . 36 CYS H H 8.45 0.05 1 417 . 36 CYS HA H 4.89 0.05 1 418 . 36 CYS HB2 H 2.74 0.05 2 419 . 36 CYS HB3 H 3.24 0.05 2 420 . 36 CYS C C 177.32 0.1 1 421 . 36 CYS CA C 59.55 0.1 1 422 . 36 CYS CB C 32.91 0.1 1 423 . 36 CYS N N 117.63 0.1 1 424 . 37 GLY H H 7.64 0.05 1 425 . 37 GLY HA2 H 3.73 0.05 2 426 . 37 GLY HA3 H 4.22 0.05 2 427 . 37 GLY C C 174.01 0.1 1 428 . 37 GLY CA C 46.20 0.1 1 429 . 37 GLY N N 111.46 0.1 1 430 . 38 LYS H H 8.85 0.05 1 431 . 38 LYS HA H 4.01 0.05 1 432 . 38 LYS HB2 H 1.43 0.05 2 433 . 38 LYS HB3 H 1.99 0.05 2 434 . 38 LYS HG2 H 1.38 0.05 1 435 . 38 LYS HG3 H 1.38 0.05 1 436 . 38 LYS HD2 H 1.60 0.05 2 437 . 38 LYS HD3 H 1.76 0.05 2 438 . 38 LYS HE2 H 3.03 0.05 2 439 . 38 LYS HE3 H 3.17 0.05 2 440 . 38 LYS C C 175.98 0.1 1 441 . 38 LYS CA C 57.93 0.1 1 442 . 38 LYS CB C 33.46 0.1 1 443 . 38 LYS CG C 24.17 0.1 1 444 . 38 LYS CD C 30.31 0.1 1 445 . 38 LYS CE C 41.48 0.1 1 446 . 38 LYS N N 126.69 0.1 1 447 . 39 GLY H H 8.56 0.05 1 448 . 39 GLY HA2 H 3.46 0.05 2 449 . 39 GLY HA3 H 4.24 0.05 2 450 . 39 GLY C C 174.03 0.1 1 451 . 39 GLY CA C 45.49 0.1 1 452 . 39 GLY N N 111.07 0.1 1 453 . 40 PHE H H 7.54 0.05 1 454 . 40 PHE HA H 4.87 0.05 1 455 . 40 PHE HB2 H 2.47 0.05 2 456 . 40 PHE HB3 H 3.32 0.05 2 457 . 40 PHE HD1 H 6.99 0.05 1 458 . 40 PHE HD2 H 6.99 0.05 1 459 . 40 PHE HE1 H 6.80 0.05 1 460 . 40 PHE HE2 H 6.80 0.05 1 461 . 40 PHE HZ H 6.62 0.05 1 462 . 40 PHE C C 176.43 0.1 1 463 . 40 PHE CA C 58.54 0.1 1 464 . 40 PHE CB C 38.88 0.1 1 465 . 40 PHE CD1 C 131.76 0.1 1 466 . 40 PHE CD2 C 131.76 0.1 1 467 . 40 PHE CE1 C 130.61 0.1 1 468 . 40 PHE CE2 C 130.61 0.1 1 469 . 40 PHE CZ C 127.71 0.1 1 470 . 40 PHE N N 121.96 0.1 1 471 . 41 SER H H 9.40 0.05 1 472 . 41 SER HA H 4.84 0.05 1 473 . 41 SER HB2 H 3.90 0.05 2 474 . 41 SER HB3 H 4.25 0.05 2 475 . 41 SER C C 174.80 0.1 1 476 . 41 SER CA C 57.58 0.1 1 477 . 41 SER CB C 65.99 0.1 1 478 . 41 SER N N 117.83 0.1 1 479 . 42 VAL H H 8.39 0.05 1 480 . 42 VAL HA H 3.95 0.05 1 481 . 42 VAL HB H 2.19 0.05 1 482 . 42 VAL HG1 H 1.03 0.05 2 483 . 42 VAL C C 177.08 0.1 1 484 . 42 VAL CA C 65.34 0.1 1 485 . 