data_5324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letters to the Editor: 1H, 15N and 13C assignments of the regulatory domains of a calcium-dependent protein kinase (CDPK) ; _BMRB_accession_number 5324 _BMRB_flat_file_name bmr5324.str _Entry_type original _Submission_date 2002-03-17 _Accession_date 2002-03-18 _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 Christodoulou John . . 2 Hu Haitao . . 3 Chung John . . 4 Rance Mark . . 5 Harper Jeffrey F . 6 Chazin Walter J . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 847 "13C chemical shifts" 452 "15N chemical shifts" 160 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-23 original author . stop_ _Original_release_date 2002-08-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letters to the Editor: 1H, 15N and 13C assignments of the regulatory domains of a calcium-dependent protein kinase (CDPK) ; _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 Christodoulou John . . 2 Hu Haitao . . 3 Chung John . . 4 Rance Mark . . 5 Harper Jeffrey F . 6 Chazin Walter J . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 249 _Page_last 250 _Year 2002 _Details . loop_ _Keyword 'calcium-binding proteins' 'calcium-dependent protein kinase' 'NMR assignments' stop_ save_ ################################## # Molecular system description # ################################## save_system_CDPK _Saveframe_category molecular_system _Mol_system_name 'Calcium-Dependent Protein Kinase regulatory domains' _Abbreviation_common CDPK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CDPK(428-594) $J-CaM-LD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_J-CaM-LD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CDPK(428-594) _Abbreviation_common J-CaM-LD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 170 _Mol_residue_sequence ; GSHMKQFSAMNKFKKMALRV IAESLSEEEIAGLKEMFNMI DADKSGQITFEELKAGLKRV GANLKESEILDLMQAADVDN SGTIDYKEFIAATLHLNKIE REDHLFAAFTYFDKDGSGYI TPDELQQACEEFGVEDVRIE ELMRDVDQDNDGRIDYNEFV AMMQKGSITG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LYS 6 GLN 7 PHE 8 SER 9 ALA 10 MET 11 ASN 12 LYS 13 PHE 14 LYS 15 LYS 16 MET 17 ALA 18 LEU 19 ARG 20 VAL 21 ILE 22 ALA 23 GLU 24 SER 25 LEU 26 SER 27 GLU 28 GLU 29 GLU 30 ILE 31 ALA 32 GLY 33 LEU 34 LYS 35 GLU 36 MET 37 PHE 38 ASN 39 MET 40 ILE 41 ASP 42 ALA 43 ASP 44 LYS 45 SER 46 GLY 47 GLN 48 ILE 49 THR 50 PHE 51 GLU 52 GLU 53 LEU 54 LYS 55 ALA 56 GLY 57 LEU 58 LYS 59 ARG 60 VAL 61 GLY 62 ALA 63 ASN 64 LEU 65 LYS 66 GLU 67 SER 68 GLU 69 ILE 70 LEU 71 ASP 72 LEU 73 MET 74 GLN 75 ALA 76 ALA 77 ASP 78 VAL 79 ASP 80 ASN 81 SER 82 GLY 83 THR 84 ILE 85 ASP 86 TYR 87 LYS 88 GLU 89 PHE 90 ILE 91 ALA 92 ALA 93 THR 94 LEU 95 HIS 96 LEU 97 ASN 98 LYS 99 ILE 100 GLU 101 ARG 102 GLU 103 ASP 104 HIS 105 LEU 106 PHE 107 ALA 108 ALA 109 PHE 110 THR 111 TYR 112 PHE 113 ASP 114 LYS 115 ASP 116 GLY 117 SER 118 GLY 119 TYR 120 ILE 121 THR 122 PRO 123 ASP 124 GLU 125 LEU 126 GLN 127 GLN 128 ALA 129 CYS 130 GLU 131 GLU 132 PHE 133 GLY 134 VAL 135 GLU 136 ASP 137 VAL 138 ARG 139 ILE 140 GLU 141 GLU 142 LEU 143 MET 144 ARG 145 ASP 146 VAL 147 ASP 148 GLN 149 ASP 150 ASN 151 ASP 152 GLY 153 ARG 154 ILE 155 ASP 156 TYR 157 ASN 158 GLU 159 PHE 160 VAL 161 ALA 162 MET 163 MET 164 GLN 165 LYS 166 GLY 167 SER 168 ILE 169 THR 170 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 DBJ BAB08991 "calcium-dependent protein kinase [Arabidopsis thaliana]" 99.41 610 99.41 99.41 1.54e-112 DBJ BAC43300 "putative calcium-dependent protein kinase [Arabidopsis thaliana]" 99.41 610 99.41 99.41 1.54e-112 EMBL CDX70192 "BnaA10g25410D [Brassica napus]" 99.41 572 98.22 99.41 8.21e-112 EMBL CDX80925 "BnaC03g01790D [Brassica napus]" 99.41 573 97.63 98.22 3.34e-110 EMBL CDX98791 "BnaC09g50440D [Brassica napus]" 99.41 573 97.63 98.82 5.00e-111 EMBL CDY11313 "BnaA03g01490D [Brassica napus]" 99.41 588 98.22 99.41 2.25e-111 GB AAA32761 "calcium-dependent protein kinase [Arabidopsis thaliana]" 99.41 610 99.41 99.41 1.54e-112 GB AAO64867 "At5g04870 [Arabidopsis thaliana]" 99.41 610 99.41 99.41 1.54e-112 GB ABE73345 "putative calcium-dependent protein kinase 2 [Isatis tinctoria]" 99.41 625 98.82 99.41 1.70e-112 GB ABE73346 "putative calcium-dependent protein kinase 2 [Isatis tinctoria]" 99.41 625 98.82 99.41 1.70e-112 GB AED90798 "calcium dependent protein kinase 1 [Arabidopsis thaliana]" 99.41 610 99.41 99.41 1.54e-112 REF NP_196107 "calcium dependent protein kinase 1 [Arabidopsis thaliana]" 99.41 610 99.41 99.41 1.54e-112 REF XP_002873173 "calcium-dependent protein kinase isoform ak1 [Arabidopsis lyrata subsp. lyrata]" 99.41 610 99.41 99.41 1.27e-112 REF XP_006287286 "hypothetical protein CARUB_v10000481mg [Capsella rubella]" 99.41 618 99.41 99.41 1.40e-112 REF XP_006398940 "hypothetical protein EUTSA_v10012990mg [Eutrema salsugineum]" 99.41 613 97.63 98.82 8.31e-111 REF XP_009122558 "PREDICTED: calcium-dependent protein kinase 1 [Brassica rapa]" 99.41 591 98.22 99.41 7.31e-112 SP Q06850 "RecName: Full=Calcium-dependent protein kinase 1; Short=AtCDPK 1; Short=CDPK 1; AltName: Full=Calcium-dependent protein kinase " 99.41 610 99.41 99.41 1.54e-112 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $J-CaM-LD 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $J-CaM-LD '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 $J-CaM-LD . mM 0.5 1.0 . 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 $J-CaM-LD . mM 0.5 1.0 [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 $J-CaM-LD . mM 0.5 1.0 '[U-13C; U-15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $J-CaM-LD . mM 0.5 1.0 '[U-13C; U-15N; U-2H]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $J-CaM-LD . mM 0.5 1.0 [U-15N]-Lys stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $J-CaM-LD . mM 0.5 1.0 '[U-13C]; [U-15N]-Lys' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _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 7.0 0.1 n/a temperature 310 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.0 . indirect . . . 0.404808636 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_CDPK_C _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 CDPK(428-594) _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 . 3 HIS CB C 27.204 0.05 1 2 . 3 HIS HA H 4.251 0.02 1 3 . 3 HIS HB2 H 3.070 0.02 2 4 . 3 HIS HB3 H 3.109 0.02 2 5 . 3 HIS HD2 H 7.060 0.02 1 6 . 4 MET CA C 49.812 0.05 1 7 . 4 MET CB C 36.056 0.05 1 8 . 4 MET HA H 4.716 0.02 1 9 . 4 MET HB2 H 2.970 0.02 2 10 . 4 MET HB3 H 2.672 0.02 2 11 . 5 LYS CA C 51.654 0.05 1 12 . 5 LYS CB C 29.186 0.05 1 13 . 5 LYS H H 8.114 0.02 1 14 . 5 LYS HA H 4.157 0.02 1 15 . 5 LYS HB2 H 1.753 0.02 1 16 . 5 LYS HB3 H 1.753 0.02 1 17 . 5 LYS HG2 H 1.337 0.02 1 18 . 5 LYS HG3 H 1.337 0.02 1 19 . 