data_7055 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for PTH from Mycobacterium tuberculosis H37Rv ; _BMRB_accession_number 7055 _BMRB_flat_file_name bmr7055.str _Entry_type original _Submission_date 2006-04-07 _Accession_date 2006-04-07 _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 Bal Naresh C. . 2 Agrawal Himanshu . . 3 Meher Akshaya K. . 4 Pulavarti Surya V.S.R.K. . 5 Jain Anupam . . 6 Kelly Geoff . . 7 Frenkiel Thomas A. . 8 Pastore Annalisa . . 9 Arora Ashish . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 854 "13C chemical shifts" 730 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 update BMRB 'complete entry citation' 2006-08-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of peptidyl-tRNA hydrolase from Mycobacterium tuberculosis H37Rv' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16821126 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bal Naresh C. . 2 Agrawal Himanshu . . 3 Meher Akshaya K. . 4 Pulavarti Surya V.S.R.K. . 5 Jain Anupam . . 6 Kelly Geoff . . 7 Frenkiel Thomas A. . 8 Pastore Annalisa . . 9 Arora Ashish . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 53 _Page_last 53 _Year 2006 _Details . loop_ _Keyword 'Mycobacterium tuberculosis H37Rv' 'peptidyl-tRNA hydrolase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PTH monomer' _Enzyme_commission_number 3.1.1.29 loop_ _Mol_system_component_name _Mol_label 'PTH monomer' $Peptidyl-tRNA_hydrolase stop_ _System_molecular_weight 20455.3301 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'PTH monomer' stop_ loop_ _Biological_function 'peptidyl-tRNA hydrolase' stop_ _Database_query_date . _Details 'Monomeric Peptidyl-tRNA hydrolase' save_ ######################## # Monomeric polymers # ######################## save_Peptidyl-tRNA_hydrolase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PTH _Molecular_mass 20455.3301 _Mol_thiol_state 'all free' loop_ _Biological_function 'peptidyl-tRNA hydrolase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 191 _Mol_residue_sequence ; MAEPLLVVGLGNPGANYART RHNLGFVVADLLAARLGAKF KAHKRSGAEVATGRSAGRSL VLAKPRCYMNESGRQIGPLA KFYSVAPANIIVIHDDLDLE FGRIRLKIGGGEGGHNGLRS VVAALGTKDFQRVRIGIGRP PGRKDPAAFVLENFTPAERA EVPTICEQAADATELLIEQG MEPAQNRVHAW ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 PRO 5 LEU 6 LEU 7 VAL 8 VAL 9 GLY 10 LEU 11 GLY 12 ASN 13 PRO 14 GLY 15 ALA 16 ASN 17 TYR 18 ALA 19 ARG 20 THR 21 ARG 22 HIS 23 ASN 24 LEU 25 GLY 26 PHE 27 VAL 28 VAL 29 ALA 30 ASP 31 LEU 32 LEU 33 ALA 34 ALA 35 ARG 36 LEU 37 GLY 38 ALA 39 LYS 40 PHE 41 LYS 42 ALA 43 HIS 44 LYS 45 ARG 46 SER 47 GLY 48 ALA 49 GLU 50 VAL 51 ALA 52 THR 53 GLY 54 ARG 55 SER 56 ALA 57 GLY 58 ARG 59 SER 60 LEU 61 VAL 62 LEU 63 ALA 64 LYS 65 PRO 66 ARG 67 CYS 68 TYR 69 MET 70 ASN 71 GLU 72 SER 73 GLY 74 ARG 75 GLN 76 ILE 77 GLY 78 PRO 79 LEU 80 ALA 81 LYS 82 PHE 83 TYR 84 SER 85 VAL 86 ALA 87 PRO 88 ALA 89 ASN 90 ILE 91 ILE 92 VAL 93 ILE 94 HIS 95 ASP 96 ASP 97 LEU 98 ASP 99 LEU 100 GLU 101 PHE 102 GLY 103 ARG 104 ILE 105 ARG 106 LEU 107 LYS 108 ILE 109 GLY 110 GLY 111 GLY 112 GLU 113 GLY 114 GLY 115 HIS 116 ASN 117 GLY 118 LEU 119 ARG 120 SER 121 VAL 122 VAL 123 ALA 124 ALA 125 LEU 126 GLY 127 THR 128 LYS 129 ASP 130 PHE 131 GLN 132 ARG 133 VAL 134 ARG 135 ILE 136 GLY 137 ILE 138 GLY 139 ARG 140 PRO 141 PRO 142 GLY 143 ARG 144 LYS 145 ASP 146 PRO 147 ALA 148 ALA 149 PHE 150 VAL 151 LEU 152 GLU 153 ASN 154 PHE 155 THR 156 PRO 157 ALA 158 GLU 159 ARG 160 ALA 161 GLU 162 VAL 163 PRO 164 THR 165 ILE 166 CYS 167 GLU 168 GLN 169 ALA 170 ALA 171 ASP 172 ALA 173 THR 174 GLU 175 LEU 176 LEU 177 ILE 178 GLU 179 GLN 180 GLY 181 MET 182 GLU 183 PRO 184 ALA 185 GLN 186 ASN 187 ARG 188 VAL 189 HIS 190 ALA 191 TRP 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 PDB 2JRC "Solution Structure Of Peptidyl-Trna Hydrolase From Mycobacterium Tuberculosis H37rv" 100.00 204 100.00 100.00 1.87e-134 PDB 2Z2I "Crystal Structure Of Peptidyl-Trna Hydrolase From Mycobacterium Tuberculosis" 100.00 191 100.00 100.00 2.00e-134 PDB 2Z2J "Crystal Structure Of Peptidyl-trna Hydrolase From Mycobacterium Tuberculosis" 100.00 191 100.00 100.00 2.00e-134 PDB 2Z2K "Crystal Structure Of Peptidyl-Trna Hydrolase From Mycobacterium Tuberculosis" 100.00 191 100.00 100.00 2.00e-134 PDB 3TCK "Crystal Structure Of Peptidyl-Trna Hydrolase From Mycobacterium Tuberculosis - Form 4" 100.00 191 100.00 100.00 2.00e-134 PDB 3TCN "Crystal Structures Of Peptidyl-Trna Hydrolase From Mycobacterium Tuberculosis - Form 2 Grown In Presence Of Pentaglycine" 100.00 191 100.00 100.00 2.00e-134 PDB 3TD2 "Crystal Structures Of Peptidyl-Trna Hydrolase From Mycobacterium Tuberculosis - Form 5" 100.00 191 100.00 100.00 2.00e-134 PDB 3TD6 "Peptidyl-Trna Hydrolase From Mycobacterium Tuberculosis From Trigonal Partially Dehydrated Crystal" 100.00 191 100.00 100.00 2.00e-134 DBJ BAH25334 "peptidyl-tRNA hydrolase [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 191 100.00 100.00 2.00e-134 DBJ BAL64931 "peptidyl-tRNA hydrolase [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 64.40 123 100.00 100.00 1.37e-82 DBJ BAQ04946 "peptidyl-tRNA hydrolase [Mycobacterium tuberculosis str. Kurono]" 100.00 191 100.00 100.00 2.00e-134 DBJ GAA44770 "peptidyl-tRNA hydrolase [Mycobacterium tuberculosis NCGM2209]" 100.00 191 100.00 100.00 2.00e-134 EMBL CAD93902 "PROBABLE PEPTIDYL-TRNA HYDROLASE PTH [Mycobacterium bovis AF2122/97]" 100.00 191 100.00 100.00 2.00e-134 EMBL CAL71058 "Probable peptidyl-trna hydrolase pth [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 191 100.00 100.00 2.00e-134 EMBL CCC26096 "putative peptidyl-tRNA hydrolase PTH [Mycobacterium africanum GM041182]" 100.00 191 100.00 100.00 2.00e-134 EMBL CCC43355 "putative peptidyl-tRNA hydrolase PTH [Mycobacterium canettii CIPT 140010059]" 100.00 191 100.00 100.00 2.00e-134 EMBL CCC63630 "probable peptidyl-trna hydrolase pth [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 191 100.00 100.00 2.00e-134 GB AAK45293 "peptidyl-tRNA hydrolase [Mycobacterium tuberculosis CDC1551]" 100.00 191 100.00 100.00 2.00e-134 GB ABQ72757 "peptidyl-tRNA hydrolase [Mycobacterium tuberculosis H37Ra]" 100.00 191 100.00 100.00 2.00e-134 GB ABR05375 "peptidyl-tRNA hydrolase pth [Mycobacterium tuberculosis F11]" 100.00 191 100.00 100.00 2.00e-134 GB ACT26062 "peptidyl-tRNA hydrolase pth [Mycobacterium tuberculosis KZN 1435]" 100.00 191 100.00 100.00 2.00e-134 GB AEB05122 "peptidyl-tRNA hydrolase pth [Mycobacterium tuberculosis KZN 4207]" 100.00 191 100.00 100.00 2.00e-134 REF NP_215530 "peptidyl-tRNA hydrolase [Mycobacterium tuberculosis H37Rv]" 100.00 191 100.00 100.00 2.00e-134 REF NP_335479 "peptidyl-tRNA hydrolase [Mycobacterium tuberculosis CDC1551]" 100.00 191 100.00 100.00 2.00e-134 REF NP_854698 "peptidyl-tRNA hydrolase [Mycobacterium bovis AF2122/97]" 100.00 191 100.00 100.00 2.00e-134 REF WP_003405251 "MULTISPECIES: peptidyl-tRNA hydrolase [Mycobacterium tuberculosis complex]" 100.00 191 100.00 100.00 2.00e-134 REF WP_003916286 "aminoacyl-tRNA hydrolase [Mycobacterium tuberculosis]" 68.06 130 99.23 100.00 1.04e-88 SP A1KHF2 "RecName: Full=Peptidyl-tRNA hydrolase; Short=PTH [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 191 100.00 100.00 2.00e-134 SP A5U157 "RecName: Full=Peptidyl-tRNA hydrolase; Short=PTH [Mycobacterium tuberculosis H37Ra]" 100.00 191 100.00 100.00 2.00e-134 SP C1AM05 "RecName: Full=Peptidyl-tRNA hydrolase; Short=PTH [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 191 100.00 100.00 2.00e-134 SP P65866 "RecName: Full=Peptidyl-tRNA hydrolase; Short=PTH [Mycobacterium bovis AF2122/97]" 100.00 191 100.00 100.00 2.00e-134 SP P9WHN6 "RecName: Full=Peptidyl-tRNA hydrolase; Short=PTH [Mycobacterium tuberculosis CDC1551]" 100.00 191 100.00 100.00 2.00e-134 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Peptidyl-tRNA_hydrolase 'Mycobacterium tuberculosis H37Rv' 83332 Eubacteria . Mycobacterium tuberculosis H37Rv stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Peptidyl-tRNA_hydrolase 'recombinant technology' E.coli Escherichia coli BL21DE3 plasmid pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Peptidyl-tRNA_hydrolase 0.8 mM '[U-15N; U-13C]' 'sodium phosphate' 20 mM . 