42 VAL CB C 31.72 0.1 1 486 . 42 VAL CG1 C 21.26 0.1 2 487 . 42 VAL N N 116.56 0.1 1 488 . 43 THR H H 7.83 0.05 1 489 . 43 THR HA H 4.43 0.05 1 490 . 43 THR HB H 4.29 0.05 1 491 . 43 THR HG2 H 1.20 0.05 1 492 . 43 THR C C 174.68 0.1 1 493 . 43 THR CA C 62.36 0.1 1 494 . 43 THR CB C 69.53 0.1 1 495 . 43 THR CG2 C 22.65 0.1 1 496 . 43 THR N N 108.45 0.1 1 497 . 44 VAL H H 7.54 0.05 1 498 . 44 VAL HA H 4.26 0.05 1 499 . 44 VAL HB H 2.42 0.05 1 500 . 44 VAL HG1 H 0.91 0.05 2 501 . 44 VAL HG2 H 0.99 0.05 2 502 . 44 VAL C C 174.29 0.1 1 503 . 44 VAL CA C 62.49 0.1 1 504 . 44 VAL CB C 31.90 0.1 1 505 . 44 VAL CG1 C 21.02 0.1 2 506 . 44 VAL CG2 C 21.64 0.1 2 507 . 44 VAL N N 126.69 0.1 1 508 . 45 ARG H H 7.99 0.05 1 509 . 45 ARG HA H 4.31 0.05 1 510 . 45 ARG HB2 H 1.68 0.05 1 511 . 45 ARG HB3 H 1.68 0.05 1 512 . 45 ARG HG2 H 1.57 0.05 1 513 . 45 ARG HG3 H 1.57 0.05 1 514 . 45 ARG HD2 H 3.16 0.05 1 515 . 45 ARG HD3 H 3.16 0.05 1 516 . 45 ARG C C 175.92 0.1 1 517 . 45 ARG CA C 55.72 0.1 1 518 . 45 ARG CB C 31.27 0.1 1 519 . 45 ARG CG C 27.67 0.1 1 520 . 45 ARG CD C 42.92 0.1 1 521 . 45 ARG N N 124.03 0.1 1 522 . 46 ARG H H 7.85 0.05 1 523 . 46 ARG HA H 3.49 0.05 1 524 . 46 ARG HB2 H 0.64 0.05 2 525 . 46 ARG HB3 H 1.00 0.05 2 526 . 46 ARG HG2 H -0.72 0.05 2 527 . 46 ARG HG3 H 0.64 0.05 2 528 . 46 ARG HD2 H 2.48 0.05 2 529 . 46 ARG HD3 H 2.71 0.05 2 530 . 46 ARG C C 175.98 0.1 1 531 . 46 ARG CA C 56.08 0.1 1 532 . 46 ARG CB C 31.27 0.1 1 533 . 46 ARG CG C 25.70 0.1 1 534 . 46 ARG CD C 43.39 0.1 1 535 . 46 ARG N N 117.86 0.1 1 536 . 47 HIS H H 8.70 0.05 1 537 . 47 HIS HA H 4.72 0.05 1 538 . 47 HIS HB2 H 2.77 0.05 2 539 . 47 HIS HB3 H 2.83 0.05 2 540 . 47 HIS HD2 H 6.70 0.05 1 541 . 47 HIS HE1 H 7.70 0.05 1 542 . 47 HIS C C 174.27 0.1 1 543 . 47 HIS CA C 55.42 0.1 1 544 . 47 HIS CB C 33.03 0.1 1 545 . 47 HIS CD2 C 118.88 0.1 1 546 . 47 HIS CE1 C 137.94 0.1 1 547 . 47 HIS N N 120.29 0.1 1 548 . 48 HIS H H 8.70 0.05 1 549 . 48 HIS HA H 5.33 0.05 1 550 . 48 HIS HB2 H 2.64 0.05 2 551 . 48 HIS HB3 H 2.82 0.05 2 552 . 48 HIS HD2 H 6.84 0.05 1 553 . 48 HIS HE1 H 7.92 0.05 1 554 . 