5 LYS HE2 H 2.913 0.02 2 20 . 5 LYS N N 119.395 0.05 1 21 . 6 GLN HE21 H 7.314 0.02 1 22 . 6 GLN HE22 H 6.801 0.02 1 23 . 6 GLN NE2 N 110.448 0.05 1 24 . 11 ASN CA C 52.462 0.05 1 25 . 11 ASN CB C 35.090 0.05 1 26 . 11 ASN HA H 4.497 0.02 1 27 . 11 ASN HB2 H 2.816 0.02 2 28 . 11 ASN HB3 H 2.909 0.02 2 29 . 12 LYS CA C 54.934 0.05 1 30 . 12 LYS CB C 34.862 0.05 1 31 . 12 LYS H H 8.246 0.02 1 32 . 12 LYS HA H 4.412 0.02 1 33 . 12 LYS HB2 H 2.433 0.02 2 34 . 12 LYS HB3 H 1.380 0.02 2 35 . 12 LYS N N 120.617 0.05 1 36 . 13 PHE CA C 54.886 0.05 1 37 . 13 PHE CB C 35.455 0.05 1 38 . 13 PHE CD1 C 128.954 0.05 1 39 . 13 PHE CE1 C 127.881 0.05 1 40 . 13 PHE CZ C 131.853 0.05 1 41 . 13 PHE CE2 C 127.881 0.05 1 42 . 13 PHE CD2 C 128.954 0.05 1 43 . 13 PHE HA H 4.710 0.02 1 44 . 13 PHE HB2 H 3.348 0.02 2 45 . 13 PHE HB3 H 3.029 0.02 2 46 . 13 PHE HD1 H 7.192 0.02 1 47 . 13 PHE HE1 H 6.441 0.02 1 48 . 13 PHE HZ H 6.910 0.02 1 49 . 13 PHE HE2 H 6.441 0.02 1 50 . 13 PHE HD2 H 7.192 0.02 1 51 . 14 LYS CA C 57.161 0.05 1 52 . 14 LYS CB C 28.990 0.05 1 53 . 14 LYS H H 8.438 0.02 1 54 . 14 LYS HA H 3.570 0.02 1 55 . 14 LYS HB2 H 1.863 0.02 2 56 . 14 LYS HB3 H 1.739 0.02 2 57 . 14 LYS HG2 H 1.476 0.02 2 58 . 14 LYS HG3 H 1.205 0.02 2 59 . 14 LYS HD2 H 1.038 0.02 1 60 . 14 LYS HD3 H 1.038 0.02 1 61 . 14 LYS N N 120.216 0.05 1 62 . 15 LYS CA C 57.015 0.05 1 63 . 15 LYS CB C 28.806 0.05 1 64 . 15 LYS CD C 25.734 0.05 1 65 . 15 LYS H H 7.847 0.02 1 66 . 15 LYS HA H 3.832 0.02 1 67 . 15 LYS HB2 H 1.940 0.02 2 68 . 15 LYS HB3 H 1.615 0.02 2 69 . 15 LYS HG2 H 1.420 0.02 1 70 . 15 LYS HG3 H 1.420 0.02 1 71 . 15 LYS HD2 H 1.930 0.02 1 72 . 15 LYS HD3 H 1.930 0.02 1 73 . 15 LYS N N 116.495 0.05 1 74 . 16 MET CA C 56.337 0.05 1 75 . 16 MET H H 7.598 0.02 1 76 . 16 MET HA H 3.767 0.02 1 77 . 16 MET N N 118.980 0.05 1 78 . 17 ALA CA C 52.262 0.05 1 79 . 17 ALA CB C 15.278 0.05 1 80 . 17 ALA H H 8.246 0.02 1 81 . 17 ALA HA H 4.128 0.02 1 82 . 17 ALA HB H 1.429 0.02 1 83 . 17 ALA N N 120.565 0.05 1 84 . 18 LEU CA C 54.521 0.05 1 85 . 18 LEU CB C 37.165 0.05 1 86 . 18 LEU CD1 C 21.750 0.05 1 87 . 18 LEU CD2 C 19.571 0.05 1 88 . 18 LEU H H 8.404 0.02 1 89 . 18 LEU HA H 3.889 0.02 1 90 . 18 LEU HB2 H 1.853 0.02 2 91 . 18 LEU HB3 H 1.334 0.02 2 92 . 18 LEU HD1 H 0.660 0.02 2 93 . 18 LEU HD2 H 0.587 0.02 2 94 . 18 LEU N N 116.244 0.05 1 95 . 19 ARG CA C 55.986 0.05 1 96 . 19 ARG CB C 25.380 0.05 1 97 . 19 ARG CG C 23.578 0.05 1 98 . 19 ARG CD C 40.096 0.05 1 99 . 19 ARG H H 7.481 0.02 1 100 . 19 ARG HA H 3.938 0.02 1 101 . 19 ARG HB2 H 2.056 0.02 2 102 . 19 ARG HB3 H 1.910 0.02 2 103 . 19 ARG HG2 H 1.506 0.02 2 104 . 19 ARG HG3 H 1.741 0.02 2 105 . 19 ARG HD2 H 2.850 0.02 2 106 . 19 ARG HD3 H 3.138 0.02 2 107 . 19 ARG N N 120.124 0.05 1 108 . 20 VAL CA C 62.625 0.05 1 109 . 20 VAL CB C 27.832 0.05 1 110 . 20 VAL H H 7.465 0.02 1 111 . 20 VAL HA H 3.390 0.02 1 112 . 20 VAL HB H 2.089 0.02 1 113 . 20 VAL HG1 H 0.509 0.02 2 114 . 20 VAL HG2 H 0.513 0.02 2 115 . 20 VAL N N 118.961 0.05 1 116 . 21 ILE CA C 62.197 0.05 1 117 . 21 ILE CB C 33.946 0.05 1 118 . 21 ILE CG1 C 26.393 0.05 1 119 . 21 ILE CG2 C 13.886 0.05 1 120 . 21 ILE CD1 C 10.592 0.05 1 121 . 21 ILE H H 8.059 0.02 1 122 . 21 ILE HA H 3.467 0.02 1 123 . 21 ILE HB H 1.953 0.02 1 124 . 21 ILE HG12 H 1.743 0.02 1 125 . 21 ILE HG13 H 1.743 0.02 1 126 . 21 ILE HG2 H 0.753 0.02 1 127 . 21 ILE HD1 H 0.542 0.02 1 128 . 21 ILE N N 120.413 0.05 1 129 . 22 ALA CA C 51.929 0.05 1 130 . 22 ALA CB C 14.416 0.05 1 131 . 22 ALA H H 8.215 0.02 1 132 . 22 ALA HA H 3.716 0.02 1 133 . 22 ALA HB H 1.398 0.02 1 134 . 22 ALA N N 121.098 0.05 1 135 . 23 GLU CA C 54.236 0.05 1 136 . 23 GLU CB C 25.653 0.05 1 137 . 23 GLU CG C 33.188 0.05 1 138 . 23 GLU H H 7.573 0.02 1 139 . 23 GLU HA H 4.140 0.02 1 140 . 23 GLU HB2 H 2.176 0.02 2 141 . 23 GLU HB3 H 1.947 0.02 2 142 . 23 GLU HG2 H 2.462 0.02 2 143 . 23 GLU HG3 H 2.298 0.02 2 144 . 23 GLU N N 113.900 0.05 1 145 . 24 SER CA C 55.468 0.05 1 146 . 24 SER CB C 60.962 0.05 1 147 . 24 SER H H 7.755 0.02 1 148 . 24 SER HA H 4.521 0.02 1 149 . 24 SER HB2 H 3.940 0.02 1 150 . 24 SER HB3 H 3.940 0.02 1 151 . 24 SER N N 114.379 0.05 1 152 . 25 LEU CA C 51.923 0.05 1 153 . 25 LEU CB C 38.678 0.05 1 154 . 25 LEU CD1 C 22.973 0.05 1 155 . 25 LEU CD2 C 18.993 0.05 1 156 . 25 LEU H H 6.949 0.02 1 157 . 25 LEU HA H 4.244 0.02 1 158 . 25 LEU HB2 H 1.737 0.02 2 159 . 25 LEU HB3 H 1.413 0.02 2 160 . 25 LEU HG H 1.948 0.02 1 161 . 25 LEU HD1 H 0.705 0.02 2 162 . 25 LEU HD2 H 0.494 0.02 2 163 . 25 LEU N N 121.093 0.05 1 164 . 26 SER CA C 54.416 0.05 1 165 . 26 SER CB C 62.176 0.05 1 166 . 26 SER H H 9.091 0.02 1 167 . 26 SER HA H 4.424 0.02 1 168 . 26 SER HB2 H 4.149 0.02 1 169 . 26 SER HB3 H 4.149 0.02 1 170 . 26 SER N N 117.984 0.05 1 171 . 27 GLU CA C 56.570 0.05 1 172 . 27 GLU CB C 25.594 0.05 1 173 . 27 GLU CG C 33.205 0.05 1 174 . 27 GLU H H 8.865 0.02 1 175 . 27 GLU HA H 4.013 0.02 1 176 . 27 GLU HB2 H 2.079 0.02 2 177 . 27 GLU HB3 H 2.410 0.02 2 178 . 27 GLU HG2 H 2.347 0.02 2 179 . 27 GLU HG3 H 2.410 0.02 2 180 . 27 GLU N N 120.485 0.05 1 181 . 28 GLU CA C 56.161 0.05 1 182 . 28 GLU CB C 25.832 0.05 1 183 . 28 GLU CG C 33.293 0.05 1 184 . 28 GLU H H 8.700 0.02 1 185 . 28 GLU HA H 4.151 0.02 1 186 . 28 GLU HB2 H 2.047 0.02 1 187 . 28 GLU HB3 H 2.047 0.02 1 188 . 28 GLU HG2 H 2.365 0.02 1 189 . 28 GLU HG3 H 2.365 0.02 1 190 . 28 GLU N N 118.663 0.05 1 191 . 29 GLU CA C 55.627 0.05 1 192 . 29 GLU CB C 26.737 0.05 1 193 . 29 GLU H H 7.809 0.02 1 194 . 29 GLU HA H 4.109 0.02 1 195 . 29 GLU HB2 H 2.447 0.02 2 196 . 29 GLU HB3 H 2.332 0.02 2 197 . 29 GLU HG2 H 2.001 0.02 1 198 . 29 GLU HG3 H 2.001 0.02 1 199 . 29 GLU N N 120.743 0.05 1 200 . 30 ILE CA C 60.292 0.05 1 201 . 30 ILE CG1 C 25.451 0.05 1 202 . 30 ILE CG2 C 14.325 0.05 1 203 . 30 ILE CD1 C 9.463 0.05 1 204 . 30 ILE HA H 3.896 0.02 1 205 . 30 ILE HB H 1.649 0.02 1 206 . 30 ILE HG12 H 0.987 0.02 1 207 . 30 ILE HG13 H 0.987 0.02 1 208 . 31 ALA CA C 52.161 0.05 1 209 . 31 ALA CB C 13.964 0.05 1 210 . 31 ALA H H 8.059 0.02 1 211 . 31 ALA HA H 4.123 0.02 1 212 . 31 ALA HB H 1.534 0.02 1 213 . 31 ALA N N 122.994 0.05 1 214 . 32 GLY CA C 43.582 0.05 1 215 . 32 GLY H H 8.043 0.02 1 216 . 32 GLY HA2 H 4.029 0.02 1 217 . 32 GLY HA3 H 4.029 0.02 1 218 . 32 GLY N N 105.336 0.05 1 219 . 33 LEU CA C 54.771 0.05 1 220 . 33 LEU CB C 38.113 0.05 1 221 . 33 LEU CD1 C 22.995 0.05 1 222 . 33 LEU CD2 C 20.352 0.05 1 223 . 33 LEU H H 7.980 0.02 1 224 . 33 LEU HA H 4.399 0.02 1 225 . 33 LEU HB2 H 1.641 0.02 2 226 . 33 LEU HB3 H 2.195 0.02 2 227 . 33 LEU HG H 1.883 0.02 1 228 . 33 LEU HD1 H 0.914 0.02 1 229 . 33 LEU HD2 H 0.914 0.02 1 230 . 33 LEU N N 123.759 0.05 1 231 . 34 LYS CA C 56.747 0.05 1 232 . 