'sodium chloride' 50 mM . NaN3 0.1 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_Varian_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityINOVA _Field_strength 600 _Details . save_ save_600MHz_Bruker_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_800MHz_Varian_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityINOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_H(CCCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH-TOCSY _Sample_label $sample_1 save_ save_(H)CC(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_15N-edited_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_H(CCCO)NH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_(H)CC(CO)NH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-edited_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details pH loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.5 mM pH 6.5 0.1 pH temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' HNCA HNCACB CBCA(CO)NH HCCH-TOCSY H(CCCO)NH-TOCSY (H)CC(CO)NH-TOCSY HNCO HN(CA)CO '15N-edited NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'PTH monomer' _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 4 4 PRO HA H 4.791 0.016 1 2 4 4 PRO HB2 H 2.063 0.016 2 3 4 4 PRO HB3 H 1.643 0.016 2 4 4 4 PRO HG2 H 2.018 0.016 1 5 4 4 PRO HG3 H 2.018 0.016 1 6 4 4 PRO HD2 H 3.852 0.016 1 7 4 4 PRO HD3 H 3.852 0.016 1 8 4 4 PRO C C 174.986 0.021 1 9 4 4 PRO CA C 62.924 0.084 1 10 4 4 PRO CB C 32.445 0.084 1 11 4 4 PRO CG C 27.140 0.084 1 12 4 4 PRO CD C 50.635 0.084 1 13 5 5 LEU H H 7.601 0.004 1 14 5 5 LEU HA H 4.973 0.016 1 15 5 5 LEU HB2 H 1.509 0.016 2 16 5 5 LEU HB3 H 1.289 0.016 2 17 5 5 LEU HG H 0.823 0.016 1 18 5 5 LEU HD1 H 0.823 0.016 1 19 5 5 LEU HD2 H 0.823 0.016 1 20 5 5 LEU C C 174.943 0.021 1 21 5 5 LEU CA C 53.833 0.084 1 22 5 5 LEU CB C 45.494 0.084 1 23 5 5 LEU CG C 27.056 0.084 1 24 5 5 LEU CD1 C 24.361 0.084 1 25 5 5 LEU CD2 C 24.361 0.084 1 26 5 5 LEU N N 117.439 0.034 1 27 6 6 LEU H H 8.139 0.005 1 28 6 6 LEU HA H 5.263 0.016 1 29 6 6 LEU HB2 H 1.841 0.016 2 30 6 6 LEU HB3 H 1.052 0.016 2 31 6 6 LEU HG H 1.340 0.016 1 32 6 6 LEU HD1 H 0.603 0.016 1 33 6 6 LEU HD2 H 0.603 0.016 1 34 6 6 LEU C C 173.406 0.021 1 35 6 6 LEU CA C 52.824 0.084 1 36 6 6 LEU CB C 45.919 0.084 1 37 6 6 LEU CG C 27.477 0.084 1 38 6 6 LEU CD1 C 25.456 0.084 1 39 6 6 LEU CD2 C 23.771 0.084 1 40 6 6 LEU N N 123.738 0.034 1 41 7 7 VAL H H 9.382 0.005 1 42 7 7 VAL HA H 4.953 0.016 1 43 7 7 VAL HB H 2.018 0.016 1 44 7 7 VAL HG1 H 0.720 0.016 1 45 7 7 VAL HG2 H 0.720 0.016 1 46 7 7 VAL C C 173.996 0.021 1 47 7 7 VAL CA C 60.571 0.084 1 48 7 7 VAL CB C 32.933 0.084 1 49 7 7 VAL CG1 C 21.161 0.084 1 50 7 7 VAL CG2 C 21.161 0.084 1 51 7 7 VAL N N 127.773 0.034 1 52 8 8 VAL H H 9.732 0.005 1 53 8 8 VAL HA H 5.024 0.016 1 54 8 8 VAL HB H 1.959 0.016 1 55 8 8 VAL HG1 H 0.735 0.016 1 56 8 8 VAL HG2 H 0.735 0.016 1 57 8 8 VAL C C 175.344 0.021 1 58 8 8 VAL CA C 59.561 0.084 1 59 8 8 VAL CB C 35.224 0.084 1 60 8 8 VAL CG1 C 20.908 0.084 1 61 8 8 VAL CG2 C 20.908 0.084 1 62 8 8 VAL N N 126.290 0.034 1 63 9 9 GLY H H 8.499 0.005 1 64 9 9 GLY HA2 H 4.747 0.016 2 65 9 9 GLY HA3 H 3.287 0.016 2 66 9 9 GLY C C 171.575 0.021 1 67 9 9 GLY CA C 44.487 0.084 1 68 9 9 GLY N N 112.201 0.034 1 69 10 10 LEU H H 7.167 0.005 1 70 10 10 LEU HA H 4.756 0.016 1 71 10 10 LEU HB2 H 1.950 0.016 2 72 10 10 LEU HB3 H 1.285 0.016 2 73 10 10 LEU HG H 0.477 0.016 1 74 10 10 LEU C C 175.554 0.021 1 75 10 10 LEU CA C 54.003 0.084 1 76 10 10 LEU CB C 42.298 0.084 1 77 10 10 LEU CG C 26.298 0.084 1 78 10 10 LEU CD1 C 21.582 0.084 1 79 10 10 LEU CD2 C 21.582 0.084 1 80 10 10 LEU N N 119.247 0.034 1 81 11 11 GLY H H 7.124 0.005 1 82 11 11 GLY HA2 H 3.700 0.016 2 83 11 11 GLY HA3 H 1.676 0.016 2 84 11 11 GLY C C 170.227 0.021 1 85 11 11 GLY CA C 44.066 0.084 1 86 11 11 GLY N N 108.323 0.034 1 87 12 12 ASN H H 9.030 0.005 1 88 12 12 ASN C C 173.364 0.021 1 89 12 12 ASN CA C 50.138 0.084 1 90 12 12 ASN CB C 41.238 0.084 1 91 12 12 ASN N N 115.991 0.034 1 92 13 13 PRO HA H 4.422 0.016 5 93 13 13 PRO HB2 H 2.191 0.016 5 94 13 13 PRO HB3 H 1.872 0.016 5 95 13 13 PRO HG2 H 2.051 0.016 5 96 13 13 PRO HG3 H 1.886 0.016 5 97 13 13 PRO HD2 H 3.523 0.016 5 98 13 13 PRO HD3 H 3.193 0.016 5 99 13 13 PRO C C 177.528 0.021 5 100 13 13 PRO CA C 62.255 0.084 5 101 13 13 PRO CB C 31.760 0.084 5 102 13 13 PRO CG C 27.030 0.084 5 103 13 13 PRO CD C 51.130 0.084 5 104 14 14 GLY H H 8.484 0.005 5 105 14 14 GLY C C 174.754 0.021 5 106 14 14 GLY CA C 47.060 0.084 5 107 14 14 GLY N N 108.937 0.034 5 108 16 16 ASN HA H 4.376 0.016 1 109 16 16 ASN HB2 H 2.430 0.016 1 110 16 16 ASN C C 176.496 0.021 1 111 16 16 ASN CA C 55.088 0.084 1 112 16 16 ASN CB C 36.656 0.084 1 113 17 17 TYR H H 7.338 0.005 1 114 17 17 TYR HA H 4.710 0.016 1 115 17 17 TYR HB2 H 3.287 0.016 2 116 17 17 TYR HB3 H 2.431 0.016 2 117 17 17 TYR C C 177.975 0.021 1 118 17 17 TYR CA C 58.129 0.084 1 119 17 17 TYR CB C 39.014 0.084 1 120 17 17 TYR N N 115.989 0.034 1 121 18 18 ALA H H 7.296 0.005 1 122 18 18 ALA HA H 4.398 0.016 1 123 18 18 ALA HB H 1.576 0.016 1 124 18 18 ALA C C 179.094 0.021 1 125 18 18 ALA CA C 55.587 0.084 1 126 18 18 ALA CB C 19.561 0.084 1 127 18 18 ALA N N 123.488 0.034 1 128 19 19 ARG H H 8.672 0.005 1 129 19 19 ARG HA H 4.846 0.016 1 130 19 19 ARG HB2 H 2.248 0.016 1 131 19 19 ARG HB3 H 2.248 0.016 1 132 19 19 ARG HG2 H 1.657 0.016 1 133 19 19 ARG HG3 H 1.657 0.016 1 134 19 19 ARG HD2 H 3.211 0.016 1 135 19 19 ARG HD3 H 3.211 0.016 1 136 19 19 ARG C C 175.680 0.021 1 137 19 19 ARG CA C 54.845 0.084 1 138 19 19 ARG CB C 29.413 0.084 1 139 19 19 ARG CG C 27.298 0.084 1 140 19 19 ARG CD C 43.447 0.084 1 141 19 19 ARG N N 115.128 0.034 1 142 20 20 THR H H 7.403 0.005 1 143 20 20 THR HA H 4.496 0.016 1 144 20 20 THR HB H 4.228 0.016 1 145 20 20 THR HG2 H 1.178 0.016 1 146 20 20 THR C C 177.386 0.021 1 147 20 20 THR CA C 60.990 0.084 1 148 20 20 THR CB C 73.021 0.084 1 149 20 20 THR CG2 C 23.603 0.084 1 150 20 20 THR N N 108.138 0.034 1 151 21 21 ARG H H 7.303 0.005 1 152 21 21 ARG HA H 4.569 0.016 1 153 21 21 ARG C C 176.628 0.021 1 154 21 21 ARG CA C 60.201 0.084 1 155 21 21 ARG CB C 29.778 0.084 1 156 21 21 ARG CG C 25.877 0.084 1 157 21 21 ARG CD C 42.887 0.084 1 158 21 21 ARG N N 120.292 0.034 1 159 22 22 HIS H H 7.980 0.005 1 160 22 22 HIS HA H 4.923 0.016 1 161 22 22 HIS HB2 H 3.759 0.016 2 162 22 22 HIS HB3 H 2.888 0.016 2 163 22 22 HIS C C 173.507 0.021 1 164 22 22 HIS CA C 52.908 0.084 1 165 22 22 HIS CB C 29.666 0.084 1 166 22 22 HIS N N 113.946 0.034 1 167 23 23 ASN H H 7.505 0.005 1 168 23 23 ASN HA H 4.810 0.016 1 169 23 23 ASN HB2 H 3.463 0.016 2 170 23 23 ASN HB3 H 2.493 0.016 2 171 23 23 ASN C C 176.896 0.021 1 172 23 23 ASN CA C 52.710 0.084 1 173 23 23 ASN CB C 39.856 0.084 1 174 23 23 ASN N N 116.051 0.034 1 175 24 24 LEU H H 7.529 0.005 1 176 24 24 LEU HA H 4.122 0.016 1 177 24 24 LEU HB2 H 1.832 0.016 2 178 24 24 LEU HB3 H 1.371 0.016 2 179 24 24 LEU HG H 1.331 0.016 1 180 24 24 LEU HD1 H 1.024 0.016 1 181 24 24 LEU HD2 H 1.024 0.016 1 182 24 24 LEU C C 178.418 0.021 1 183 24 24 LEU CA C 58.887 0.084 1 184 24 24 LEU CB C 43.645 0.084 1 185 24 24 LEU CG C 26.382 0.084 1 186 24 24 LEU CD1 C 22.929 0.084 1 187 24 24 LEU CD2 C 22.929 0.084 1 188 24 24 LEU N N 119.902 0.034 1 189 25 25 GLY H H 9.289 0.005 1 190 25 25 GLY HA2 H 4.280 0.016 2 191 25 25 GLY HA3 H 3.537 0.016 2 192 25 25 GLY C C 176.291 0.021 1 193 25 25 GLY CA C 48.352 0.084 1 194 25 25 GLY N N 103.954 0.034 1 195 26 26 PHE H H 7.139 0.005 1 196 26 26 PHE HA H 4.120 0.016 1 197 26 26 PHE HB2 H 3.714 0.016 2 198 26 26 PHE HB3 H 3.190 0.016 2 199 26 26 PHE C C 177.175 0.021 1 200 26 26 PHE CA C 58.803 0.084 1 201 26 26 PHE CB C 37.414 0.084 1 202 26 26 PHE N N 122.537 0.034 1 203 27 27 VAL H H 7.658 0.005 1 204 27 27 VAL HA H 3.779 0.016 1 205 27 27 VAL HB H 2.476 0.016 1 206 27 27 VAL HG1 H 1.237 0.016 2 207 27 27 VAL HG2 H 1.045 0.016 2 208 27 27 VAL C C 179.970 0.021 1 209 27 27 VAL CA C 66.635 0.084 1 210 27 27 VAL CB C 31.435 0.084 1 211 27 27 VAL CG1 C 22.256 0.084 1 212 27 27 VAL CG2 C 22.256 0.084 1 213 27 27 VAL N N 118.811 0.034 1 214 28 28 VAL H H 8.360 0.005 1 215 28 28 VAL HA H 3.552 0.016 1 216 28 28 VAL HB H 2.077 0.016 1 217 28 28 VAL HG1 H 1.104 0.016 2 218 28 28 VAL HG2 H 0.868 0.016 2 219 28 28 VAL C C 177.533 0.021 1 220 28 28 VAL CA C 66.971 0.084 1 221 28 28 VAL CB C 31.603 0.084 1 222 28 28 VAL CG1 C 23.266 0.084 1 223 28 28 VAL CG2 C 21.329 0.084 1 224 28 28 VAL N N 119.111 0.034 1 225 29 29 ALA H H 8.572 0.005 1 226 29 29 ALA HA H 3.969 0.016 1 227 29 29 ALA HB H 1.414 0.016 1 228 29 29 ALA C C 178.971 0.021 1 229 29 29 ALA CA C 56.144 0.084 1 230 29 29 ALA CB C 16.866 0.084 1 231 29 29 ALA N N 123.115 0.034 1 232 30 30 ASP H H 8.509 0.005 1 233 30 30 ASP HA H 4.614 0.016 1 234 30 30 ASP HB2 H 2.962 0.016 2 235 30 30 ASP HB3 H 2.549 0.016 2 236 30 30 ASP C C 180.165 0.021 1 237 30 30 ASP CA C 57.793 0.084 1 238 30 30 ASP CB C 39.856 0.084 1 239 30 30 ASP N N 118.016 0.034 1 240 31 31 LEU H H 8.034 0.005 1 241 31 31 LEU HA H 4.142 0.016 1 242 31 31 LEU HB2 H 1.841 0.016 2 243 31 31 LEU HB3 H 1.414 0.016 2 244 31 31 LEU HG H 1.635 0.016 1 245 31 31 LEU HD1 H 0.880 0.016 1 246 31 31 LEU HD2 H 0.880 0.016 1 247 31 31 LEU C C 178.291 0.021 1 248 31 31 LEU CA C 57.959 0.084 1 249 31 31 LEU CB C 42.214 0.084 1 250 31 31 LEU CG C 26.635 0.084 1 251 31 31 LEU CD1 C 23.747 0.084 1 252 31 31 LEU CD2 C 23.747 0.084 1 253 31 31 LEU N N 123.551 0.034 1 254 32 32 LEU H H 8.094 0.005 1 255 32 32 LEU HA H 3.820 0.016 1 256 32 32 LEU HB2 H 1.938 0.016 2 257 32 