48 HIS C C 175.57 0.1 1 555 . 48 HIS CA C 55.07 0.1 1 556 . 48 HIS CB C 30.64 0.1 1 557 . 48 HIS CD2 C 119.66 0.1 1 558 . 48 HIS CE1 C 138.40 0.1 1 559 . 48 HIS N N 119.14 0.1 1 560 . 49 CYS H H 8.62 0.05 1 561 . 49 CYS HA H 4.40 0.05 1 562 . 49 CYS HB2 H 2.86 0.05 2 563 . 49 CYS HB3 H 3.63 0.05 2 564 . 49 CYS C C 177.80 0.1 1 565 . 49 CYS CA C 59.14 0.1 1 566 . 49 CYS CB C 32.30 0.1 1 567 . 49 CYS N N 124.79 0.1 1 568 . 50 ARG H H 9.09 0.05 1 569 . 50 ARG HA H 4.30 0.05 1 570 . 50 ARG HB2 H 2.00 0.05 2 571 . 50 ARG HB3 H 2.13 0.05 2 572 . 50 ARG HG2 H 1.98 0.05 1 573 . 50 ARG HG3 H 1.98 0.05 1 574 . 50 ARG HD2 H 3.22 0.05 2 575 . 50 ARG HD3 H 3.42 0.05 2 576 . 50 ARG C C 175.75 0.1 1 577 . 50 ARG CA C 57.57 0.1 1 578 . 50 ARG CB C 29.54 0.1 1 579 . 50 ARG CG C 28.56 0.1 1 580 . 50 ARG CD C 42.42 0.1 1 581 . 50 ARG N N 129.66 0.1 1 582 . 51 GLN H H 9.37 0.05 1 583 . 51 GLN HA H 4.90 0.05 1 584 . 51 GLN HB2 H 1.99 0.05 2 585 . 51 GLN HB3 H 2.52 0.05 2 586 . 51 GLN HG2 H 2.38 0.05 1 587 . 51 GLN HG3 H 2.38 0.05 1 588 . 51 GLN HE21 H 6.47 0.05 2 589 . 51 GLN HE22 H 7.53 0.05 2 590 . 51 GLN C C 175.95 0.1 1 591 . 51 GLN CA C 57.53 0.1 1 592 . 51 GLN CB C 29.14 0.1 1 593 . 51 GLN CG C 33.13 0.1 1 594 . 51 GLN CD C 178.43 0.1 1 595 . 51 GLN N N 122.99 0.1 1 596 . 51 GLN NE2 N 109.40 0.1 1 597 . 52 CYS H H 8.83 0.05 1 598 . 52 CYS HA H 4.84 0.05 1 599 . 52 CYS HB2 H 2.87 0.05 2 600 . 52 CYS HB3 H 3.24 0.05 2 601 . 52 CYS C C 176.87 0.1 1 602 . 52 CYS CA C 59.51 0.1 1 603 . 52 CYS CB C 32.37 0.1 1 604 . 52 CYS N N 119.50 0.1 1 605 . 53 GLY H H 7.72 0.05 1 606 . 53 GLY HA2 H 3.95 0.05 2 607 . 53 GLY HA3 H 4.16 0.05 2 608 . 53 GLY C C 174.02 0.1 1 609 . 53 GLY CA C 46.52 0.1 1 610 . 53 GLY N N 111.11 0.1 1 611 . 54 ASN H H 8.49 0.05 1 612 . 54 ASN HA H 4.98 0.05 1 613 . 54 ASN HB2 H 2.78 0.05 2 614 . 54 ASN HB3 H 3.56 0.05 2 615 . 54 ASN HD21 H 7.26 0.05 2 616 . 54 ASN HD22 H 7.69 0.05 2 617 . 54 ASN C C 172.27 0.1 1 618 . 54 ASN CA C 53.41 0.1 1 619 . 54 ASN CB C 39.68 0.1 1 620 . 54 ASN CG C 176.54 0.1 1 621 . 54 ASN N N 119.66 0.1 1 622 . 