data_5538 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for a PWWP domain from Sch. pombe ; _BMRB_accession_number 5538 _BMRB_flat_file_name bmr5538.str _Entry_type original _Submission_date 2002-09-25 _Accession_date 2002-09-25 _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 Slater Leanne M. . 2 Allen Mark D. . 3 Bycroft Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 675 "13C chemical shifts" 364 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-01 original author . stop_ _Original_release_date 2003-08-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Variation in PWWP Domains' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22727213 _PubMed_ID 12842472 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slater Leanne M. . 2 Allen Mark D. . 3 Bycroft Mark . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 330 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 571 _Page_last 576 _Year 2003 _Details . loop_ _Keyword PWWP chromatin beta-barrel stop_ save_ ################################## # Molecular system description # ################################## save_system_PWWP _Saveframe_category molecular_system _Mol_system_name 'PWWP domain' _Abbreviation_common PWWP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PWWP domain' $PWWP_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomeric _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PWWP_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PWWP domain' _Abbreviation_common PWWP _Molecular_mass 12194 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GSERVNYKPGMRVLTKMSGF PWWPSMVVTESKMTSVARKS KPKRAGTFYPVIFFPNKEYL WTGSDSLTPLTSEAISQFLE KPKPKTASLIKAYKMAQSTP DLDSLSVPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 1 SER 3 2 GLU 4 3 ARG 5 4 VAL 6 5 ASN 7 6 TYR 8 7 LYS 9 8 PRO 10 9 GLY 11 10 MET 12 11 ARG 13 12 VAL 14 13 LEU 15 14 THR 16 15 LYS 17 16 MET 18 17 SER 19 18 GLY 20 19 PHE 21 20 PRO 22 21 TRP 23 22 TRP 24 23 PRO 25 24 SER 26 25 MET 27 26 VAL 28 27 VAL 29 28 THR 30 29 GLU 31 30 SER 32 31 LYS 33 32 MET 34 33 THR 35 34 SER 36 35 VAL 37 36 ALA 38 37 ARG 39 38 LYS 40 39 SER 41 40 LYS 42 41 PRO 43 42 LYS 44 43 ARG 45 44 ALA 46 45 GLY 47 46 THR 48 47 PHE 49 48 TYR 50 49 PRO 51 50 VAL 52 51 ILE 53 52 PHE 54 53 PHE 55 54 PRO 56 55 ASN 57 56 LYS 58 57 GLU 59 58 TYR 60 59 LEU 61 60 TRP 62 61 THR 63 62 GLY 64 63 SER 65 64 ASP 66 65 SER 67 66 LEU 68 67 THR 69 68 PRO 70 69 LEU 71 70 THR 72 71 SER 73 72 GLU 74 73 ALA 75 74 ILE 76 75 SER 77 76 GLN 78 77 PHE 79 78 LEU 80 79 GLU 81 80 LYS 82 81 PRO 83 82 LYS 84 83 PRO 85 84 LYS 86 85 THR 87 86 ALA 88 87 SER 89 88 LEU 90 89 ILE 91 90 LYS 92 91 ALA 93 92 TYR 94 93 LYS 95 94 MET 96 95 ALA 97 96 GLN 98 97 SER 99 98 THR 100 99 PRO 101 100 ASP 102 101 LEU 103 102 ASP 104 103 SER 105 104 LEU 106 105 SER 107 106 VAL 108 107 PRO 109 108 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1H3Z "Solution Structure Of A Pwwp Domain From Schizosaccharomyces Pombe" 100.00 109 100.00 100.00 4.48e-71 EMBL CAA22121 "PWWP domain protein (predicted) [Schizosaccharomyces pombe]" 99.08 568 100.00 100.00 4.14e-70 REF NP_596684 "PWWP domain protein (predicted) [Schizosaccharomyces pombe 972h-]" 99.08 568 100.00 100.00 4.14e-70 SP O94312 "RecName: Full=PWWP domain-containing protein2 [Schizosaccharomyces pombe 972h-]" 99.08 568 100.00 100.00 4.14e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PWWP_domain 'Fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe 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 $PWWP_domain '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 $PWWP_domain 1.0 mM 0.5 1.5 '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM . . . NaCl 300 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Saveframe_category software _Name Ansig _Version 3.3 loop_ _Task assignment 'through space NOE determination' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Advance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Advance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label . save_ save_15N-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_13C-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_13C-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 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 6.0 0.2 n/a temperature 290 0.1 K 'ionic strength' 0.35 0.02 M 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 $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PWWP domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY C C 170.37 0.1 1 2 . 1 GLY CA C 43.01 0.1 1 3 . 2 SER HA H 4.47 0.005 1 4 . 2 SER HB2 H 3.87 0.005 1 5 . 2 SER HB3 H 3.87 0.005 1 6 . 2 SER C C 174.35 0.1 1 7 . 2 SER CA C 57.84 0.1 1 8 . 2 SER CB C 63.19 0.1 1 9 . 2 SER N N 115.80 0.1 1 10 . 3 GLU H H 8.71 0.005 1 11 . 3 GLU HA H 4.27 0.005 1 12 . 3 GLU HB2 H 2.00 0.005 2 13 . 3 GLU HB3 H 1.90 0.005 2 14 . 3 GLU HG2 H 2.23 0.005 2 15 . 3 GLU HG3 H 2.27 0.005 2 16 . 3 GLU C C 176.23 0.1 1 17 . 3 GLU CA C 56.15 0.1 1 18 . 3 GLU CB C 29.40 0.1 1 19 . 