32 LEU HB3 H 1.286 0.016 2 258 32 32 LEU HG H 0.814 0.016 1 259 32 32 LEU HD1 H 0.919 0.016 1 260 32 32 LEU HD2 H 0.919 0.016 1 261 32 32 LEU C C 178.270 0.021 1 262 32 32 LEU CA C 58.118 0.084 1 263 32 32 LEU CB C 42.195 0.084 1 264 32 32 LEU CG C 26.709 0.084 1 265 32 32 LEU CD1 C 24.867 0.084 1 266 32 32 LEU CD2 C 24.867 0.084 1 267 32 32 LEU N N 121.383 0.034 1 268 33 33 ALA H H 8.464 0.005 1 269 33 33 ALA HA H 3.510 0.016 1 270 33 33 ALA HB H 1.219 0.016 1 271 33 33 ALA C C 179.176 0.021 1 272 33 33 ALA CA C 55.790 0.084 1 273 33 33 ALA CB C 17.624 0.084 1 274 33 33 ALA N N 121.022 0.034 1 275 34 34 ALA H H 7.738 0.005 1 276 34 34 ALA HA H 4.195 0.008 1 277 34 34 ALA HB H 1.554 0.008 1 278 34 34 ALA C C 181.934 0.021 1 279 34 34 ALA CA C 54.592 0.084 1 280 34 34 ALA CB C 17.540 0.084 1 281 34 34 ALA N N 119.356 0.034 1 282 35 35 ARG H H 8.245 0.005 1 283 35 35 ARG HA H 4.033 0.016 1 284 35 35 ARG HB2 H 1.960 0.016 2 285 35 35 ARG HB3 H 2.042 0.016 2 286 35 35 ARG HD2 H 3.336 0.016 1 287 35 35 ARG HD3 H 2.686 0.016 1 288 35 35 ARG C C 178.691 0.021 1 289 35 35 ARG CA C 59.898 0.084 1 290 35 35 ARG CB C 30.592 0.084 1 291 35 35 ARG CG C 27.140 0.084 1 292 35 35 ARG CD C 44.656 0.084 1 293 35 35 ARG N N 119.817 0.034 1 294 36 36 LEU H H 7.764 0.005 1 295 36 36 LEU HA H 4.266 0.016 1 296 36 36 LEU HB2 H 1.597 0.016 1 297 36 36 LEU HB3 H 1.597 0.016 1 298 36 36 LEU HD1 H 0.732 0.016 2 299 36 36 LEU HD2 H 0.560 0.016 2 300 36 36 LEU C C 177.533 0.021 1 301 36 36 LEU CA C 54.929 0.084 1 302 36 36 LEU CB C 42.635 0.084 1 303 36 36 LEU CG C 25.287 0.084 1 304 36 36 LEU CD1 C 22.761 0.084 1 305 36 36 LEU CD2 C 22.761 0.084 1 306 36 36 LEU N N 116.737 0.034 1 307 37 37 GLY H H 7.853 0.005 1 308 37 37 GLY HA2 H 3.950 0.016 2 309 37 37 GLY HA3 H 3.803 0.016 2 310 37 37 GLY C C 173.891 0.021 1 311 37 37 GLY CA C 46.087 0.084 1 312 37 37 GLY N N 109.474 0.034 1 313 38 38 ALA H H 8.183 0.005 1 314 38 38 ALA HA H 4.584 0.016 1 315 38 38 ALA HB H 1.016 0.016 1 316 38 38 ALA C C 175.259 0.021 1 317 38 38 ALA CA C 50.240 0.084 1 318 38 38 ALA CB C 22.087 0.084 1 319 38 38 ALA N N 123.208 0.034 1 320 39 39 LYS H H 8.127 0.005 1 321 39 39 LYS HA H 4.421 0.016 1 322 39 39 LYS HB2 H 1.386 0.016 1 323 39 39 LYS HG2 H 1.386 0.016 1 324 39 39 LYS HG3 H 1.386 0.016 1 325 39 39 LYS HD2 H 1.644 0.016 1 326 39 39 LYS HD3 H 1.644 0.016 1 327 39 39 LYS HE2 H 2.962 0.016 1 328 39 39 LYS HE3 H 2.962 0.016 1 329 39 39 LYS C C 176.165 0.021 1 330 39 39 LYS CA C 54.171 0.084 1 331 39 39 LYS CB C 34.635 0.084 1 332 39 39 LYS CG C 24.445 0.084 1 333 39 39 LYS CD C 28.740 0.084 1 334 39 39 LYS CE C 42.214 0.084 1 335 39 39 LYS N N 119.434 0.034 1 336 40 40 PHE H H 8.509 0.005 1 337 40 40 PHE HA H 4.242 0.016 1 338 40 40 PHE HB2 H 2.750 0.016 1 339 40 40 PHE HB3 H 2.750 0.016 1 340 40 40 PHE C C 176.628 0.021 1 341 40 40 PHE CA C 59.814 0.084 1 342 40 40 PHE CB C 40.361 0.084 1 343 40 40 PHE N N 121.204 0.034 1 344 41 41 LYS H H 9.081 0.005 1 345 41 41 LYS HA H 4.704 0.016 1 346 41 41 LYS HB2 H 1.917 0.016 2 347 41 41 LYS HB3 H 1.820 0.016 2 348 41 41 LYS HG2 H 1.762 0.016 1 349 41 41 LYS HG3 H 1.762 0.016 1 350 41 41 LYS HD2 H 1.460 0.016 1 351 41 41 LYS HD3 H 1.460 0.016 1 352 41 41 LYS HE2 H 3.016 0.016 1 353 41 41 LYS HE3 H 3.016 0.016 1 354 41 41 LYS C C 175.575 0.021 1 355 41 41 LYS CA C 54.761 0.084 1 356 41 41 LYS CB C 36.235 0.084 1 357 41 41 LYS CG C 29.161 0.084 1 358 41 41 LYS CD C 24.361 0.084 1 359 41 41 LYS CE C 42.129 0.084 1 360 41 41 LYS N N 121.947 0.034 1 361 42 42 ALA H H 8.614 0.005 1 362 42 42 ALA HA H 4.118 0.016 1 363 42 42 ALA HB H 1.320 0.016 1 364 42 42 ALA C C 176.923 0.021 1 365 42 42 ALA CA C 53.809 0.084 1 366 42 42 ALA CB C 18.382 0.084 1 367 42 42 ALA N N 124.929 0.034 1 368 43 43 HIS H H 8.931 0.005 1 369 43 43 HIS C C 175.238 0.021 1 370 43 43 HIS CA C 56.335 0.084 1 371 43 43 HIS CB C 31.975 0.084 1 372 43 43 HIS N N 126.341 0.034 1 373 44 44 LYS HA H 3.805 0.016 1 374 44 44 LYS HB2 H 1.650 0.016 1 375 44 44 LYS HB3 H 1.650 0.016 1 376 44 44 LYS HG2 H 1.331 0.016 1 377 44 44 LYS HG3 H 1.331 0.016 1 378 44 44 LYS HD2 H 1.294 0.016 1 379 44 44 LYS HD3 H 1.294 0.016 1 380 44 44 LYS HE2 H 2.920 0.016 1 381 44 44 LYS HE3 H 2.920 0.016 1 382 44 44 LYS C C 178.559 0.021 1 383 44 44 LYS CA C 59.645 0.084 1 384 44 44 LYS CB C 32.024 0.084 1 385 44 44 LYS CG C 24.698 0.084 1 386 44 44 LYS CD C 28.908 0.084 1 387 44 44 LYS CE C 41.877 0.084 1 388 45 45 ARG H H 7.863 0.005 1 389 45 45 ARG HA H 3.982 0.016 1 390 45 45 ARG HB2 H 1.451 0.016 2 391 45 45 ARG HB3 H 1.268 0.016 2 392 45 45 ARG HG2 H 1.471 0.016 1 393 45 45 ARG HG3 H 1.471 0.016 1 394 45 45 ARG HD2 H 2.994 0.016 1 395 45 45 ARG HD3 H 2.994 0.016 1 396 45 45 ARG C C 176.881 0.021 1 397 45 45 ARG CA C 58.045 0.084 1 398 45 45 ARG CB C 29.750 0.084 1 399 45 45 ARG CG C 27.224 0.084 1 400 45 45 ARG CD C 42.635 0.084 1 401 45 45 ARG N N 115.069 0.034 1 402 46 46 SER H H 7.813 0.005 1 403 46 46 SER HA H 4.513 0.016 1 404 46 46 SER HB2 H 4.299 0.016 2 405 46 46 SER HB3 H 3.591 0.016 2 406 46 46 SER C C 174.901 0.021 1 407 46 46 SER CA C 59.898 0.084 1 408 46 46 SER CB C 65.203 0.084 1 409 46 46 SER N N 111.282 0.034 1 410 47 47 GLY H H 8.434 0.005 1 411 47 47 GLY HA2 H 4.439 0.016 2 412 47 47 GLY HA3 H 3.643 0.016 2 413 47 47 GLY C C 173.659 0.021 1 414 47 47 GLY CA C 45.245 0.084 1 415 47 47 GLY N N 111.644 0.034 1 416 48 48 ALA H H 7.894 0.005 1 417 48 48 ALA HA H 4.450 0.016 1 418 48 48 ALA HB H 1.202 0.016 1 419 48 48 ALA C C 175.449 0.021 1 420 48 48 ALA CA C 51.455 0.084 1 421 48 48 ALA CB C 19.365 0.084 1 422 48 48 ALA N N 121.649 0.034 1 423 49 49 GLU H H 8.317 0.005 1 424 49 49 GLU HA H 4.925 0.016 1 425 49 49 GLU HB2 H 1.792 0.016 2 426 49 49 GLU HB3 H 1.635 0.016 2 427 49 49 GLU HG2 H 1.928 0.016 1 428 49 49 GLU HG3 H 1.928 0.016 1 429 49 49 GLU C C 175.849 0.021 1 430 49 49 GLU CA C 55.603 0.084 1 431 49 49 GLU CB C 32.064 0.084 1 432 49 49 GLU CG C 36.403 0.084 1 433 49 49 GLU N N 117.050 0.034 1 434 50 50 VAL H H 9.117 0.005 1 435 50 50 VAL HA H 5.582 0.016 1 436 50 50 VAL HB H 1.902 0.016 1 437 50 50 VAL HG1 H 0.775 0.016 1 438 50 50 VAL HG2 H 0.775 0.016 1 439 50 50 VAL C C 174.817 0.021 1 440 50 50 VAL CA C 59.982 0.084 1 441 50 50 VAL CB C 37.077 0.084 1 442 50 50 VAL CG1 C 21.940 0.084 1 443 50 50 VAL CG2 C 21.182 0.084 1 444 50 50 VAL N N 118.159 0.034 1 445 51 51 ALA H H 9.405 0.005 1 446 51 51 ALA HA H 4.731 0.016 1 447 51 51 ALA HB H 0.171 0.016 1 448 51 51 ALA C C 175.575 0.021 1 449 51 51 ALA CA C 49.877 0.084 1 450 51 51 ALA CB C 21.245 0.084 1 451 51 51 ALA N N 130.321 0.034 1 452 52 52 THR H H 8.245 0.005 1 453 52 52 THR HA H 5.051 0.016 1 454 52 52 THR HB H 4.277 0.016 1 455 52 52 THR HG2 H 1.123 0.016 1 456 52 52 THR C C 173.764 0.021 1 457 52 52 THR CA C 59.477 0.084 1 458 52 52 THR CB C 71.098 0.084 1 459 52 52 THR CG2 C 21.413 0.084 1 460 52 52 THR N N 111.004 0.034 1 461 53 53 GLY H H 8.150 0.005 1 462 53 53 GLY HA2 H 4.287 0.016 2 463 53 53 GLY HA3 H 3.676 0.016 2 464 53 53 GLY C C 171.238 0.021 1 465 53 53 GLY CA C 45.300 0.084 1 466 53 53 GLY N N 106.579 0.034 1 467 54 54 ARG H H 8.509 0.005 1 468 54 54 ARG HA H 5.197 0.016 1 469 54 54 ARG HB2 H 1.608 0.016 1 470 54 54 ARG HB3 H 1.608 0.016 1 471 54 54 ARG HG2 H 1.445 0.016 1 472 54 54 ARG HG3 H 1.445 0.016 1 473 54 54 ARG HD2 H 3.067 0.016 1 474 54 54 ARG HD3 H 3.067 0.016 1 475 54 54 ARG C C 174.817 0.021 1 476 54 54 ARG CA C 55.014 0.084 1 477 54 54 ARG CB C 33.560 0.084 1 478 54 54 ARG CG C 26.877 0.084 1 479 54 54 ARG CD C 43.308 0.084 1 480 54 54 ARG N N 121.204 0.034 1 481 55 55 SER H H 8.383 0.005 1 482 55 55 SER HA H 4.452 0.016 1 483 55 55 SER HB2 H 3.599 0.016 2 484 55 55 SER HB3 H 3.465 0.016 2 485 55 55 SER C C 174.222 0.021 1 486 55 55 SER CA C 57.456 0.084 1 487 55 55 SER CB C 64.950 0.084 1 488 55 55 SER N N 116.222 0.034 1 489 56 56 ALA H H 9.091 0.005 1 490 56 56 ALA HA H 4.020 0.016 1 491 56 56 ALA HB H 1.416 0.016 1 492 56 56 ALA C C 177.281 0.021 1 493 56 56 ALA CA C 52.999 0.084 1 494 56 56 ALA CB C 17.203 0.084 1 495 56 56 ALA N N 129.141 0.034 1 496 57 57 GLY H H 8.566 0.005 1 497 57 57 GLY HA2 H 4.070 0.016 2 498 57 57 GLY HA3 H 3.606 0.016 2 499 57 57 GLY C C 173.933 0.021 1 500 57 57 GLY CA C 45.329 0.084 1 501 57 57 GLY N N 103.806 0.034 1 502 58 58 ARG H H 8.160 0.005 1 503 58 58 ARG HA H 4.560 0.016 1 504 58 58 ARG HB2 H 1.785 0.016 1 505 58 58 ARG HB3 H 1.785 0.016 1 506 58 58 ARG HG2 H 1.615 0.016 1 507 58 58 ARG HG3 H 1.615 0.016 1 508 58 58 ARG HD2 H 3.156 0.016 1 509 58 58 ARG HD3 H 3.156 0.016 1 510 58 58 ARG C C 175.344 0.021 1 511 58 58 ARG CA C 54.003 0.084 1 512 58 58 ARG CB C 31.776 0.084 1 513 58 58 ARG CG C 26.129 0.084 1 514 58 58 ARG CD C 43.224 0.084 1 515 58 58 ARG N N 121.212 0.034 1 516 59 59 SER H H 8.597 0.005 1 517 59 59 SER HA H 4.510 0.016 1 518 59 59 SER HB2 H 3.881 0.016 2 519 59 59 SER HB3 H 3.742 0.016 2 520 59 59 SER