54 ASN ND2 N 114.63 0.1 1 623 . 55 ILE H H 7.11 0.05 1 624 . 55 ILE HA H 4.48 0.05 1 625 . 55 ILE HB H 1.38 0.05 1 626 . 55 ILE HG12 H 1.12 0.05 1 627 . 55 ILE HG13 H 1.12 0.05 1 628 . 55 ILE HG2 H 0.41 0.05 1 629 . 55 ILE HD1 H 0.41 0.05 1 630 . 55 ILE C C 173.56 0.1 1 631 . 55 ILE CA C 60.74 0.1 1 632 . 55 ILE CB C 38.70 0.1 1 633 . 55 ILE CG1 C 27.54 0.1 2 634 . 55 ILE CG2 C 18.99 0.1 2 635 . 55 ILE CD1 C 12.31 0.1 1 636 . 55 ILE N N 117.89 0.1 1 637 . 56 PHE H H 8.97 0.05 1 638 . 56 PHE HA H 6.03 0.05 1 639 . 56 PHE HB2 H 2.33 0.05 2 640 . 56 PHE HB3 H 3.46 0.05 2 641 . 56 PHE HD1 H 7.24 0.05 1 642 . 56 PHE HD2 H 7.24 0.05 1 643 . 56 PHE HE1 H 7.13 0.05 1 644 . 56 PHE HE2 H 7.13 0.05 1 645 . 56 PHE HZ H 7.55 0.05 1 646 . 56 PHE C C 175.39 0.1 1 647 . 56 PHE CA C 56.85 0.1 1 648 . 56 PHE CB C 46.05 0.1 1 649 . 56 PHE CD1 C 132.20 0.1 1 650 . 56 PHE CD2 C 132.20 0.1 1 651 . 56 PHE CE1 C 132.35 0.1 1 652 . 56 PHE CE2 C 132.35 0.1 1 653 . 56 PHE CZ C 131.35 0.1 1 654 . 56 PHE N N 123.23 0.1 1 655 . 57 CYS H H 9.82 0.05 1 656 . 57 CYS HA H 5.42 0.05 1 657 . 57 CYS HB2 H 2.68 0.05 2 658 . 57 CYS HB3 H 3.59 0.05 2 659 . 57 CYS C C 176.89 0.1 1 660 . 57 CYS CA C 58.07 0.1 1 661 . 57 CYS CB C 31.54 0.1 1 662 . 57 CYS N N 119.68 0.1 1 663 . 58 ALA H H 9.74 0.05 1 664 . 58 ALA HA H 3.31 0.05 1 665 . 58 ALA HB H 1.36 0.05 1 666 . 58 ALA C C 180.13 0.11 1 667 . 58 ALA CA C 55.00 0.1 1 668 . 58 ALA CB C 18.49 0.1 1 669 . 58 ALA N N 123.22 0.1 1 670 . 59 GLU H H 8.41 0.05 1 671 . 59 GLU HA H 3.99 0.05 1 672 . 59 GLU HB2 H 2.05 0.05 2 673 . 59 GLU HB3 H 2.37 0.05 2 674 . 59 GLU HG2 H 2.29 0.05 2 675 . 59 GLU HG3 H 2.47 0.05 2 676 . 59 GLU C C 178.90 0.1 1 677 . 59 GLU CA C 60.45 0.1 1 678 . 59 GLU CB C 29.28 0.1 1 679 . 59 GLU CG C 38.29 0.1 1 680 . 59 GLU N N 118.30 0.1 1 681 . 60 CYS H H 8.02 0.05 1 682 . 60 CYS HA H 4.19 0.05 1 683 . 60 CYS HB2 H 3.06 0.05 2 684 . 60 CYS HB3 H 3.35 0.05 2 685 . 60 CYS C C 173.65 0.1 1 686 . 60 CYS CA C 61.29 0.1 1 687 . 60 CYS CB C 31.01 0.1 1 688 . 60 CYS N N 121.78 0.1 1 689 . 61 SER H H 7.36 0.05 1 690 . 61 SER HA H 4.71 0.05 1 691 . 