3 GLU N N 122.95 0.1 1 20 . 4 ARG H H 8.43 0.005 1 21 . 4 ARG HA H 4.28 0.005 1 22 . 4 ARG HB2 H 1.78 0.005 2 23 . 4 ARG HB3 H 1.73 0.005 2 24 . 4 ARG HG2 H 1.60 0.005 2 25 . 4 ARG HG3 H 1.52 0.005 2 26 . 4 ARG HD2 H 3.18 0.005 1 27 . 4 ARG HD3 H 3.18 0.005 1 28 . 4 ARG C C 175.77 0.1 1 29 . 4 ARG CA C 55.63 0.1 1 30 . 4 ARG CB C 30.10 0.1 1 31 . 4 ARG N N 122.70 0.1 1 32 . 5 VAL H H 8.16 0.005 1 33 . 5 VAL HA H 3.79 0.005 1 34 . 5 VAL HB H 1.64 0.005 1 35 . 5 VAL HG1 H 0.23 0.005 1 36 . 5 VAL HG2 H 0.76 0.005 1 37 . 5 VAL C C 174.72 0.1 1 38 . 5 VAL CA C 61.35 0.1 1 39 . 5 VAL CB C 32.56 0.1 1 40 . 5 VAL CG1 C 19.87 0.1 1 41 . 5 VAL CG2 C 20.46 0.1 1 42 . 5 VAL N N 123.14 0.1 1 43 . 6 ASN H H 8.31 0.005 1 44 . 6 ASN HA H 4.73 0.005 1 45 . 6 ASN HB2 H 2.65 0.005 2 46 . 6 ASN HB3 H 2.55 0.005 2 47 . 6 ASN HD21 H 6.89 0.005 2 48 . 6 ASN HD22 H 7.52 0.005 2 49 . 6 ASN C C 173.76 0.1 1 50 . 6 ASN CA C 51.32 0.1 1 51 . 6 ASN CB C 38.30 0.1 1 52 . 6 ASN N N 124.14 0.1 1 53 . 6 ASN ND2 N 112.54 0.1 1 54 . 7 TYR H H 7.32 0.005 1 55 . 7 TYR HA H 4.31 0.005 1 56 . 7 TYR HB2 H 1.74 0.005 1 57 . 7 TYR HB3 H 2.21 0.005 1 58 . 7 TYR HD1 H 6.52 0.005 1 59 . 7 TYR HD2 H 6.52 0.005 1 60 . 7 TYR HE1 H 6.33 0.005 1 61 . 7 TYR HE2 H 6.33 0.005 1 62 . 7 TYR C C 174.64 0.1 1 63 . 7 TYR CA C 58.88 0.1 1 64 . 7 TYR CB C 38.47 0.1 1 65 . 7 TYR N N 121.08 0.1 1 66 . 8 LYS H H 7.53 0.005 1 67 . 8 LYS HA H 4.89 0.005 1 68 . 8 LYS HB2 H 1.55 0.005 2 69 . 8 LYS HB3 H 1.82 0.005 2 70 . 8 LYS HG2 H 1.38 0.005 1 71 . 8 LYS HG3 H 1.38 0.005 1 72 . 8 LYS HD2 H 1.64 0.005 2 73 . 8 LYS HD3 H 1.70 0.005 2 74 . 8 LYS HE2 H 2.95 0.005 1 75 . 8 LYS HE3 H 2.95 0.005 1 76 . 8 LYS C C 172.53 0.1 1 77 . 8 LYS CA C 52.28 0.1 1 78 . 8 LYS CB C 33.70 0.1 1 79 . 8 LYS N N 121.17 0.1 1 80 . 9 PRO HA H 4.88 0.005 1 81 . 9 PRO HB2 H 2.16 0.005 2 82 . 9 PRO HB3 H 1.96 0.005 2 83 . 9 PRO HG2 H 1.90 0.005 2 84 . 9 PRO HG3 H 1.85 0.005 2 85 . 9 PRO HD2 H 3.97 0.005 2 86 . 9 PRO HD3 H 3.58 0.005 2 87 . 9 PRO C C 177.33 0.1 1 88 . 9 PRO CA C 62.61 0.1 1 89 . 9 PRO CB C 31.88 0.1 1 90 . 10 GLY H H 9.45 0.005 1 91 . 10 GLY HA2 H 3.87 0.005 1 92 . 10 GLY HA3 H 4.59 0.005 1 93 . 10 GLY C C 173.57 0.1 1 94 . 10 GLY CA C 44.64 0.1 1 95 . 10 GLY N N 112.84 0.1 1 96 . 11 MET H H 7.66 0.005 1 97 . 11 MET HA H 4.36 0.005 1 98 . 11 MET HB2 H 2.00 0.005 1 99 . 11 MET HB3 H 2.12 0.005 1 100 . 11 MET HG2 H 2.72 0.005 2 101 . 11 MET HG3 H 2.67 0.005 2 102 . 11 MET HE H 2.04 0.005 1 103 . 11 MET C C 175.63 0.1 1 104 . 11 MET CA C 56.18 0.1 1 105 . 11 MET CB C 33.37 0.1 1 106 . 11 MET CE C 16.11 0.1 1 107 . 11 MET N N 118.17 0.1 1 108 . 12 ARG H H 8.74 0.005 1 109 . 12 ARG HA H 4.79 0.005 1 110 . 12 ARG HB2 H 1.67 0.005 2 111 . 12 ARG HB3 H 2.31 0.005 2 112 . 12 ARG C C 175.63 0.1 1 113 . 12 ARG CA C 56.18 0.1 1 114 . 12 ARG CB C 33.37 0.1 1 115 . 12 ARG N N 124.90 0.1 1 116 . 13 VAL H H 8.86 0.005 1 117 . 13 VAL HA H 4.92 0.005 1 118 . 13 VAL HB H 2.00 0.005 1 119 . 13 VAL HG1 H 0.65 0.005 1 120 . 13 VAL HG2 H 0.35 0.005 1 121 . 13 VAL C C 174.43 0.1 1 122 . 13 VAL CA C 58.98 0.1 1 123 . 13 VAL CB C 36.63 0.1 1 124 . 13 VAL CG1 C 23.50 0.1 1 125 . 13 VAL CG2 C 16.55 0.1 1 126 . 13 VAL N N 118.20 0.1 1 127 . 14 LEU H H 8.82 0.005 1 128 . 14 LEU HA H 4.77 0.005 1 129 . 14 LEU HB2 H 1.75 0.005 1 130 . 14 LEU HB3 H 1.75 0.005 1 131 . 14 LEU HG H 1.43 0.005 1 132 . 14 LEU HD1 H 0.67 0.005 1 133 . 14 LEU HD2 H 0.48 0.005 1 134 . 14 LEU C C 175.74 0.1 1 135 . 14 LEU CA C 52.77 0.1 1 136 . 14 LEU CB C 44.97 0.1 1 137 . 14 LEU CD1 C 24.42 0.1 1 138 . 14 LEU CD2 C 22.53 0.1 1 139 . 14 LEU N N 116.89 0.1 1 140 . 15 THR H H 8.49 0.005 1 141 . 15 THR HA H 5.29 0.005 1 142 . 15 THR HB H 3.62 0.005 1 143 . 15 THR HG1 H 4.59 0.005 1 144 . 15 THR HG2 H 1.01 0.005 1 145 . 15 THR C C 175.64 0.1 1 146 . 15 THR CA C 61.10 0.1 1 147 . 15 THR CB C 69.21 0.1 1 148 . 15 THR CG2 C 21.93 0.1 1 149 . 15 THR N N 116.88 0.1 1 150 . 16 LYS H H 9.11 0.005 1 151 . 16 LYS HA H 3.99 0.005 1 152 . 16 LYS HB2 H 1.01 0.005 2 153 . 16 LYS HB3 H 0.59 0.005 2 154 . 16 LYS HG2 H -1.16 0.005 2 155 . 16 LYS HG3 H -0.23 0.005 2 156 . 16 LYS HD2 H 1.15 0.005 2 157 . 16 LYS HD3 H 1.02 0.005 2 158 . 16 LYS HE2 H 2.88 0.005 2 159 . 16 LYS HE3 H 2.59 0.005 2 160 . 16 LYS C C 174.03 0.1 1 161 . 16 LYS CA C 53.02 0.1 1 162 . 16 LYS CB C 31.12 0.1 1 163 . 16 LYS CE C 42.21 0.1 1 164 . 16 LYS N N 131.84 0.1 1 165 . 17 MET H H 8.82 0.005 1 166 . 17 MET HA H 4.57 0.005 1 167 . 17 MET HB2 H 1.90 0.005 1 168 . 17 MET HB3 H 1.79 0.005 1 169 . 17 MET HG2 H 2.17 0.005 2 170 . 17 MET HG3 H 2.27 0.005 2 171 . 17 MET HE H 1.27 0.005 1 172 . 17 MET C C 175.76 0.1 1 173 . 17 MET CA C 53.04 0.1 1 174 . 17 MET CB C 34.84 0.1 1 175 . 17 MET CE C 15.40 0.1 1 176 . 17 MET N N 128.40 0.1 1 177 . 18 SER H H 8.70 0.005 1 178 . 18 SER HA H 4.13 0.005 1 179 . 18 SER HB2 H 3.78 0.005 1 180 . 18 SER HB3 H 3.78 0.005 1 181 . 18 SER C C 175.98 0.1 1 182 . 18 SER CA C 59.49 0.1 1 183 . 18 SER CB C 62.13 0.1 1 184 . 18 SER N N 117.33 0.1 1 185 . 