C C 172.391 0.021 1 521 59 59 SER CA C 59.224 0.084 1 522 59 59 SER CB C 63.519 0.084 1 523 59 59 SER N N 118.977 0.034 1 524 60 60 LEU H H 8.518 0.005 1 525 60 60 LEU HA H 4.997 0.016 1 526 60 60 LEU HB2 H 1.224 0.016 1 527 60 60 LEU HB3 H 1.224 0.016 1 528 60 60 LEU HG H 1.438 0.016 1 529 60 60 LEU HD1 H 0.686 0.016 1 530 60 60 LEU HD2 H 0.686 0.016 1 531 60 60 LEU C C 175.386 0.021 1 532 60 60 LEU CA C 53.414 0.084 1 533 60 60 LEU CB C 45.666 0.084 1 534 60 60 LEU CG C 25.708 0.084 1 535 60 60 LEU CD1 C 25.708 0.084 1 536 60 60 LEU CD2 C 25.708 0.084 1 537 60 60 LEU N N 123.627 0.034 1 538 61 61 VAL H H 8.491 0.005 1 539 61 61 VAL HA H 4.153 0.016 1 540 61 61 VAL HB H 1.585 0.016 1 541 61 61 VAL HG1 H 0.323 0.016 2 542 61 61 VAL HG2 H 0.133 0.016 2 543 61 61 VAL C C 173.680 0.021 1 544 61 61 VAL CA C 61.551 0.084 1 545 61 61 VAL CB C 33.119 0.084 1 546 61 61 VAL CG1 C 21.077 0.084 1 547 61 61 VAL CG2 C 19.050 0.084 1 548 61 61 VAL N N 124.588 0.034 1 549 62 62 LEU H H 9.112 0.005 1 550 62 62 LEU HA H 5.471 0.016 1 551 62 62 LEU HB2 H 1.385 0.016 1 552 62 62 LEU HB3 H 1.385 0.016 1 553 62 62 LEU HG H 1.397 0.016 1 554 62 62 LEU HD1 H 0.715 0.016 2 555 62 62 LEU HD2 H 0.569 0.016 2 556 62 62 LEU C C 176.059 0.021 1 557 62 62 LEU CA C 52.992 0.084 1 558 62 62 LEU CB C 44.487 0.084 1 559 62 62 LEU CG C 28.096 0.084 1 560 62 62 LEU CD1 C 25.035 0.084 1 561 62 62 LEU CD2 C 25.035 0.084 1 562 62 62 LEU N N 127.639 0.084 1 563 63 63 ALA H H 9.436 0.005 1 564 63 63 ALA HA H 5.797 0.016 1 565 63 63 ALA HB H 1.074 0.016 1 566 63 63 ALA C C 175.344 0.021 1 567 63 63 ALA CA C 50.368 0.084 1 568 63 63 ALA CB C 24.782 0.084 1 569 63 63 ALA N N 123.193 0.034 1 570 64 64 LYS H H 8.342 0.005 1 571 64 64 LYS C C 173.849 0.021 1 572 64 64 LYS CA C 53.133 0.084 1 573 64 64 LYS CB C 34.820 0.084 1 574 64 64 LYS N N 118.150 0.034 1 575 65 65 PRO HA H 4.605 0.016 1 576 65 65 PRO HB2 H 2.332 0.016 1 577 65 65 PRO HG2 H 1.608 0.016 2 578 65 65 PRO HG3 H 2.332 0.016 2 579 65 65 PRO HD2 H 3.746 0.016 1 580 65 65 PRO HD3 H 3.746 0.016 1 581 65 65 PRO C C 175.175 0.021 1 582 65 65 PRO CA C 62.677 0.084 1 583 65 65 PRO CB C 32.866 0.084 1 584 65 65 PRO CG C 28.150 0.084 1 585 65 65 PRO CD C 51.561 0.084 1 586 66 66 ARG H H 9.347 0.005 1 587 66 66 ARG HA H 4.553 0.016 1 588 66 66 ARG HB2 H 2.064 0.016 2 589 66 66 ARG HB3 H 1.840 0.016 2 590 66 66 ARG HG2 H 1.635 0.016 1 591 66 66 ARG HG3 H 1.635 0.016 1 592 66 66 ARG HD2 H 3.104 0.016 1 593 66 66 ARG HD3 H 3.104 0.016 1 594 66 66 ARG C C 175.112 0.021 1 595 66 66 ARG CA C 54.929 0.084 1 596 66 66 ARG CB C 31.182 0.084 1 597 66 66 ARG CG C 27.645 0.084 1 598 66 66 ARG CD C 43.729 0.084 1 599 66 66 ARG N N 119.836 0.034 1 600 67 67 CYS H H 7.352 0.005 1 601 67 67 CYS HA H 4.731 0.016 1 602 67 67 CYS HB2 H 3.487 0.016 2 603 67 67 CYS HB3 H 2.754 0.016 2 604 67 67 CYS C C 172.122 0.021 1 605 67 67 CYS CA C 54.256 0.084 1 606 67 67 CYS CB C 30.677 0.084 1 607 67 67 CYS N N 115.396 0.034 1 608 68 68 TYR H H 8.259 0.005 1 609 68 68 TYR HA H 4.516 0.016 1 610 68 68 TYR HB2 H 3.265 0.016 2 611 68 68 TYR HB3 H 2.888 0.016 2 612 68 68 TYR C C 178.249 0.021 1 613 68 68 TYR CA C 59.645 0.084 1 614 68 68 TYR CB C 38.171 0.084 1 615 68 68 TYR N N 116.475 0.034 1 616 69 69 MET H H 8.260 0.005 1 617 69 69 MET C C 179.133 0.021 1 618 69 69 MET CA C 58.571 0.084 1 619 69 69 MET CB C 33.001 0.084 1 620 69 69 MET CG C 31.266 0.084 1 621 69 69 MET N N 119.610 0.034 1 622 70 70 ASN H H 8.657 0.005 1 623 70 70 ASN HA H 4.358 0.016 1 624 70 70 ASN HB2 H 2.976 0.016 2 625 70 70 ASN HB3 H 2.824 0.016 2 626 70 70 ASN C C 175.512 0.021 1 627 70 70 ASN CA C 55.266 0.084 1 628 70 70 ASN CB C 37.213 0.084 1 629 70 70 ASN N N 115.885 0.034 1 630 71 71 GLU H H 8.023 0.005 1 631 71 71 GLU HA H 4.749 0.016 1 632 71 71 GLU HB2 H 2.051 0.016 1 633 71 71 GLU HB3 H 2.051 0.016 1 634 71 71 GLU HG2 H 2.293 0.016 1 635 71 71 GLU HG3 H 2.293 0.016 1 636 71 71 GLU C C 176.881 0.021 1 637 71 71 GLU CA C 55.519 0.084 1 638 71 71 GLU CB C 30.929 0.084 1 639 71 71 GLU CG C 36.571 0.084 1 640 71 71 GLU N N 117.189 0.034 1 641 72 72 SER H H 7.703 0.005 1 642 72 72 SER HA H 3.980 0.016 1 643 72 72 SER HB2 H 3.589 0.016 1 644 72 72 SER HB3 H 3.589 0.016 1 645 72 72 SER C C 177.359 0.021 1 646 72 72 SER CA C 63.603 0.084 1 647 72 72 SER CB C 63.603 0.084 1 648 72 72 SER N N 116.222 0.034 1 649 73 73 GLY H H 9.387 0.005 1 650 73 73 GLY HA2 H 3.886 0.016 2 651 73 73 GLY HA3 H 3.333 0.016 2 652 73 73 GLY C C 174.143 0.021 1 653 73 73 GLY CA C 48.108 0.084 1 654 73 73 GLY N N 109.622 0.034 1 655 74 74 ARG H H 8.085 0.005 1 656 74 74 ARG HA H 4.191 0.016 1 657 74 74 ARG HB2 H 2.028 0.016 1 658 74 74 ARG HB3 H 2.028 0.016 1 659 74 74 ARG HG2 H 1.796 0.016 1 660 74 74 ARG HG3 H 1.796 0.016 1 661 74 74 ARG HD2 H 3.272 0.016 1 662 74 74 ARG HD3 H 3.272 0.016 1 663 74 74 ARG C C 177.323 0.021 1 664 74 74 ARG CA C 58.200 0.084 1 665 74 74 ARG CB C 29.367 0.084 1 666 74 74 ARG CG C 27.352 0.084 1 667 74 74 ARG CD C 43.551 0.084 1 668 74 74 ARG N N 118.635 0.034 1 669 75 75 GLN H H 7.282 0.005 1 670 75 75 GLN HA H 4.686 0.016 1 671 75 75 GLN HB2 H 1.874 0.016 1 672 75 75 GLN HB3 H 1.874 0.016 1 673 75 75 GLN HG2 H 2.699 0.016 2 674 75 75 GLN HG3 H 2.529 0.016 2 675 75 75 GLN C C 176.733 0.021 1 676 75 75 GLN CA C 57.287 0.084 1 677 75 75 GLN CB C 29.245 0.084 1 678 75 75 GLN CG C 33.792 0.084 1 679 75 75 GLN N N 113.447 0.034 1 680 76 76 ILE H H 7.959 0.005 1 681 76 76 ILE HA H 3.635 0.016 1 682 76 76 ILE HB H 1.615 0.016 1 683 76 76 ILE HG12 H 1.323 0.016 1 684 76 76 ILE HG2 H 0.715 0.016 1 685 76 76 ILE HD1 H 0.569 0.016 1 686 76 76 ILE C C 176.544 0.021 1 687 76 76 ILE CA C 63.098 0.084 1 688 76 76 ILE CB C 37.329 0.084 1 689 76 76 ILE CG1 C 28.260 0.084 1 690 76 76 ILE CG2 C 16.950 0.084 1 691 76 76 ILE CD1 C 12.319 0.084 1 692 76 76 ILE N N 118.109 0.034 1 693 77 77 GLY H H 8.576 0.005 1 694 77 77 GLY C C 175.322 0.021 1 695 77 77 GLY CA C 48.232 0.084 1 696 77 77 GLY N N 105.819 0.034 1 697 78 78 PRO HA H 4.190 0.016 1 698 78 78 PRO HB2 H 2.420 0.016 2 699 78 78 PRO HB3 H 1.608 0.016 2 700 78 78 PRO HG2 H 2.372 0.016 2 701 78 78 PRO HG3 H 1.987 0.016 2 702 78 78 PRO HD2 H 3.547 0.016 2 703 78 78 PRO HD3 H 3.253 0.016 2 704 78 78 PRO C C 178.986 0.021 1 705 78 78 PRO CA C 65.119 0.084 1 706 78 78 PRO CB C 32.192 0.084 1 707 78 78 PRO CG C 27.982 0.084 1 708 78 78 PRO CD C 51.645 0.084 1 709 79 79 LEU H H 7.398 0.005 1 710 79 79 LEU HA H 3.961 0.016 1 711 79 79 LEU HB2 H 1.740 0.016 1 712 79 79 LEU HB3 H 1.740 0.016 1 713 79 79 LEU HG H 0.516 0.016 1 714 79 79 LEU HD1 H 0.516 0.016 1 715 79 79 LEU HD2 H 0.516 0.016 1 716 79 79 LEU C C 177.449 0.021 1 717 79 79 LEU CA C 58.382 0.084 1 718 79 79 LEU CB C 42.466 0.084 1 719 79 79 LEU CG C 26.550 0.084 1 720 79 79 LEU CD1 C 24.108 0.084 1 721 79 79 LEU CD2 C 24.108 0.084 1 722 79 79 LEU N N 119.013 0.034 1 723 80 80 ALA H H 8.258 0.005 1 724 80 80 ALA HA H 3.865 0.016 1 725 80 80 ALA HB H 1.414 0.016 1 726 80 80 ALA C C 179.786 0.021 1 727 80 80 ALA CA C 55.454 0.084 1 728 80 80 ALA CB C 17.203 0.084 1 729 80 80 ALA N N 120.353 0.034 1 730 81 81 LYS H H 7.625 0.005 1 731 81 81 LYS HA H 4.129 0.016 1 732 81 81 LYS HB2 H 1.849 0.016 1 733 81 81 LYS HB3 H 1.849 0.016 1 734 81 81 LYS HG2 H 1.374 0.016 1 735 81 81 LYS HG3 H 1.374 0.016 1 736 81 81 LYS HD2 H 1.629 0.016 1 737 81 81 LYS HD3 H 1.629 0.016 1 738 81 81 LYS HE2 H 2.953 0.016 1 739 81 81 LYS HE3 H 2.953 0.016 1 740 81 81 LYS C C 180.060 0.021 1 741 81 81 LYS CA C 58.382 0.084 1 742 81 81 LYS CB C 32.192 0.084 1 743 81 81 LYS CG C 24.685 0.084 1 744 81 81 LYS CD C 28.740 0.084 1 745 81 81 LYS CE C 42.214 0.084 1 746 81 81 LYS N N 116.051 0.034 1 747 82 82 PHE H H 8.464 0.005 1 748 82 82 PHE HA H 4.129 0.016 1 749 82 82 PHE HB2 H 3.129 0.016 1 750 82 82 PHE HB3 H 3.129 0.016 1 751 82 82 PHE C C 177.323 0.021 1 752 82 82 PHE CA C 60.993 0.084 1 753 82 82 PHE CB C 38.761 0.084 1 754 82 82 PHE N N 121.022 0.034 1 755 83 83 TYR H H 7.675 0.005 1 756 83 83 TYR HA H 4.390 0.016 1 757 83 83 TYR HB2 H 3.280 0.016 2 758 83 83 TYR HB3 H 2.473 0.016 2 759 83 83 TYR C C 173.596 0.021 1 760 83 83 TYR CA C 59.561 0.084 1 761 83 83 TYR CB C 39.098 0.084 1 762 83 83 TYR N N 114.601 0.034 1 763 84 84 SER H H 7.738 0.005 1 764 84 84 SER HA H 4.124 0.016 1 765 84 84 SER HB2 H 3.968 0.016 1 766 84 84 SER HB3 H 3.968 0.016 1 767 84 84 SER C C 173.401 0.021 1 768 84 84 SER CA C 58.719 0.084 1 769 84 84 SER CB C 61.322 0.084 1 770 84 84 SER N N 114.959 0.034 1 771 85 85 VAL H H 8.420 0.005 1 772 85 85 VAL HA H 4.183 0.016 1 773 85 85 VAL HB H 1.726 0.016 1 774 85 85 VAL HG1 H 0.959 0.016 2 775 85 85 VAL HG2 H 0.760 0.016 2 776 85 85 VAL C C 175.449 0.021 1 777 85 85 VAL CA C 61.125 0.084 1 778 85 85 VAL CB C 33.203 0.084 1 779 85 85 VAL CG1 C 22.256 0.084 1 780 85 85 VAL CG2 C 22.256 0.084 1 781 85 85 VAL N N 120.133 0.034 1 782 86 86 ALA H H 8.777 0.005 1 783 86 86 