61 SER HB2 H 3.10 0.05 2 692 . 61 SER HB3 H 3.55 0.05 2 693 . 61 SER C C 172.82 0.1 1 694 . 61 SER CA C 56.82 0.1 1 695 . 61 SER CB C 61.88 0.1 1 696 . 61 SER N N 112.98 0.1 1 697 . 62 ALA H H 8.02 0.05 1 698 . 62 ALA HA H 4.18 0.05 1 699 . 62 ALA HB H 1.34 0.05 1 700 . 62 ALA C C 178.28 0.1 1 701 . 62 ALA CA C 52.69 0.1 1 702 . 62 ALA CB C 19.48 0.1 1 703 . 62 ALA N N 122.50 0.1 1 704 . 63 LYS H H 8.17 0.05 1 705 . 63 LYS HA H 4.15 0.05 1 706 . 63 LYS HB2 H 1.16 0.05 2 707 . 63 LYS HB3 H 1.45 0.05 2 708 . 63 LYS HG2 H 0.85 0.05 2 709 . 63 LYS HG3 H 0.91 0.05 2 710 . 63 LYS HD2 H 0.53 0.05 1 711 . 63 LYS HD3 H 0.53 0.05 1 712 . 63 LYS HE2 H 2.39 0.05 1 713 . 63 LYS HE3 H 2.39 0.05 1 714 . 63 LYS C C 174.74 0.1 1 715 . 63 LYS CA C 55.41 0.1 1 716 . 63 LYS CB C 33.63 0.1 1 717 . 63 LYS CG C 25.09 0.1 1 718 . 63 LYS CD C 28.13 0.1 1 719 . 63 LYS CE C 41.94 0.1 1 720 . 63 LYS N N 119.20 0.1 1 721 . 64 ASN H H 7.92 0.05 1 722 . 64 ASN HA H 5.58 0.05 1 723 . 64 ASN HB2 H 2.15 0.05 2 724 . 64 ASN HB3 H 2.42 0.05 2 725 . 64 ASN HD21 H 6.58 0.05 2 726 . 64 ASN HD22 H 7.18 0.05 2 727 . 64 ASN C C 174.63 0.1 1 728 . 64 ASN CA C 51.55 0.1 1 729 . 64 ASN CB C 42.47 0.1 1 730 . 64 ASN CG C 176.15 0.1 1 731 . 64 ASN N N 114.95 0.1 1 732 . 64 ASN ND2 N 112.30 0.1 1 733 . 65 ALA H H 9.18 0.05 1 734 . 65 ALA HA H 4.66 0.05 1 735 . 65 ALA HB H 1.29 0.05 1 736 . 65 ALA C C 175.91 0.1 1 737 . 65 ALA CA C 51.12 0.1 1 738 . 65 ALA CB C 23.75 0.1 1 739 . 65 ALA N N 121.31 0.1 1 740 . 66 LEU H H 8.42 0.05 1 741 . 66 LEU HA H 4.34 0.05 1 742 . 66 LEU HB2 H 1.57 0.05 2 743 . 66 LEU HB3 H 1.66 0.05 2 744 . 66 LEU HG H 1.50 0.05 1 745 . 66 LEU HD1 H 0.69 0.05 2 746 . 66 LEU HD2 H 0.80 0.05 2 747 . 66 LEU C C 176.50 0.1 1 748 . 66 LEU CA C 55.13 0.1 1 749 . 66 LEU CB C 42.23 0.1 1 750 . 66 LEU CG C 27.30 0.1 1 751 . 66 LEU CD1 C 23.95 0.1 2 752 . 66 LEU CD2 C 24.89 0.1 2 753 . 66 LEU N N 121.42 0.1 1 754 . 67 THR H H 8.34 0.05 1 755 . 67 THR HA H 4.80 0.05 1 756 . 67 THR HB H 4.58 0.05 1 757 . 67 THR HG2 H 1.06 0.05 1 758 . 67 THR CA C 59.10 0.1 1 759 . 67 THR CB C 69.03 0.1 1 760 . 