34 LYS CB C 28.025 0.05 1 233 . 34 LYS CG C 22.004 0.05 1 234 . 34 LYS CD C 25.780 0.05 1 235 . 34 LYS CE C 38.247 0.05 1 236 . 34 LYS H H 8.708 0.02 1 237 . 34 LYS HA H 4.022 0.02 1 238 . 34 LYS HB2 H 1.919 0.02 1 239 . 34 LYS HB3 H 1.919 0.02 1 240 . 34 LYS HG2 H 1.260 0.02 1 241 . 34 LYS HG3 H 1.260 0.02 1 242 . 34 LYS HD2 H 1.454 0.02 1 243 . 34 LYS HD3 H 1.454 0.02 1 244 . 34 LYS HE2 H 2.674 0.02 1 245 . 34 LYS HE3 H 2.674 0.02 1 246 . 34 LYS N N 121.114 0.05 1 247 . 35 GLU CA C 56.069 0.05 1 248 . 35 GLU CB C 25.506 0.05 1 249 . 35 GLU CG C 32.908 0.05 1 250 . 35 GLU H H 7.872 0.02 1 251 . 35 GLU HA H 4.121 0.02 1 252 . 35 GLU HB2 H 2.169 0.02 2 253 . 35 GLU HB3 H 2.359 0.02 2 254 . 35 GLU HG2 H 2.355 0.02 1 255 . 35 GLU HG3 H 2.355 0.02 1 256 . 35 GLU N N 118.181 0.05 1 257 . 36 MET CA C 55.996 0.05 1 258 . 36 MET CB C 29.759 0.05 1 259 . 36 MET H H 7.848 0.02 1 260 . 36 MET HA H 4.128 0.02 1 261 . 36 MET HB2 H 2.277 0.02 2 262 . 36 MET HB3 H 2.508 0.02 2 263 . 36 MET N N 119.440 0.05 1 264 . 37 PHE CA C 58.651 0.05 1 265 . 37 PHE CB C 35.202 0.05 1 266 . 37 PHE CD1 C 129.745 0.05 1 267 . 37 PHE CD2 C 129.745 0.05 1 268 . 37 PHE H H 8.669 0.02 1 269 . 37 PHE HB2 H 3.144 0.02 2 270 . 37 PHE HB3 H 2.787 0.02 2 271 . 37 PHE HD1 H 6.781 0.02 1 272 . 37 PHE HE1 H 7.104 0.02 1 273 . 37 PHE HZ H 7.155 0.02 1 274 . 37 PHE HE2 H 7.104 0.02 1 275 . 37 PHE HD2 H 6.781 0.02 1 276 . 37 PHE N N 120.232 0.05 1 277 . 38 ASN CA C 52.193 0.05 1 278 . 38 ASN CB C 34.606 0.05 1 279 . 38 ASN H H 8.239 0.02 1 280 . 38 ASN HA H 4.219 0.02 1 281 . 38 ASN HB2 H 2.874 0.02 2 282 . 38 ASN HB3 H 2.725 0.02 2 283 . 38 ASN HD21 H 7.501 0.02 1 284 . 38 ASN HD22 H 6.729 0.02 1 285 . 38 ASN N N 115.323 0.05 1 286 . 38 ASN ND2 N 110.911 0.05 1 287 . 39 MET CA C 54.681 0.05 1 288 . 39 MET CB C 28.611 0.05 1 289 . 39 MET H H 7.622 0.02 1 290 . 39 MET HB2 H 2.450 0.02 2 291 . 39 MET HB3 H 2.667 0.02 2 292 . 39 MET HE H 2.192 0.02 1 293 . 39 MET N N 117.722 0.05 1 294 . 40 ILE CA C 60.535 0.05 1 295 . 40 ILE CB C 33.921 0.05 1 296 . 40 ILE CG2 C 15.659 0.05 1 297 . 40 ILE CD1 C 9.934 0.05 1 298 . 40 ILE H H 7.503 0.02 1 299 . 40 ILE HA H 3.605 0.02 1 300 . 40 ILE HB H 1.930 0.02 1 301 . 40 ILE HG12 H 1.379 0.02 2 302 . 40 ILE HG13 H 0.776 0.02 2 303 . 40 ILE HG2 H 0.643 0.02 1 304 . 40 ILE HD1 H 0.196 0.02 1 305 . 40 ILE N N 118.331 0.05 1 306 . 41 ASP CA C 49.419 0.05 1 307 . 41 ASP CB C 34.862 0.05 1 308 . 41 ASP H H 8.068 0.02 1 309 . 41 ASP HB2 H 2.365 0.02 2 310 . 41 ASP HB3 H 1.312 0.02 2 311 . 41 ASP N N 120.338 0.05 1 312 . 42 ALA CA C 51.680 0.05 1 313 . 42 ALA CB C 15.478 0.05 1 314 . 42 ALA H H 7.714 0.02 1 315 . 42 ALA HA H 3.991 0.02 1 316 . 42 ALA HB H 1.454 0.02 1 317 . 42 ALA N N 128.876 0.05 1 318 . 43 ASP CA C 49.156 0.05 1 319 . 43 ASP CB C 35.881 0.05 1 320 . 43 ASP H H 7.724 0.02 1 321 . 43 ASP HA H 4.559 0.02 1 322 . 43 ASP HB2 H 3.076 0.02 2 323 . 43 ASP HB3 H 2.620 0.02 2 324 . 43 ASP N N 113.002 0.05 1 325 . 44 LYS CA C 53.323 0.05 1 326 . 44 LYS CB C 24.840 0.05 1 327 . 44 LYS CG C 21.373 0.05 1 328 . 44 LYS CE C 39.339 0.05 1 329 . 44 LYS H H 8.122 0.02 1 330 . 44 LYS HA H 3.901 0.02 1 331 . 44 LYS HB2 H 1.951 0.02 1 332 . 44 LYS HB3 H 1.951 0.02 1 333 . 44 LYS HG2 H 1.364 0.02 1 334 . 44 LYS HG3 H 1.364 0.02 1 335 . 44 LYS HD2 H 1.636 0.02 2 336 . 44 LYS HD3 H 1.736 0.02 2 337 . 44 LYS HE2 H 2.976 0.02 1 338 . 44 LYS HE3 H 2.976 0.02 1 339 . 44 LYS N N 115.049 0.05 1 340 . 45 SER CA C 56.315 0.05 1 341 . 45 SER CB C 61.514 0.05 1 342 . 45 SER H H 8.269 0.02 1 343 . 45 SER HA H 4.247 0.02 1 344 . 45 SER HB2 H 3.900 0.02 1 345 . 45 SER HB3 H 3.900 0.02 1 346 . 45 SER N N 114.855 0.05 1 347 . 46 GLY H H 10.960 0.02 1 348 . 46 GLY HA2 H 4.520 0.02 2 349 . 46 GLY HA3 H 3.681 0.02 2 350 . 46 GLY N N 116.112 0.05 1 351 . 47 GLN CA C 50.531 0.05 1 352 . 47 GLN CB C 27.866 0.05 1 353 . 47 GLN CG C 29.471 0.05 1 354 . 47 GLN H H 7.621 0.02 1 355 . 47 GLN HA H 4.830 0.02 1 356 . 47 GLN HB2 H 1.916 0.02 2 357 . 47 GLN HB3 H 1.709 0.02 2 358 . 47 GLN HG2 H 2.375 0.02 2 359 . 47 GLN HG3 H 2.181 0.02 2 360 . 47 GLN HE21 H 7.561 0.02 1 361 . 47 GLN HE22 H 6.963 0.02 1 362 . 47 GLN N N 114.500 0.05 1 363 . 47 GLN NE2 N 113.036 0.05 1 364 . 48 ILE CA C 57.197 0.05 1 365 . 48 ILE CB C 35.721 0.05 1 366 . 48 ILE CG1 C 24.827 0.05 1 367 . 48 ILE CG2 C 15.216 0.05 1 368 . 48 ILE CD1 C 11.703 0.05 1 369 . 48 ILE H H 9.819 0.02 1 370 . 48 ILE HA H 4.861 0.02 1 371 . 48 ILE HB H 1.878 0.02 1 372 . 48 ILE HG12 H 1.083 0.02 1 373 . 48 ILE HG13 H 1.083 0.02 1 374 . 48 ILE HG2 H 0.871 0.02 1 375 . 48 ILE HD1 H 0.191 0.02 1 376 . 48 ILE N N 128.574 0.05 1 377 . 49 THR CA C 56.774 0.05 1 378 . 49 THR CB C 67.833 0.05 1 379 . 49 THR CG2 C 18.874 0.05 1 380 . 49 THR H H 8.803 0.02 1 381 . 49 THR HA H 4.600 0.02 1 382 . 49 THR HB H 4.890 0.02 1 383 . 49 THR HG2 H 1.266 0.02 1 384 . 49 THR N N 119.055 0.05 1 385 . 50 PHE CA C 58.471 0.05 1 386 . 50 PHE CB C 35.224 0.05 1 387 . 50 PHE H H 9.435 0.02 1 388 . 50 PHE HA H 4.362 0.02 1 389 . 50 PHE HB2 H 3.045 0.02 2 390 . 50 PHE HB3 H 3.351 0.02 2 391 . 50 PHE HD1 H 7.202 0.02 1 392 . 50 PHE HD2 H 7.202 0.02 1 393 . 50 PHE N N 122.028 0.05 1 394 . 51 GLU CA C 56.817 0.05 1 395 . 51 GLU CB C 25.130 0.05 1 396 . 51 GLU CG C 33.536 0.05 1 397 . 51 GLU H H 8.777 0.02 1 398 . 51 GLU HA H 3.676 0.02 1 399 . 51 GLU HB2 H 2.000 0.02 2 400 . 51 GLU HB3 H 1.945 0.02 2 401 . 51 GLU HG2 H 2.449 0.02 1 402 . 51 GLU HG3 H 2.449 0.02 1 403 . 51 GLU N N 116.322 0.05 1 404 . 52 GLU CA C 55.544 0.05 1 405 . 52 GLU CB C 26.168 0.05 1 406 . 52 GLU CG C 33.909 0.05 1 407 . 52 GLU H H 7.636 0.02 1 408 . 52 GLU HA H 4.098 0.02 1 409 . 52 GLU HB2 H 2.324 0.02 2 410 . 52 GLU HB3 H 2.258 0.02 2 411 . 52 GLU HG2 H 2.646 0.02 2 412 . 52 GLU HG3 H 2.486 0.02 2 413 . 52 GLU N N 118.748 0.05 1 414 . 53 LEU CA C 54.765 0.05 1 415 . 53 LEU CB C 37.561 0.05 1 416 . 53 LEU CG C 22.959 0.05 1 417 . 53 LEU CD1 C 19.262 0.05 1 418 . 53 LEU H H 8.747 0.02 1 419 . 53 LEU HA H 3.806 0.02 1 420 . 53 LEU HB2 H 1.934 0.02 2 421 . 53 LEU HB3 H 1.438 0.02 2 422 . 53 LEU HD1 H 0.880 0.02 1 423 . 53 LEU HD2 H 0.880 0.02 1 424 . 53 LEU N N 123.245 0.05 1 425 . 54 LYS CA C 56.760 0.05 1 426 . 54 LYS CB C 28.360 0.05 1 427 . 54 LYS CG C 21.413 0.05 1 428 . 54 LYS CD C 26.385 0.05 1 429 . 54 LYS CE C 38.031 0.05 1 430 . 54 LYS H H 8.293 0.02 1 431 . 54 LYS HA H 3.704 0.02 1 432 . 54 LYS HB2 H 1.548 0.02 1 433 . 54 LYS HB3 H 1.548 0.02 1 434 . 54 LYS HG2 H 1.355 0.02 1 435 . 54 LYS HG3 H 1.355 0.02 1 436 . 54 LYS HD2 H 1.140 0.02 1 437 . 54 LYS HD3 H 1.140 0.02 1 438 . 54 LYS HE2 H 2.980 0.02 1 439 . 54 LYS HE3 H 2.980 0.02 1 440 . 54 LYS N N 117.262 0.05 1 441 . 55 ALA CA C 51.141 0.05 1 442 . 