ALA C C 176.902 0.021 1 784 86 86 ALA CA C 50.223 0.084 1 785 86 86 ALA CB C 17.877 0.084 1 786 86 86 ALA N N 131.502 0.034 1 787 87 87 PRO HA H 4.027 0.016 1 788 87 87 PRO HB2 H 1.971 0.016 1 789 87 87 PRO HB3 H 1.971 0.016 1 790 87 87 PRO HG2 H 2.256 0.016 2 791 87 87 PRO HG3 H 1.971 0.016 2 792 87 87 PRO HD2 H 3.929 0.016 2 793 87 87 PRO HD3 H 3.812 0.016 2 794 87 87 PRO C C 175.638 0.021 1 795 87 87 PRO CA C 65.961 0.084 1 796 87 87 PRO CB C 31.687 0.084 1 797 87 87 PRO CG C 27.898 0.084 1 798 87 87 PRO CD C 49.877 0.084 1 799 88 88 ALA H H 7.733 0.005 1 800 88 88 ALA HA H 4.227 0.016 1 801 88 88 ALA HB H 1.361 0.016 1 802 88 88 ALA C C 178.397 0.021 1 803 88 88 ALA CA C 54.232 0.084 1 804 88 88 ALA CB C 18.719 0.084 1 805 88 88 ALA N N 113.650 0.034 1 806 89 89 ASN H H 8.313 0.005 1 807 89 89 ASN HA H 4.741 0.016 1 808 89 89 ASN HB2 H 3.546 0.016 2 809 89 89 ASN HB3 H 2.809 0.016 2 810 89 89 ASN C C 171.507 0.021 1 811 89 89 ASN CA C 52.403 0.084 1 812 89 89 ASN CB C 39.940 0.084 1 813 89 89 ASN N N 115.170 0.034 1 814 90 90 ILE H H 7.601 0.005 1 815 90 90 ILE HA H 4.886 0.016 1 816 90 90 ILE HB H 1.998 0.016 1 817 90 90 ILE HG2 H 0.507 0.016 1 818 90 90 ILE HD1 H 0.507 0.016 1 819 90 90 ILE C C 174.312 0.021 1 820 90 90 ILE CA C 60.824 0.084 1 821 90 90 ILE CB C 38.508 0.084 1 822 90 90 ILE CG2 C 15.603 0.084 1 823 90 90 ILE CD1 C 15.603 0.084 1 824 90 90 ILE N N 119.544 0.034 1 825 91 91 ILE H H 9.258 0.005 1 826 91 91 ILE HA H 4.590 0.016 1 827 91 91 ILE HB H 1.656 0.016 1 828 91 91 ILE HG2 H 0.692 0.016 1 829 91 91 ILE HD1 H 0.692 0.016 1 830 91 91 ILE C C 174.396 0.021 1 831 91 91 ILE CA C 59.898 0.084 1 832 91 91 ILE CB C 41.119 0.084 1 833 91 91 ILE CG2 C 18.298 0.084 1 834 91 91 ILE CD1 C 14.592 0.084 1 835 91 91 ILE N N 127.041 0.034 1 836 92 92 VAL H H 9.325 0.005 1 837 92 92 VAL HA H 4.953 0.016 1 838 92 92 VAL HB H 2.113 0.016 1 839 92 92 VAL HG1 H 0.789 0.016 2 840 92 92 VAL HG2 H 0.627 0.016 2 841 92 92 VAL C C 174.396 0.021 1 842 92 92 VAL CA C 60.993 0.084 1 843 92 92 VAL CB C 33.456 0.084 1 844 92 92 VAL CG1 C 22.424 0.084 1 845 92 92 VAL CG2 C 22.424 0.084 1 846 92 92 VAL N N 127.118 0.034 1 847 93 93 ILE H H 9.159 0.005 1 848 93 93 ILE HA H 4.953 0.016 1 849 93 93 ILE HB H 1.851 0.016 1 850 93 93 ILE HG2 H 0.878 0.016 1 851 93 93 ILE HD1 H 0.671 0.016 1 852 93 93 ILE C C 175.154 0.021 1 853 93 93 ILE CA C 60.571 0.084 1 854 93 93 ILE CB C 39.350 0.084 1 855 93 93 ILE CG2 C 18.971 0.084 1 856 93 93 ILE CD1 C 14.677 0.084 1 857 93 93 ILE N N 128.650 0.034 1 858 94 94 HIS H H 8.730 0.005 1 859 94 94 HIS HA H 5.404 0.016 1 860 94 94 HIS HB2 H 2.673 0.016 1 861 94 94 HIS HB3 H 2.673 0.016 1 862 94 94 HIS C C 171.806 0.021 1 863 94 94 HIS CA C 54.091 0.084 1 864 94 94 HIS CB C 32.613 0.084 1 865 94 94 HIS N N 121.303 0.034 1 866 95 95 ASP H H 9.823 0.005 1 867 95 95 ASP HA H 5.195 0.016 1 868 95 95 ASP HB2 H 3.086 0.016 2 869 95 95 ASP HB3 H 2.669 0.016 2 870 95 95 ASP C C 178.186 0.021 1 871 95 95 ASP CA C 52.824 0.084 1 872 95 95 ASP CB C 41.708 0.084 1 873 95 95 ASP N N 116.285 0.034 1 874 96 96 ASP H H 9.033 0.005 1 875 96 96 ASP HA H 5.471 0.016 1 876 96 96 ASP HB2 H 2.772 0.016 2 877 96 96 ASP HB3 H 2.033 0.016 2 878 96 96 ASP C C 176.417 0.021 1 879 96 96 ASP CA C 53.498 0.084 1 880 96 96 ASP CB C 46.508 0.084 1 881 96 96 ASP N N 124.564 0.034 1 882 97 97 LEU H H 9.087 0.005 1 883 97 97 LEU HA H 4.508 0.016 1 884 97 97 LEU HB2 H 1.822 0.016 2 885 97 97 LEU HB3 H 1.635 0.016 2 886 97 97 LEU HG H 2.087 0.016 1 887 97 97 LEU HD1 H 1.222 0.016 2 888 97 97 LEU HD2 H 1.018 0.016 2 889 97 97 LEU C C 177.323 0.021 1 890 97 97 LEU CA C 56.782 0.084 1 891 97 97 LEU CB C 44.066 0.084 1 892 97 97 LEU CG C 26.541 0.084 1 893 97 97 LEU CD1 C 25.350 0.084 1 894 97 97 LEU CD2 C 25.350 0.084 1 895 97 97 LEU N N 129.570 0.034 1 896 98 98 ASP H H 8.928 0.005 1 897 98 98 ASP HA H 4.697 0.016 1 898 98 98 ASP HB2 H 2.784 0.016 2 899 98 98 ASP HB3 H 2.599 0.016 2 900 98 98 ASP C C 175.070 0.021 1 901 98 98 ASP CA C 54.592 0.084 1 902 98 98 ASP CB C 40.782 0.084 1 903 98 98 ASP N N 116.096 0.034 1 904 99 99 LEU H H 7.136 0.005 1 905 99 99 LEU HA H 3.670 0.016 1 906 99 99 LEU HB2 H 1.650 0.016 1 907 99 99 LEU HB3 H 1.650 0.016 1 908 99 99 LEU C C 174.796 0.021 1 909 99 99 LEU CA C 52.516 0.084 1 910 99 99 LEU CB C 46.539 0.084 1 911 99 99 LEU N N 120.261 0.034 1 912 100 100 GLU H H 8.512 0.005 1 913 100 100 GLU HA H 4.005 0.016 1 914 100 100 GLU HB2 H 2.029 0.016 2 915 100 100 GLU HB3 H 1.859 0.016 2 916 100 100 GLU HG2 H 2.362 0.016 1 917 100 100 GLU HG3 H 2.362 0.016 1 918 100 100 GLU C C 175.007 0.021 1 919 100 100 GLU CA C 56.698 0.084 1 920 100 100 GLU CB C 30.174 0.084 1 921 100 100 GLU CG C 36.740 0.084 1 922 100 100 GLU N N 120.174 0.034 1 923 101 101 PHE H H 8.643 0.005 1 924 101 101 PHE HA H 3.952 0.016 1 925 101 101 PHE HB2 H 2.939 0.016 1 926 101 101 PHE HB3 H 2.939 0.016 1 927 101 101 PHE C C 176.354 0.021 1 928 101 101 PHE CA C 59.224 0.084 1 929 101 101 PHE CB C 39.014 0.084 1 930 101 101 PHE N N 121.131 0.034 1 931 102 102 GLY H H 8.325 0.005 1 932 102 102 GLY HA2 H 3.835 0.016 2 933 102 102 GLY HA3 H 2.865 0.016 2 934 102 102 GLY C C 172.396 0.021 1 935 102 102 GLY CA C 45.245 0.084 1 936 102 102 GLY N N 114.896 0.034 1 937 103 103 ARG H H 7.910 0.005 1 938 103 103 ARG HA H 4.427 0.016 1 939 103 103 ARG HB2 H 1.843 0.016 1 940 103 103 ARG HB3 H 1.843 0.016 1 941 103 103 ARG HG2 H 1.584 0.016 1 942 103 103 ARG HG3 H 1.584 0.016 1 943 103 103 ARG HD2 H 3.252 0.016 2 944 103 103 ARG HD3 H 3.095 0.016 2 945 103 103 ARG C C 174.838 0.021 1 946 103 103 ARG CA C 54.845 0.084 1 947 103 103 ARG CB C 30.677 0.084 1 948 103 103 ARG CG C 26.803 0.084 1 949 103 103 ARG CD C 42.719 0.084 1 950 103 103 ARG N N 119.715 0.034 1 951 104 104 ILE H H 8.575 0.005 1 952 104 104 ILE HA H 5.182 0.016 1 953 104 104 ILE HB H 1.629 0.016 1 954 104 104 ILE HG12 H 1.580 0.016 1 955 104 104 ILE HG13 H 1.580 0.016 1 956 104 104 ILE HG2 H 0.642 0.016 1 957 104 104 ILE HD1 H 0.902 0.016 1 958 104 104 ILE C C 176.396 0.021 1 959 104 104 ILE CA C 59.308 0.084 1 960 104 104 ILE CB C 39.940 0.084 1 961 104 104 ILE CG1 C 28.487 0.084 1 962 104 104 ILE CG2 C 17.456 0.084 1 963 104 104 ILE CD1 C 14.256 0.084 1 964 104 104 ILE N N 126.049 0.034 1 965 105 105 ARG H H 8.831 0.005 1 966 105 105 ARG C C 173.280 0.021 1 967 105 105 ARG CA C 52.422 0.084 1 968 105 105 ARG CB C 35.284 0.084 1 969 105 105 ARG CG C 29.329 0.084 1 970 105 105 ARG CD C 41.921 0.084 1 971 105 105 ARG N N 124.698 0.034 1 972 106 106 LEU H H 11.131 0.005 1 973 106 106 LEU HA H 5.522 0.016 1 974 106 106 LEU HB2 H 1.437 0.016 2 975 106 106 LEU HB3 H 1.770 0.016 2 976 106 106 LEU HG H 1.608 0.016 1 977 106 106 LEU HD1 H 0.870 0.016 2 978 106 106 LEU HD2 H 0.686 0.016 2 979 106 106 LEU C C 178.186 0.021 1 980 106 106 LEU CA C 52.992 0.084 1 981 106 106 LEU CB C 44.908 0.084 1 982 106 106 LEU CG C 27.813 0.084 1 983 106 106 LEU CD1 C 25.877 0.084 1 984 106 106 LEU CD2 C 25.877 0.084 1 985 106 106 LEU N N 123.396 0.034 1 986 107 107 LYS H H 8.686 0.005 1 987 107 107 LYS HA H 4.620 0.016 1 988 107 107 LYS HB2 H 1.748 0.016 2 989 107 107 LYS HB3 H 1.859 0.016 2 990 107 107 LYS HG2 H 1.349 0.016 1 991 107 107 LYS HG3 H 1.349 0.016 1 992 107 107 LYS HD2 H 1.635 0.016 1 993 107 107 LYS HD3 H 1.635 0.016 1 994 107 107 LYS HE2 H 2.964 0.016 1 995 107 107 LYS HE3 H 2.964 0.016 1 996 107 107 LYS C C 173.891 0.021 1 997 107 107 LYS CA C 56.361 0.084 1 998 107 107 LYS CB C 37.835 0.084 1 999 107 107 LYS CG C 24.529 0.084 1 1000 107 107 LYS CD C 29.245 0.084 1 1001 107 107 LYS CE C 42.129 0.084 1 1002 107 107 LYS N N 122.677 0.034 1 1003 108 108 ILE H H 8.485 0.005 1 1004 108 108 ILE HA H 4.605 0.016 1 1005 108 108 ILE HB H 1.586 0.016 1 1006 108 108 ILE HG12 H 1.386 0.016 1 1007 108 108 ILE HG13 H 1.386 0.016 1 1008 108 108 ILE HG2 H 0.793 0.016 1 1009 108 108 ILE HD1 H 0.840 0.016 1 1010 108 108 ILE C C 175.575 0.021 1 1011 108 108 ILE CA C 59.983 0.084 1 1012 108 108 ILE CB C 39.940 0.084 1 1013 108 108 ILE CG1 C 27.392 0.084 1 1014 108 108 ILE CG2 C 15.771 0.084 1 1015 108 108 ILE CD1 C 13.582 0.084 1 1016 108 108 ILE N N 122.129 0.034 1 1017 109 109 GLY H H 7.282 0.005 1 1018 109 109 GLY HA2 H 3.929 0.016 2 1019 109 109 GLY HA3 H 3.776 0.016 2 1020 109 109 GLY C C 172.248 0.021 1 1021 109 109 GLY CA C 44.656 0.084 1 1022 109 109 GLY N N 113.447 0.034 1 1023 110 110 GLY H H 7.926 0.005 1 1024 110 110 GLY C C 174.586 0.021 1 1025 110 110 GLY CA C 44.070 0.084 1 1026 110 110 GLY N N 103.592 0.034 1 1027 111 111 GLY HA2 H 4.094 0.016 2 1028 111 111 GLY HA3 H 3.887 0.016 2 1029 111 111 GLY C C 175.386 0.021 1 1030 111 111 GLY CA C 44.908 0.084 1 1031 112 112 GLU H H 8.648 0.005 1 1032 112 112 GLU HA H 4.227 0.016 1 1033 112 112 GLU HB2 H 2.170 0.016 1 1034 112 112 GLU HB3 H 2.170 0.016 1 1035 112 112 GLU HG2 H 2.108 0.016 1 1036 112 112 GLU HG3 H 2.108 0.016 1 1037 112 112 