67 THR CG2 C 22.06 0.1 1 761 . 67 THR N N 115.39 0.1 1 762 . 68 PRO HA H 4.36 0.05 1 763 . 68 PRO HB2 H 1.91 0.05 2 764 . 68 PRO HB3 H 2.38 0.05 2 765 . 68 PRO HG2 H 1.97 0.05 2 766 . 68 PRO HG3 H 2.11 0.05 2 767 . 68 PRO HD2 H 3.74 0.05 2 768 . 68 PRO HD3 H 3.85 0.05 2 769 . 68 PRO C C 177.49 0.1 1 770 . 68 PRO CA C 64.76 0.1 1 771 . 68 PRO CB C 31.94 0.1 1 772 . 68 PRO CG C 27.91 0.1 1 773 . 68 PRO CD C 50.99 0.1 1 774 . 69 SER H H 7.78 0.05 1 775 . 69 SER HA H 4.48 0.05 1 776 . 69 SER HB2 H 3.86 0.05 2 777 . 69 SER HB3 H 3.97 0.05 2 778 . 69 SER C C 174.17 0.1 1 779 . 69 SER CA C 58.38 0.1 1 780 . 69 SER CB C 64.03 0.1 1 781 . 69 SER N N 109.03 0.1 1 782 . 70 SER H H 7.75 0.05 1 783 . 70 SER HA H 4.66 0.05 1 784 . 70 SER HB2 H 3.90 0.05 2 785 . 70 SER HB3 H 4.00 0.05 2 786 . 70 SER CA C 58.04 0.1 1 787 . 70 SER CB C 64.69 0.1 1 788 . 70 SER N N 117.04 0.1 1 789 . 71 LYS HA H 4.28 0.05 1 790 . 71 LYS HB2 H 1.80 0.05 2 791 . 71 LYS HB3 H 1.97 0.05 2 792 . 71 LYS HG2 H 1.43 0.05 2 793 . 71 LYS HG3 H 1.50 0.05 2 794 . 71 LYS HD2 H 1.66 0.05 1 795 . 71 LYS HD3 H 1.66 0.05 1 796 . 71 LYS HE2 H 2.98 0.05 1 797 . 71 LYS HE3 H 2.98 0.05 1 798 . 71 LYS C C 175.84 0.1 1 799 . 71 LYS CA C 56.87 0.1 1 800 . 71 LYS CB C 32.44 0.1 1 801 . 71 LYS CG C 25.18 0.1 1 802 . 71 LYS CD C 29.03 0.1 1 803 . 71 LYS CE C 42.22 0.1 1 804 . 72 LYS H H 7.85 0.05 1 805 . 72 LYS HA H 4.75 0.05 1 806 . 72 LYS HB2 H 1.66 0.05 2 807 . 72 LYS HB3 H 1.81 0.05 2 808 . 72 LYS HG2 H 1.38 0.05 1 809 . 72 LYS HG3 H 1.38 0.05 1 810 . 72 LYS HD2 H 1.66 0.05 1 811 . 72 LYS HD3 H 1.66 0.05 1 812 . 72 LYS CA C 53.13 0.1 1 813 . 72 LYS CB C 33.36 0.1 1 814 . 72 LYS N N 118.46 0.1 1 815 . 73 PRO HA H 4.20 0.05 1 816 . 73 PRO HB2 H 1.72 0.05 2 817 . 73 PRO HB3 H 1.92 0.05 2 818 . 73 PRO HG2 H 1.83 0.05 2 819 . 73 PRO HG3 H 2.11 0.05 2 820 . 73 PRO HD2 H 3.56 0.05 2 821 . 73 PRO HD3 H 3.84 0.05 2 822 . 73 PRO C C 176.17 0.1 1 823 . 73 PRO CA C 59.28 0.1 1 824 . 73 PRO CB C 36.62 0.1 1 825 . 73 PRO CG C 22.11 0.1 1 826 . 73 PRO CD C 50.76 0.1 1 827 . 74 VAL H H 8.68 0.05 1 828 . 74 VAL HA H 4.67 0.05 1 829 . 