19 GLY H H 8.91 0.005 1 186 . 19 GLY HA2 H 3.52 0.005 1 187 . 19 GLY HA3 H 3.94 0.005 1 188 . 19 GLY C C 173.44 0.1 1 189 . 19 GLY CA C 44.58 0.1 1 190 . 19 GLY N N 113.72 0.1 1 191 . 20 PHE H H 7.92 0.005 1 192 . 20 PHE HA H 5.00 0.005 1 193 . 20 PHE HB2 H 2.77 0.005 1 194 . 20 PHE HB3 H 3.23 0.005 1 195 . 20 PHE HD1 H 7.05 0.005 1 196 . 20 PHE HD2 H 7.05 0.005 1 197 . 20 PHE HE1 H 7.11 0.005 1 198 . 20 PHE HE2 H 7.11 0.005 1 199 . 20 PHE C C 172.64 0.1 1 200 . 20 PHE CA C 55.63 0.1 1 201 . 20 PHE CB C 41.26 0.1 1 202 . 20 PHE N N 118.97 0.1 1 203 . 21 PRO HA H 4.81 0.005 1 204 . 21 PRO HB2 H 2.15 0.005 1 205 . 21 PRO HB3 H 2.55 0.005 1 206 . 21 PRO HG2 H 2.41 0.005 1 207 . 21 PRO HG3 H 2.30 0.005 1 208 . 21 PRO HD2 H 4.20 0.005 1 209 . 21 PRO HD3 H 4.11 0.005 1 210 . 21 PRO C C 176.84 0.1 1 211 . 21 PRO CA C 61.66 0.1 1 212 . 21 PRO CB C 31.60 0.1 1 213 . 22 TRP H H 8.37 0.005 1 214 . 22 TRP HA H 3.89 0.005 1 215 . 22 TRP HB2 H 3.05 0.005 1 216 . 22 TRP HB3 H 3.17 0.005 1 217 . 22 TRP HD1 H 7.62 0.005 1 218 . 22 TRP HE1 H 10.34 0.005 1 219 . 22 TRP HE3 H 7.03 0.005 1 220 . 22 TRP HZ2 H 7.49 0.005 1 221 . 22 TRP HZ3 H 6.86 0.005 1 222 . 22 TRP HH2 H 7.01 0.005 1 223 . 22 TRP C C 176.41 0.1 1 224 . 22 TRP CA C 59.41 0.1 1 225 . 22 TRP CB C 28.86 0.1 1 226 . 22 TRP N N 122.01 0.1 1 227 . 22 TRP NE1 N 130.03 0.1 1 228 . 23 TRP H H 8.65 0.005 1 229 . 23 TRP HA H 4.77 0.005 1 230 . 23 TRP HB2 H 3.47 0.005 2 231 . 23 TRP HB3 H 3.30 0.005 2 232 . 23 TRP HD1 H 7.84 0.005 1 233 . 23 TRP HE1 H 10.99 0.005 1 234 . 23 TRP HE3 H 7.80 0.005 1 235 . 23 TRP HZ2 H 7.20 0.005 1 236 . 23 TRP HZ3 H 7.27 0.005 1 237 . 23 TRP HH2 H 7.27 0.005 1 238 . 23 TRP C C 175.62 0.1 1 239 . 23 TRP CA C 56.51 0.1 1 240 . 23 TRP N N 126.29 0.1 1 241 . 23 TRP NE1 N 131.54 0.1 1 242 . 24 PRO HA H 4.43 0.005 1 243 . 24 PRO HB2 H 1.59 0.005 2 244 . 24 PRO HB3 H 2.02 0.005 2 245 . 24 PRO HG2 H 0.54 0.005 1 246 . 24 PRO HG3 H 0.04 0.005 1 247 . 24 PRO HD2 H 3.01 0.005 1 248 . 24 PRO HD3 H 3.01 0.005 1 249 . 24 PRO C C 173.49 0.1 1 250 . 24 PRO CA C 63.96 0.1 1 251 . 24 PRO CB C 32.66 0.1 1 252 . 25 SER H H 9.07 0.005 1 253 . 25 SER HA H 4.28 0.005 1 254 . 25 SER HB2 H 2.92 0.005 2 255 . 25 SER HB3 H 3.46 0.005 2 256 . 25 SER HG H 3.57 0.005 1 257 . 25 SER C C 173.32 0.1 1 258 . 25 SER CA C 55.64 0.1 1 259 . 25 SER CB C 64.74 0.1 1 260 . 25 SER N N 116.75 0.1 1 261 . 26 MET H H 8.32 0.005 1 262 . 26 MET HA H 5.11 0.005 1 263 . 26 MET HB2 H 2.00 0.005 1 264 . 26 MET HB3 H 1.39 0.005 1 265 . 26 MET HG2 H 1.85 0.005 2 266 . 26 MET HG3 H 2.33 0.005 2 267 . 26 MET HE H 1.90 0.005 1 268 . 26 MET C C 174.53 0.1 1 269 . 26 MET CA C 54.06 0.1 1 270 . 26 MET CB C 36.98 0.1 1 271 . 26 MET CE C 17.77 0.1 1 272 . 26 MET N N 118.22 0.1 1 273 . 27 VAL H H 8.14 0.005 1 274 . 27 VAL HA H 4.24 0.005 1 275 . 27 VAL HB H 2.16 0.005 1 276 . 27 VAL HG1 H 0.88 0.005 1 277 . 27 VAL HG2 H 0.68 0.005 1 278 . 27 VAL C C 176.77 0.1 1 279 . 27 VAL CA C 62.47 0.1 1 280 . 27 VAL CB C 30.77 0.1 1 281 . 27 VAL CG1 C 20.57 0.1 1 282 . 27 VAL CG2 C 21.44 0.1 1 283 . 27 VAL N N 126.48 0.1 1 284 . 28 VAL H H 8.54 0.005 1 285 . 28 VAL HA H 4.87 0.005 1 286 . 28 VAL HB H 2.15 0.005 1 287 . 28 VAL HG1 H 0.76 0.005 1 288 . 28 VAL HG2 H 0.56 0.005 1 289 . 28 VAL C C 173.79 0.1 1 290 . 28 VAL CA C 58.50 0.1 1 291 . 28 VAL CB C 33.25 0.1 1 292 . 28 VAL CG1 C 22.03 0.1 1 293 . 28 VAL CG2 C 17.49 0.1 1 294 . 28 VAL N N 121.15 0.1 1 295 . 29 THR H H 6.72 0.005 1 296 . 29 THR HA H 4.50 0.005 1 297 . 29 THR HB H 4.47 0.005 1 298 . 29 THR HG2 H 1.19 0.005 1 299 . 29 THR C C 175.35 0.1 1 300 . 29 THR CA C 58.86 0.1 1 301 . 29 THR CB C 69.82 0.1 1 302 . 29 THR CG2 C 21.53 0.1 1 303 . 29 THR N N 106.29 0.1 1 304 . 30 GLU H H 9.30 0.005 1 305 . 30 GLU HA H 3.81 0.005 1 306 . 30 GLU HB2 H 2.09 0.005 2 307 . 30 GLU HB3 H 2.15 0.005 2 308 . 30 GLU HG2 H 2.44 0.005 2 309 . 30 GLU HG3 H 2.52 0.005 2 310 . 30 GLU C C 178.53 0.1 1 311 . 30 GLU CA C 59.88 0.1 1 312 . 30 GLU CB C 28.79 0.1 1 313 . 30 GLU N N 122.95 0.1 1 314 . 31 SER H H 8.25 0.005 1 315 . 31 SER HA H 4.16 0.005 1 316 . 31 SER HB2 H 3.87 0.005 1 317 . 31 SER HB3 H 3.90 0.005 1 318 . 31 SER C C 175.45 0.1 1 319 . 31 SER CA C 60.03 0.1 1 320 . 31 SER CB C 61.92 0.1 1 321 . 31 SER N N 111.96 0.1 1 322 . 32 LYS H H 7.40 0.005 1 323 . 32 LYS HA H 4.28 0.005 1 324 . 32 LYS HB2 H 1.65 0.005 2 325 . 32 LYS HB3 H 2.02 0.005 2 326 . 32 LYS HG2 H 1.39 0.005 1 327 . 32 LYS HG3 H 1.39 0.005 1 328 . 32 LYS HD2 H 1.65 0.005 1 329 . 32 LYS HD3 H 1.65 0.005 1 330 . 32 LYS HE2 H 2.87 0.005 1 331 . 32 LYS HE3 H 2.87 0.005 1 332 . 32 LYS C C 175.41 0.1 1 333 . 32 LYS CA C 54.76 0.1 1 334 . 32 LYS CB C 31.85 0.1 1 335 . 32 LYS N N 120.32 0.1 1 336 . 33 MET H H 7.06 0.005 1 337 . 33 MET HA H 3.58 0.005 1 338 . 33 MET HB2 H 1.75 0.005 1 339 . 33 MET HB3 H 1.69 0.005 1 340 . 33 MET HG2 H 2.47 0.005 2 341 . 33 MET HG3 H 1.62 0.005 2 342 . 33 MET HE H 1.05 0.005 1 343 . 33 MET C C 175.89 0.1 1 344 . 33 MET CA C 54.76 0.1 1 345 . 33 MET CB C 35.82 0.1 1 346 . 