GLU C C 178.285 0.021 1 1038 112 112 GLU CA C 57.035 0.084 1 1039 112 112 GLU CB C 29.761 0.084 1 1040 112 112 GLU CG C 37.161 0.084 1 1041 112 112 GLU N N 116.896 0.034 1 1042 113 113 GLY H H 8.797 0.005 1 1043 113 113 GLY HA2 H 3.983 0.016 1 1044 113 113 GLY HA3 H 3.983 0.016 1 1045 113 113 GLY C C 176.123 0.021 1 1046 113 113 GLY CA C 47.226 0.084 1 1047 113 113 GLY N N 110.948 0.034 1 1048 114 114 GLY H H 8.597 0.005 1 1049 114 114 GLY HA2 H 4.057 0.016 2 1050 114 114 GLY HA3 H 3.731 0.016 2 1051 114 114 GLY C C 174.017 0.021 1 1052 114 114 GLY CA C 45.329 0.084 1 1053 114 114 GLY N N 106.885 0.034 1 1054 115 115 HIS H H 7.913 0.005 1 1055 115 115 HIS C C 176.354 0.021 1 1056 115 115 HIS CA C 57.820 0.084 1 1057 115 115 HIS CB C 32.554 0.084 1 1058 115 115 HIS N N 122.989 0.034 1 1059 116 116 ASN HA H 4.331 0.016 1 1060 116 116 ASN HB2 H 2.984 0.016 1 1061 116 116 ASN HB3 H 2.984 0.016 1 1062 116 116 ASN C C 177.843 0.021 1 1063 116 116 ASN CA C 56.277 0.084 1 1064 116 116 ASN CB C 36.319 0.084 1 1065 117 117 GLY H H 9.431 0.005 1 1066 117 117 GLY HA2 H 4.142 0.016 1 1067 117 117 GLY HA3 H 4.142 0.016 1 1068 117 117 GLY C C 175.238 0.021 1 1069 117 117 GLY CA C 47.014 0.084 1 1070 117 117 GLY N N 113.970 0.034 1 1071 118 118 LEU H H 8.065 0.005 1 1072 118 118 LEU HA H 3.857 0.016 1 1073 118 118 LEU HB2 H 1.822 0.016 2 1074 118 118 LEU HB3 H 1.311 0.016 2 1075 118 118 LEU HD1 H 0.240 0.016 2 1076 118 118 LEU HD2 H 0.461 0.016 2 1077 118 118 LEU C C 178.818 0.021 1 1078 118 118 LEU CA C 58.045 0.084 1 1079 118 118 LEU CB C 42.214 0.084 1 1080 118 118 LEU CD1 C 24.361 0.084 1 1081 118 118 LEU CD2 C 23.266 0.084 1 1082 118 118 LEU N N 123.457 0.034 1 1083 119 119 ARG H H 8.317 0.005 1 1084 119 119 ARG HA H 3.865 0.016 1 1085 119 119 ARG HB2 H 1.882 0.016 1 1086 119 119 ARG HB3 H 1.882 0.016 1 1087 119 119 ARG HG2 H 1.761 0.016 1 1088 119 119 ARG HG3 H 1.761 0.016 1 1089 119 119 ARG HD2 H 3.193 0.016 1 1090 119 119 ARG HD3 H 3.193 0.016 1 1091 119 119 ARG C C 178.165 0.021 1 1092 119 119 ARG CA C 60.150 0.084 1 1093 119 119 ARG CB C 30.256 0.084 1 1094 119 119 ARG CG C 27.394 0.084 1 1095 119 119 ARG CD C 43.392 0.084 1 1096 119 119 ARG N N 117.050 0.034 1 1097 120 120 SER H H 7.201 0.005 1 1098 120 120 SER HA H 4.212 0.016 1 1099 120 120 SER HB2 H 3.931 0.016 1 1100 120 120 SER HB3 H 3.931 0.016 1 1101 120 120 SER C C 178.165 0.021 1 1102 120 120 SER CA C 60.824 0.084 1 1103 120 120 SER CB C 63.435 0.084 1 1104 120 120 SER N N 112.624 0.034 1 1105 121 121 VAL H H 8.044 0.005 1 1106 121 121 VAL HA H 3.317 0.016 1 1107 121 121 VAL HB H 2.066 0.016 1 1108 121 121 VAL HG1 H 0.787 0.016 2 1109 121 121 VAL HG2 H 0.232 0.016 2 1110 121 121 VAL C C 176.838 0.021 1 1111 121 121 VAL CA C 68.235 0.084 1 1112 121 121 VAL CB C 31.182 0.084 1 1113 121 121 VAL CG1 C 23.435 0.084 1 1114 121 121 VAL CG2 C 22.497 0.084 1 1115 121 121 VAL N N 121.836 0.034 1 1116 122 122 VAL H H 8.651 0.005 1 1117 122 122 VAL HA H 3.922 0.016 1 1118 122 122 VAL HB H 2.154 0.016 1 1119 122 122 VAL HG1 H 1.313 0.016 2 1120 122 122 VAL HG2 H 0.782 0.016 2 1121 122 122 VAL C C 179.428 0.021 1 1122 122 122 VAL CA C 66.214 0.084 1 1123 122 122 VAL CB C 32.277 0.084 1 1124 122 122 VAL CG1 C 23.013 0.084 1 1125 122 122 VAL CG2 C 21.245 0.084 1 1126 122 122 VAL N N 120.243 0.034 1 1127 123 123 ALA H H 7.754 0.005 1 1128 123 123 ALA HA H 4.071 0.016 1 1129 123 123 ALA HB H 1.496 0.016 1 1130 123 123 ALA C C 179.702 0.021 1 1131 123 123 ALA CA C 54.671 0.084 1 1132 123 123 ALA CB C 17.961 0.084 1 1133 123 123 ALA N N 119.965 0.034 1 1134 124 124 ALA H H 7.658 0.005 1 1135 124 124 ALA HA H 4.154 0.016 1 1136 124 124 ALA HB H 1.348 0.016 1 1137 124 124 ALA C C 179.891 0.021 1 1138 124 124 ALA CA C 54.207 0.084 1 1139 124 124 ALA CB C 20.150 0.084 1 1140 124 124 ALA N N 118.811 0.034 1 1141 125 125 LEU H H 8.467 0.005 1 1142 125 125 LEU HA H 4.256 0.016 1 1143 125 125 LEU HB2 H 1.982 0.016 2 1144 125 125 LEU HB3 H 1.391 0.016 2 1145 125 125 LEU HG H 0.410 0.016 1 1146 125 125 LEU HD1 H 0.632 0.016 1 1147 125 125 LEU HD2 H 0.632 0.016 1 1148 125 125 LEU C C 178.354 0.021 1 1149 125 125 LEU CA C 55.182 0.084 1 1150 125 125 LEU CB C 42.550 0.084 1 1151 125 125 LEU CG C 26.550 0.084 1 1152 125 125 LEU CD1 C 21.666 0.084 1 1153 125 125 LEU CD2 C 21.666 0.084 1 1154 125 125 LEU N N 114.580 0.034 1 1155 126 126 GLY H H 8.205 0.005 1 1156 126 126 GLY HA2 H 4.049 0.016 2 1157 126 126 GLY HA3 H 3.839 0.016 2 1158 126 126 GLY C C 173.238 0.021 1 1159 126 126 GLY CA C 45.582 0.084 1 1160 126 126 GLY N N 106.802 0.034 1 1161 127 127 THR H H 7.397 0.005 1 1162 127 127 THR HA H 4.658 0.016 1 1163 127 127 THR HB H 4.329 0.016 1 1164 127 127 THR HG2 H 0.982 0.016 1 1165 127 127 THR C C 170.332 0.021 1 1166 127 127 THR CA C 59.056 0.084 1 1167 127 127 THR CB C 68.066 0.084 1 1168 127 127 THR CG2 C 19.224 0.084 1 1169 127 127 THR N N 111.412 0.034 1 1170 128 128 LYS H H 8.133 0.005 1 1171 128 128 LYS HA H 4.363 0.016 1 1172 128 128 LYS HG2 H 1.403 0.016 1 1173 128 128 LYS HG3 H 1.403 0.016 1 1174 128 128 LYS HD2 H 1.606 0.016 1 1175 128 128 LYS HD3 H 1.606 0.016 1 1176 128 128 LYS HE2 H 2.933 0.016 1 1177 128 128 LYS HE3 H 2.933 0.016 1 1178 128 128 LYS C C 178.860 0.021 1 1179 128 128 LYS CA C 56.108 0.084 1 1180 128 128 LYS CB C 33.119 0.084 1 1181 128 128 LYS CG C 25.287 0.084 1 1182 128 128 LYS CD C 29.077 0.084 1 1183 128 128 LYS CE C 41.961 0.084 1 1184 128 128 LYS N N 120.619 0.034 1 1185 129 129 ASP H H 8.668 0.005 1 1186 129 129 ASP HA H 4.387 0.016 1 1187 129 129 ASP HB2 H 2.454 0.016 1 1188 129 129 ASP HB3 H 2.574 0.016 1 1189 129 129 ASP C C 173.528 0.021 1 1190 129 129 ASP CA C 55.940 0.084 1 1191 129 129 ASP CB C 38.929 0.084 1 1192 129 129 ASP N N 126.195 0.034 1 1193 130 130 PHE H H 7.559 0.005 1 1194 130 130 PHE HA H 5.262 0.016 1 1195 130 130 PHE HB2 H 3.472 0.016 2 1196 130 130 PHE HB3 H 2.705 0.016 2 1197 130 130 PHE C C 176.123 0.021 1 1198 130 130 PHE CA C 54.677 0.084 1 1199 130 130 PHE CB C 41.708 0.084 1 1200 130 130 PHE N N 116.893 0.034 1 1201 131 131 GLN H H 8.957 0.005 1 1202 131 131 GLN HA H 4.620 0.016 1 1203 131 131 GLN HB2 H 1.975 0.016 1 1204 131 131 GLN HB3 H 1.975 0.016 1 1205 131 131 GLN HG2 H 2.552 0.016 1 1206 131 131 GLN HG3 H 2.552 0.016 1 1207 131 131 GLN C C 175.596 0.021 1 1208 131 131 GLN CA C 56.614 0.084 1 1209 131 131 GLN CB C 31.016 0.084 1 1210 131 131 GLN CG C 35.308 0.084 1 1211 131 131 GLN N N 121.156 0.034 1 1212 132 132 ARG H H 9.347 0.005 1 1213 132 132 ARG HA H 5.876 0.016 1 1214 132 132 ARG HB2 H 2.596 0.016 2 1215 132 132 ARG HB3 H 1.411 0.016 2 1216 132 132 ARG C C 175.049 0.021 1 1217 132 132 ARG CA C 55.856 0.084 1 1218 132 132 ARG CB C 32.024 0.084 1 1219 132 132 ARG CG C 27.477 0.084 1 1220 132 132 ARG CD C 45.666 0.084 1 1221 132 132 ARG N N 119.836 0.034 1 1222 133 133 VAL H H 8.599 0.005 1 1223 133 133 VAL HA H 4.049 0.016 1 1224 133 133 VAL HB H 1.907 0.016 1 1225 133 133 VAL HG1 H 0.730 0.016 2 1226 133 133 VAL HG2 H 0.636 0.016 2 1227 133 133 VAL C C 172.749 0.021 1 1228 133 133 VAL CA C 62.677 0.084 1 1229 133 133 VAL CB C 32.361 0.084 1 1230 133 133 VAL CG1 C 19.140 0.084 1 1231 133 133 VAL CG2 C 19.140 0.084 1 1232 133 133 VAL N N 123.274 0.034 1 1233 134 134 ARG H H 8.766 0.005 1 1234 134 134 ARG HA H 4.129 0.016 1 1235 134 134 ARG HB2 H 1.833 0.016 1 1236 134 134 ARG HB3 H 1.833 0.016 1 1237 134 134 ARG HG2 H 1.631 0.016 1 1238 134 134 ARG HG3 H 1.631 0.016 1 1239 134 134 ARG HD2 H 2.944 0.016 1 1240 134 134 ARG HD3 H 2.944 0.016 1 1241 134 134 ARG C C 175.365 0.021 1 1242 134 134 ARG CA C 53.919 0.084 1 1243 134 134 ARG CB C 32.833 0.084 1 1244 134 134 ARG CG C 28.740 0.084 1 1245 134 134 ARG CD C 45.161 0.084 1 1246 134 134 ARG N N 123.773 0.034 1 1247 135 135 ILE H H 8.464 0.005 1 1248 135 135 ILE HA H 4.311 0.016 1 1249 135 135 ILE HB H 1.555 0.016 1 1250 135 135 ILE HG2 H 0.593 0.016 1 1251 135 135 ILE HD1 H 0.593 0.016 1 1252 135 135 ILE C C 176.207 0.021 1 1253 135 135 ILE CA C 60.319 0.084 1 1254 135 135 ILE CB C 38.592 0.084 1 1255 135 135 ILE CG2 C 19.056 0.084 1 1256 135 135 ILE CD1 C 16.529 0.084 1 1257 135 135 ILE N N 121.022 0.034 1 1258 136 136 GLY H H 9.434 0.005 1 1259 136 136 GLY HA2 H 4.566 0.016 2 1260 136 136 GLY HA3 H 3.818 0.016 2 1261 136 136 GLY C C 175.091 0.021 1 1262 136 136 GLY CA C 49.119 0.084 1 1263 136 136 GLY N N 115.885 0.034 1 1264 137 137 ILE H H 8.012 0.005 1 1265 137 137 ILE HA H 5.195 0.016 1 1266 137 137 ILE HB H 2.438 0.016 1 1267 137 137 ILE HG2 H 1.324 0.016 1 1268 137 137 ILE HD1 H 1.109 0.016 1 1269 137 137 ILE C C 176.601 0.021 1 1270 137 137 ILE CA C 60.908 0.084 1 1271 137 137 ILE CB C 41.035 0.084 1 1272 137 137 ILE CG2 C 19.813 0.084 1 1273 137 137 ILE CD1 C 16.613 0.084 1 1274 137 137 ILE N N 113.291 0.034 1 1275 138 138 GLY H H 8.630 0.005 1 1276 138 138 GLY HA2 H 4.326 0.016 2 1277 138 138 GLY HA3 H 3.922 0.016 2 1278 138 138 GLY C C 169.048 0.021 