74 VAL HB H 2.18 0.05 1 830 . 74 VAL HG1 H 0.94 0.05 2 831 . 74 VAL HG2 H 1.01 0.05 2 832 . 74 VAL C C 174.42 0.1 1 833 . 74 VAL CA C 59.28 0.1 1 834 . 74 VAL CB C 36.62 0.1 1 835 . 74 VAL CG1 C 19.29 0.1 2 836 . 74 VAL CG2 C 22.11 0.1 2 837 . 74 VAL N N 117.50 0.1 1 838 . 75 ARG H H 8.09 0.05 1 839 . 75 ARG HA H 4.46 0.05 1 840 . 75 ARG HB2 H 1.76 0.05 2 841 . 75 ARG HB3 H 1.93 0.05 2 842 . 75 ARG HG2 H 1.22 0.05 2 843 . 75 ARG HG3 H 2.07 0.05 2 844 . 75 ARG HD2 H 3.18 0.05 2 845 . 75 ARG HD3 H 3.32 0.05 2 846 . 75 ARG C C 175.68 0.1 1 847 . 75 ARG CA C 57.46 0.1 1 848 . 75 ARG CB C 31.32 0.1 1 849 . 75 ARG CG C 28.03 0.1 1 850 . 75 ARG CD C 43.56 0.1 1 851 . 75 ARG N N 122.02 0.1 1 852 . 76 VAL H H 8.00 0.05 1 853 . 76 VAL HA H 5.92 0.05 1 854 . 76 VAL HB H 2.27 0.05 1 855 . 76 VAL HG1 H 0.77 0.05 2 856 . 76 VAL HG2 H 0.90 0.05 2 857 . 76 VAL C C 174.90 0.1 1 858 . 76 VAL CA C 57.42 0.1 1 859 . 76 VAL CB C 37.16 0.1 1 860 . 76 VAL CG1 C 19.64 0.1 2 861 . 76 VAL CG2 C 22.49 0.1 2 862 . 76 VAL N N 117.02 0.1 1 863 . 77 CYS H H 9.14 0.05 1 864 . 77 CYS HA H 4.52 0.05 1 865 . 77 CYS HB2 H 1.38 0.05 2 866 . 77 CYS HB3 H 2.19 0.05 2 867 . 77 CYS C C 175.32 0.1 1 868 . 77 CYS CA C 56.95 0.1 1 869 . 77 CYS CB C 30.50 0.1 1 870 . 77 CYS N N 119.07 0.1 1 871 . 78 ASP H H 7.71 0.05 1 872 . 78 ASP HA H 4.09 0.05 1 873 . 78 ASP HB2 H 2.55 0.05 1 874 . 78 ASP HB3 H 2.55 0.05 1 875 . 78 ASP C C 178.15 0.1 1 876 . 78 ASP CA C 58.04 0.1 1 877 . 78 ASP CB C 40.03 0.1 1 878 . 78 ASP N N 118.47 0.1 1 879 . 79 ALA H H 8.25 0.05 1 880 . 79 ALA HA H 4.16 0.05 1 881 . 79 ALA HB H 1.55 0.05 1 882 . 79 ALA C C 180.92 0.1 1 883 . 79 ALA CA C 56.08 0.1 1 884 . 79 ALA CB C 18.70 0.1 1 885 . 79 ALA N N 123.65 0.1 1 886 . 80 CYS H H 9.00 0.05 1 887 . 80 CYS HA H 3.91 0.05 1 888 . 80 CYS HB2 H 2.49 0.05 2 889 . 80 CYS HB3 H 3.02 0.05 2 890 . 80 CYS C C 177.94 0.1 1 891 . 80 CYS CA C 65.29 0.1 1 892 . 80 CYS CB C 29.17 0.1 1 893 . 80 CYS N N 122.96 0.1 1 894 . 81 PHE H H 8.79 0.05 1 895 . 81 PHE HA H 3.66 0.05 1 896 . 81 PHE HB2 H 2.94 0.05 2 897 . 81 PHE HB3 H 3.17 0.05 2 898 . 