55 ALA CB C 14.871 0.05 1 443 . 55 ALA H H 7.393 0.02 1 444 . 55 ALA HA H 4.150 0.02 1 445 . 55 ALA HB H 1.443 0.02 1 446 . 55 ALA N N 118.705 0.05 1 447 . 56 GLY CA C 43.786 0.05 1 448 . 56 GLY H H 8.630 0.02 1 449 . 56 GLY HA2 H 3.957 0.02 2 450 . 56 GLY HA3 H 3.656 0.02 2 451 . 56 GLY N N 106.420 0.05 1 452 . 57 LEU CA C 54.240 0.05 1 453 . 57 LEU CB C 36.143 0.05 1 454 . 57 LEU CD1 C 18.640 0.05 1 455 . 57 LEU CD2 C 23.364 0.05 1 456 . 57 LEU H H 8.443 0.02 1 457 . 57 LEU HA H 4.158 0.02 1 458 . 57 LEU HB2 H 1.853 0.02 2 459 . 57 LEU HB3 H 1.520 0.02 2 460 . 57 LEU HG H 1.229 0.02 1 461 . 57 LEU HD1 H 0.753 0.02 2 462 . 57 LEU HD2 H 0.687 0.02 2 463 . 57 LEU N N 120.551 0.05 1 464 . 58 LYS CA C 55.645 0.05 1 465 . 58 LYS CB C 27.975 0.05 1 466 . 58 LYS CG C 21.451 0.05 1 467 . 58 LYS CD C 25.734 0.05 1 468 . 58 LYS H H 7.400 0.02 1 469 . 58 LYS HA H 4.162 0.02 1 470 . 58 LYS HB2 H 1.912 0.02 2 471 . 58 LYS HB3 H 1.719 0.02 2 472 . 58 LYS HG2 H 1.501 0.02 1 473 . 58 LYS HG3 H 1.501 0.02 1 474 . 58 LYS HE2 H 2.920 0.02 1 475 . 58 LYS HE3 H 2.920 0.02 1 476 . 58 LYS N N 117.534 0.05 1 477 . 59 ARG CA C 55.577 0.05 1 478 . 59 ARG CB C 26.929 0.05 1 479 . 59 ARG CG C 24.257 0.05 1 480 . 59 ARG CD C 40.170 0.05 1 481 . 59 ARG H H 7.613 0.02 1 482 . 59 ARG HA H 4.146 0.02 1 483 . 59 ARG HB2 H 2.042 0.02 1 484 . 59 ARG HB3 H 2.042 0.02 1 485 . 59 ARG HG2 H 1.829 0.02 2 486 . 59 ARG HG3 H 1.669 0.02 2 487 . 59 ARG HD2 H 3.233 0.02 1 488 . 59 ARG HD3 H 3.233 0.02 1 489 . 59 ARG N N 118.921 0.05 1 490 . 60 VAL CA C 58.119 0.05 1 491 . 60 VAL CB C 27.554 0.05 1 492 . 60 VAL CG1 C 17.917 0.05 1 493 . 60 VAL CG2 C 16.380 0.05 1 494 . 60 VAL H H 7.511 0.02 1 495 . 60 VAL HA H 4.430 0.02 1 496 . 60 VAL HB H 2.524 0.02 1 497 . 60 VAL HG1 H 1.059 0.02 2 498 . 60 VAL HG2 H 0.985 0.02 2 499 . 60 VAL N N 110.406 0.05 1 500 . 61 GLY CA C 42.641 0.05 1 501 . 61 GLY H H 7.590 0.02 1 502 . 61 GLY HA2 H 4.127 0.02 2 503 . 61 GLY HA3 H 3.753 0.02 2 504 . 61 GLY N N 108.244 0.05 1 505 . 62 ALA CA C 48.469 0.05 1 506 . 62 ALA CB C 15.768 0.05 1 507 . 62 ALA H H 7.785 0.02 1 508 . 62 ALA HA H 4.387 0.02 1 509 . 62 ALA HB H 1.220 0.02 1 510 . 62 ALA N N 122.662 0.05 1 511 . 63 ASN CA C 49.213 0.05 1 512 . 63 ASN CB C 34.809 0.05 1 513 . 63 ASN H H 8.661 0.02 1 514 . 63 ASN HA H 4.755 0.02 1 515 . 63 ASN HB2 H 2.855 0.02 2 516 . 63 ASN HB3 H 2.646 0.02 2 517 . 63 ASN HD21 H 7.490 0.02 1 518 . 63 ASN N N 120.853 0.05 1 519 . 63 ASN ND2 N 112.460 0.05 1 520 . 64 LEU CA C 51.119 0.05 1 521 . 64 LEU CB C 40.459 0.05 1 522 . 64 LEU CG C 24.785 0.05 1 523 . 64 LEU CD1 C 22.559 0.05 1 524 . 64 LEU CD2 C 20.416 0.05 1 525 . 64 LEU H H 7.667 0.02 1 526 . 64 LEU HA H 4.540 0.02 1 527 . 64 LEU HB2 H 1.360 0.02 1 528 . 64 LEU HB3 H 1.360 0.02 1 529 . 64 LEU HD1 H 0.741 0.02 2 530 . 64 LEU HD2 H 1.586 0.02 2 531 . 64 LEU N N 121.962 0.05 1 532 . 65 LYS CA C 52.270 0.05 1 533 . 65 LYS CB C 29.699 0.05 1 534 . 65 LYS H H 9.115 0.02 1 535 . 65 LYS HA H 4.398 0.02 1 536 . 65 LYS HB2 H 1.676 0.02 1 537 . 65 LYS HB3 H 1.676 0.02 1 538 . 65 LYS HG2 H 2.121 0.02 1 539 . 65 LYS HG3 H 2.121 0.02 1 540 . 65 LYS HE2 H 2.519 0.02 1 541 . 65 LYS HE3 H 2.519 0.02 1 542 . 65 LYS N N 121.327 0.05 1 543 . 66 GLU CA C 58.124 0.05 1 544 . 66 GLU CB C 25.837 0.05 1 545 . 66 GLU CG C 33.801 0.05 1 546 . 66 GLU H H 9.014 0.02 1 547 . 66 GLU HA H 3.868 0.02 1 548 . 66 GLU HB2 H 2.175 0.02 2 549 . 66 GLU HB3 H 2.361 0.02 2 550 . 66 GLU HG2 H 2.377 0.02 1 551 . 66 GLU HG3 H 2.377 0.02 1 552 . 66 GLU N N 123.152 0.05 1 553 . 67 SER CA C 58.161 0.05 1 554 . 67 SER H H 8.560 0.02 1 555 . 67 SER HA H 4.605 0.02 1 556 . 67 SER HB2 H 4.094 0.02 1 557 . 67 SER HB3 H 4.094 0.02 1 558 . 67 SER N N 111.693 0.05 1 559 . 68 GLU CA C 55.017 0.05 1 560 . 68 GLU CB C 26.532 0.05 1 561 . 68 GLU CG C 34.206 0.05 1 562 . 68 GLU H H 6.987 0.02 1 563 . 68 GLU HA H 4.285 0.02 1 564 . 68 GLU HB2 H 2.610 0.02 1 565 . 68 GLU HB3 H 2.610 0.02 1 566 . 68 GLU HG2 H 2.369 0.02 1 567 . 68 GLU HG3 H 2.369 0.02 1 568 . 68 GLU N N 122.030 0.05 1 569 . 69 ILE CA C 62.261 0.05 1 570 . 69 ILE CB C 33.431 0.05 1 571 . 69 ILE CG1 C 26.296 0.05 1 572 . 69 ILE CG2 C 14.915 0.05 1 573 . 69 ILE CD1 C 10.417 0.05 1 574 . 69 ILE H H 8.028 0.02 1 575 . 69 ILE HA H 3.554 0.02 1 576 . 69 ILE HB H 2.056 0.02 1 577 . 69 ILE HG12 H 1.835 0.02 1 578 . 69 ILE HG13 H 1.835 0.02 1 579 . 69 ILE HG2 H 0.776 0.02 1 580 . 69 ILE HD1 H 0.766 0.02 1 581 . 69 ILE N N 121.324 0.05 1 582 . 70 LEU CA C 55.125 0.05 1 583 . 70 LEU CB C 37.847 0.05 1 584 . 70 LEU CD1 C 20.781 0.05 1 585 . 70 LEU CD2 C 23.760 0.05 1 586 . 70 LEU H H 8.107 0.02 1 587 . 70 LEU HA H 4.050 0.02 1 588 . 70 LEU HB2 H 1.692 0.02 1 589 . 70 LEU HB3 H 1.692 0.02 1 590 . 70 LEU HG H 1.576 0.02 1 591 . 70 LEU HD1 H 0.658 0.02 1 592 . 70 LEU HD2 H 0.658 0.02 1 593 . 70 LEU N N 121.034 0.05 1 594 . 71 ASP CA C 54.326 0.05 1 595 . 71 ASP CB C 37.420 0.05 1 596 . 71 ASP H H 7.684 0.02 1 597 . 71 ASP HB2 H 2.809 0.02 2 598 . 71 ASP HB3 H 2.681 0.02 2 599 . 71 ASP N N 118.947 0.05 1 600 . 72 LEU CA C 54.695 0.05 1 601 . 72 LEU CB C 37.770 0.05 1 602 . 72 LEU CG C 23.641 0.05 1 603 . 72 LEU CD1 C 22.373 0.05 1 604 . 72 LEU CD2 C 20.715 0.05 1 605 . 72 LEU H H 7.910 0.02 1 606 . 72 LEU HA H 3.799 0.02 1 607 . 72 LEU HB2 H 1.901 0.02 2 608 . 72 LEU HB3 H 1.496 0.02 2 609 . 72 LEU HG H 1.163 0.02 1 610 . 72 LEU HD1 H 0.732 0.02 2 611 . 72 LEU HD2 H 0.856 0.02 2 612 . 72 LEU N N 121.602 0.05 1 613 . 73 MET CA C 55.532 0.05 1 614 . 73 MET CB C 28.109 0.05 1 615 . 73 MET H H 8.348 0.02 1 616 . 73 MET HA H 3.909 0.02 1 617 . 73 MET HB2 H 2.605 0.02 2 618 . 73 MET HB3 H 2.530 0.02 2 619 . 73 MET N N 117.676 0.05 1 620 . 74 GLN CA C 55.190 0.05 1 621 . 74 GLN CB C 24.840 0.05 1 622 . 74 GLN CG C 31.007 0.05 1 623 . 74 GLN H H 8.121 0.02 1 624 . 74 GLN HA H 4.035 0.02 1 625 . 74 GLN HB2 H 2.167 0.02 2 626 . 74 GLN HB3 H 2.059 0.02 2 627 . 74 GLN HG2 H 2.533 0.02 2 628 . 74 GLN HG3 H 2.353 0.02 2 629 . 74 GLN HE21 H 7.268 0.02 1 630 . 74 GLN HE22 H 6.729 0.02 1 631 . 74 GLN N N 115.088 0.05 1 632 . 74 GLN NE2 N 110.873 0.05 1 633 . 75 ALA H H 7.871 0.02 1 634 . 75 ALA HA H 3.961 0.02 1 635 . 75 ALA HB H 1.202 0.02 1 636 . 75 ALA N N 119.508 0.05 1 637 . 76 ALA CA C 49.152 0.05 1 638 . 76 ALA CB C 16.225 0.05 1 639 . 76 ALA H H 7.848 0.02 1 640 . 76 ALA HA H 4.280 0.02 1 641 . 76 ALA HB H 1.307 0.02 1 642 . 76 ALA N N 116.640 0.05 1 643 . 77 ASP CA C 49.688 0.05 1 644 . 77 ASP CB C 35.626 0.05 1 645 . 77 ASP H H 7.793 0.02 1 646 . 77 ASP HA H 4.780 0.02 1 647 . 77 ASP HB2 H 3.041 0.02 2 648 . 77 ASP HB3 H 2.487 0.02 2 649 . 77 ASP N N 117.108 0.05 1 650 . 78 VAL CA C 60.979 0.05 1 651 . 78 VAL CB C 28.190 0.05 1 652 . 78 VAL CG1 C 17.368 0.05 1 653 . 