33 MET CE C 16.17 0.1 1 347 . 33 MET N N 115.91 0.1 1 348 . 34 THR H H 7.93 0.005 1 349 . 34 THR HA H 4.23 0.005 1 350 . 34 THR HB H 4.59 0.005 1 351 . 34 THR HG2 H 1.40 0.005 1 352 . 34 THR C C 175.50 0.1 1 353 . 34 THR CA C 60.55 0.1 1 354 . 34 THR CB C 69.42 0.1 1 355 . 34 THR CG2 C 22.01 0.1 1 356 . 34 THR N N 122.23 0.1 1 357 . 35 SER H H 8.87 0.005 1 358 . 35 SER HA H 4.81 0.005 1 359 . 35 SER HB2 H 4.01 0.005 2 360 . 35 SER HB3 H 3.91 0.005 2 361 . 35 SER C C 176.81 0.1 1 362 . 35 SER CA C 57.64 0.1 1 363 . 35 SER CB C 61.77 0.1 1 364 . 35 SER N N 117.09 0.1 1 365 . 36 VAL H H 7.93 0.005 1 366 . 36 VAL HA H 3.72 0.005 1 367 . 36 VAL HB H 1.93 0.005 1 368 . 36 VAL HG1 H 0.89 0.005 1 369 . 36 VAL HG2 H 0.97 0.005 1 370 . 36 VAL C C 177.72 0.1 1 371 . 36 VAL CA C 64.96 0.1 1 372 . 36 VAL CB C 31.34 0.1 1 373 . 36 VAL CG1 C 19.95 0.1 1 374 . 36 VAL CG2 C 21.47 0.1 1 375 . 36 VAL N N 118.75 0.1 1 376 . 37 ALA H H 7.45 0.005 1 377 . 37 ALA HA H 4.20 0.005 1 378 . 37 ALA HB H 1.12 0.005 1 379 . 37 ALA C C 181.27 0.1 1 380 . 37 ALA CA C 54.03 0.1 1 381 . 37 ALA CB C 19.08 0.1 1 382 . 37 ALA N N 123.01 0.1 1 383 . 38 ARG H H 8.51 0.005 1 384 . 38 ARG HA H 4.19 0.005 1 385 . 38 ARG HB2 H 1.94 0.005 1 386 . 38 ARG HB3 H 1.94 0.005 1 387 . 38 ARG HG2 H 1.62 0.005 2 388 . 38 ARG HG3 H 1.75 0.005 2 389 . 38 ARG HD2 H 3.19 0.005 1 390 . 38 ARG HD3 H 3.19 0.005 1 391 . 38 ARG HE H 7.14 0.005 1 392 . 38 ARG C C 178.68 0.1 1 393 . 38 ARG CA C 59.72 0.1 1 394 . 38 ARG CB C 29.68 0.1 1 395 . 38 ARG N N 120.32 0.1 1 396 . 39 LYS H H 7.84 0.005 1 397 . 39 LYS HA H 4.15 0.005 1 398 . 39 LYS HB2 H 1.81 0.005 2 399 . 39 LYS HB3 H 1.92 0.005 2 400 . 39 LYS HG2 H 1.57 0.005 2 401 . 39 LYS HG3 H 1.45 0.005 2 402 . 39 LYS HD2 H 1.61 0.005 1 403 . 39 LYS HD3 H 1.61 0.005 1 404 . 39 LYS HE2 H 2.91 0.005 1 405 . 39 LYS HE3 H 2.91 0.005 1 406 . 39 LYS C C 176.68 0.1 1 407 . 39 LYS CA C 56.99 0.1 1 408 . 39 LYS CB C 32.11 0.1 1 409 . 39 LYS N N 117.23 0.1 1 410 . 40 SER H H 7.52 0.005 1 411 . 40 SER HA H 4.34 0.005 1 412 . 40 SER HB2 H 4.07 0.005 2 413 . 40 SER HB3 H 3.96 0.005 2 414 . 40 SER CA C 57.72 0.1 1 415 . 40 SER CB C 62.99 0.1 1 416 . 40 SER N N 114.31 0.1 1 417 . 41 LYS H H 6.84 0.005 1 418 . 41 LYS HA H 2.01 0.005 1 419 . 41 LYS HB2 H 0.77 0.005 1 420 . 41 LYS HB3 H 1.00 0.005 1 421 . 41 LYS HG2 H 0.54 0.005 1 422 . 41 LYS HG3 H -0.80 0.005 1 423 . 41 LYS HD2 H 1.16 0.005 2 424 . 41 LYS HD3 H 1.08 0.005 2 425 . 41 LYS HE2 H 2.59 0.005 1 426 . 41 LYS HE3 H 2.59 0.005 1 427 . 41 LYS N N 125.57 0.1 1 428 . 42 PRO HA H 3.83 0.005 1 429 . 42 PRO HB2 H 0.72 0.005 2 430 . 42 PRO HB3 H 1.68 0.005 2 431 . 42 PRO HG2 H 0.66 0.005 2 432 . 42 PRO HG3 H 1.27 0.005 2 433 . 42 PRO HD2 H 2.09 0.005 2 434 . 42 PRO HD3 H 3.06 0.005 2 435 . 42 PRO C C 174.39 0.1 1 436 . 42 PRO CA C 62.62 0.1 1 437 . 42 PRO CB C 31.66 0.1 1 438 . 43 LYS H H 8.32 0.005 1 439 . 43 LYS HA H 4.20 0.005 1 440 . 43 LYS HB2 H 1.77 0.005 2 441 . 43 LYS HB3 H 1.54 0.005 2 442 . 43 LYS HG2 H 1.26 0.005 2 443 . 43 LYS HG3 H 1.36 0.005 2 444 . 43 LYS HD2 H 1.56 0.005 1 445 . 43 LYS HD3 H 1.56 0.005 1 446 . 43 LYS HE2 H 2.90 0.005 1 447 . 43 LYS HE3 H 2.90 0.005 1 448 . 43 LYS C C 176.40 0.1 1 449 . 43 LYS CA C 54.70 0.1 1 450 . 43 LYS CB C 31.43 0.1 1 451 . 43 LYS N N 122.77 0.1 1 452 . 44 ARG H H 7.06 0.005 1 453 . 44 ARG HA H 4.35 0.005 1 454 . 44 ARG HB2 H 1.85 0.005 2 455 . 44 ARG HB3 H 1.79 0.005 2 456 . 44 ARG HG2 H 1.52 0.005 2 457 . 44 ARG HG3 H 1.42 0.005 2 458 . 44 ARG HD2 H 3.19 0.005 2 459 . 44 ARG HD3 H 3.15 0.005 2 460 . 44 ARG HE H 7.38 0.005 1 461 . 44 ARG C C 173.91 0.1 1 462 . 44 ARG CA C 54.08 0.1 1 463 . 44 ARG CB C 30.90 0.1 1 464 . 44 ARG N N 117.73 0.1 1 465 . 45 ALA H H 8.31 0.005 1 466 . 45 ALA HA H 4.25 0.005 1 467 . 45 ALA HB H 1.36 0.005 1 468 . 45 ALA C C 177.39 0.1 1 469 . 45 ALA CA C 52.35 0.1 1 470 . 45 ALA CB C 18.68 0.1 1 471 . 45 ALA N N 122.20 0.1 1 472 . 46 GLY H H 8.27 0.005 1 473 . 46 GLY HA2 H 3.63 0.005 1 474 . 46 GLY HA3 H 4.14 0.005 1 475 . 46 GLY C C 172.64 0.1 1 476 . 46 GLY CA C 43.44 0.1 1 477 . 46 GLY N N 108.35 0.1 1 478 . 47 THR H H 8.14 0.005 1 479 . 47 THR HA H 4.26 0.005 1 480 . 47 THR HB H 3.83 0.005 1 481 . 47 THR HG2 H 0.94 0.005 1 482 . 47 THR C C 173.01 0.1 1 483 . 47 THR CA C 61.60 0.1 1 484 . 47 THR CB C 68.91 0.1 1 485 . 47 THR CG2 C 20.79 0.1 1 486 . 47 THR N N 116.69 0.1 1 487 . 48 PHE H H 8.54 0.005 1 488 . 48 PHE HA H 4.96 0.005 1 489 . 48 PHE HB2 H 2.66 0.005 1 490 . 48 PHE HB3 H 2.98 0.005 1 491 . 48 PHE HD1 H 6.88 0.005 1 492 . 48 PHE HD2 H 6.88 0.005 1 493 . 48 PHE HE1 H 7.12 0.005 1 494 . 48 PHE HE2 H 7.12 0.005 1 495 . 48 PHE HZ H 7.01 0.005 1 496 . 48 PHE C C 173.95 0.1 1 497 . 48 PHE CA C 55.86 0.1 1 498 . 48 PHE CB C 42.93 0.1 1 499 . 48 PHE N N 125.03 0.1 1 500 . 49 TYR H H 9.69 0.005 1 501 . 49 TYR HA H 5.01 0.005 1 502 . 49 TYR HB2 H 2.37 0.005 1 503 . 49 TYR HB3 H 2.63 0.005 1 504 . 49 TYR HD1 H 6.97 0.005 1 505 . 49 TYR HD2 H 6.97 0.005 1 506 . 49 TYR HE1 H 6.87 0.005 1 507 . 