81 PHE HD1 H 6.97 0.05 1 899 . 81 PHE HD2 H 6.97 0.05 1 900 . 81 PHE HE1 H 7.39 0.05 1 901 . 81 PHE HE2 H 7.39 0.05 1 902 . 81 PHE HZ H 7.30 0.05 1 903 . 81 PHE C C 177.59 0.1 1 904 . 81 PHE CA C 62.88 0.1 1 905 . 81 PHE CB C 38.69 0.1 1 906 . 81 PHE CD1 C 132.04 0.1 1 907 . 81 PHE CD2 C 132.04 0.1 1 908 . 81 PHE CE1 C 131.73 0.1 1 909 . 81 PHE CE2 C 131.73 0.1 1 910 . 81 PHE CZ C 130.49 0.1 1 911 . 81 PHE N N 119.29 0.1 1 912 . 82 ASN H H 7.93 0.05 1 913 . 82 ASN HA H 4.32 0.05 1 914 . 82 ASN HB2 H 2.90 0.05 1 915 . 82 ASN HB3 H 2.90 0.05 1 916 . 82 ASN HD21 H 6.91 0.05 2 917 . 82 ASN HD22 H 7.67 0.05 2 918 . 82 ASN C C 177.85 0.1 1 919 . 82 ASN CA C 55.99 0.1 1 920 . 82 ASN CB C 38.31 0.1 1 921 . 82 ASN CG C 176.22 0.1 1 922 . 82 ASN N N 116.26 0.1 1 923 . 82 ASN ND2 N 112.86 0.1 1 924 . 83 ASP H H 7.85 0.05 1 925 . 83 ASP HA H 4.41 0.05 1 926 . 83 ASP HB2 H 2.68 0.05 2 927 . 83 ASP HB3 H 2.76 0.05 2 928 . 83 ASP C C 177.87 0.1 1 929 . 83 ASP CA C 56.71 0.1 1 930 . 83 ASP CB C 41.05 0.1 1 931 . 83 ASP N N 120.62 0.1 1 932 . 84 LEU H H 7.80 0.05 1 933 . 84 LEU HA H 4.13 0.05 1 934 . 84 LEU HB2 H 1.43 0.05 2 935 . 84 LEU HB3 H 1.52 0.05 2 936 . 84 LEU HG H 1.74 0.05 1 937 . 84 LEU HD1 H 0.66 0.05 2 938 . 84 LEU HD2 H 0.85 0.05 2 939 . 84 LEU C C 177.76 0.1 1 940 . 84 LEU CA C 55.93 0.1 1 941 . 84 LEU CB C 42.41 0.1 1 942 . 84 LEU CG C 26.79 0.1 1 943 . 84 LEU CD1 C 26.25 0.1 2 944 . 84 LEU CD2 C 22.66 0.1 2 945 . 84 LEU N N 118.91 0.1 1 946 . 85 GLN H H 7.56 0.05 1 947 . 85 GLN HA H 4.08 0.05 1 948 . 85 GLN HB2 H 1.78 0.05 2 949 . 85 GLN HB3 H 1.97 0.05 2 950 . 85 GLN HG2 H 2.04 0.05 2 951 . 85 GLN HG3 H 2.18 0.05 2 952 . 85 GLN HE21 H 6.55 0.05 2 953 . 85 GLN HE22 H 6.83 0.05 2 954 . 85 GLN C C 175.78 0.1 1 955 . 85 GLN CA C 55.77 0.1 1 956 . 85 GLN CB C 29.05 0.1 1 957 . 85 GLN CG C 33.48 0.1 1 958 . 85 GLN CD C 180.44 0.1 1 959 . 85 GLN N N 117.90 0.1 1 960 . 85 GLN NE2 N 113.01 0.1 1 961 . 86 GLY H H 7.62 0.05 1 962 . 86 GLY HA2 H 3.70 0.05 1 963 . 86 GLY HA3 H 3.70 0.05 1 964 . 86 GLY CA C 46.32 0.1 1 965 . 86 GLY N N 114.33 0.1 1 stop_ save_