78 VAL CG2 C 18.516 0.05 1 654 . 78 VAL H H 8.098 0.02 1 655 . 78 VAL HA H 3.954 0.02 1 656 . 78 VAL HB H 2.320 0.02 1 657 . 78 VAL HG1 H 1.060 0.02 2 658 . 78 VAL HG2 H 1.119 0.02 2 659 . 78 VAL N N 123.157 0.05 1 660 . 79 ASP CA C 49.070 0.05 1 661 . 79 ASP CB C 36.420 0.05 1 662 . 79 ASP H H 7.894 0.02 1 663 . 79 ASP HA H 4.694 0.02 1 664 . 79 ASP HB2 H 3.115 0.02 2 665 . 79 ASP HB3 H 2.583 0.02 2 666 . 79 ASP N N 116.297 0.05 1 667 . 80 ASN CA C 51.568 0.05 1 668 . 80 ASN CB C 34.049 0.05 1 669 . 80 ASN H H 7.902 0.02 1 670 . 80 ASN HA H 4.339 0.02 1 671 . 80 ASN HB2 H 3.036 0.02 2 672 . 80 ASN HB3 H 2.689 0.02 2 673 . 80 ASN HD21 H 7.413 0.02 1 674 . 80 ASN HD22 H 6.676 0.02 1 675 . 80 ASN N N 115.315 0.05 1 676 . 80 ASN ND2 N 111.903 0.05 1 677 . 81 SER CA C 56.601 0.05 1 678 . 81 SER CB C 62.076 0.05 1 679 . 81 SER H H 8.888 0.02 1 680 . 81 SER HA H 4.312 0.02 1 681 . 81 SER HB2 H 4.025 0.02 1 682 . 81 SER HB3 H 4.025 0.02 1 683 . 81 SER N N 114.557 0.05 1 684 . 82 GLY H H 10.774 0.02 1 685 . 82 GLY HA2 H 4.271 0.02 2 686 . 82 GLY HA3 H 3.576 0.02 2 687 . 82 GLY N N 116.652 0.05 1 688 . 83 THR CA C 55.174 0.05 1 689 . 83 THR CB C 70.446 0.05 1 690 . 83 THR CG2 C 19.075 0.05 1 691 . 83 THR H H 7.606 0.02 1 692 . 83 THR HA H 4.843 0.02 1 693 . 83 THR HB H 3.938 0.02 1 694 . 83 THR HG2 H 1.011 0.02 1 695 . 83 THR N N 106.437 0.05 1 696 . 84 ILE CA C 55.255 0.05 1 697 . 84 ILE CB C 35.509 0.05 1 698 . 84 ILE CG1 C 24.190 0.05 1 699 . 84 ILE CG2 C 14.500 0.05 1 700 . 84 ILE CD1 C 9.603 0.05 1 701 . 84 ILE H H 9.616 0.02 1 702 . 84 ILE HA H 5.316 0.02 1 703 . 84 ILE HB H 1.980 0.02 1 704 . 84 ILE HG12 H 1.180 0.02 2 705 . 84 ILE HG13 H 1.500 0.02 2 706 . 84 ILE HD1 H 0.850 0.02 1 707 . 84 ILE N N 125.688 0.05 1 708 . 85 ASP CA C 49.145 0.05 1 709 . 85 ASP CB C 37.863 0.05 1 710 . 85 ASP H H 8.912 0.02 1 711 . 85 ASP HA H 5.260 0.02 1 712 . 85 ASP HB2 H 2.723 0.02 2 713 . 85 ASP HB3 H 3.327 0.02 2 714 . 85 ASP N N 129.139 0.05 1 715 . 86 TYR CA C 58.496 0.05 1 716 . 86 TYR CB C 34.058 0.05 1 717 . 86 TYR CD1 C 130.426 0.05 1 718 . 86 TYR CE1 C 115.500 0.05 1 719 . 86 TYR CE2 C 115.500 0.05 1 720 . 86 TYR CD2 C 130.426 0.05 1 721 . 86 TYR H H 8.411 0.02 1 722 . 86 TYR HA H 3.561 0.02 1 723 . 86 TYR HB2 H 2.434 0.02 2 724 . 86 TYR HB3 H 2.156 0.02 2 725 . 86 TYR HD1 H 6.550 0.02 1 726 . 86 TYR HE1 H 6.601 0.02 1 727 . 86 TYR HE2 H 6.601 0.02 1 728 . 86 TYR HD2 H 6.550 0.02 1 729 . 86 TYR N N 118.004 0.05 1 730 . 87 LYS CA C 56.160 0.05 1 731 . 87 LYS CB C 27.587 0.05 1 732 . 87 LYS CG C 22.063 0.05 1 733 . 87 LYS CD C 25.693 0.05 1 734 . 87 LYS CE C 38.560 0.05 1 735 . 87 LYS H H 7.684 0.02 1 736 . 87 LYS HA H 3.656 0.02 1 737 . 87 LYS HB2 H 1.901 0.02 2 738 . 87 LYS HB3 H 1.676 0.02 2 739 . 87 LYS HG2 H 1.352 0.02 1 740 . 87 LYS HG3 H 1.352 0.02 1 741 . 87 LYS HD2 H 1.514 0.02 1 742 . 87 LYS HD3 H 1.514 0.02 1 743 . 87 LYS N N 117.239 0.05 1 744 . 88 GLU CA C 54.972 0.05 1 745 . 88 GLU CB C 26.997 0.05 1 746 . 88 GLU CG C 33.599 0.05 1 747 . 88 GLU H H 8.482 0.02 1 748 . 88 GLU HA H 4.122 0.02 1 749 . 88 GLU HB2 H 2.460 0.02 2 750 . 88 GLU HB3 H 2.181 0.02 2 751 . 88 GLU HG2 H 2.964 0.02 1 752 . 88 GLU HG3 H 2.964 0.02 1 753 . 88 GLU N N 119.672 0.05 1 754 . 89 PHE CA C 58.133 0.05 1 755 . 89 PHE CB C 35.954 0.05 1 756 . 89 PHE H H 8.951 0.02 1 757 . 89 PHE HA H 3.939 0.02 1 758 . 89 PHE N N 121.300 0.05 1 759 . 90 ILE CA C 61.857 0.05 1 760 . 90 ILE CB C 33.825 0.05 1 761 . 90 ILE CG1 C 24.372 0.05 1 762 . 90 ILE CG2 C 14.161 0.05 1 763 . 90 ILE CD1 C 9.482 0.05 1 764 . 90 ILE HA H 3.352 0.02 1 765 . 90 ILE HB H 1.848 0.02 1 766 . 90 ILE HG2 H 0.699 0.02 1 767 . 91 ALA CA C 51.831 0.05 1 768 . 91 ALA CB C 14.370 0.05 1 769 . 91 ALA H H 7.137 0.02 1 770 . 91 ALA HA H 3.872 0.02 1 771 . 91 ALA N N 119.536 0.05 1 772 . 92 ALA CA C 51.238 0.05 1 773 . 92 ALA CB C 13.972 0.05 1 774 . 92 ALA H H 7.852 0.02 1 775 . 92 ALA HA H 3.965 0.02 1 776 . 92 ALA HB H 1.477 0.02 1 777 . 92 ALA N N 119.164 0.05 1 778 . 93 THR CA C 62.503 0.05 1 779 . 93 THR CB C 65.149 0.05 1 780 . 93 THR CG2 C 18.479 0.05 1 781 . 93 THR H H 7.824 0.02 1 782 . 93 THR HA H 3.713 0.02 1 783 . 93 THR HB H 3.942 0.02 1 784 . 93 THR HG2 H 0.710 0.02 1 785 . 93 THR N N 108.441 0.05 1 786 . 94 LEU CA C 53.658 0.05 1 787 . 94 LEU CB C 37.654 0.05 1 788 . 94 LEU H H 7.515 0.02 1 789 . 94 LEU HA H 4.089 0.02 1 790 . 94 LEU HB2 H 1.781 0.02 2 791 . 94 LEU HB3 H 1.358 0.02 2 792 . 94 LEU HG H 1.548 0.02 1 793 . 94 LEU HD1 H 0.736 0.02 1 794 . 94 LEU HD2 H 0.736 0.02 1 795 . 94 LEU N N 121.646 0.05 1 796 . 97 ASN CA C 52.320 0.05 1 797 . 97 ASN CB C 28.644 0.05 1 798 . 97 ASN HA H 4.384 0.02 1 799 . 97 ASN HB2 H 1.984 0.02 1 800 . 97 ASN HB3 H 1.984 0.02 1 801 . 98 LYS CA C 53.301 0.05 1 802 . 98 LYS CB C 28.879 0.05 1 803 . 98 LYS H H 8.259 0.02 1 804 . 98 LYS HA H 4.528 0.02 1 805 . 98 LYS HB2 H 3.708 0.02 2 806 . 98 LYS HB3 H 3.548 0.02 2 807 . 98 LYS HE2 H 3.396 0.02 1 808 . 98 LYS HE3 H 3.396 0.02 1 809 . 98 LYS N N 122.120 0.05 1 810 . 99 ILE CA C 57.697 0.05 1 811 . 99 ILE CB C 34.203 0.05 1 812 . 99 ILE CG1 C 23.628 0.05 1 813 . 99 ILE CG2 C 14.495 0.05 1 814 . 99 ILE HA H 4.143 0.02 1 815 . 99 ILE HB H 1.828 0.02 1 816 . 99 ILE HG12 H 0.889 0.02 2 817 . 99 ILE HG13 H 1.200 0.02 2 818 . 99 ILE HG2 H 1.399 0.02 1 819 . 99 ILE HD1 H 0.744 0.02 1 820 . 100 GLU CA C 53.316 0.05 1 821 . 100 GLU CB C 27.236 0.05 1 822 . 100 GLU H H 8.434 0.02 1 823 . 100 GLU HA H 4.146 0.02 1 824 . 100 GLU HB2 H 2.088 0.02 1 825 . 100 GLU HB3 H 2.088 0.02 1 826 . 100 GLU N N 123.443 0.05 1 827 . 102 GLU CA C 52.866 0.05 1 828 . 102 GLU CB C 25.762 0.05 1 829 . 102 GLU CG C 30.144 0.05 1 830 . 102 GLU HA H 4.171 0.02 1 831 . 102 GLU HB2 H 2.103 0.02 1 832 . 102 GLU HB3 H 2.103 0.02 1 833 . 103 ASP CA C 54.208 0.05 1 834 . 103 ASP CB C 35.480 0.05 1 835 . 103 ASP H H 8.262 0.02 1 836 . 103 ASP HB2 H 2.925 0.02 2 837 . 103 ASP HB3 H 3.167 0.02 2 838 . 103 ASP N N 119.917 0.05 1 839 . 105 LEU CA C 55.301 0.05 1 840 . 105 LEU CB C 38.187 0.05 1 841 . 105 LEU CG C 22.463 0.05 1 842 . 105 LEU CD1 C 20.359 0.05 1 843 . 105 LEU CD2 C 20.359 0.05 1 844 . 105 LEU HA H 4.235 0.02 1 845 . 105 LEU HB2 H 2.407 0.02 2 846 . 105 LEU HB3 H 1.663 0.02 2 847 . 105 LEU HG H 1.806 0.02 1 848 . 105 LEU HD1 H 0.892 0.02 2 849 . 105 LEU HD2 H 0.830 0.02 2 850 . 106 PHE CA C 58.656 0.05 1 851 . 106 PHE CB C 35.071 0.05 1 852 . 106 PHE CD1 C 129.132 0.05 1 853 . 106 PHE CZ C 126.914 0.05 1 854 . 106 PHE CD2 C 129.132 0.05 1 855 . 106 PHE H H 8.841 0.02 1 856 . 106 PHE HA H 4.418 0.02 1 857 . 106 PHE HB2 H 3.259 0.02 2 858 . 106 PHE HB3 H 3.026 0.02 2 859 . 106 PHE HD1 H 6.920 0.02 1 860 . 106 PHE HE1 H 7.174 0.02 1 861 . 106 PHE HZ H 7.224 0.02 1 862 . 