1 1279 138 138 GLY CA C 45.329 0.084 1 1280 138 138 GLY N N 112.349 0.034 1 1281 139 139 ARG H H 7.481 0.005 1 1282 139 139 ARG C C 175.217 0.021 1 1283 139 139 ARG CA C 52.876 0.084 1 1284 139 139 ARG CB C 29.686 0.084 1 1285 139 139 ARG N N 111.208 0.034 1 1286 141 141 PRO HA H 4.605 0.016 5 1287 141 141 PRO HB2 H 2.106 0.016 5 1288 141 141 PRO HB3 H 2.106 0.016 5 1289 141 141 PRO HG2 H 1.543 0.016 5 1290 141 141 PRO HG3 H 1.445 0.016 5 1291 141 141 PRO HD2 H 3.613 0.016 5 1292 141 141 PRO HD3 H 3.121 0.016 5 1293 141 141 PRO C C 176.080 0.021 5 1294 141 141 PRO CA C 62.761 0.084 5 1295 141 141 PRO CB C 32.866 0.084 5 1296 141 141 PRO CG C 26.466 0.084 5 1297 141 141 PRO CD C 50.803 0.084 5 1298 142 142 GLY H H 8.223 0.005 5 1299 142 142 GLY C C 176.775 0.021 5 1300 142 142 GLY CA C 44.490 0.084 5 1301 142 142 GLY N N 106.995 0.034 5 1302 143 143 ARG HA H 4.281 0.016 1 1303 143 143 ARG HB2 H 2.035 0.016 1 1304 143 143 ARG HB3 H 2.035 0.016 1 1305 143 143 ARG HG2 H 1.585 0.016 2 1306 143 143 ARG HG3 H 1.675 0.016 2 1307 143 143 ARG HD2 H 3.171 0.016 1 1308 143 143 ARG HD3 H 3.171 0.016 1 1309 143 143 ARG C C 175.864 0.021 1 1310 143 143 ARG CA C 55.266 0.084 1 1311 143 143 ARG CB C 28.992 0.084 1 1312 143 143 ARG CG C 26.971 0.084 1 1313 143 143 ARG CD C 43.140 0.084 1 1314 144 144 LYS H H 7.555 0.005 1 1315 144 144 LYS HA H 4.071 0.016 1 1316 144 144 LYS HB2 H 1.615 0.016 2 1317 144 144 LYS HB3 H 1.788 0.016 2 1318 144 144 LYS HD2 H 1.508 0.016 1 1319 144 144 LYS HD3 H 1.508 0.016 1 1320 144 144 LYS HE2 H 3.001 0.016 1 1321 144 144 LYS HE3 H 3.001 0.016 1 1322 144 144 LYS C C 175.196 0.021 1 1323 144 144 LYS CA C 56.361 0.084 1 1324 144 144 LYS CB C 32.445 0.084 1 1325 144 144 LYS CG C 28.992 0.084 1 1326 144 144 LYS CD C 24.361 0.084 1 1327 144 144 LYS CE C 41.371 0.084 1 1328 144 144 LYS N N 121.851 0.034 1 1329 145 145 ASP H H 8.525 0.005 1 1330 145 145 ASP C C 176.186 0.021 1 1331 145 145 ASP CA C 52.277 0.084 1 1332 145 145 ASP CB C 42.265 0.084 1 1333 145 145 ASP N N 126.523 0.034 1 1334 146 146 PRO HA H 4.161 0.016 1 1335 146 146 PRO HB2 H 2.289 0.016 2 1336 146 146 PRO HB3 H 2.110 0.016 2 1337 146 146 PRO HG2 H 1.976 0.016 1 1338 146 146 PRO HG3 H 1.976 0.016 1 1339 146 146 PRO HD2 H 3.994 0.016 1 1340 146 146 PRO HD3 H 3.994 0.016 1 1341 146 146 PRO C C 177.365 0.021 1 1342 146 146 PRO CA C 65.708 0.084 1 1343 146 146 PRO CB C 32.227 0.084 1 1344 146 146 PRO CG C 27.308 0.084 1 1345 146 146 PRO CD C 51.224 0.084 1 1346 147 147 ALA H H 8.211 0.005 1 1347 147 147 ALA HA H 3.997 0.016 1 1348 147 147 ALA HB H 1.383 0.016 1 1349 147 147 ALA C C 179.176 0.021 1 1350 147 147 ALA CA C 54.326 0.084 1 1351 147 147 ALA CB C 18.129 0.084 1 1352 147 147 ALA N N 118.624 0.034 1 1353 148 148 ALA H H 7.200 0.005 1 1354 148 148 ALA HA H 4.221 0.016 1 1355 148 148 ALA HB H 1.510 0.016 1 1356 148 148 ALA C C 180.081 0.021 1 1357 148 148 ALA CA C 53.631 0.084 1 1358 148 148 ALA CB C 18.803 0.084 1 1359 148 148 ALA N N 118.000 0.034 1 1360 149 149 PHE H H 8.048 0.005 1 1361 149 149 PHE HA H 4.139 0.016 1 1362 149 149 PHE HB2 H 3.120 0.016 2 1363 149 149 PHE HB3 H 2.980 0.016 2 1364 149 149 PHE C C 178.102 0.021 1 1365 149 149 PHE CA C 60.235 0.084 1 1366 149 149 PHE CB C 40.952 0.084 1 1367 149 149 PHE N N 118.483 0.034 1 1368 150 150 VAL H H 7.692 0.005 1 1369 150 150 VAL HA H 3.734 0.016 1 1370 150 150 VAL HB H 1.608 0.016 1 1371 150 150 VAL HG1 H 1.056 0.016 2 1372 150 150 VAL HG2 H 0.161 0.016 2 1373 150 150 VAL C C 174.775 0.021 1 1374 150 150 VAL CA C 64.024 0.084 1 1375 150 150 VAL CB C 30.761 0.084 1 1376 150 150 VAL CG1 C 21.919 0.084 1 1377 150 150 VAL CG2 C 15.940 0.084 1 1378 150 150 VAL N N 107.820 0.034 1 1379 151 151 LEU H H 6.857 0.005 1 1380 151 151 LEU HA H 4.457 0.016 1 1381 151 151 LEU HB2 H 1.754 0.016 2 1382 151 151 LEU HB3 H 1.877 0.016 2 1383 151 151 LEU C C 175.049 0.021 1 1384 151 151 LEU CA C 53.582 0.084 1 1385 151 151 LEU CB C 41.371 0.084 1 1386 151 151 LEU CG C 25.470 0.084 1 1387 151 151 LEU N N 118.249 0.034 1 1388 152 152 GLU H H 6.829 0.005 1 1389 152 152 GLU HA H 4.341 0.016 1 1390 152 152 GLU HB2 H 2.020 0.016 2 1391 152 152 GLU HB3 H 1.795 0.016 2 1392 152 152 GLU HG2 H 2.569 0.016 1 1393 152 152 GLU HG3 H 2.569 0.016 1 1394 152 152 GLU C C 176.016 0.021 1 1395 152 152 GLU CA C 54.424 0.084 1 1396 152 152 GLU CB C 31.856 0.084 1 1397 152 152 GLU CG C 36.319 0.084 1 1398 152 152 GLU N N 118.374 0.034 1 1399 153 153 ASN H H 8.101 0.005 1 1400 153 153 ASN HA H 4.631 0.016 1 1401 153 153 ASN HB2 H 2.873 0.016 2 1402 153 153 ASN HB3 H 2.521 0.016 2 1403 153 153 ASN C C 175.680 0.021 1 1404 153 153 ASN CA C 52.656 0.084 1 1405 153 153 ASN CB C 38.845 0.084 1 1406 153 153 ASN N N 116.706 0.034 1 1407 154 154 PHE H H 7.463 0.005 1 1408 154 154 PHE HA H 4.319 0.016 1 1409 154 154 PHE HB2 H 3.437 0.016 2 1410 154 154 PHE HB3 H 2.699 0.016 2 1411 154 154 PHE C C 177.028 0.021 1 1412 154 154 PHE CA C 60.066 0.084 1 1413 154 154 PHE CB C 38.761 0.084 1 1414 154 154 PHE N N 116.721 0.034 1 1415 155 155 THR H H 9.426 0.005 1 1416 155 155 THR C C 173.343 0.021 1 1417 155 155 THR CA C 61.262 0.084 1 1418 155 155 THR CB C 67.595 0.084 1 1419 155 155 THR N N 114.896 0.034 1 1420 156 156 PRO HA H 4.092 0.016 1 1421 156 156 PRO HB2 H 2.394 0.016 1 1422 156 156 PRO HB3 H 2.394 0.016 1 1423 156 156 PRO C C 178.944 0.021 1 1424 156 156 PRO CA C 66.719 0.084 1 1425 156 156 PRO CB C 31.435 0.084 1 1426 156 156 PRO CG C 28.150 0.084 1 1427 156 156 PRO CD C 49.961 0.084 1 1428 157 157 ALA H H 8.105 0.005 1 1429 157 157 ALA HA H 4.138 0.016 1 1430 157 157 ALA HB H 1.338 0.016 1 1431 157 157 ALA C C 181.049 0.021 1 1432 157 157 ALA CA C 54.749 0.084 1 1433 157 157 ALA CB C 18.466 0.084 1 1434 157 157 ALA N N 118.483 0.034 1 1435 158 158 GLU H H 7.532 0.005 1 1436 158 158 GLU HA H 3.764 0.016 1 1437 158 158 GLU HB2 H 2.569 0.016 1 1438 158 158 GLU HB3 H 2.569 0.016 1 1439 158 158 GLU HG2 H 1.969 0.016 1 1440 158 158 GLU HG3 H 1.969 0.016 1 1441 158 158 GLU C C 179.955 0.021 1 1442 158 158 GLU CA C 58.298 0.084 1 1443 158 158 GLU CB C 30.929 0.084 1 1444 158 158 GLU CG C 35.813 0.084 1 1445 158 158 GLU N N 118.153 0.034 1 1446 159 159 ARG H H 9.259 0.005 1 1447 159 159 ARG HA H 3.697 0.016 1 1448 159 159 ARG HB2 H 1.946 0.016 1 1449 159 159 ARG HB3 H 1.946 0.016 1 1450 159 159 ARG HG2 H 1.778 0.016 1 1451 159 159 ARG HG3 H 1.778 0.016 1 1452 159 159 ARG HD2 H 3.252 0.016 1 1453 159 159 ARG HD3 H 3.252 0.016 1 1454 159 159 ARG C C 177.681 0.021 1 1455 159 159 ARG CA C 59.224 0.084 1 1456 159 159 ARG CB C 30.003 0.084 1 1457 159 159 ARG CG C 27.392 0.084 1 1458 159 159 ARG CD C 43.645 0.084 1 1459 159 159 ARG N N 118.538 0.034 1 1460 160 160 ALA H H 7.197 0.005 1 1461 160 160 ALA HA H 4.176 0.016 1 1462 160 160 ALA HB H 1.533 0.016 1 1463 160 160 ALA C C 178.565 0.021 1 1464 160 160 ALA CA C 54.148 0.084 1 1465 160 160 ALA CB C 18.635 0.084 1 1466 160 160 ALA N N 118.312 0.034 1 1467 161 161 GLU H H 7.700 0.005 1 1468 161 161 GLU HA H 4.648 0.016 1 1469 161 161 GLU C C 177.028 0.021 1 1470 161 161 GLU CA C 55.687 0.084 1 1471 161 161 GLU CB C 31.435 0.084 1 1472 161 161 GLU CG C 35.392 0.084 1 1473 161 161 GLU N N 114.351 0.034 1 1474 162 162 VAL H H 7.529 0.005 1 1475 162 162 VAL C C 173.996 0.021 1 1476 162 162 VAL CA C 68.622 0.084 1 1477 162 162 VAL CB C 30.713 0.084 1 1478 162 162 VAL N N 119.902 0.034 1 1479 163 163 PRO HA H 4.214 0.016 1 1480 163 163 PRO HB2 H 2.358 0.016 1 1481 163 163 PRO C C 179.239 0.021 1 1482 163 163 PRO CA C 67.140 0.084 1 1483 163 163 PRO CB C 30.677 0.084 1 1484 163 163 PRO CG C 28.571 0.084 1 1485 163 163 PRO CD C 50.129 0.084 1 1486 164 164 THR H H 7.325 0.005 1 1487 164 164 THR HA H 3.879 0.016 1 1488 164 164 THR HB H 4.311 0.016 1 1489 164 164 THR HG2 H 1.196 0.016 1 1490 164 164 THR C C 176.312 0.021 1 1491 164 164 THR CA C 66.466 0.084 1 1492 164 164 THR CB C 68.571 0.084 1 1493 164 164 THR CG2 C 22.003 0.084 1 1494 164 164 THR N N 114.164 0.034 1 1495 165 165 ILE H H 7.887 0.005 1 1496 165 165 ILE HA H 3.652 0.016 1 1497 165 165 ILE HB H 1.780 0.016 1 1498 165 165 ILE HG12 H 1.549 0.016 2 1499 165 165 ILE HG13 H 0.878 0.016 2 1500 165 165 ILE HG2 H 0.664 0.016 1 1501 165 165 ILE HD1 H 0.165 0.016 1 1502 165 165 ILE C C 178.165 0.021 1 1503 165 165 ILE CA C 65.371 0.084 1 1504 165 165 ILE CB C 38.429 0.084 1 1505 165 165 ILE CG1 C 28.824 0.084 1 1506 165 165 ILE CG2 C 17.035 0.084 1 1507 165 165 ILE CD1 C 15.013 0.084 1 1508 165 165 ILE N N 123.551 0.034 1 1509 166 166 CYS H H 8.495 0.005 1 1510 166 166 CYS HA H 3.922 0.016 1 1511 166 166 CYS HB2 H 2.993 0.016 2 1512 166 166 CYS HB3 H 2.413 0.016 2 1513 166 166 CYS C C 176.628 0.021 1 1514 166 166 CYS CA C 64.631 0.084 1 1515 166 166 CYS CB C 26.466 0.084 1 1516 166 166 CYS N N 116.496 0.034 1 1517 167 167 GLU H H 7.864 0.005 1 1518 167 167 GLU HA H 4.124 0.016 1 1519 167 167 GLU HB2 H 1.874 0.016 1 1520 167 167 GLU