49 TYR HE2 H 6.87 0.005 1 508 . 49 TYR C C 172.37 0.1 1 509 . 49 TYR CA C 54.85 0.1 1 510 . 49 TYR N N 119.81 0.1 1 511 . 50 PRO HA H 4.28 0.005 1 512 . 50 PRO HB2 H 0.89 0.005 1 513 . 50 PRO HB3 H -0.39 0.005 1 514 . 50 PRO HG2 H 2.10 0.005 1 515 . 50 PRO HG3 H 1.39 0.005 1 516 . 50 PRO HD2 H 3.80 0.005 2 517 . 50 PRO HD3 H 3.89 0.005 2 518 . 50 PRO C C 175.54 0.1 1 519 . 50 PRO CA C 60.30 0.1 1 520 . 51 VAL H H 8.79 0.005 1 521 . 51 VAL HA H 5.06 0.005 1 522 . 51 VAL HB H 1.43 0.005 1 523 . 51 VAL HG1 H 0.42 0.005 1 524 . 51 VAL HG2 H 0.48 0.005 1 525 . 51 VAL C C 173.53 0.1 1 526 . 51 VAL CA C 57.49 0.1 1 527 . 51 VAL CB C 35.60 0.1 1 528 . 51 VAL CG1 C 20.60 0.1 1 529 . 51 VAL CG2 C 18.25 0.1 1 530 . 51 VAL N N 117.39 0.1 1 531 . 52 ILE H H 8.45 0.005 1 532 . 52 ILE HA H 4.76 0.005 1 533 . 52 ILE HB H 1.06 0.005 1 534 . 52 ILE HG12 H 0.36 0.005 2 535 . 52 ILE HG13 H 0.41 0.005 2 536 . 52 ILE HG2 H 0.42 0.005 1 537 . 52 ILE HD1 H 0.48 0.005 1 538 . 52 ILE C C 173.16 0.1 1 539 . 52 ILE CA C 56.37 0.1 1 540 . 52 ILE CB C 41.49 0.1 1 541 . 52 ILE CG2 C 15.76 0.1 1 542 . 52 ILE CD1 C 14.21 0.1 1 543 . 52 ILE N N 119.42 0.1 1 544 . 53 PHE H H 8.61 0.005 1 545 . 53 PHE HA H 4.17 0.005 1 546 . 53 PHE HB2 H 2.74 0.005 2 547 . 53 PHE HB3 H 2.79 0.005 2 548 . 53 PHE HD1 H 6.85 0.005 1 549 . 53 PHE HD2 H 6.85 0.005 1 550 . 53 PHE HE1 H 6.88 0.005 1 551 . 53 PHE HE2 H 6.88 0.005 1 552 . 53 PHE HZ H 6.77 0.005 1 553 . 53 PHE C C 175.53 0.1 1 554 . 53 PHE CA C 56.76 0.1 1 555 . 53 PHE CB C 40.57 0.1 1 556 . 53 PHE N N 123.71 0.1 1 557 . 54 PHE H H 7.65 0.005 1 558 . 54 PHE HA H 5.08 0.005 1 559 . 54 PHE HB2 H 2.66 0.005 1 560 . 54 PHE HB3 H 3.27 0.005 1 561 . 54 PHE HD1 H 6.88 0.005 1 562 . 54 PHE HD2 H 6.88 0.005 1 563 . 54 PHE HE1 H 6.95 0.005 1 564 . 54 PHE HE2 H 6.95 0.005 1 565 . 54 PHE HZ H 7.01 0.005 1 566 . 54 PHE C C 173.94 0.1 1 567 . 54 PHE CA C 52.43 0.1 1 568 . 54 PHE CB C 40.13 0.1 1 569 . 54 PHE N N 117.80 0.1 1 570 . 55 PRO HA H 5.52 0.005 1 571 . 55 PRO HB2 H 2.41 0.005 2 572 . 55 PRO HB3 H 1.87 0.005 2 573 . 55 PRO HG2 H 1.96 0.005 2 574 . 55 PRO HG3 H 2.00 0.005 2 575 . 55 PRO HD2 H 3.95 0.005 1 576 . 55 PRO HD3 H 3.78 0.005 1 577 . 55 PRO C C 175.83 0.1 1 578 . 55 PRO CA C 63.03 0.1 1 579 . 55 PRO CB C 34.76 0.1 1 580 . 56 ASN H H 9.23 0.005 1 581 . 56 ASN HA H 4.67 0.005 1 582 . 56 ASN HB2 H 2.91 0.005 1 583 . 56 ASN HB3 H 2.79 0.005 1 584 . 56 ASN HD21 H 7.80 0.005 2 585 . 56 ASN HD22 H 6.88 0.005 2 586 . 56 ASN C C 174.94 0.1 1 587 . 56 ASN CA C 54.20 0.1 1 588 . 56 ASN CB C 37.52 0.1 1 589 . 56 ASN N N 121.04 0.1 1 590 . 56 ASN ND2 N 114.07 0.1 1 591 . 57 LYS H H 8.19 0.005 1 592 . 57 LYS HA H 3.90 0.005 1 593 . 57 LYS HB2 H 1.79 0.005 2 594 . 57 LYS HB3 H 2.02 0.005 2 595 . 57 LYS HG2 H 0.96 0.005 2 596 . 57 LYS HG3 H 0.47 0.005 2 597 . 57 LYS HD2 H 1.40 0.005 1 598 . 57 LYS HD3 H 1.40 0.005 1 599 . 57 LYS HE2 H 2.96 0.005 1 600 . 57 LYS HE3 H 2.89 0.005 1 601 . 57 LYS C C 174.23 0.1 1 602 . 57 LYS CA C 57.25 0.1 1 603 . 57 LYS CB C 27.86 0.1 1 604 . 57 LYS N N 113.56 0.1 1 605 . 58 GLU H H 7.95 0.005 1 606 . 58 GLU HA H 4.22 0.005 1 607 . 58 GLU HB2 H 1.78 0.005 2 608 . 58 GLU HB3 H 1.62 0.005 2 609 . 58 GLU HG2 H 1.98 0.005 2 610 . 58 GLU HG3 H 2.06 0.005 2 611 . 58 GLU C C 175.06 0.1 1 612 . 58 GLU CA C 56.02 0.1 1 613 . 58 GLU CB C 29.05 0.1 1 614 . 58 GLU N N 116.11 0.1 1 615 . 59 TYR H H 8.24 0.005 1 616 . 59 TYR HA H 5.58 0.005 1 617 . 59 TYR HB2 H 2.55 0.005 1 618 . 59 TYR HB3 H 2.52 0.005 1 619 . 59 TYR HD1 H 6.89 0.005 1 620 . 59 TYR HD2 H 6.89 0.005 1 621 . 59 TYR HE1 H 6.66 0.005 1 622 . 59 TYR HE2 H 6.66 0.005 1 623 . 59 TYR C C 176.28 0.1 1 624 . 59 TYR CA C 56.12 0.1 1 625 . 59 TYR CB C 41.92 0.1 1 626 . 59 TYR N N 116.88 0.1 1 627 . 60 LEU H H 8.79 0.005 1 628 . 60 LEU HA H 4.46 0.005 1 629 . 60 LEU HB2 H 1.39 0.005 1 630 . 60 LEU HB3 H 1.54 0.005 1 631 . 60 LEU HG H 1.38 0.005 1 632 . 60 LEU HD1 H 0.78 0.005 1 633 . 60 LEU HD2 H 0.72 0.005 1 634 . 60 LEU C C 174.37 0.1 1 635 . 60 LEU CA C 53.98 0.1 1 636 . 60 LEU CB C 47.15 0.1 1 637 . 60 LEU CD1 C 23.26 0.1 1 638 . 60 LEU CD2 C 25.48 0.1 1 639 . 60 LEU N N 121.41 0.1 1 640 . 61 TRP H H 8.31 0.005 1 641 . 61 TRP HA H 5.14 0.005 1 642 . 61 TRP HB2 H 2.97 0.005 1 643 . 61 TRP HB3 H 2.64 0.005 1 644 . 61 TRP HD1 H 7.08 0.005 1 645 . 61 TRP HE1 H 9.59 0.005 1 646 . 61 TRP HE3 H 7.08 0.005 1 647 . 61 TRP HZ2 H 7.30 0.005 1 648 . 61 TRP HZ3 H 7.08 0.005 1 649 . 61 TRP HH2 H 7.25 0.005 1 650 . 61 TRP C C 176.06 0.1 1 651 . 61 TRP CA C 55.71 0.1 1 652 . 61 TRP CB C 30.03 0.1 1 653 . 61 TRP N N 121.98 0.1 1 654 . 61 TRP NE1 N 128.50 0.1 1 655 . 62 THR H H 9.39 0.005 1 656 . 62 THR HA H 5.02 0.005 1 657 . 62 THR HB H 3.74 0.005 1 658 . 62 THR HG2 H 1.14 0.005 1 659 . 62 THR C C 172.50 0.1 1 660 . 62 THR CA C 59.99 0.1 1 661 . 62 THR CB C 70.41 0.1 1 662 . 62 THR CG2 C 18.80 0.1 1 663 . 62 THR N N 118.11 0.1 1 664 . 63 GLY H H 8.80 0.005 1 665 . 63 GLY HA2 H 4.64 0.005 1 666 . 63 GLY HA3 H 3.93 0.005 1 667 . 63 GLY C C 175.87 0.1 1 668 . 