106 PHE HE2 H 7.174 0.02 1 863 . 106 PHE HD2 H 6.920 0.02 1 864 . 106 PHE N N 120.147 0.05 1 865 . 107 ALA CA C 51.852 0.05 1 866 . 107 ALA CB C 13.964 0.05 1 867 . 107 ALA H H 8.082 0.02 1 868 . 107 ALA HA H 3.940 0.02 1 869 . 107 ALA HB H 1.069 0.02 1 870 . 107 ALA N N 122.516 0.05 1 871 . 108 ALA CA C 51.427 0.05 1 872 . 108 ALA CB C 14.307 0.05 1 873 . 108 ALA H H 7.833 0.02 1 874 . 108 ALA HA H 3.965 0.02 1 875 . 108 ALA HB H 1.251 0.02 1 876 . 108 ALA N N 119.120 0.05 1 877 . 109 PHE CA C 59.272 0.05 1 878 . 109 PHE CB C 36.126 0.05 1 879 . 109 PHE CD1 C 129.368 0.05 1 880 . 109 PHE CE1 C 129.399 0.05 1 881 . 109 PHE CZ C 127.395 0.05 1 882 . 109 PHE CE2 C 129.399 0.05 1 883 . 109 PHE CD2 C 129.368 0.05 1 884 . 109 PHE H H 8.355 0.02 1 885 . 109 PHE HB2 H 2.859 0.02 2 886 . 109 PHE HB3 H 3.144 0.02 2 887 . 109 PHE HD1 H 6.663 0.02 1 888 . 109 PHE HE1 H 7.114 0.02 1 889 . 109 PHE HZ H 7.291 0.02 1 890 . 109 PHE HE2 H 7.114 0.02 1 891 . 109 PHE HD2 H 6.663 0.02 1 892 . 109 PHE N N 117.980 0.05 1 893 . 110 THR CA C 62.109 0.05 1 894 . 110 THR CB C 65.777 0.05 1 895 . 110 THR CG2 C 17.878 0.05 1 896 . 110 THR H H 8.214 0.02 1 897 . 110 THR HA H 3.918 0.02 1 898 . 110 THR HB H 3.543 0.02 1 899 . 110 THR HG2 H 0.992 0.02 1 900 . 110 THR N N 110.190 0.05 1 901 . 111 TYR CA C 58.065 0.05 1 902 . 111 TYR CB C 34.712 0.05 1 903 . 111 TYR CD1 C 131.119 0.05 1 904 . 111 TYR CE1 C 116.106 0.05 1 905 . 111 TYR CE2 C 116.106 0.05 1 906 . 111 TYR CD2 C 131.119 0.05 1 907 . 111 TYR H H 7.215 0.02 1 908 . 111 TYR HA H 3.719 0.02 1 909 . 111 TYR HB2 H 2.880 0.02 2 910 . 111 TYR HB3 H 2.833 0.02 2 911 . 111 TYR HD1 H 6.326 0.02 1 912 . 111 TYR HE1 H 6.644 0.02 1 913 . 111 TYR HE2 H 6.644 0.02 1 914 . 111 TYR HD2 H 6.326 0.02 1 915 . 111 TYR N N 120.932 0.05 1 916 . 112 PHE CA C 56.518 0.05 1 917 . 112 PHE CB C 36.472 0.05 1 918 . 112 PHE CD1 C 130.665 0.05 1 919 . 112 PHE CD2 C 130.665 0.05 1 920 . 112 PHE H H 7.004 0.02 1 921 . 112 PHE HA H 4.196 0.02 1 922 . 112 PHE HB2 H 2.930 0.02 2 923 . 112 PHE HB3 H 2.635 0.02 2 924 . 112 PHE HD1 H 7.550 0.02 1 925 . 112 PHE HE1 H 7.317 0.02 1 926 . 112 PHE HZ H 7.031 0.02 1 927 . 112 PHE HE2 H 7.317 0.02 1 928 . 112 PHE HD2 H 7.550 0.02 1 929 . 112 PHE N N 113.243 0.05 1 930 . 113 ASP CA C 48.806 0.05 1 931 . 113 ASP CB C 34.972 0.05 1 932 . 113 ASP H H 7.606 0.02 1 933 . 113 ASP HA H 4.498 0.02 1 934 . 113 ASP HB2 H 2.314 0.02 2 935 . 113 ASP HB3 H 1.353 0.02 2 936 . 113 ASP N N 118.892 0.05 1 937 . 114 LYS CA C 55.128 0.05 1 938 . 114 LYS CB C 29.272 0.05 1 939 . 114 LYS CG C 21.132 0.05 1 940 . 114 LYS CD C 25.083 0.05 1 941 . 114 LYS CE C 38.849 0.05 1 942 . 114 LYS H H 7.410 0.02 1 943 . 114 LYS HA H 3.852 0.02 1 944 . 114 LYS HB2 H 1.848 0.02 2 945 . 114 LYS HB3 H 1.806 0.02 2 946 . 114 LYS HG2 H 1.522 0.02 1 947 . 114 LYS HG3 H 1.522 0.02 1 948 . 114 LYS HD2 H 1.620 0.02 2 949 . 114 LYS HD3 H 1.387 0.02 2 950 . 114 LYS HE2 H 2.842 0.02 1 951 . 114 LYS HE3 H 2.842 0.02 1 952 . 114 LYS N N 123.856 0.05 1 953 . 115 ASP CA C 49.418 0.05 1 954 . 115 ASP CB C 36.412 0.05 1 955 . 115 ASP H H 8.208 0.02 1 956 . 115 ASP HA H 4.564 0.02 1 957 . 115 ASP HB2 H 3.077 0.02 2 958 . 115 ASP HB3 H 2.692 0.02 2 959 . 115 ASP N N 113.761 0.05 1 960 . 116 GLY CA C 43.539 0.05 1 961 . 116 GLY H H 7.863 0.02 1 962 . 116 GLY N N 109.185 0.05 1 963 . 117 SER CA C 56.241 0.05 1 964 . 117 SER CB C 61.938 0.05 1 965 . 117 SER H H 8.497 0.02 1 966 . 117 SER HA H 4.210 0.02 1 967 . 117 SER HB2 H 4.093 0.02 1 968 . 117 SER HB3 H 4.093 0.02 1 969 . 117 SER N N 116.262 0.05 1 970 . 118 GLY H H 10.672 0.02 1 971 . 118 GLY HA2 H 3.562 0.02 2 972 . 118 GLY HA3 H 4.296 0.02 2 973 . 118 GLY N N 114.810 0.05 1 974 . 119 TYR CA C 52.618 0.05 1 975 . 119 TYR CB C 38.213 0.05 1 976 . 119 TYR CE1 C 115.981 0.05 1 977 . 119 TYR CE2 C 115.981 0.05 1 978 . 119 TYR H H 7.559 0.02 1 979 . 119 TYR HA H 5.203 0.02 1 980 . 119 TYR HB2 H 2.801 0.02 2 981 . 119 TYR HB3 H 2.665 0.02 2 982 . 119 TYR HD1 H 6.890 0.02 1 983 . 119 TYR HE1 H 6.963 0.02 1 984 . 119 TYR HE2 H 6.963 0.02 1 985 . 119 TYR HD2 H 6.890 0.02 1 986 . 119 TYR N N 113.015 0.05 1 987 . 120 ILE CA C 57.266 0.05 1 988 . 120 ILE CB C 35.344 0.05 1 989 . 120 ILE CG1 C 23.525 0.05 1 990 . 120 ILE CG2 C 14.219 0.05 1 991 . 120 ILE CD1 C 12.280 0.05 1 992 . 120 ILE H H 10.133 0.02 1 993 . 120 ILE HA H 4.946 0.02 1 994 . 120 ILE HB H 1.838 0.02 1 995 . 120 ILE HG12 H 1.275 0.02 1 996 . 120 ILE HG13 H 1.275 0.02 1 997 . 120 ILE HG2 H 0.829 0.02 1 998 . 120 ILE HD1 H 0.635 0.02 1 999 . 120 ILE N N 128.574 0.05 1 1000 . 121 THR CA C 55.996 0.05 1 1001 . 121 THR CB C 64.412 0.05 1 1002 . 121 THR H H 8.903 0.02 1 1003 . 121 THR HA H 4.906 0.02 1 1004 . 121 THR HB H 4.688 0.02 1 1005 . 121 THR HG2 H 1.273 0.02 1 1006 . 121 THR N N 118.721 0.05 1 1007 . 122 PRO CA C 63.589 0.05 1 1008 . 122 PRO CB C 28.626 0.05 1 1009 . 122 PRO CG C 24.810 0.05 1 1010 . 122 PRO CD C 51.410 0.05 1 1011 . 122 PRO HA H 4.033 0.02 1 1012 . 122 PRO HB2 H 2.363 0.02 1 1013 . 122 PRO HB3 H 2.363 0.02 1 1014 . 122 PRO HG2 H 2.091 0.02 2 1015 . 122 PRO HG3 H 1.947 0.02 2 1016 . 122 PRO HD2 H 3.050 0.02 1 1017 . 122 PRO HD3 H 3.050 0.02 1 1018 . 123 ASP CA C 53.304 0.05 1 1019 . 123 ASP CB C 35.681 0.05 1 1020 . 123 ASP H H 8.879 0.02 1 1021 . 123 ASP HA H 4.325 0.02 1 1022 . 123 ASP HB2 H 2.765 0.02 2 1023 . 123 ASP HB3 H 2.576 0.02 2 1024 . 123 ASP N N 114.247 0.05 1 1025 . 124 GLU CA C 55.566 0.05 1 1026 . 124 GLU CB C 25.290 0.05 1 1027 . 124 GLU CG C 34.447 0.05 1 1028 . 124 GLU H H 7.450 0.02 1 1029 . 124 GLU HA H 4.080 0.02 1 1030 . 124 GLU HB2 H 2.711 0.02 2 1031 . 124 GLU HB3 H 2.438 0.02 2 1032 . 124 GLU HG2 H 2.560 0.02 2 1033 . 124 GLU HG3 H 2.267 0.02 2 1034 . 124 GLU N N 121.848 0.05 1 1035 . 125 LEU CA C 54.518 0.05 1 1036 . 125 LEU CB C 37.843 0.05 1 1037 . 125 LEU CD1 C 19.801 0.05 1 1038 . 125 LEU CD2 C 22.063 0.05 1 1039 . 125 LEU H H 7.857 0.02 1 1040 . 125 LEU HA H 4.000 0.02 1 1041 . 125 LEU HB2 H 1.751 0.02 2 1042 . 125 LEU HB3 H 1.176 0.02 2 1043 . 125 LEU HD1 H 0.070 0.02 2 1044 . 125 LEU HD2 H 0.375 0.02 2 1045 . 125 LEU N N 121.433 0.05 1 1046 . 126 GLN CA C 56.238 0.05 1 1047 . 126 GLN CB C 24.543 0.05 1 1048 . 126 GLN CG C 30.126 0.05 1 1049 . 126 GLN H H 8.466 0.02 1 1050 . 126 GLN HA H 3.939 0.02 1 1051 . 126 GLN HB2 H 2.405 0.02 2 1052 . 126 GLN HB3 H 2.252 0.02 2 1053 . 126 GLN HE21 H 7.588 0.02 1 1054 . 126 GLN HE22 H 6.793 0.02 1 1055 . 126 GLN N N 119.899 0.05 1 1056 . 126 GLN NE2 N 112.048 0.05 1 1057 . 127 GLN CA C 55.800 0.05 1 1058 . 127 GLN CB C 24.506 0.05 1 1059 . 127 GLN CG C 30.698 0.05 1 1060 . 127 GLN H H 7.761 0.02 1 1061 . 127 GLN HA H 4.078 0.02 1 1062 . 127 GLN HB2 H 2.133 0.02 2 1063 . 127 GLN HB3 H 2.225 0.02 2 1064 . 