HB3 H 1.874 0.016 1 1521 167 167 GLU HG2 H 2.141 0.016 1 1522 167 167 GLU HG3 H 2.141 0.016 1 1523 167 167 GLU C C 178.839 0.021 1 1524 167 167 GLU CA C 59.808 0.084 1 1525 167 167 GLU CB C 29.087 0.084 1 1526 167 167 GLU CG C 36.150 0.084 1 1527 167 167 GLU N N 120.541 0.034 1 1528 168 168 GLN H H 8.136 0.005 1 1529 168 168 GLN HA H 3.983 0.016 1 1530 168 168 GLN HB2 H 2.178 0.016 2 1531 168 168 GLN HB3 H 1.971 0.016 2 1532 168 168 GLN HG2 H 2.278 0.016 2 1533 168 168 GLN HG3 H 1.950 0.016 2 1534 168 168 GLN C C 179.070 0.021 1 1535 168 168 GLN CA C 59.056 0.084 1 1536 168 168 GLN CB C 28.150 0.084 1 1537 168 168 GLN CG C 34.635 0.084 1 1538 168 168 GLN N N 119.050 0.034 1 1539 169 169 ALA H H 8.871 0.005 1 1540 169 169 ALA HA H 4.049 0.016 1 1541 169 169 ALA HB H 1.428 0.016 1 1542 169 169 ALA C C 180.460 0.021 1 1543 169 169 ALA CA C 55.089 0.084 1 1544 169 169 ALA CB C 18.635 0.084 1 1545 169 169 ALA N N 122.860 0.034 1 1546 170 170 ALA H H 8.582 0.005 1 1547 170 170 ALA HA H 3.907 0.016 1 1548 170 170 ALA HB H 1.466 0.016 1 1549 170 170 ALA C C 178.754 0.021 1 1550 170 170 ALA CA C 55.810 0.084 1 1551 170 170 ALA CB C 16.361 0.084 1 1552 170 170 ALA N N 125.148 0.034 1 1553 171 171 ASP H H 8.651 0.005 1 1554 171 171 ASP HA H 4.266 0.016 1 1555 171 171 ASP HB2 H 3.285 0.016 2 1556 171 171 ASP HB3 H 2.761 0.016 2 1557 171 171 ASP C C 179.512 0.021 1 1558 171 171 ASP CA C 57.624 0.084 1 1559 171 171 ASP CB C 39.686 0.084 1 1560 171 171 ASP N N 120.712 0.034 1 1561 172 172 ALA H H 9.145 0.005 1 1562 172 172 ALA HA H 3.916 0.016 1 1563 172 172 ALA HB H 1.555 0.016 1 1564 172 172 ALA C C 178.249 0.021 1 1565 172 172 ALA CA C 54.822 0.084 1 1566 172 172 ALA CB C 19.224 0.084 1 1567 172 172 ALA N N 122.748 0.034 1 1568 173 173 THR H H 7.974 0.005 1 1569 173 173 THR HA H 4.305 0.016 1 1570 173 173 THR HB H 3.635 0.016 1 1571 173 173 THR HG2 H 1.054 0.016 1 1572 173 173 THR C C 176.349 0.021 1 1573 173 173 THR CA C 68.066 0.084 1 1574 173 173 THR CB C 68.066 0.084 1 1575 173 173 THR CG2 C 21.413 0.084 1 1576 173 173 THR N N 115.115 0.034 1 1577 174 174 GLU H H 8.299 0.005 1 1578 174 174 GLU HA H 3.791 0.016 1 1579 174 174 GLU HB2 H 2.216 0.016 2 1580 174 174 GLU HB3 H 2.010 0.016 2 1581 174 174 GLU HG2 H 2.473 0.016 2 1582 174 174 GLU HG3 H 1.871 0.016 2 1583 174 174 GLU C C 179.197 0.021 1 1584 174 174 GLU CA C 61.329 0.084 1 1585 174 174 GLU CB C 29.919 0.084 1 1586 174 174 GLU CG C 38.171 0.084 1 1587 174 174 GLU N N 120.170 0.034 1 1588 175 175 LEU H H 8.008 0.005 1 1589 175 175 LEU HA H 4.199 0.008 1 1590 175 175 LEU HB2 H 2.033 0.008 1 1591 175 175 LEU HB3 H 1.444 0.008 1 1592 175 175 LEU HG H 0.817 0.008 1 1593 175 175 LEU HD1 H 0.853 0.008 1 1594 175 175 LEU HD2 H 0.853 0.008 1 1595 175 175 LEU C C 180.165 0.021 1 1596 175 175 LEU CA C 58.045 0.084 1 1597 175 175 LEU CB C 42.382 0.084 1 1598 175 175 LEU CG C 25.961 0.084 1 1599 175 175 LEU CD1 C 23.188 0.084 1 1600 175 175 LEU CD2 C 23.188 0.084 1 1601 175 175 LEU N N 120.884 0.034 1 1602 176 176 LEU H H 8.660 0.005 1 1603 176 176 LEU HA H 3.754 0.016 1 1604 176 176 LEU HB2 H 2.056 0.016 2 1605 176 176 LEU HB3 H 1.496 0.016 2 1606 176 176 LEU HG H 0.855 0.016 1 1607 176 176 LEU HD1 H 0.855 0.016 1 1608 176 176 LEU HD2 H 0.855 0.016 1 1609 176 176 LEU C C 179.759 0.021 1 1610 176 176 LEU CA C 57.877 0.084 1 1611 176 176 LEU CB C 41.961 0.084 1 1612 176 176 LEU CG C 25.708 0.084 1 1613 176 176 LEU CD1 C 23.098 0.084 1 1614 176 176 LEU CD2 C 23.098 0.084 1 1615 176 176 LEU N N 120.113 0.034 1 1616 177 177 ILE H H 8.168 0.005 1 1617 177 177 ILE HA H 3.309 0.016 1 1618 177 177 ILE HB H 1.815 0.016 1 1619 177 177 ILE HG12 H 0.736 0.016 1 1620 177 177 ILE HG13 H 0.736 0.016 1 1621 177 177 ILE HG2 H 0.750 0.016 1 1622 177 177 ILE HD1 H 0.667 0.016 1 1623 177 177 ILE C C 176.502 0.021 1 1624 177 177 ILE CA C 65.203 0.084 1 1625 177 177 ILE CB C 38.508 0.084 1 1626 177 177 ILE CG1 C 28.656 0.084 1 1627 177 177 ILE CG2 C 16.950 0.084 1 1628 177 177 ILE CD1 C 14.087 0.084 1 1629 177 177 ILE N N 120.308 0.034 1 1630 178 178 GLU H H 7.944 0.005 1 1631 178 178 GLU HA H 3.893 0.016 1 1632 178 178 GLU HB2 H 2.111 0.016 1 1633 178 178 GLU HB3 H 2.111 0.016 1 1634 178 178 GLU HG2 H 2.332 0.016 2 1635 178 178 GLU HG3 H 2.104 0.016 2 1636 178 178 GLU C C 178.312 0.021 1 1637 178 178 GLU CA C 59.393 0.084 1 1638 178 178 GLU CB C 31.098 0.084 1 1639 178 178 GLU CG C 36.235 0.084 1 1640 178 178 GLU N N 117.018 0.034 1 1641 179 179 GLN H H 8.764 0.005 1 1642 179 179 GLN HA H 4.449 0.016 1 1643 179 179 GLN HB2 H 1.824 0.016 1 1644 179 179 GLN HB3 H 1.824 0.016 1 1645 179 179 GLN HG2 H 2.287 0.016 1 1646 179 179 GLN HG3 H 2.287 0.016 1 1647 179 179 GLN C C 177.070 0.021 1 1648 179 179 GLN CA C 56.445 0.084 1 1649 179 179 GLN CB C 30.592 0.084 1 1650 179 179 GLN CG C 33.961 0.084 1 1651 179 179 GLN N N 113.233 0.034 1 1652 180 180 GLY H H 7.692 0.005 1 1653 180 180 GLY HA2 H 4.401 0.016 2 1654 180 180 GLY HA3 H 3.907 0.016 2 1655 180 180 GLY C C 173.512 0.021 1 1656 180 180 GLY CA C 43.814 0.084 1 1657 180 180 GLY N N 107.822 0.034 1 1658 181 181 MET H H 8.055 0.005 1 1659 181 181 MET HA H 4.139 0.016 1 1660 181 181 MET HB2 H 1.872 0.016 1 1661 181 181 MET HB3 H 1.872 0.016 1 1662 181 181 MET HG2 H 2.532 0.016 2 1663 181 181 MET HG3 H 2.044 0.016 2 1664 181 181 MET C C 176.649 0.021 1 1665 181 181 MET CA C 58.382 0.084 1 1666 181 181 MET CB C 30.435 0.084 1 1667 181 181 MET CG C 30.845 0.084 1 1668 181 181 MET N N 116.300 0.034 1 1669 182 182 GLU H H 8.949 0.005 1 1670 182 182 GLU C C 176.228 0.021 1 1671 182 182 GLU CA C 61.605 0.084 1 1672 182 182 GLU CB C 26.777 0.084 1 1673 182 182 GLU N N 117.820 0.034 1 1674 183 183 PRO HA H 4.274 0.016 1 1675 183 183 PRO HB2 H 2.274 0.016 2 1676 183 183 PRO HB3 H 1.664 0.016 2 1677 183 183 PRO HG2 H 2.077 0.016 2 1678 183 183 PRO HG3 H 1.834 0.016 2 1679 183 183 PRO HD2 H 3.709 0.016 2 1680 183 183 PRO HD3 H 3.344 0.016 2 1681 183 183 PRO C C 180.081 0.021 1 1682 183 183 PRO CA C 65.203 0.084 1 1683 183 183 PRO CB C 31.266 0.084 1 1684 183 183 PRO CG C 28.403 0.084 1 1685 183 183 PRO CD C 49.961 0.084 1 1686 184 184 ALA H H 7.555 0.005 1 1687 184 184 ALA HA H 3.877 0.016 1 1688 184 184 ALA HB H 1.196 0.016 1 1689 184 184 ALA C C 179.344 0.021 1 1690 184 184 ALA CA C 55.096 0.084 1 1691 184 184 ALA CB C 18.129 0.084 1 1692 184 184 ALA N N 118.156 0.034 1 1693 185 185 GLN H H 8.931 0.005 1 1694 185 185 GLN HA H 2.977 0.016 1 1695 185 185 GLN HB2 H 2.177 0.016 2 1696 185 185 GLN HB3 H 1.296 0.016 2 1697 185 185 GLN HG2 H 2.492 0.016 2 1698 185 185 GLN HG3 H 2.050 0.016 2 1699 185 185 GLN C C 177.575 0.021 1 1700 185 185 GLN CA C 59.056 0.084 1 1701 185 185 GLN CB C 28.571 0.084 1 1702 185 185 GLN CG C 35.056 0.084 1 1703 185 185 GLN N N 118.332 0.034 1 1704 186 186 ASN H H 7.538 0.005 1 1705 186 186 ASN HA H 4.199 0.016 1 1706 186 186 ASN HB2 H 2.753 0.016 1 1707 186 186 ASN HB3 H 2.753 0.016 1 1708 186 186 ASN C C 177.175 0.021 1 1709 186 186 ASN CA C 55.771 0.084 1 1710 186 186 ASN CB C 38.256 0.084 1 1711 186 186 ASN N N 114.757 0.034 1 1712 187 187 ARG H H 7.075 0.005 1 1713 187 187 ARG HA H 4.154 0.016 1 1714 187 187 ARG HB2 H 1.743 0.016 1 1715 187 187 ARG HB3 H 1.743 0.016 1 1716 187 187 ARG HG2 H 1.694 0.016 1 1717 187 187 ARG HG3 H 1.694 0.016 1 1718 187 187 ARG HD2 H 3.222 0.016 1 1719 187 187 ARG HD3 H 3.222 0.016 1 1720 187 187 ARG C C 177.323 0.021 1 1721 187 187 ARG CA C 57.877 0.084 1 1722 187 187 ARG CB C 31.098 0.084 1 1723 187 187 ARG CG C 26.635 0.084 1 1724 187 187 ARG CD C 43.224 0.084 1 1725 187 187 ARG N N 116.565 0.034 1 1726 188 188 VAL H H 8.495 0.005 1 1727 188 188 VAL C C 178.839 0.021 1 1728 188 188 VAL CA C 64.361 0.084 1 1729 188 188 VAL CB C 31.435 0.084 1 1730 188 188 VAL CG1 C 23.098 0.084 1 1731 188 188 VAL CG2 C 20.487 0.084 1 1732 188 188 VAL N N 117.928 0.034 1 1733 189 189 HIS H H 8.632 0.005 1 1734 189 189 HIS HA H 4.655 0.016 1 1735 189 189 HIS HB2 H 3.278 0.016 2 1736 189 189 HIS HB3 H 3.117 0.016 2 1737 189 189 HIS C C 175.175 0.021 1 1738 189 189 HIS CA C 56.455 0.084 1 1739 189 189 HIS CB C 27.561 0.084 1 1740 189 189 HIS N N 117.553 0.034 1 1741 190 190 ALA H H 7.047 0.005 1 1742 190 190 ALA HA H 4.523 0.016 1 1743 190 190 ALA HB H 1.518 0.016 1 1744 190 190 ALA C C 178.081 0.021 1 1745 190 190 ALA CA C 51.849 0.084 1 1746 190 190 ALA CB C 19.503 0.084 1 1747 190 190 ALA N N 119.544 0.034 1 1748 191 191 TRP H H 7.636 0.005 1 1749 191 191 TRP HA H 4.775 0.016 1 1750 191 191 TRP HB2 H 3.465 0.016 2 1751 191 191 TRP HB3 H 3.225 0.016 2 1752 191 191 TRP C C 176.754 0.021 1 1753 191 191 TRP CA C 56.529 0.084 1 1754 191 191 TRP CB C 29.329 0.084 1 1755 191 191 TRP N N 121.150 0.034 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 92 1286 '93,94,1287,1288' '95,96,1289,1290' '97,98,1291,1292' '99,1293' '100,1294' '101,1295' '102,1296' '103,1297' '104,1298' '105,1299' '106,1300' '107,1301' stop_ save_