63 GLY CA C 44.04 0.1 1 669 . 63 GLY N N 113.10 0.1 1 670 . 64 SER H H 8.98 0.005 1 671 . 64 SER HA H 3.96 0.005 1 672 . 64 SER HB2 H 4.06 0.005 2 673 . 64 SER HB3 H 4.30 0.005 2 674 . 64 SER C C 175.72 0.1 1 675 . 64 SER CA C 61.32 0.1 1 676 . 64 SER CB C 62.49 0.1 1 677 . 64 SER N N 115.02 0.1 1 678 . 65 ASP H H 8.83 0.005 1 679 . 65 ASP HA H 4.67 0.005 1 680 . 65 ASP HB2 H 2.81 0.005 1 681 . 65 ASP HB3 H 2.81 0.005 1 682 . 65 ASP C C 177.20 0.1 1 683 . 65 ASP CA C 55.16 0.1 1 684 . 65 ASP CB C 39.22 0.1 1 685 . 65 ASP N N 119.23 0.1 1 686 . 66 SER H H 7.75 0.005 1 687 . 66 SER HA H 4.59 0.005 1 688 . 66 SER HB2 H 4.08 0.005 2 689 . 66 SER HB3 H 4.26 0.005 2 690 . 66 SER C C 182.47 0.1 1 691 . 66 SER CA C 57.28 0.1 1 692 . 66 SER CB C 63.35 0.1 1 693 . 66 SER N N 115.63 0.1 1 694 . 67 LEU H H 7.25 0.005 1 695 . 67 LEU HA H 5.68 0.005 1 696 . 67 LEU HB2 H 1.30 0.005 1 697 . 67 LEU HB3 H 0.65 0.005 1 698 . 67 LEU HG H 1.28 0.005 1 699 . 67 LEU HD1 H -0.29 0.005 1 700 . 67 LEU HD2 H 0.44 0.005 1 701 . 67 LEU C C 176.93 0.1 1 702 . 67 LEU CA C 63.35 0.1 1 703 . 67 LEU CB C 47.44 0.1 1 704 . 67 LEU CD1 C 24.54 0.1 1 705 . 67 LEU CD2 C 25.28 0.1 1 706 . 67 LEU N N 119.04 0.1 1 707 . 68 THR H H 8.25 0.005 1 708 . 68 THR HA H 5.09 0.005 1 709 . 68 THR HB H 3.80 0.005 1 710 . 68 THR HG2 H 0.71 0.005 1 711 . 68 THR C C 171.55 0.1 1 712 . 68 THR CA C 59.59 0.1 1 713 . 68 THR CB C 71.20 0.1 1 714 . 68 THR CG2 C 19.25 0.1 1 715 . 68 THR N N 113.02 0.1 1 716 . 69 PRO HA H 4.43 0.005 1 717 . 69 PRO HB2 H 2.35 0.005 2 718 . 69 PRO HB3 H 1.80 0.005 2 719 . 69 PRO HG2 H 2.06 0.005 2 720 . 69 PRO HG3 H 1.73 0.005 2 721 . 69 PRO HD2 H 3.67 0.005 1 722 . 69 PRO HD3 H 4.22 0.005 1 723 . 69 PRO C C 175.14 0.1 1 724 . 69 PRO CA C 63.83 0.1 1 725 . 69 PRO CB C 32.10 0.1 1 726 . 70 LEU H H 8.20 0.005 1 727 . 70 LEU HA H 4.77 0.005 1 728 . 70 LEU HB2 H 1.52 0.005 1 729 . 70 LEU HB3 H 1.52 0.005 1 730 . 70 LEU HG H 1.32 0.005 1 731 . 70 LEU HD1 H 0.91 0.005 1 732 . 70 LEU HD2 H 0.54 0.005 1 733 . 70 LEU C C 174.30 0.1 1 734 . 70 LEU CA C 52.29 0.1 1 735 . 70 LEU CB C 42.04 0.1 1 736 . 70 LEU CD1 C 22.09 0.1 1 737 . 70 LEU CD2 C 24.21 0.1 1 738 . 70 LEU N N 126.22 0.1 1 739 . 71 THR H H 7.89 0.005 1 740 . 71 THR HA H 4.55 0.005 1 741 . 71 THR HB H 4.79 0.005 1 742 . 71 THR HG2 H 1.25 0.005 1 743 . 71 THR C C 175.12 0.1 1 744 . 71 THR CA C 59.47 0.1 1 745 . 71 THR CB C 70.83 0.1 1 746 . 71 THR CG2 C 20.83 0.1 1 747 . 71 THR N N 116.19 0.1 1 748 . 72 SER H H 9.10 0.005 1 749 . 72 SER HA H 4.80 0.005 1 750 . 72 SER HB2 H 3.92 0.005 2 751 . 72 SER HB3 H 4.06 0.005 2 752 . 72 SER C C 177.29 0.1 1 753 . 72 SER CB C 61.91 0.1 1 754 . 72 SER N N 116.37 0.1 1 755 . 73 GLU H H 8.88 0.005 1 756 . 73 GLU HA H 4.05 0.005 1 757 . 73 GLU HB2 H 2.03 0.005 2 758 . 73 GLU HB3 H 1.87 0.005 2 759 . 73 GLU HG2 H 2.33 0.005 2 760 . 73 GLU HG3 H 2.23 0.005 2 761 . 73 GLU C C 177.97 0.1 1 762 . 73 GLU CA C 59.30 0.1 1 763 . 73 GLU CB C 28.30 0.1 1 764 . 73 GLU N N 121.86 0.1 1 765 . 74 ALA H H 8.05 0.005 1 766 . 74 ALA HA H 4.11 0.005 1 767 . 74 ALA HB H 1.54 0.005 1 768 . 74 ALA C C 181.86 0.1 1 769 . 74 ALA CA C 54.48 0.1 1 770 . 74 ALA CB C 18.67 0.1 1 771 . 74 ALA N N 123.01 0.1 1 772 . 75 ILE H H 8.05 0.005 1 773 . 75 ILE HA H 3.83 0.005 1 774 . 75 ILE HB H 2.12 0.005 1 775 . 75 ILE HG12 H 0.90 0.005 2 776 . 75 ILE HG13 H 0.87 0.005 2 777 . 75 ILE HG2 H 0.99 0.005 1 778 . 75 ILE HD1 H 0.62 0.005 1 779 . 75 ILE C C 176.90 0.1 1 780 . 75 ILE CA C 65.29 0.1 1 781 . 75 ILE CB C 37.56 0.1 1 782 . 75 ILE CG2 C 17.67 0.1 1 783 . 75 ILE CD1 C 13.54 0.1 1 784 . 75 ILE N N 119.74 0.1 1 785 . 76 SER H H 7.98 0.005 1 786 . 76 SER HA H 3.99 0.005 1 787 . 76 SER HB2 H 3.90 0.005 2 788 . 76 SER HB3 H 3.92 0.005 2 789 . 76 SER C C 177.14 0.1 1 790 . 76 SER CA C 61.52 0.1 1 791 . 76 SER CB C 61.89 0.1 1 792 . 76 SER N N 114.05 0.1 1 793 . 77 GLN H H 8.37 0.005 1 794 . 77 GLN HA H 3.90 0.005 1 795 . 77 GLN HB2 H 1.96 0.005 2 796 . 77 GLN HB3 H 2.04 0.005 2 797 . 77 GLN HG2 H 2.32 0.005 2 798 . 77 GLN HG3 H 2.47 0.005 2 799 . 77 GLN HE21 H 6.75 0.005 2 800 . 77 GLN HE22 H 7.47 0.005 2 801 . 77 GLN C C 178.46 0.1 1 802 . 77 GLN CA C 58.13 0.1 1 803 . 77 GLN CB C 27.94 0.1 1 804 . 77 GLN N N 119.99 0.1 1 805 . 77 GLN NE2 N 111.52 0.1 1 806 . 78 PHE H H 7.88 0.005 1 807 . 78 PHE HA H 3.59 0.005 1 808 . 78 PHE HB2 H 2.55 0.005 1 809 . 78 PHE HB3 H 2.34 0.005 1 810 . 78 PHE HD1 H 6.45 0.005 1 811 . 78 PHE HD2 H 6.99 0.005 1 812 . 78 PHE HE1 H 6.95 0.005 1 813 . 78 PHE HE2 H 7.12 0.005 1 814 . 78 PHE HZ H 6.98 0.005 1 815 . 78 PHE C C 176.03 0.1 1 816 . 78 PHE CA C 61.33 0.1 1 817 . 78 PHE CB C 38.51 0.1 1 818 . 78 PHE N N 120.65 0.1 1 819 . 79 LEU H H 7.78 0.005 1 820 . 79 LEU HA H 3.73 0.005 1 821 . 79 LEU HB2 H 1.79 0.005 1 822 . 79 LEU HB3 H 1.38 0.005 1 823 . 79 LEU HG H 1.85 0.005 1 824 . 79 LEU HD1 H 0.77 0.005 1 825 . 79 LEU HD2 H 1.00 0.005 1 826 . 79 LEU C C 179.15 0.1 1 827 . 79 LEU CA C 56.30 0.1 1 828 . 79 LEU CB C 40.83 0.1 1 829 . 