127 GLN HG2 H 2.368 0.02 2 1065 . 127 GLN HG3 H 2.554 0.02 2 1066 . 127 GLN HE21 H 7.378 0.02 1 1067 . 127 GLN HE22 H 6.770 0.02 1 1068 . 127 GLN N N 117.936 0.05 1 1069 . 127 GLN NE2 N 110.875 0.05 1 1070 . 128 ALA CA C 51.733 0.05 1 1071 . 128 ALA CB C 14.391 0.05 1 1072 . 128 ALA H H 7.870 0.02 1 1073 . 128 ALA HA H 4.515 0.02 1 1074 . 128 ALA HB H 1.840 0.02 1 1075 . 128 ALA N N 121.188 0.05 1 1076 . 129 CYS CA C 61.410 0.05 1 1077 . 129 CYS CB C 22.771 0.05 1 1078 . 129 CYS H H 8.278 0.02 1 1079 . 129 CYS HA H 4.189 0.02 1 1080 . 129 CYS HB2 H 3.279 0.02 2 1081 . 129 CYS HB3 H 3.138 0.02 2 1082 . 129 CYS N N 115.503 0.05 1 1083 . 130 GLU CA C 55.979 0.05 1 1084 . 130 GLU CB C 25.446 0.05 1 1085 . 130 GLU CG C 33.006 0.05 1 1086 . 130 GLU H H 7.919 0.02 1 1087 . 130 GLU HA H 4.128 0.02 1 1088 . 130 GLU HB2 H 2.281 0.02 2 1089 . 130 GLU HB3 H 2.139 0.02 2 1090 . 130 GLU HG2 H 2.479 0.02 1 1091 . 130 GLU HG3 H 2.479 0.02 1 1092 . 130 GLU N N 118.983 0.05 1 1093 . 131 GLU CA C 55.900 0.05 1 1094 . 131 GLU CB C 25.333 0.05 1 1095 . 131 GLU CG C 32.824 0.05 1 1096 . 131 GLU H H 8.295 0.02 1 1097 . 131 GLU HA H 3.981 0.02 1 1098 . 131 GLU HB2 H 2.225 0.02 2 1099 . 131 GLU HB3 H 1.933 0.02 2 1100 . 131 GLU HG2 H 2.115 0.02 1 1101 . 131 GLU HG3 H 2.115 0.02 1 1102 . 131 GLU N N 121.037 0.05 1 1103 . 132 PHE CA C 55.113 0.05 1 1104 . 132 PHE CB C 35.766 0.05 1 1105 . 132 PHE CD1 C 129.081 0.05 1 1106 . 132 PHE CD2 C 129.081 0.05 1 1107 . 132 PHE H H 8.207 0.02 1 1108 . 132 PHE HA H 4.600 0.02 1 1109 . 132 PHE HB2 H 3.382 0.02 2 1110 . 132 PHE HB3 H 3.105 0.02 2 1111 . 132 PHE HD1 H 7.587 0.02 1 1112 . 132 PHE HE1 H 7.327 0.02 1 1113 . 132 PHE HZ H 6.943 0.02 1 1114 . 132 PHE HE2 H 7.327 0.02 1 1115 . 132 PHE HD2 H 7.587 0.02 1 1116 . 132 PHE N N 115.059 0.05 1 1117 . 133 GLY CA C 43.621 0.05 1 1118 . 133 GLY H H 7.878 0.02 1 1119 . 133 GLY HA2 H 3.982 0.02 1 1120 . 133 GLY HA3 H 3.982 0.02 1 1121 . 133 GLY N N 110.427 0.05 1 1122 . 134 VAL CA C 58.749 0.05 1 1123 . 134 VAL CB C 28.977 0.05 1 1124 . 134 VAL H H 8.363 0.02 1 1125 . 134 VAL HA H 4.107 0.02 1 1126 . 134 VAL HB H 2.021 0.02 1 1127 . 134 VAL N N 120.575 0.05 1 1128 . 135 GLU CA C 52.770 0.05 1 1129 . 135 GLU CB C 27.667 0.05 1 1130 . 135 GLU CG C 32.929 0.05 1 1131 . 135 GLU H H 8.536 0.02 1 1132 . 135 GLU HA H 4.450 0.02 1 1133 . 135 GLU HB2 H 2.138 0.02 2 1134 . 135 GLU HB3 H 1.922 0.02 2 1135 . 135 GLU HG2 H 2.253 0.02 1 1136 . 135 GLU HG3 H 2.253 0.02 1 1137 . 135 GLU N N 125.133 0.05 1 1138 . 136 ASP CA C 50.965 0.05 1 1139 . 136 ASP CB C 36.363 0.05 1 1140 . 136 ASP H H 8.543 0.02 1 1141 . 136 ASP HA H 4.457 0.02 1 1142 . 136 ASP HB2 H 2.701 0.02 1 1143 . 136 ASP HB3 H 2.701 0.02 1 1144 . 136 ASP N N 117.759 0.05 1 1145 . 137 VAL CA C 58.495 0.05 1 1146 . 137 VAL CB C 29.693 0.05 1 1147 . 137 VAL CG1 C 19.247 0.05 1 1148 . 137 VAL CG2 C 17.798 0.05 1 1149 . 137 VAL H H 7.934 0.02 1 1150 . 137 VAL HA H 4.032 0.02 1 1151 . 137 VAL HB H 2.024 0.02 1 1152 . 137 VAL HG1 H 0.869 0.02 2 1153 . 137 VAL HG2 H 0.710 0.02 2 1154 . 137 VAL N N 119.114 0.05 1 1155 . 138 ARG CA C 51.464 0.05 1 1156 . 138 ARG CB C 25.513 0.05 1 1157 . 138 ARG CG C 23.815 0.05 1 1158 . 138 ARG CD C 39.797 0.05 1 1159 . 138 ARG H H 8.433 0.02 1 1160 . 138 ARG HA H 4.554 0.02 1 1161 . 138 ARG HB2 H 1.903 0.02 2 1162 . 138 ARG HB3 H 1.758 0.02 2 1163 . 138 ARG HG2 H 1.615 0.02 2 1164 . 138 ARG HG3 H 1.758 0.02 2 1165 . 138 ARG HD2 H 3.235 0.02 1 1166 . 138 ARG HD3 H 3.235 0.02 1 1167 . 138 ARG N N 126.935 0.05 1 1168 . 139 ILE CA C 60.208 0.05 1 1169 . 139 ILE CB C 32.723 0.05 1 1170 . 139 ILE CG1 C 25.352 0.05 1 1171 . 139 ILE CG2 C 14.851 0.05 1 1172 . 139 ILE CD1 C 8.243 0.05 1 1173 . 139 ILE H H 8.708 0.02 1 1174 . 139 ILE HA H 3.496 0.02 1 1175 . 139 ILE HB H 2.010 0.02 1 1176 . 139 ILE HG12 H 1.441 0.02 2 1177 . 139 ILE HG13 H 1.505 0.02 2 1178 . 139 ILE HG2 H 0.895 0.02 1 1179 . 139 ILE HD1 H 0.754 0.02 1 1180 . 139 ILE N N 127.823 0.05 1 1181 . 140 GLU CA C 56.495 0.05 1 1182 . 140 GLU CB C 24.639 0.05 1 1183 . 140 GLU CG C 32.946 0.05 1 1184 . 140 GLU H H 9.482 0.02 1 1185 . 140 GLU HA H 4.045 0.02 1 1186 . 140 GLU HB2 H 2.043 0.02 1 1187 . 140 GLU HB3 H 2.043 0.02 1 1188 . 140 GLU HG2 H 2.366 0.02 1 1189 . 140 GLU HG3 H 2.366 0.02 1 1190 . 140 GLU N N 118.896 0.05 1 1191 . 141 GLU CA C 55.310 0.05 1 1192 . 141 GLU CB C 25.863 0.05 1 1193 . 141 GLU CG C 33.488 0.05 1 1194 . 141 GLU H H 7.033 0.02 1 1195 . 141 GLU HA H 3.934 0.02 1 1196 . 141 GLU HB2 H 2.107 0.02 1 1197 . 141 GLU HB3 H 2.107 0.02 1 1198 . 141 GLU HG2 H 2.269 0.02 1 1199 . 141 GLU HG3 H 2.269 0.02 1 1200 . 141 GLU N N 118.739 0.05 1 1201 . 142 LEU CA C 54.859 0.05 1 1202 . 142 LEU CB C 38.368 0.05 1 1203 . 142 LEU CD1 C 21.623 0.05 1 1204 . 142 LEU CD2 C 21.623 0.05 1 1205 . 142 LEU H H 7.418 0.02 1 1206 . 142 LEU HA H 3.949 0.02 1 1207 . 142 LEU HB2 H 1.661 0.02 2 1208 . 142 LEU HB3 H 1.443 0.02 2 1209 . 142 LEU HD1 H 0.676 0.02 2 1210 . 142 LEU HD2 H 0.548 0.02 2 1211 . 142 LEU N N 119.482 0.05 1 1212 . 143 MET CA C 53.406 0.05 1 1213 . 143 MET CB C 26.826 0.05 1 1214 . 143 MET H H 8.294 0.02 1 1215 . 143 MET HA H 4.151 0.02 1 1216 . 143 MET HB2 H 2.049 0.02 2 1217 . 143 MET HB3 H 2.496 0.02 2 1218 . 143 MET N N 114.464 0.05 1 1219 . 144 ARG CA C 55.729 0.05 1 1220 . 144 ARG CB C 25.887 0.05 1 1221 . 144 ARG CG C 23.355 0.05 1 1222 . 144 ARG CD C 40.104 0.05 1 1223 . 144 ARG H H 7.464 0.02 1 1224 . 144 ARG HA H 4.077 0.02 1 1225 . 144 ARG HB2 H 1.998 0.02 2 1226 . 144 ARG HB3 H 1.808 0.02 2 1227 . 144 ARG HG2 H 1.626 0.02 2 1228 . 144 ARG HG3 H 1.808 0.02 2 1229 . 144 ARG HD2 H 3.215 0.02 2 1230 . 144 ARG HD3 H 3.219 0.02 2 1231 . 144 ARG N N 118.750 0.05 1 1232 . 145 ASP CA C 52.958 0.05 1 1233 . 145 ASP CB C 38.489 0.05 1 1234 . 145 ASP H H 7.512 0.02 1 1235 . 145 ASP HA H 4.671 0.02 1 1236 . 145 ASP HB2 H 2.848 0.02 2 1237 . 145 ASP HB3 H 2.720 0.02 2 1238 . 145 ASP N N 115.562 0.05 1 1239 . 146 VAL CA C 59.850 0.05 1 1240 . 146 VAL CB C 30.514 0.05 1 1241 . 146 VAL CG1 C 19.801 0.05 1 1242 . 146 VAL CG2 C 19.801 0.05 1 1243 . 146 VAL H H 7.832 0.02 1 1244 . 146 VAL HB H 1.931 0.02 1 1245 . 146 VAL HG1 H 1.039 0.02 1 1246 . 146 VAL HG2 H 1.039 0.02 1 1247 . 146 VAL N N 115.975 0.05 1 1248 . 147 ASP CA C 50.382 0.05 1 1249 . 147 ASP CB C 36.337 0.05 1 1250 . 147 ASP H H 8.467 0.02 1 1251 . 147 ASP HA H 4.625 0.02 1 1252 . 147 ASP HB2 H 3.190 0.02 2 1253 . 147 ASP HB3 H 2.340 0.02 2 1254 . 147 ASP N N 120.141 0.05 1 1255 . 148 GLN CA C 54.900 0.05 1 1256 . 148 GLN CB C 25.923 0.05 1 1257 . 148 GLN CG C 30.807 0.05 1 1258 . 148 GLN H H 8.013 0.02 1 1259 . 148 GLN HA H 4.109 0.02 1 1260 . 148 GLN HB2 H 2.057 0.02 2 1261 . 148 GLN HB3 H 2.246 0.02 2 1262 . 148 GLN HG2 H 2.364 0.02 2 1263 . 148 GLN HG3 H 2.506 0.02 2 1264 . 148 GLN HE21 H 7.487 0.02 1 1265 . 148 GLN HE22 H 6.678 0.02 1 1266 . 148 GLN N N 126.464 0.05 1 1267 . 148 GLN NE2 N 111.444 0.05 1 1268 . 149 ASP CA C 49.418 0.05 1 1269 . 149 ASP CB C 36.131 0.05 1 1270 . 149 ASP H H 8.152 0.02 1 1271 . 149 ASP HA H 4.645 0.02 1 1272 . 149 ASP HB2 H 3.047 0.02 2 1273 . 149 ASP HB3 H 2.576 0.02 2 1274 . 149 ASP N N 114.778 0.05 1 1275 . 150 ASN CA C 51.659 0.05 1 1276 . 150 ASN CB C 34.161 0.05 1 1277 . 150 ASN H H 7.637 0.02 1 1278 . 150 ASN HA H 4.349 0.02 1 1279 . 150 ASN HB2 H 3.050 0.02 2 1280 . 150 ASN HB3 H 2.612 0.02 2 1281 . 150 ASN HD21 H 7.369 0.02 1 1282 . 150 ASN HD22 H 6.648 0.02 1 1283 . 150 ASN N N 114.783 0.05 1 1284 . 150 ASN ND2 N 111.820 0.05 1 1285 . 151 ASP CA C 50.036 0.05 1 1286 . 151 ASP CB C 37.499 0.05 1 1287 . 151 ASP H H 8.534 0.02 1 1288 . 151 ASP HA H 4.589 0.02 1 1289 . 151 ASP HB2 H 2.889 0.02 2 1290 . 151 ASP HB3 H 2.415 0.02 2 1291 . 151 ASP N N 118.020 0.05 1 1292 . 152 GLY H H 10.148 0.02 1 1293 . 152 GLY HA2 H 3.457 0.02 2 1294 . 152 GLY HA3 H 4.031 0.02 2 1295 . 152 GLY N N 112.430 0.05 1 1296 . 153 ARG CA C 50.381 0.05 1 1297 . 153 ARG CB C 29.923 0.05 1 1298 . 153 ARG CG C 22.320 0.05 1 1299 . 153 ARG CD C 39.524 0.05 1 1300 . 153 ARG H H 7.842 0.02 1 1301 . 153 ARG HA H 4.802 0.02 1 1302 . 153 ARG HB2 H 1.528 0.02 2 1303 . 153 ARG HB3 H 1.761 0.02 2 1304 . 153 ARG HG2 H 1.596 0.02 2 1305 . 153 ARG HG3 H 1.344 0.02 2 1306 . 153 ARG HD2 H 2.671 0.02 2 1307 . 153 ARG HD3 H 2.790 0.02 2 1308 . 153 ARG N N 115.956 0.05 1 1309 . 154 ILE CA C 56.678 0.05 1 1310 . 154 ILE CB C 36.070 0.05 1 1311 . 154 ILE CG1 C 24.119 0.05 1 1312 . 154 ILE CG2 C 14.298 0.05 1 1313 . 154 ILE H H 9.333 0.02 1 1314 . 154 ILE HA H 5.276 0.02 1 1315 . 154 ILE HB H 2.125 0.02 1 1316 . 154 ILE HG12 H 1.281 0.02 2 1317 . 154 ILE HG13 H 1.466 0.02 2 1318 . 154 ILE HG2 H 0.913 0.02 1 1319 . 154 ILE HD1 H 0.804 0.02 1 1320 . 154 ILE N N 124.409 0.05 1 1321 . 155 ASP CA C 49.004 0.05 1 1322 . 155 ASP CB C 38.327 0.05 1 1323 . 155 ASP H H 9.434 0.02 1 1324 . 155 ASP HA H 5.264 0.02 1 1325 . 155 ASP HB2 H 2.926 0.02 2 1326 . 155 ASP HB3 H 3.274 0.02 2 1327 . 155 ASP N N 129.297 0.05 1 1328 . 156 TYR CA C 58.409 0.05 1 1329 . 156 TYR CB C 34.337 0.05 1 1330 . 156 TYR CD1 C 130.426 0.05 1 1331 . 156 TYR CD2 C 130.426 0.05 1 1332 . 156 TYR H H 8.575 0.02 1 1333 . 156 TYR HA H 5.244 0.02 1 1334 . 156 TYR HB2 H 2.147 0.02 2 1335 . 156 TYR HB3 H 2.416 0.02 2 1336 . 156 TYR HD1 H 6.550 0.02 1 1337 . 156 TYR HE1 H 6.601 0.02 1 1338 . 156 TYR HE2 H 6.601 0.02 1 1339 . 156 TYR HD2 H 6.550 0.02 1 1340 . 156 TYR N N 118.884 0.05 1 1341 . 157 ASN CA C 53.231 0.05 1 1342 . 157 ASN CB C 34.249 0.05 1 1343 . 157 ASN H H 7.901 0.02 1 1344 . 157 ASN HA H 4.101 0.02 1 1345 . 157 ASN HB2 H 2.953 0.02 2 1346 . 157 ASN HB3 H 2.715 0.02 2 1347 . 157 ASN HD21 H 7.740 0.02 1 1348 . 157 ASN HD22 H 6.891 0.02 1 1349 . 157 ASN N N 116.286 0.05 1 1350 . 157 ASN ND2 N 113.311 0.05 1 1351 . 158 GLU CA C 55.485 0.05 1 1352 . 158 GLU CB C 25.889 0.05 1 1353 . 158 GLU CG C 34.394 0.05 1 1354 . 158 GLU H H 8.966 0.02 1 1355 . 158 GLU HA H 4.004 0.02 1 1356 . 158 GLU HB2 H 2.299 0.02 2 1357 . 158 GLU HB3 H 2.180 0.02 2 1358 . 158 GLU HG2 H 3.003 0.02 2 1359 . 158 GLU HG3 H 2.669 0.02 2 1360 . 158 GLU N N 122.338 0.05 1 1361 . 159 PHE CA C 58.479 0.05 1 1362 . 159 PHE CB C 36.613 0.05 1 1363 . 159 PHE H H 8.637 0.02 1 1364 . 159 PHE HA H 3.955 0.02 1 1365 . 159 PHE HB2 H 3.508 0.02 2 1366 . 159 PHE HB3 H 3.189 0.02 2 1367 . 159 PHE HD1 H 7.009 0.02 1 1368 . 159 PHE HE1 H 6.582 0.02 1 1369 . 159 PHE HE2 H 6.582 0.02 1 1370 . 159 PHE HD2 H 7.009 0.02 1 1371 . 159 PHE N N 122.902 0.05 1 1372 . 160 VAL CA C 64.094 0.05 1 1373 . 160 VAL CB C 27.826 0.05 1 1374 . 160 VAL CG1 C 19.883 0.05 1 1375 . 160 VAL CG2 C 17.937 0.05 1 1376 . 160 VAL H H 8.677 0.02 1 1377 . 160 VAL HA H 3.024 0.02 1 1378 . 160 VAL HB H 1.806 0.02 1 1379 . 160 VAL HG1 H 0.704 0.02 2 1380 . 160 VAL HG2 H 0.515 0.02 2 1381 . 160 VAL N N 120.218 0.05 1 1382 . 161 ALA CA C 51.576 0.05 1 1383 . 161 ALA CB C 14.036 0.05 1 1384 . 161 ALA H H 7.793 0.02 1 1385 . 161 ALA HA H 3.974 0.02 1 1386 . 161 ALA HB H 1.392 0.02 1 1387 . 161 ALA N N 119.934 0.05 1 1388 . 162 MET CA C 55.190 0.05 1 1389 . 162 MET CB C 27.975 0.05 1 1390 . 162 MET H H 7.379 0.02 1 1391 . 162 MET HA H 3.914 0.02 1 1392 . 162 MET HB2 H 2.506 0.02 2 1393 . 162 MET HB3 H 2.092 0.02 2 1394 . 162 MET HG2 H 2.257 0.02 1 1395 . 162 MET HG3 H 2.257 0.02 1 1396 . 162 MET N N 117.158 0.05 1 1397 . 163 MET CA C 52.245 0.05 1 1398 . 163 MET H H 7.566 0.02 1 1399 . 163 MET N N 116.185 0.05 1 1400 . 164 GLN CA C 52.955 0.05 1 1401 . 164 GLN CB C 25.253 0.05 1 1402 . 164 GLN CG C 30.716 0.05 1 1403 . 164 GLN H H 7.832 0.02 1 1404 . 164 GLN HA H 4.192 0.02 1 1405 . 164 GLN HB2 H 2.021 0.02 2 1406 . 164 GLN HB3 H 1.929 0.02 2 1407 . 164 GLN HG2 H 2.384 0.02 2 1408 . 164 GLN HG3 H 2.182 0.02 2 1409 . 164 GLN HE21 H 7.307 0.02 1 1410 . 164 GLN HE22 H 6.755 0.02 1 1411 . 164 GLN N N 115.701 0.05 1 1412 . 164 GLN NE2 N 112.021 0.05 1 1413 . 165 LYS CA C 53.713 0.05 1 1414 . 165 LYS CB C 29.162 0.05 1 1415 . 165 LYS H H 7.388 0.02 1 1416 . 165 LYS HA H 4.203 0.02 1 1417 . 165 LYS HB2 H 1.809 0.02 1 1418 . 165 LYS HB3 H 1.809 0.02 1 1419 . 165 LYS HE2 H 2.439 0.02 1 1420 . 165 LYS HE3 H 2.439 0.02 1 1421 . 165 LYS N N 121.075 0.05 1 1422 . 166 GLY CA C 41.857 0.05 1 1423 . 166 GLY H H 8.387 0.02 1 1424 . 166 GLY HA2 H 3.899 0.02 2 1425 . 166 GLY HA3 H 4.606 0.02 2 1426 . 166 GLY N N 110.252 0.05 1 1427 . 167 SER CA C 54.924 0.05 1 1428 . 167 SER CB C 60.900 0.05 1 1429 . 167 SER H H 8.044 0.02 1 1430 . 167 SER HA H 3.787 0.02 1 1431 . 167 SER HB2 H 4.460 0.02 2 1432 . 167 SER HB3 H 4.609 0.02 2 1433 . 167 SER N N 115.497 0.05 1 1434 . 168 ILE CA C 58.411 0.05 1 1435 . 168 ILE CB C 34.566 0.05 1 1436 . 168 ILE CG1 C 24.129 0.05 1 1437 . 168 ILE CG2 C 14.467 0.05 1 1438 . 168 ILE CD1 C 9.625 0.05 1 1439 . 168 ILE H H 8.223 0.02 1 1440 . 168 ILE HA H 4.190 0.02 1 1441 . 168 ILE HB H 1.901 0.02 1 1442 . 168 ILE HG12 H 1.428 0.02 1 1443 . 168 ILE HG13 H 1.428 0.02 1 1444 . 168 ILE HG2 H 0.872 0.02 1 1445 . 168 ILE HD1 H 0.779 0.02 1 1446 . 168 ILE N N 121.583 0.05 1 1447 . 169 THR CA C 58.224 0.05 1 1448 . 169 THR CB C 66.656 0.05 1 1449 . 169 THR CG2 C 18.224 0.05 1 1450 . 169 THR H H 7.966 0.02 1 1451 . 169 THR HA H 4.355 0.02 1 1452 . 169 THR HB H 4.261 0.02 1 1453 . 169 THR HG2 H 1.139 0.02 1 1454 . 169 THR N N 114.704 0.05 1 1455 . 170 GLY CA C 42.331 0.05 1 1456 . 170 GLY H H 7.815 0.02 1 1457 . 170 GLY HA2 H 3.743 0.02 1 1458 . 170 GLY HA3 H 3.743 0.02 1 1459 . 170 GLY N N 116.625 0.05 1 stop_ save_