79 LEU CD1 C 25.67 0.1 1 830 . 79 LEU CD2 C 26.08 0.1 1 831 . 79 LEU N N 114.16 0.1 1 832 . 80 GLU H H 7.41 0.005 1 833 . 80 GLU HA H 3.96 0.005 1 834 . 80 GLU HB2 H 1.92 0.005 2 835 . 80 GLU HB3 H 1.96 0.005 2 836 . 80 GLU HG2 H 2.19 0.005 2 837 . 80 GLU HG3 H 2.31 0.005 2 838 . 80 GLU C C 176.93 0.1 1 839 . 80 GLU CA C 57.83 0.1 1 840 . 80 GLU CB C 29.60 0.1 1 841 . 80 GLU N N 117.20 0.1 1 842 . 81 LYS H H 6.95 0.005 1 843 . 81 LYS HA H 4.28 0.005 1 844 . 81 LYS HB2 H 1.62 0.005 2 845 . 81 LYS HB3 H 1.45 0.005 2 846 . 81 LYS HG2 H 1.17 0.005 1 847 . 81 LYS HG3 H 1.17 0.005 1 848 . 81 LYS HD2 H 1.57 0.005 1 849 . 81 LYS HD3 H 1.57 0.005 1 850 . 81 LYS HE2 H 2.88 0.005 1 851 . 81 LYS HE3 H 2.88 0.005 1 852 . 81 LYS C C 170.60 0.1 1 853 . 81 LYS CA C 53.22 0.1 1 854 . 81 LYS CB C 32.50 0.1 1 855 . 81 LYS N N 117.27 0.1 1 856 . 82 PRO HA H 2.40 0.005 1 857 . 82 PRO HB2 H 1.28 0.005 2 858 . 82 PRO HB3 H 1.47 0.005 2 859 . 82 PRO HG2 H 1.66 0.005 1 860 . 82 PRO HG3 H 1.76 0.005 1 861 . 82 PRO HD2 H 3.24 0.005 1 862 . 82 PRO HD3 H 3.17 0.005 1 863 . 82 PRO C C 176.46 0.1 1 864 . 82 PRO CA C 63.34 0.1 1 865 . 82 PRO CB C 32.37 0.1 1 866 . 83 LYS H H 5.89 0.005 1 867 . 83 LYS HA H 4.22 0.005 1 868 . 83 LYS HB2 H 1.66 0.005 1 869 . 83 LYS HB3 H 1.66 0.005 1 870 . 83 LYS HG2 H 1.19 0.005 1 871 . 83 LYS HG3 H 1.19 0.005 1 872 . 83 LYS HD2 H 1.34 0.005 1 873 . 83 LYS HD3 H 1.34 0.005 1 874 . 83 LYS HE2 H 2.91 0.005 1 875 . 83 LYS HE3 H 2.91 0.005 1 876 . 83 LYS C C 173.60 0.1 1 877 . 83 LYS CA C 54.01 0.1 1 878 . 83 LYS N N 122.70 0.1 1 879 . 84 PRO HA H 4.22 0.005 1 880 . 84 PRO HB2 H 2.16 0.005 1 881 . 84 PRO HB3 H 2.50 0.005 1 882 . 84 PRO HG2 H 2.00 0.005 1 883 . 84 PRO HG3 H 2.11 0.005 1 884 . 84 PRO HD2 H 3.77 0.005 2 885 . 84 PRO HD3 H 3.64 0.005 2 886 . 84 PRO C C 174.28 0.1 1 887 . 84 PRO CA C 62.87 0.1 1 888 . 84 PRO CB C 33.95 0.1 1 889 . 85 LYS H H 8.41 0.005 1 890 . 85 LYS HA H 4.18 0.005 1 891 . 85 LYS HB2 H 1.91 0.005 2 892 . 85 LYS HB3 H 1.59 0.005 2 893 . 85 LYS HG2 H 1.27 0.005 1 894 . 85 LYS HG3 H 1.27 0.005 1 895 . 85 LYS HD2 H 1.66 0.005 1 896 . 85 LYS HD3 H 1.66 0.005 1 897 . 85 LYS HE2 H 2.94 0.005 1 898 . 85 LYS HE3 H 2.94 0.005 1 899 . 85 LYS C C 175.09 0.1 1 900 . 85 LYS CA C 54.77 0.1 1 901 . 85 LYS CB C 30.74 0.1 1 902 . 85 LYS N N 118.36 0.1 1 903 . 86 THR H H 7.31 0.005 1 904 . 86 THR HA H 4.41 0.005 1 905 . 86 THR HB H 4.19 0.005 1 906 . 86 THR HG2 H 1.47 0.005 1 907 . 86 THR C C 174.99 0.1 1 908 . 86 THR CA C 60.47 0.1 1 909 . 86 THR CB C 69.82 0.1 1 910 . 86 THR CG2 C 21.88 0.1 1 911 . 86 THR N N 116.80 0.1 1 912 . 87 ALA H H 9.23 0.005 1 913 . 87 ALA HA H 4.08 0.005 1 914 . 87 ALA HB H 1.57 0.005 1 915 . 87 ALA C C 180.75 0.1 1 916 . 87 ALA CA C 56.00 0.1 1 917 . 87 ALA CB C 17.72 0.1 1 918 . 87 ALA N N 130.86 0.1 1 919 . 88 SER H H 8.96 0.005 1 920 . 88 SER HA H 4.27 0.005 1 921 . 88 SER HB2 H 4.18 0.005 1 922 . 88 SER HB3 H 4.18 0.005 1 923 . 88 SER C C 175.76 0.1 1 924 . 88 SER CA C 60.81 0.1 1 925 . 88 SER CB C 62.26 0.1 1 926 . 88 SER N N 112.74 0.1 1 927 . 89 LEU H H 7.22 0.005 1 928 . 89 LEU HA H 3.64 0.005 1 929 . 89 LEU HB2 H 1.03 0.005 1 930 . 89 LEU HB3 H 2.01 0.005 1 931 . 89 LEU HG H 1.30 0.005 1 932 . 89 LEU HD1 H -0.22 0.005 1 933 . 89 LEU HD2 H 1.00 0.005 1 934 . 89 LEU C C 178.95 0.1 1 935 . 89 LEU CA C 55.97 0.1 1 936 . 89 LEU CB C 41.85 0.1 1 937 . 89 LEU CD1 C 20.69 0.1 1 938 . 89 LEU CD2 C 23.03 0.1 1 939 . 89 LEU N N 123.88 0.1 1 940 . 90 ILE H H 8.10 0.005 1 941 . 90 ILE HA H 3.79 0.005 1 942 . 90 ILE HB H 1.96 0.005 1 943 . 90 ILE HG12 H 1.90 0.005 2 944 . 90 ILE HG13 H 1.03 0.005 2 945 . 90 ILE HG2 H 0.94 0.005 1 946 . 90 ILE HD1 H 0.83 0.005 1 947 . 90 ILE C C 178.20 0.1 1 948 . 90 ILE CA C 66.38 0.1 1 949 . 90 ILE CB C 37.65 0.1 1 950 . 90 ILE CG2 C 16.66 0.1 1 951 . 90 ILE CD1 C 13.32 0.1 1 952 . 90 ILE N N 120.23 0.1 1 953 . 91 LYS H H 8.15 0.005 1 954 . 91 LYS HA H 3.92 0.005 1 955 . 91 LYS HB2 H 1.85 0.005 2 956 . 91 LYS HB3 H 2.03 0.005 2 957 . 91 LYS HG2 H 1.45 0.005 2 958 . 91 LYS HG3 H 1.67 0.005 2 959 . 91 LYS HD2 H 1.71 0.005 1 960 . 91 LYS HD3 H 1.71 0.005 1 961 . 91 LYS HE2 H 2.95 0.005 1 962 . 91 LYS HE3 H 2.95 0.005 1 963 . 91 LYS C C 179.43 0.1 1 964 . 91 LYS CA C 59.44 0.1 1 965 . 91 LYS CB C 32.26 0.1 1 966 . 91 LYS N N 117.65 0.1 1 967 . 92 ALA H H 8.16 0.005 1 968 . 92 ALA HA H 3.72 0.005 1 969 . 92 ALA HB H 1.53 0.005 1 970 . 92 ALA C C 179.17 0.1 1 971 . 92 ALA CA C 55.15 0.1 1 972 . 92 ALA CB C 19.53 0.1 1 973 . 92 ALA N N 122.84 0.1 1 974 . 93 TYR H H 8.28 0.005 1 975 . 93 TYR HA H 3.66 0.005 1 976 . 93 TYR HB2 H 2.98 0.005 1 977 . 93 TYR HB3 H 2.66 0.005 1 978 . 93 TYR HD1 H 6.65 0.005 1 979 . 93 TYR HD2 H 6.65 0.005 1 980 . 93 TYR C C 178.36 0.1 1 981 . 93 TYR CA C 63.37 0.1 1 982 . 93 TYR CB C 38.46 0.1 1 983 . 93 TYR N N 117.66 0.1 1 984 . 94 LYS H H 8.69 0.005 1 985 . 94 LYS HA H 3.87 0.005 1 986 . 94 LYS HB2 H 1.85 0.005 2 987 . 94 LYS HB3 H 1.66 0.005 2 988 . 94 LYS HG2 H 1.39 0.005 1 989 . 94 LYS HG3 H 1.39 0.005 1 990 . 94 LYS HD2 H 1.65 0.005 1 991 . 94 LYS HD3 H 1.65 0.005 1 992 . 94 LYS HE2 H 2.86 0.005 2 993 . 94 LYS HE3 H 2.92 0.005 2 994 . 94 LYS C C 179.11 0.1 1 995 . 94 LYS CA C 59.32 0.1 1 996 . 94 LYS CB C 31.68 0.1 1 997 . 94 LYS N N 119.24 0.1 1 998 . 95 MET H H 8.08 0.005 1 999 . 95 MET HA H 3.98 0.005 1 1000 . 95 MET HB2 H 2.12 0.005 1 1001 . 95 MET HB3 H 1.64 0.005 1 1002 . 95 MET HG2 H 2.35 0.005 1 1003 . 95 MET HG3 H 2.35 0.005 1 1004 . 95 MET HE H 2.19 0.005 1 1005 . 95 MET C C 178.76 0.1 1 1006 . 95 MET CA C 58.27 0.1 1 1007 . 95 MET CB C 31.37 0.1 1 1008 . 95 MET CE C 16.27 0.1 1 1009 . 95 MET N N 118.83 0.1 1 1010 . 96 ALA H H 8.14 0.005 1 1011 . 96 ALA HA H 3.17 0.005 1 1012 . 96 ALA HB H 1.21 0.005 1 1013 . 96 ALA C C 179.76 0.1 1 1014 . 96 ALA CA C 54.29 0.1 1 1015 . 96 ALA CB C 16.90 0.1 1 1016 . 96 ALA N N 123.33 0.1 1 1017 . 97 GLN H H 8.32 0.005 1 1018 . 97 GLN HA H 3.69 0.005 1 1019 . 97 GLN HB2 H 2.42 0.005 2 1020 . 97 GLN HB3 H 2.01 0.005 2 1021 . 97 GLN HG2 H 2.27 0.005 2 1022 . 97 GLN HG3 H 2.30 0.005 2 1023 . 97 GLN HE21 H 6.92 0.005 2 1024 . 97 GLN HE22 H 7.57 0.005 2 1025 . 97 GLN C C 176.16 0.1 1 1026 . 97 GLN CA C 58.66 0.1 1 1027 . 97 GLN CB C 28.82 0.1 1 1028 . 97 GLN N N 118.74 0.1 1 1029 . 97 GLN NE2 N 111.50 0.1 1 1030 . 98 SER H H 7.18 0.005 1 1031 . 98 SER HA H 4.45 0.005 1 1032 . 98 SER HB2 H 3.97 0.005 2 1033 . 98 SER HB3 H 3.92 0.005 2 1034 . 98 SER C C 172.82 0.1 1 1035 . 98 SER CA C 57.51 0.1 1 1036 . 98 SER CB C 63.32 0.1 1 1037 . 98 SER N N 109.65 0.1 1 1038 . 99 THR H H 7.19 0.005 1 1039 . 99 THR HA H 4.50 0.005 1 1040 . 99 THR HB H 3.82 0.005 1 1041 . 99 THR HG2 H 1.09 0.005 1 1042 . 99 THR C C 170.64 0.1 1 1043 . 99 THR CA C 58.36 0.1 1 1044 . 99 THR CB C 67.80 0.1 1 1045 . 99 THR CG2 C 21.19 0.1 1 1046 . 99 THR N N 117.50 0.1 1 1047 . 100 PRO HA H 4.09 0.005 1 1048 . 100 PRO HB2 H 2.13 0.005 2 1049 . 100 PRO HB3 H 1.92 0.005 2 1050 . 100 PRO HG2 H 1.81 0.005 1 1051 . 100 PRO HG3 H 1.88 0.005 1 1052 . 100 PRO HD2 H 3.64 0.005 1 1053 . 100 PRO HD3 H 3.27 0.005 1 1054 . 100 PRO C C 175.63 0.1 1 1055 . 100 PRO CA C 63.00 0.1 1 1056 . 100 PRO CB C 31.95 0.1 1 1057 . 101 ASP H H 7.38 0.005 1 1058 . 101 ASP HA H 4.77 0.005 1 1059 . 101 ASP HB2 H 2.86 0.005 2 1060 . 101 ASP HB3 H 3.08 0.005 2 1061 . 101 ASP C C 175.38 0.1 1 1062 . 101 ASP CA C 51.92 0.1 1 1063 . 101 ASP CB C 41.45 0.1 1 1064 . 101 ASP N N 114.74 0.1 1 1065 . 102 LEU H H 8.54 0.005 1 1066 . 102 LEU HA H 4.14 0.005 1 1067 . 102 LEU HB2 H 1.50 0.005 1 1068 . 102 LEU HB3 H 1.65 0.005 1 1069 . 102 LEU HG H 1.70 0.005 1 1070 . 102 LEU HD1 H 0.92 0.005 1 1071 . 102 LEU HD2 H 0.94 0.005 1 1072 . 102 LEU C C 179.66 0.1 1 1073 . 102 LEU CA C 56.54 0.1 1 1074 . 102 LEU CB C 41.87 0.1 1 1075 . 102 LEU CD1 C 24.69 0.1 1 1076 . 102 LEU CD2 C 24.84 0.1 1 1077 . 102 LEU N N 118.25 0.1 1 1078 . 103 ASP H H 8.23 0.005 1 1079 . 103 ASP HA H 4.36 0.005 1 1080 . 103 ASP HB2 H 2.61 0.005 1 1081 . 103 ASP HB3 H 2.61 0.005 1 1082 . 103 ASP C C 177.85 0.1 1 1083 . 103 ASP CA C 56.10 0.1 1 1084 . 103 ASP CB C 39.70 0.1 1 1085 . 103 ASP N N 118.30 0.1 1 1086 . 104 SER H H 7.80 0.005 1 1087 . 104 SER HA H 4.40 0.005 1 1088 . 104 SER HB2 H 3.95 0.005 2 1089 . 104 SER HB3 H 4.13 0.005 2 1090 . 104 SER C C 173.72 0.1 1 1091 . 104 SER CA C 59.29 0.1 1 1092 . 104 SER CB C 63.17 0.1 1 1093 . 104 SER N N 113.36 0.1 1 1094 . 105 LEU H H 7.48 0.005 1 1095 . 105 LEU HA H 4.26 0.005 1 1096 . 105 LEU HB2 H 1.55 0.005 2 1097 . 105 LEU HB3 H 1.88 0.005 2 1098 . 105 LEU HG H 1.55 0.005 1 1099 . 105 LEU HD1 H 0.96 0.005 1 1100 . 105 LEU HD2 H 0.89 0.005 1 1101 . 105 LEU C C 176.21 0.1 1 1102 . 105 LEU CA C 54.71 0.1 1 1103 . 105 LEU CB C 42.22 0.1 1 1104 . 105 LEU CD1 C 24.02 0.1 1 1105 . 105 LEU CD2 C 25.01 0.1 1 1106 . 105 LEU N N 122.72 0.1 1 1107 . 106 SER H H 8.22 0.005 1 1108 . 106 SER HA H 4.59 0.005 1 1109 . 106 SER HB2 H 3.82 0.005 2 1110 . 106 SER HB3 H 3.80 0.005 2 1111 . 106 SER C C 174.02 0.1 1 1112 . 106 SER CA C 56.70 0.1 1 1113 . 106 SER CB C 63.15 0.1 1 1114 . 106 SER N N 118.83 0.1 1 1115 . 107 VAL H H 8.22 0.005 1 1116 . 107 VAL HA H 4.41 0.005 1 1117 . 107 VAL HB H 2.13 0.005 1 1118 . 107 VAL HG1 H 0.96 0.005 1 1119 . 107 VAL HG2 H 0.90 0.005 1 1120 . 107 VAL C C 174.25 0.1 1 1121 . 107 VAL CA C 59.27 0.1 1 1122 . 107 VAL CB C 32.28 0.1 1 1123 . 107 VAL CG1 C 20.67 0.1 1 1124 . 107 VAL CG2 C 19.60 0.1 1 1125 . 107 VAL N N 122.95 0.1 1 1126 . 108 PRO HA H 4.46 0.005 1 1127 . 108 PRO HB2 H 2.28 0.005 2 1128 . 108 PRO HB3 H 1.99 0.005 2 1129 . 108 PRO HG2 H 2.03 0.005 2 1130 . 108 PRO HG3 H 2.08 0.005 2 1131 . 108 PRO HD2 H 3.78 0.005 2 1132 . 108 PRO HD3 H 3.75 0.005 2 1133 . 108 PRO C C 175.80 0.1 1 1134 . 108 PRO CA C 62.79 0.1 1 1135 . 108 PRO CB C 31.52 0.1 1 1136 . 109 SER H H 8.04 0.005 1 1137 . 109 SER HA H 4.24 0.005 1 1138 . 109 SER HB2 H 3.82 0.005 1 1139 . 109 SER HB3 H 3.82 0.005 1 1140 . 109 SER C C 178.87 0.1 1 1141 . 109 SER CA C 59.39 0.1 1 1142 . 109 SER CB C 64.52 0.1 1 1143 . 109 SER N N 121.60 0.1 1 stop_ save_